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 3fcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNYIEDIKNY IPFNEQEERD KELFLRCLND FHDILTRDNT IAHLTSSAFA DATA SEQUENCE VNKERNKFLX IHHNIYNSWA WTGGHSDNEK DQLKVAIKEL KEETGVKNPT DATA SEQUENCE PLLDKAFALD VLTVNGHIKR GKYVSSHLHL NLTYLIECSE DETLXLKEXX DATA SEQUENCE XXGVXWIPFN EISKYCSEPH XIPIYEKLIN KLKT 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.960 176.870 0.150 0.000 1.165 1 L CA 0.000 54.919 54.840 0.131 0.000 0.813 1 L CB 0.000 42.148 42.059 0.149 0.000 0.961 2 N N 3.545 122.319 118.700 0.123 0.000 2.301 2 N HA -0.122 4.613 4.740 -0.008 0.000 0.267 2 N C 0.986 176.593 175.510 0.162 0.000 1.304 2 N CA 0.781 53.922 53.050 0.151 0.000 0.851 2 N CB 0.521 39.056 38.487 0.080 0.000 1.070 2 N HN 0.734 nan 8.380 nan 0.000 0.483 3 Y N 4.950 125.306 120.300 0.092 0.000 2.030 3 Y HA -0.291 4.256 4.550 -0.006 0.000 0.272 3 Y C 2.006 177.977 175.900 0.117 0.000 1.185 3 Y CA 1.480 59.651 58.100 0.117 0.000 1.120 3 Y CB -0.778 37.749 38.460 0.112 0.000 0.955 3 Y HN 0.547 nan 8.280 nan 0.000 0.495 4 I N 0.626 120.659 120.570 -0.895 0.000 2.194 4 I HA -0.321 3.844 4.170 -0.008 0.000 0.246 4 I C 2.770 178.780 176.117 -0.179 0.000 1.093 4 I CA 2.276 63.234 61.300 -0.569 0.000 1.355 4 I CB -0.535 37.094 38.000 -0.619 0.000 1.046 4 I HN 0.475 nan 8.210 nan 0.000 0.413 5 E N 0.664 120.796 120.200 -0.113 0.000 2.107 5 E HA -0.242 4.103 4.350 -0.008 0.000 0.191 5 E C 1.864 178.483 176.600 0.033 0.000 0.982 5 E CA 0.951 57.337 56.400 -0.022 0.000 0.809 5 E CB 0.069 29.768 29.700 -0.001 0.000 0.756 5 E HN 0.343 nan 8.360 nan 0.000 0.459 6 D N 0.585 121.025 120.400 0.067 0.000 2.087 6 D HA -0.186 4.450 4.640 -0.008 0.000 0.192 6 D C 1.997 178.370 176.300 0.121 0.000 0.993 6 D CA 1.067 55.141 54.000 0.123 0.000 0.828 6 D CB -0.057 40.853 40.800 0.184 0.000 0.968 6 D HN 0.168 nan 8.370 nan 0.000 0.448 7 I N 1.259 121.896 120.570 0.110 0.000 2.052 7 I HA -0.286 3.879 4.170 -0.008 0.000 0.235 7 I C 2.447 178.619 176.117 0.091 0.000 1.046 7 I CA 1.341 62.705 61.300 0.106 0.000 1.308 7 I CB -1.131 36.980 38.000 0.184 0.000 1.031 7 I HN 0.099 nan 8.210 nan 0.000 0.395 8 K N 0.525 120.964 120.400 0.066 0.000 2.089 8 K HA -0.226 4.089 4.320 -0.008 0.000 0.210 8 K C 1.506 178.134 176.600 0.047 0.000 1.048 8 K CA 2.086 58.403 56.287 0.048 0.000 0.926 8 K CB -0.316 32.197 32.500 0.022 0.000 0.714 8 K HN 0.375 nan 8.250 nan 0.000 0.448 9 N N -0.621 118.112 118.700 0.056 0.000 2.336 9 N HA -0.033 4.702 4.740 -0.008 0.000 0.189 9 N C -0.388 175.149 175.510 0.046 0.000 1.113 9 N CA -0.144 52.930 53.050 0.040 0.000 0.858 9 N CB 0.122 38.629 38.487 0.033 0.000 0.970 9 N HN 0.146 nan 8.380 nan 0.000 0.471 10 Y N 1.736 122.015 120.300 -0.035 0.000 2.620 10 Y HA 0.108 4.654 4.550 -0.008 0.000 0.330 10 Y C -0.003 175.862 175.900 -0.058 0.000 1.186 10 Y CA -0.296 57.770 58.100 -0.057 0.000 1.467 10 Y CB 0.220 38.618 38.460 -0.103 0.000 1.262 10 Y HN -0.025 nan 8.280 nan 0.000 0.550 11 I N 9.870 129.957 120.570 -0.805 0.000 2.301 11 I HA 0.218 4.383 4.170 -0.008 0.000 0.292 11 I C -2.098 173.559 176.117 -0.766 0.000 1.046 11 I CA -2.044 58.909 61.300 -0.579 0.000 1.282 11 I CB 0.691 38.476 38.000 -0.359 0.000 1.409 11 I HN 0.541 nan 8.210 nan 0.000 0.484 12 P HA -0.093 nan 4.420 nan 0.000 0.264 12 P C 0.118 177.377 177.300 -0.067 0.000 1.183 12 P CA 0.246 63.282 63.100 -0.107 0.000 0.763 12 P CB 0.460 32.143 31.700 -0.028 0.000 0.807 13 F N 3.618 123.497 119.950 -0.118 0.000 2.317 13 F HA 0.029 4.552 4.527 -0.007 0.000 0.293 13 F C 0.791 176.548 175.800 -0.072 0.000 1.085 13 F CA 0.877 58.809 58.000 -0.114 0.000 1.390 13 F CB 0.180 39.114 39.000 -0.110 0.000 1.077 13 F HN 0.333 nan 8.300 nan 0.000 0.517 14 N N -1.722 116.965 118.700 -0.021 0.000 3.316 14 N HA 0.121 4.856 4.740 -0.008 0.000 0.300 14 N C 0.495 175.986 175.510 -0.031 0.000 1.567 14 N CA -0.437 52.551 53.050 -0.104 0.000 0.821 14 N CB -0.034 38.431 38.487 -0.037 0.000 1.748 14 N HN -0.119 nan 8.380 nan 0.000 0.603 15 E N -0.564 119.616 120.200 -0.034 0.000 2.051 15 E HA -0.246 4.099 4.350 -0.008 0.000 0.192 15 E C 1.389 177.994 176.600 0.009 0.000 0.991 15 E CA 1.970 58.361 56.400 -0.015 0.000 0.799 15 E CB -0.060 29.629 29.700 -0.019 0.000 0.748 15 E HN 0.718 nan 8.360 nan 0.000 0.449 16 Q N 0.830 120.643 119.800 0.021 0.000 2.181 16 Q HA -0.161 4.174 4.340 -0.008 0.000 0.205 16 Q C 1.603 177.626 176.000 0.039 0.000 0.980 16 Q CA 1.733 57.556 55.803 0.032 0.000 0.862 16 Q CB -0.375 28.383 28.738 0.033 0.000 0.905 16 Q HN 0.268 nan 8.270 nan 0.000 0.429 17 E N 0.380 120.611 120.200 0.052 0.000 2.152 17 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 17 E C 1.953 178.579 176.600 0.042 0.000 0.983 17 E CA 0.834 57.271 56.400 0.060 0.000 0.818 17 E CB 0.043 29.832 29.700 0.149 0.000 0.758 17 E HN 0.488 nan 8.360 nan 0.000 0.467 18 E N 0.862 121.080 120.200 0.030 0.000 2.031 18 E HA -0.153 4.192 4.350 -0.008 0.000 0.193 18 E C 2.144 178.758 176.600 0.022 0.000 0.994 18 E CA 0.802 57.211 56.400 0.015 0.000 0.800 18 E CB -0.043 29.655 29.700 -0.002 0.000 0.752 18 E HN 0.155 nan 8.360 nan 0.000 0.447 19 R N 0.975 121.491 120.500 0.027 0.000 2.066 19 R HA -0.100 4.235 4.340 -0.008 0.000 0.232 19 R C 1.881 178.220 176.300 0.065 0.000 1.131 19 R CA 1.053 57.176 56.100 0.039 0.000 0.955 19 R CB -0.726 29.595 30.300 0.035 0.000 0.851 19 R HN 0.184 nan 8.270 nan 0.000 0.432 20 D N 0.733 121.173 120.400 0.066 0.000 2.149 20 D HA -0.149 4.486 4.640 -0.008 0.000 0.198 20 D C 1.790 178.152 176.300 0.103 0.000 0.990 20 D CA 1.123 55.192 54.000 0.114 0.000 0.839 20 D CB -0.110 40.737 40.800 0.078 0.000 0.948 20 D HN 0.204 nan 8.370 nan 0.000 0.460 21 K N 0.818 121.202 120.400 -0.026 0.000 2.097 21 K HA -0.154 4.161 4.320 -0.008 0.000 0.206 21 K C 1.751 178.406 176.600 0.092 0.000 1.049 21 K CA 1.148 57.394 56.287 -0.068 0.000 0.933 21 K CB 0.093 32.575 32.500 -0.029 0.000 0.717 21 K HN 0.126 nan 8.250 nan 0.000 0.442 22 E N 0.713 120.965 120.200 0.086 0.000 2.110 22 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 22 E C 2.082 178.758 176.600 0.127 0.000 0.988 22 E CA 1.104 57.557 56.400 0.088 0.000 0.804 22 E CB -0.107 29.627 29.700 0.056 0.000 0.745 22 E HN 0.324 nan 8.360 nan 0.000 0.458 23 L N 0.050 121.379 121.223 0.176 0.000 2.093 23 L HA -0.136 4.199 4.340 -0.008 0.000 0.208 23 L C 1.991 179.008 176.870 0.245 0.000 1.085 23 L CA 0.862 55.813 54.840 0.184 0.000 0.755 23 L CB -0.055 42.117 42.059 0.189 0.000 0.904 23 L HN 0.015 nan 8.230 nan 0.000 0.435 24 F N -0.008 119.979 119.950 0.062 0.000 2.102 24 F HA -0.238 4.284 4.527 -0.009 0.000 0.298 24 F C 2.221 178.063 175.800 0.069 0.000 1.105 24 F CA 1.661 59.708 58.000 0.078 0.000 1.239 24 F CB -0.659 38.383 39.000 0.071 0.000 0.991 24 F HN -0.028 nan 8.300 nan 0.000 0.474 25 L N -0.753 120.624 121.223 0.257 0.000 2.012 25 L HA -0.238 4.097 4.340 -0.008 0.000 0.210 25 L C 2.569 179.482 176.870 0.072 0.000 1.073 25 L CA 1.370 56.292 54.840 0.137 0.000 0.748 25 L CB -0.627 41.489 42.059 0.095 0.000 0.891 25 L HN -0.002 nan 8.230 nan 0.000 0.431 26 R N -0.108 120.424 120.500 0.054 0.000 2.105 26 R HA -0.170 4.165 4.340 -0.008 0.000 0.239 26 R C 2.268 178.518 176.300 -0.083 0.000 1.135 26 R CA 1.934 58.022 56.100 -0.020 0.000 0.967 26 R CB -1.018 29.271 30.300 -0.018 0.000 0.861 26 R HN 0.376 nan 8.270 nan 0.000 0.442 27 C N -0.396 118.901 119.300 -0.005 0.000 2.440 27 C HA 0.053 4.508 4.460 -0.008 0.000 0.278 27 C C 2.513 177.544 174.990 0.069 0.000 1.295 27 C CA 0.406 59.449 59.018 0.042 0.000 1.738 27 C CB -0.987 26.886 27.740 0.221 0.000 1.987 27 C HN 0.487 nan 8.230 nan 0.000 0.492 28 L N 1.036 122.308 121.223 0.081 0.000 2.046 28 L HA -0.159 4.176 4.340 -0.008 0.000 0.208 28 L C 2.456 179.339 176.870 0.021 0.000 1.077 28 L CA 1.334 56.223 54.840 0.082 0.000 0.747 28 L CB -0.733 41.374 42.059 0.080 0.000 0.896 28 L HN 0.446 nan 8.230 nan 0.000 0.432 29 N N 0.048 118.733 118.700 -0.025 0.000 2.062 29 N HA -0.160 4.575 4.740 -0.008 0.000 0.191 29 N C 1.406 176.846 175.510 -0.117 0.000 1.042 29 N CA 1.564 54.580 53.050 -0.057 0.000 0.845 29 N CB -0.250 38.199 38.487 -0.062 0.000 1.024 29 N HN 0.330 nan 8.380 nan 0.000 0.424 30 D N -0.451 119.801 120.400 -0.246 0.000 2.277 30 D HA -0.002 4.633 4.640 -0.008 0.000 0.208 30 D C -0.001 176.011 176.300 -0.480 0.000 0.962 30 D CA 0.477 54.238 54.000 -0.399 0.000 0.865 30 D CB -0.002 40.440 40.800 -0.597 0.000 0.939 30 D HN 0.097 nan 8.370 nan 0.000 0.510 31 F N 0.614 120.448 119.950 -0.193 0.000 2.422 31 F HA 0.204 4.727 4.527 -0.007 0.000 0.333 31 F C 1.527 177.133 175.800 -0.324 0.000 1.095 31 F CA -1.276 56.473 58.000 -0.418 0.000 1.038 31 F CB 0.964 39.792 39.000 -0.287 0.000 1.156 31 F HN -0.128 nan 8.300 nan 0.000 0.483 32 H N -0.383 118.850 119.070 0.271 0.000 2.265 32 H HA -0.083 4.468 4.556 -0.009 0.000 0.295 32 H C -0.007 175.405 175.328 0.141 0.000 1.084 32 H CA 1.529 57.669 56.048 0.154 0.000 1.261 32 H CB -0.159 29.672 29.762 0.115 0.000 1.360 32 H HN 0.514 nan 8.280 nan 0.000 0.487 33 D N -1.179 119.395 120.400 0.290 0.000 2.753 33 D HA 0.235 4.870 4.640 -0.008 0.000 0.224 33 D C -0.253 176.134 176.300 0.146 0.000 1.213 33 D CA -0.635 53.483 54.000 0.197 0.000 0.833 33 D CB 1.672 42.565 40.800 0.154 0.000 1.607 33 D HN 0.305 nan 8.370 nan 0.000 0.463 34 I N 0.324 120.968 120.570 0.124 0.000 3.966 34 I HA 0.326 4.491 4.170 -0.008 0.000 0.324 34 I C -0.070 176.068 176.117 0.035 0.000 1.517 34 I CA -0.436 60.913 61.300 0.082 0.000 1.117 34 I CB 0.234 38.298 38.000 0.108 0.000 1.190 34 I HN 0.266 nan 8.210 nan 0.000 0.466 35 L N 1.428 122.642 121.223 -0.016 0.000 2.477 35 L HA 0.231 4.566 4.340 -0.008 0.000 0.220 35 L C 1.167 177.967 176.870 -0.117 0.000 1.106 35 L CA 0.840 55.609 54.840 -0.118 0.000 0.851 35 L CB 0.170 42.126 42.059 -0.172 0.000 0.994 35 L HN 0.574 nan 8.230 nan 0.000 0.462 36 T N -4.325 110.172 114.554 -0.095 0.000 2.907 36 T HA 0.317 4.662 4.350 -0.008 0.000 0.290 36 T C 0.698 175.256 174.700 -0.237 0.000 1.066 36 T CA -0.837 61.166 62.100 -0.162 0.000 1.012 36 T CB 1.544 70.345 68.868 -0.112 0.000 1.184 36 T HN -0.027 nan 8.240 nan 0.000 0.522 37 R N 0.161 120.464 120.500 -0.328 0.000 2.328 37 R HA 0.085 4.420 4.340 -0.008 0.000 0.200 37 R C 0.471 176.693 176.300 -0.130 0.000 0.983 37 R CA 0.246 56.146 56.100 -0.333 0.000 1.062 37 R CB -0.289 29.797 30.300 -0.357 0.000 0.956 37 R HN 0.612 nan 8.270 nan 0.000 0.479 38 D N 0.703 121.042 120.400 -0.101 0.000 2.269 38 D HA -0.093 4.542 4.640 -0.008 0.000 0.208 38 D C 0.361 176.634 176.300 -0.046 0.000 0.963 38 D CA 0.939 54.895 54.000 -0.072 0.000 0.864 38 D CB -0.017 40.744 40.800 -0.065 0.000 0.936 38 D HN 0.021 nan 8.370 nan 0.000 0.505 39 N N 0.200 118.895 118.700 -0.009 0.000 2.437 39 N HA -0.005 4.730 4.740 -0.008 0.000 0.243 39 N C 0.649 176.137 175.510 -0.037 0.000 1.041 39 N CA 0.171 53.197 53.050 -0.041 0.000 0.940 39 N CB 0.933 39.363 38.487 -0.095 0.000 1.133 39 N HN -0.021 nan 8.380 nan 0.000 0.506 40 T N 0.892 115.388 114.554 -0.096 0.000 3.113 40 T HA 0.108 4.453 4.350 -0.008 0.000 0.256 40 T C 1.808 176.429 174.700 -0.131 0.000 1.131 40 T CA 0.460 62.483 62.100 -0.129 0.000 1.074 40 T CB 0.020 68.838 68.868 -0.083 0.000 0.944 40 T HN 0.460 nan 8.240 nan 0.000 0.516 41 I N 0.853 121.315 120.570 -0.180 0.000 2.512 41 I HA 0.459 4.624 4.170 -0.008 0.000 0.247 41 I C 1.267 177.298 176.117 -0.144 0.000 1.094 41 I CA 0.197 61.420 61.300 -0.128 0.000 1.427 41 I CB 0.089 38.002 38.000 -0.146 0.000 1.149 41 I HN 0.356 nan 8.210 nan 0.000 0.438 42 A N 0.199 122.829 122.820 -0.317 0.000 2.574 42 A HA 0.718 5.033 4.320 -0.008 0.000 0.297 42 A C -1.537 175.903 177.584 -0.239 0.000 1.062 42 A CA -0.390 51.494 52.037 -0.256 0.000 0.686 42 A CB 0.855 19.790 19.000 -0.109 0.000 1.285 42 A HN 0.477 nan 8.150 nan 0.000 0.403 43 H N -0.084 118.975 119.070 -0.018 0.000 3.064 43 H HA 0.603 5.155 4.556 -0.006 0.000 0.352 43 H C -1.166 174.096 175.328 -0.111 0.000 1.260 43 H CA -1.073 54.937 56.048 -0.063 0.000 1.160 43 H CB 0.314 30.056 29.762 -0.034 0.000 1.879 43 H HN 0.592 nan 8.280 nan 0.000 0.544 44 L N 2.537 123.792 121.223 0.054 0.000 2.490 44 L HA 0.359 4.695 4.340 -0.008 0.000 0.274 44 L C -0.006 176.822 176.870 -0.071 0.000 1.201 44 L CA 1.245 56.070 54.840 -0.025 0.000 0.869 44 L CB 0.202 42.235 42.059 -0.043 0.000 1.123 44 L HN 1.168 nan 8.230 nan 0.000 0.484 45 T N 0.809 115.304 114.554 -0.098 0.000 2.883 45 T HA 0.521 4.867 4.350 -0.008 0.000 0.301 45 T C -0.614 174.041 174.700 -0.074 0.000 1.158 45 T CA -0.745 61.243 62.100 -0.186 0.000 1.007 45 T CB 1.908 70.532 68.868 -0.408 0.000 1.186 45 T HN 0.548 nan 8.240 nan 0.000 0.499 46 S N 0.211 115.856 115.700 -0.091 0.000 2.536 46 S HA 0.809 5.274 4.470 -0.008 0.000 0.287 46 S C -0.900 173.608 174.600 -0.153 0.000 1.101 46 S CA -0.508 57.676 58.200 -0.026 0.000 0.950 46 S CB 1.507 64.728 63.200 0.033 0.000 1.056 46 S HN 0.897 nan 8.310 nan 0.000 0.481 47 S N 1.506 117.070 115.700 -0.228 0.000 2.709 47 S HA 0.914 5.379 4.470 -0.008 0.000 0.302 47 S C -1.056 173.437 174.600 -0.179 0.000 1.127 47 S CA -0.657 57.239 58.200 -0.505 0.000 0.905 47 S CB 1.715 64.006 63.200 -1.515 0.000 1.151 47 S HN 1.080 nan 8.310 nan 0.000 0.510 48 A N 1.261 124.018 122.820 -0.105 0.000 2.335 48 A HA 0.682 4.997 4.320 -0.008 0.000 0.304 48 A C -1.260 176.525 177.584 0.336 0.000 1.118 48 A CA -0.444 51.668 52.037 0.126 0.000 0.757 48 A CB 0.296 19.350 19.000 0.090 0.000 1.188 48 A HN 0.650 nan 8.150 nan 0.000 0.460 49 F N 3.994 123.991 119.950 0.078 0.000 2.541 49 F HA 0.549 5.070 4.527 -0.009 0.000 0.351 49 F C 0.571 176.243 175.800 -0.214 0.000 1.209 49 F CA -1.720 56.208 58.000 -0.120 0.000 1.277 49 F CB -0.070 38.835 39.000 -0.158 0.000 1.632 49 F HN 0.628 nan 8.300 nan 0.000 0.619 50 A N 5.686 128.458 122.820 -0.080 0.000 2.395 50 A HA 0.543 4.858 4.320 -0.008 0.000 0.286 50 A C -0.375 177.080 177.584 -0.216 0.000 1.193 50 A CA -0.031 51.926 52.037 -0.134 0.000 0.852 50 A CB -0.512 18.461 19.000 -0.045 0.000 1.118 50 A HN 0.745 nan 8.150 nan 0.000 0.524 51 V N 2.178 121.944 119.914 -0.246 0.000 2.667 51 V HA 0.616 4.731 4.120 -0.008 0.000 0.308 51 V C 0.105 176.301 176.094 0.171 0.000 1.048 51 V CA -1.230 61.020 62.300 -0.083 0.000 0.928 51 V CB 1.594 33.156 31.823 -0.434 0.000 1.004 51 V HN 0.922 nan 8.190 nan 0.000 0.444 52 N N 2.779 121.547 118.700 0.113 0.000 2.347 52 N HA 0.198 4.934 4.740 -0.008 0.000 0.253 52 N C 0.591 175.964 175.510 -0.227 0.000 1.274 52 N CA -0.242 52.604 53.050 -0.341 0.000 0.941 52 N CB 0.655 38.614 38.487 -0.881 0.000 1.200 52 N HN 0.774 nan 8.380 nan 0.000 0.514 53 K N -0.107 120.143 120.400 -0.250 0.000 2.103 53 K HA -0.145 4.170 4.320 -0.008 0.000 0.207 53 K C 1.037 177.542 176.600 -0.158 0.000 1.048 53 K CA 1.681 57.866 56.287 -0.169 0.000 0.930 53 K CB -0.063 32.342 32.500 -0.158 0.000 0.716 53 K HN 0.536 nan 8.250 nan 0.000 0.444 54 E N 0.447 120.526 120.200 -0.202 0.000 2.502 54 E HA 0.018 4.363 4.350 -0.008 0.000 0.194 54 E C -0.484 176.018 176.600 -0.163 0.000 1.062 54 E CA 0.093 56.390 56.400 -0.171 0.000 0.867 54 E CB -0.068 29.516 29.700 -0.194 0.000 0.888 54 E HN 0.144 nan 8.360 nan 0.000 0.510 55 R N 0.384 120.778 120.500 -0.176 0.000 3.333 55 R HA -0.212 4.123 4.340 -0.008 0.000 0.256 55 R C -0.166 175.967 176.300 -0.278 0.000 1.010 55 R CA 0.844 56.875 56.100 -0.114 0.000 0.680 55 R CB -2.432 27.866 30.300 -0.003 0.000 1.102 55 R HN 0.344 nan 8.270 nan 0.000 0.440 56 N N -0.980 117.343 118.700 -0.628 0.000 2.067 56 N HA 0.085 4.820 4.740 -0.008 0.000 0.227 56 N C -0.415 174.334 175.510 -1.268 0.000 1.348 56 N CA -0.231 52.242 53.050 -0.961 0.000 0.879 56 N CB 0.747 38.977 38.487 -0.428 0.000 1.109 56 N HN 0.184 nan 8.380 nan 0.000 0.501 57 K N 0.082 119.998 120.400 -0.807 0.000 2.375 57 K HA 0.365 4.680 4.320 -0.008 0.000 0.249 57 K C -1.817 175.039 176.600 0.426 0.000 0.942 57 K CA -0.670 55.525 56.287 -0.154 0.000 0.806 57 K CB 2.415 34.949 32.500 0.055 0.000 1.227 57 K HN 0.029 nan 8.250 nan 0.000 0.430 58 F N 3.984 124.218 119.950 0.475 0.000 2.375 58 F HA 0.257 4.779 4.527 -0.009 0.000 0.361 58 F C -0.243 175.599 175.800 0.071 0.000 1.117 58 F CA -1.377 56.885 58.000 0.437 0.000 1.037 58 F CB 0.746 40.017 39.000 0.452 0.000 1.192 58 F HN 0.382 nan 8.300 nan 0.000 0.452 62 H N 4.306 122.717 119.070 -1.098 0.000 2.580 62 H HA 0.550 5.100 4.556 -0.009 0.000 0.322 62 H C -0.984 173.858 175.328 -0.810 0.000 1.082 62 H CA 0.191 55.359 56.048 -1.465 0.000 1.383 62 H CB 0.661 29.356 29.762 -1.778 0.000 1.450 62 H HN 0.540 nan 8.280 nan 0.000 0.505 63 H N 4.907 123.372 119.070 -1.008 0.000 2.519 63 H HA 0.084 4.635 4.556 -0.009 0.000 0.316 63 H C 0.628 175.460 175.328 -0.827 0.000 1.065 63 H CA -0.461 55.189 56.048 -0.662 0.000 1.264 63 H CB 0.951 30.484 29.762 -0.383 0.000 1.413 63 H HN 0.775 nan 8.280 nan 0.000 0.465 64 N N 2.597 121.068 118.700 -0.381 0.000 2.651 64 N HA -0.126 4.609 4.740 -0.008 0.000 0.193 64 N C 1.307 176.680 175.510 -0.228 0.000 1.149 64 N CA 0.381 53.292 53.050 -0.231 0.000 0.933 64 N CB 0.283 38.710 38.487 -0.100 0.000 0.974 64 N HN 0.521 nan 8.380 nan 0.000 0.448 65 I N 0.320 120.715 120.570 -0.291 0.000 4.172 65 I HA -0.154 4.011 4.170 -0.008 0.000 0.091 65 I C 0.350 176.230 176.117 -0.395 0.000 1.196 65 I CA 0.290 61.334 61.300 -0.428 0.000 1.244 65 I CB -0.365 37.364 38.000 -0.451 0.000 1.260 65 I HN -0.067 nan 8.210 nan 0.000 0.588 66 Y N 2.395 122.665 120.300 -0.050 0.000 3.057 66 Y HA 0.164 4.710 4.550 -0.007 0.000 0.389 66 Y C 0.680 176.586 175.900 0.011 0.000 1.049 66 Y CA 0.197 58.290 58.100 -0.010 0.000 1.876 66 Y CB -2.079 36.381 38.460 0.000 0.000 1.918 66 Y HN 0.470 nan 8.280 nan 0.000 0.446 67 N N 0.486 119.228 118.700 0.070 0.000 2.686 67 N HA -0.246 4.489 4.740 -0.008 0.000 0.261 67 N C -0.592 175.020 175.510 0.170 0.000 1.001 67 N CA 0.940 54.095 53.050 0.175 0.000 0.764 67 N CB -0.671 37.962 38.487 0.244 0.000 0.898 67 N HN 0.355 nan 8.380 nan 0.000 0.544 68 S N -0.080 115.609 115.700 -0.019 0.000 2.600 68 S HA 0.786 5.251 4.470 -0.008 0.000 0.300 68 S C -1.180 173.398 174.600 -0.037 0.000 1.087 68 S CA -0.690 57.572 58.200 0.105 0.000 0.965 68 S CB 0.655 63.934 63.200 0.132 0.000 1.089 68 S HN 0.359 nan 8.310 nan 0.000 0.496 69 W N 1.723 123.091 121.300 0.114 0.000 2.573 69 W HA 0.765 5.420 4.660 -0.009 0.000 0.326 69 W C 0.072 176.557 176.519 -0.057 0.000 1.049 69 W CA -0.253 57.098 57.345 0.009 0.000 1.220 69 W CB 1.807 31.259 29.460 -0.014 0.000 1.373 69 W HN 0.886 nan 8.180 nan 0.000 0.507 70 A N 2.637 125.522 122.820 0.109 0.000 2.583 70 A HA 0.784 5.099 4.320 -0.008 0.000 0.289 70 A C -1.328 176.324 177.584 0.114 0.000 1.151 70 A CA -0.943 51.139 52.037 0.075 0.000 0.695 70 A CB 0.420 19.599 19.000 0.298 0.000 1.290 70 A HN 0.630 nan 8.150 nan 0.000 0.419 71 W N 0.694 122.011 121.300 0.028 0.000 2.049 71 W HA 0.546 5.202 4.660 -0.006 0.000 0.356 71 W C 0.325 176.935 176.519 0.150 0.000 1.323 71 W CA 0.000 57.417 57.345 0.121 0.000 1.336 71 W CB -1.366 28.318 29.460 0.373 0.000 1.176 71 W HN 0.932 nan 8.180 nan 0.000 0.623 72 T N -0.426 114.331 114.554 0.339 0.000 2.922 72 T HA 0.791 5.136 4.350 -0.008 0.000 0.285 72 T C 0.137 174.824 174.700 -0.023 0.000 1.005 72 T CA 0.189 62.374 62.100 0.141 0.000 1.061 72 T CB 1.342 70.256 68.868 0.077 0.000 1.007 72 T HN 1.377 nan 8.240 nan 0.000 0.502 73 G N -0.717 108.069 108.800 -0.023 0.000 2.322 73 G HA2 0.650 4.605 3.960 -0.008 0.000 0.295 73 G HA3 0.650 4.605 3.960 -0.008 0.000 0.295 73 G C -0.702 174.178 174.900 -0.033 0.000 1.369 73 G CA -0.285 44.746 45.100 -0.114 0.000 0.821 73 G HN 1.378 nan 8.290 nan 0.000 0.536 74 G N -1.823 106.935 108.800 -0.070 0.000 2.441 74 G HA2 0.567 4.522 3.960 -0.008 0.000 0.294 74 G HA3 0.567 4.522 3.960 -0.008 0.000 0.294 74 G C -1.664 173.173 174.900 -0.105 0.000 1.393 74 G CA -0.827 44.261 45.100 -0.020 0.000 0.796 74 G HN 0.835 nan 8.290 nan 0.000 0.494 75 H N 0.234 119.238 119.070 -0.110 0.000 2.732 75 H HA 0.380 4.931 4.556 -0.009 0.000 0.351 75 H C 1.591 176.829 175.328 -0.151 0.000 1.090 75 H CA 0.788 56.733 56.048 -0.170 0.000 1.431 75 H CB 1.565 31.208 29.762 -0.198 0.000 1.447 75 H HN 0.309 nan 8.280 nan 0.000 0.582 76 S N 1.247 116.910 115.700 -0.062 0.000 2.423 76 S HA -0.136 4.330 4.470 -0.008 0.000 0.231 76 S C 0.149 174.692 174.600 -0.096 0.000 1.014 76 S CA 0.798 58.941 58.200 -0.096 0.000 0.965 76 S CB -0.136 62.979 63.200 -0.141 0.000 0.785 76 S HN 0.778 nan 8.310 nan 0.000 0.495 77 D N 1.458 121.800 120.400 -0.096 0.000 2.755 77 D HA -0.192 4.443 4.640 -0.008 0.000 0.227 77 D C 0.493 176.728 176.300 -0.108 0.000 1.211 77 D CA 0.780 54.711 54.000 -0.115 0.000 0.663 77 D CB -1.413 39.326 40.800 -0.101 0.000 0.983 77 D HN 0.391 nan 8.370 nan 0.000 0.407 78 N N -1.141 117.486 118.700 -0.122 0.000 2.965 78 N HA -0.210 4.525 4.740 -0.008 0.000 0.232 78 N C -0.364 175.080 175.510 -0.111 0.000 0.913 78 N CA 1.462 54.446 53.050 -0.110 0.000 0.981 78 N CB -0.206 38.234 38.487 -0.079 0.000 1.077 78 N HN 0.439 nan 8.380 nan 0.000 0.589 79 E N 0.970 121.102 120.200 -0.114 0.000 2.289 79 E HA 0.166 4.511 4.350 -0.008 0.000 0.278 79 E C 0.668 177.181 176.600 -0.145 0.000 1.032 79 E CA 0.089 56.430 56.400 -0.100 0.000 0.854 79 E CB 0.742 30.391 29.700 -0.086 0.000 1.046 79 E HN 0.328 nan 8.360 nan 0.000 0.409 80 K N 1.983 122.317 120.400 -0.111 0.000 2.284 80 K HA 0.009 4.324 4.320 -0.008 0.000 0.198 80 K C 0.334 176.924 176.600 -0.017 0.000 1.048 80 K CA 0.060 56.271 56.287 -0.127 0.000 0.987 80 K CB 0.347 32.866 32.500 0.032 0.000 0.800 80 K HN 0.288 nan 8.250 nan 0.000 0.486 81 D N 1.727 122.119 120.400 -0.013 0.000 2.374 81 D HA -0.008 4.627 4.640 -0.008 0.000 0.240 81 D C 0.665 176.914 176.300 -0.084 0.000 1.229 81 D CA 0.157 54.150 54.000 -0.012 0.000 0.895 81 D CB 0.998 41.782 40.800 -0.027 0.000 1.046 81 D HN -0.019 nan 8.370 nan 0.000 0.498 82 Q N 2.892 122.650 119.800 -0.069 0.000 2.224 82 Q HA -0.108 4.227 4.340 -0.008 0.000 0.203 82 Q C 1.697 177.369 176.000 -0.546 0.000 0.970 82 Q CA 0.406 56.117 55.803 -0.153 0.000 0.865 82 Q CB -0.038 28.774 28.738 0.124 0.000 0.922 82 Q HN 0.515 nan 8.270 nan 0.000 0.445 83 L N 1.097 121.866 121.223 -0.756 0.000 2.141 83 L HA -0.100 4.235 4.340 -0.008 0.000 0.209 83 L C 2.167 178.797 176.870 -0.400 0.000 1.094 83 L CA 1.795 56.096 54.840 -0.898 0.000 0.763 83 L CB -0.382 41.342 42.059 -0.559 0.000 0.908 83 L HN 0.019 nan 8.230 nan 0.000 0.437 84 K N -1.215 119.034 120.400 -0.252 0.000 2.097 84 K HA -0.094 4.221 4.320 -0.008 0.000 0.205 84 K C 1.805 178.323 176.600 -0.137 0.000 1.050 84 K CA 1.495 57.692 56.287 -0.150 0.000 0.938 84 K CB -0.022 32.418 32.500 -0.101 0.000 0.718 84 K HN 0.280 nan 8.250 nan 0.000 0.442 85 V N 1.104 120.925 119.914 -0.155 0.000 2.270 85 V HA -0.224 3.891 4.120 -0.008 0.000 0.245 85 V C 2.410 178.437 176.094 -0.110 0.000 1.043 85 V CA 1.972 64.202 62.300 -0.116 0.000 1.014 85 V CB -0.842 30.917 31.823 -0.106 0.000 0.645 85 V HN 0.486 nan 8.190 nan 0.000 0.447 86 A N 0.234 122.964 122.820 -0.150 0.000 1.883 86 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 86 A C 2.182 179.720 177.584 -0.076 0.000 1.186 86 A CA 1.884 53.861 52.037 -0.099 0.000 0.624 86 A CB -0.543 18.410 19.000 -0.078 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.444 87 I N 0.132 120.642 120.570 -0.100 0.000 2.226 87 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 87 I C 2.409 178.498 176.117 -0.048 0.000 1.100 87 I CA 1.992 63.253 61.300 -0.065 0.000 1.374 87 I CB -1.131 36.826 38.000 -0.073 0.000 1.057 87 I HN 0.499 nan 8.210 nan 0.000 0.413 88 K N 0.890 121.256 120.400 -0.056 0.000 1.991 88 K HA -0.221 4.094 4.320 -0.008 0.000 0.212 88 K C 2.000 178.582 176.600 -0.030 0.000 1.049 88 K CA 1.498 57.761 56.287 -0.041 0.000 0.932 88 K CB -0.027 32.446 32.500 -0.045 0.000 0.717 88 K HN 0.113 nan 8.250 nan 0.000 0.441 89 E N 0.969 121.150 120.200 -0.032 0.000 2.085 89 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 89 E C 2.029 178.623 176.600 -0.010 0.000 0.994 89 E CA 0.918 57.308 56.400 -0.017 0.000 0.801 89 E CB -0.343 29.345 29.700 -0.021 0.000 0.743 89 E HN 0.271 nan 8.360 nan 0.000 0.453 90 L N 1.688 122.903 121.223 -0.013 0.000 2.017 90 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 90 L C 2.049 178.912 176.870 -0.011 0.000 1.073 90 L CA 1.888 56.724 54.840 -0.007 0.000 0.745 90 L CB -0.350 41.706 42.059 -0.005 0.000 0.894 90 L HN -0.048 nan 8.230 nan 0.000 0.432 91 K N -0.600 119.792 120.400 -0.013 0.000 2.009 91 K HA -0.226 4.089 4.320 -0.008 0.000 0.210 91 K C 2.046 178.641 176.600 -0.009 0.000 1.049 91 K CA 1.853 58.134 56.287 -0.010 0.000 0.929 91 K CB -0.185 32.308 32.500 -0.011 0.000 0.714 91 K HN 0.304 nan 8.250 nan 0.000 0.440 92 E N 0.945 121.139 120.200 -0.010 0.000 2.023 92 E HA -0.173 4.172 4.350 -0.008 0.000 0.196 92 E C 1.981 178.576 176.600 -0.007 0.000 1.003 92 E CA 1.359 57.755 56.400 -0.007 0.000 0.809 92 E CB 0.025 29.722 29.700 -0.006 0.000 0.755 92 E HN 0.204 nan 8.360 nan 0.000 0.449 93 E N -0.753 119.443 120.200 -0.006 0.000 2.150 93 E HA -0.111 4.234 4.350 -0.008 0.000 0.193 93 E C 1.968 178.557 176.600 -0.019 0.000 0.985 93 E CA 1.729 58.122 56.400 -0.011 0.000 0.814 93 E CB -0.036 29.662 29.700 -0.004 0.000 0.752 93 E HN 0.461 nan 8.360 nan 0.000 0.466 94 T N -4.310 110.232 114.554 -0.021 0.000 2.971 94 T HA 0.316 4.661 4.350 -0.008 0.000 0.252 94 T C 1.466 176.159 174.700 -0.013 0.000 1.022 94 T CA 0.687 62.770 62.100 -0.029 0.000 0.980 94 T CB 0.770 69.601 68.868 -0.062 0.000 1.044 94 T HN 0.184 nan 8.240 nan 0.000 0.501 95 G N 1.343 110.139 108.800 -0.006 0.000 2.143 95 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.248 95 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.248 95 G C 0.068 174.975 174.900 0.011 0.000 0.991 95 G CA 0.042 45.144 45.100 0.003 0.000 0.689 95 G HN 0.739 nan 8.290 nan 0.000 0.522 96 V N 1.245 121.165 119.914 0.010 0.000 2.585 96 V HA 0.174 4.289 4.120 -0.008 0.000 0.296 96 V C 1.731 177.836 176.094 0.019 0.000 1.035 96 V CA 0.367 62.682 62.300 0.025 0.000 1.084 96 V CB 1.325 33.164 31.823 0.027 0.000 0.953 96 V HN 0.280 nan 8.190 nan 0.000 0.483 97 K N 3.051 123.465 120.400 0.024 0.000 1.991 97 K HA 0.053 4.368 4.320 -0.008 0.000 0.207 97 K C 0.495 177.102 176.600 0.012 0.000 1.045 97 K CA 1.145 57.441 56.287 0.016 0.000 0.937 97 K CB -0.054 32.456 32.500 0.016 0.000 0.720 97 K HN 0.585 nan 8.250 nan 0.000 0.438 98 N N 1.867 120.578 118.700 0.017 0.000 2.844 98 N HA 0.208 4.943 4.740 -0.008 0.000 0.268 98 N C -2.578 172.941 175.510 0.016 0.000 1.574 98 N CA -0.929 52.128 53.050 0.012 0.000 0.838 98 N CB 1.390 39.882 38.487 0.009 0.000 1.177 98 N HN 0.130 nan 8.380 nan 0.000 0.495 99 P HA 0.145 nan 4.420 nan 0.000 0.271 99 P C -0.482 176.822 177.300 0.006 0.000 1.218 99 P CA 0.077 63.187 63.100 0.017 0.000 0.780 99 P CB 1.086 32.792 31.700 0.010 0.000 0.901 100 T N 4.022 118.579 114.554 0.005 0.000 2.864 100 T HA 0.350 4.695 4.350 -0.008 0.000 0.299 100 T C -2.486 172.210 174.700 -0.006 0.000 1.011 100 T CA -1.430 60.669 62.100 -0.002 0.000 0.975 100 T CB 1.174 70.040 68.868 -0.004 0.000 0.962 100 T HN 0.359 nan 8.240 nan 0.000 0.448 101 P HA 0.197 nan 4.420 nan 0.000 0.268 101 P C 0.283 177.589 177.300 0.010 0.000 1.205 101 P CA -0.277 62.831 63.100 0.014 0.000 0.771 101 P CB 1.192 32.910 31.700 0.030 0.000 0.858 102 L N 1.314 122.536 121.223 -0.002 0.000 2.463 102 L HA 0.196 4.531 4.340 -0.008 0.000 0.219 102 L C 0.784 177.674 176.870 0.033 0.000 1.088 102 L CA 0.447 55.283 54.840 -0.007 0.000 0.849 102 L CB -0.097 41.926 42.059 -0.060 0.000 1.012 102 L HN 0.282 nan 8.230 nan 0.000 0.468 103 L N -0.450 120.817 121.223 0.073 0.000 2.371 103 L HA 0.280 4.615 4.340 -0.008 0.000 0.262 103 L C -0.327 176.638 176.870 0.158 0.000 1.006 103 L CA 0.010 54.924 54.840 0.123 0.000 0.818 103 L CB 1.777 43.941 42.059 0.175 0.000 1.354 103 L HN -0.143 nan 8.230 nan 0.000 0.415 104 D N 0.818 121.306 120.400 0.148 0.000 2.388 104 D HA 0.125 4.760 4.640 -0.008 0.000 0.221 104 D C 0.118 176.545 176.300 0.212 0.000 1.133 104 D CA 0.287 54.378 54.000 0.152 0.000 0.831 104 D CB 0.485 41.345 40.800 0.100 0.000 0.962 104 D HN 0.553 nan 8.370 nan 0.000 0.502 105 K N -1.637 118.919 120.400 0.259 0.000 2.533 105 K HA 0.724 5.039 4.320 -0.008 0.000 0.272 105 K C -0.796 175.927 176.600 0.203 0.000 0.985 105 K CA -1.205 55.245 56.287 0.273 0.000 0.876 105 K CB 1.006 33.619 32.500 0.188 0.000 1.452 105 K HN -0.168 nan 8.250 nan 0.000 0.439 106 A N 0.899 123.741 122.820 0.036 0.000 2.587 106 A HA 0.055 4.370 4.320 -0.008 0.000 0.235 106 A C 0.002 177.559 177.584 -0.044 0.000 1.044 106 A CA 0.033 51.849 52.037 -0.368 0.000 0.754 106 A CB -0.493 18.294 19.000 -0.356 0.000 0.968 106 A HN 0.742 nan 8.150 nan 0.000 0.509 107 F N 1.619 121.399 119.950 -0.283 0.000 2.717 107 F HA 0.519 5.041 4.527 -0.008 0.000 0.295 107 F C 0.870 176.664 175.800 -0.010 0.000 1.117 107 F CA 0.697 58.676 58.000 -0.035 0.000 1.361 107 F CB 0.161 39.155 39.000 -0.010 0.000 1.112 107 F HN 0.799 nan 8.300 nan 0.000 0.594 108 A N 0.523 123.195 122.820 -0.245 0.000 2.612 108 A HA 0.605 4.920 4.320 -0.008 0.000 0.293 108 A C -2.235 175.016 177.584 -0.554 0.000 1.075 108 A CA -0.577 51.254 52.037 -0.343 0.000 0.680 108 A CB 1.036 19.966 19.000 -0.116 0.000 1.279 108 A HN 0.210 nan 8.150 nan 0.000 0.411 109 L N 1.119 122.009 121.223 -0.554 0.000 2.410 109 L HA 0.769 5.104 4.340 -0.008 0.000 0.270 109 L C -1.840 174.911 176.870 -0.199 0.000 0.983 109 L CA -0.345 54.173 54.840 -0.537 0.000 0.822 109 L CB 1.803 43.313 42.059 -0.915 0.000 1.285 109 L HN 0.758 nan 8.230 nan 0.000 0.409 110 D N 3.977 124.386 120.400 0.016 0.000 2.927 110 D HA 0.280 4.915 4.640 -0.008 0.000 0.219 110 D C -1.221 175.289 176.300 0.351 0.000 1.248 110 D CA -0.260 53.841 54.000 0.168 0.000 0.861 110 D CB 3.131 44.049 40.800 0.196 0.000 1.677 110 D HN 0.204 nan 8.370 nan 0.000 0.511 111 V N 3.227 123.327 119.914 0.309 0.000 2.348 111 V HA 0.370 4.485 4.120 -0.008 0.000 0.270 111 V C 0.269 176.458 176.094 0.159 0.000 1.037 111 V CA -0.350 62.111 62.300 0.269 0.000 0.872 111 V CB 0.854 32.817 31.823 0.233 0.000 1.002 111 V HN 0.298 nan 8.190 nan 0.000 0.464 112 L N 4.454 125.762 121.223 0.142 0.000 2.330 112 L HA 0.695 5.030 4.340 -0.008 0.000 0.271 112 L C 0.603 177.452 176.870 -0.036 0.000 1.013 112 L CA -0.542 54.355 54.840 0.096 0.000 0.816 112 L CB 2.318 44.478 42.059 0.169 0.000 1.287 112 L HN 0.692 nan 8.230 nan 0.000 0.435 113 T N -1.015 113.489 114.554 -0.083 0.000 2.934 113 T HA 0.677 5.022 4.350 -0.008 0.000 0.283 113 T C -0.440 174.081 174.700 -0.300 0.000 1.005 113 T CA -0.690 61.293 62.100 -0.194 0.000 1.041 113 T CB 1.794 70.558 68.868 -0.173 0.000 1.042 113 T HN 0.253 nan 8.240 nan 0.000 0.505 114 V N 2.667 122.322 119.914 -0.432 0.000 2.462 114 V HA 0.333 4.448 4.120 -0.008 0.000 0.288 114 V C 0.095 176.033 176.094 -0.261 0.000 1.020 114 V CA -1.114 60.907 62.300 -0.465 0.000 0.857 114 V CB 0.924 32.196 31.823 -0.920 0.000 1.013 114 V HN 1.011 nan 8.190 nan 0.000 0.431 115 N N 2.478 121.118 118.700 -0.099 0.000 2.395 115 N HA 0.265 5.000 4.740 -0.008 0.000 0.246 115 N C 0.877 176.431 175.510 0.074 0.000 1.246 115 N CA 0.398 53.445 53.050 -0.004 0.000 0.879 115 N CB 0.765 39.268 38.487 0.027 0.000 1.098 115 N HN 0.885 nan 8.380 nan 0.000 0.444 116 G N 0.548 109.365 108.800 0.028 0.000 2.414 116 G HA2 0.218 4.173 3.960 -0.008 0.000 0.236 116 G HA3 0.218 4.173 3.960 -0.008 0.000 0.236 116 G C -0.618 174.197 174.900 -0.141 0.000 1.293 116 G CA 0.210 45.209 45.100 -0.168 0.000 0.869 116 G HN 0.891 nan 8.290 nan 0.000 0.556 117 H N -1.333 117.475 119.070 -0.437 0.000 2.981 117 H HA 0.549 5.099 4.556 -0.009 0.000 0.327 117 H C -1.103 174.091 175.328 -0.224 0.000 1.342 117 H CA -1.299 54.637 56.048 -0.186 0.000 1.123 117 H CB 0.826 30.535 29.762 -0.089 0.000 1.851 117 H HN 0.378 nan 8.280 nan 0.000 0.531 118 I N 1.390 122.022 120.570 0.104 0.000 2.315 118 I HA 0.261 4.426 4.170 -0.008 0.000 0.291 118 I C -0.255 175.950 176.117 0.148 0.000 1.006 118 I CA -0.473 60.886 61.300 0.098 0.000 1.265 118 I CB 1.208 39.290 38.000 0.136 0.000 1.387 118 I HN 0.478 nan 8.210 nan 0.000 0.475 119 K N 7.385 127.839 120.400 0.089 0.000 2.507 119 K HA 0.412 4.727 4.320 -0.008 0.000 0.253 119 K C -0.253 176.371 176.600 0.040 0.000 0.969 119 K CA -0.642 55.702 56.287 0.095 0.000 0.908 119 K CB 0.641 33.211 32.500 0.117 0.000 1.127 119 K HN 0.517 nan 8.250 nan 0.000 0.437 120 R N 2.864 123.384 120.500 0.034 0.000 3.333 120 R HA -0.269 4.066 4.340 -0.008 0.000 0.256 120 R C 0.703 177.014 176.300 0.019 0.000 1.010 120 R CA 0.817 56.928 56.100 0.018 0.000 0.680 120 R CB -1.741 28.563 30.300 0.006 0.000 1.102 120 R HN 1.230 nan 8.270 nan 0.000 0.440 121 G N -1.108 107.710 108.800 0.031 0.000 2.383 121 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.229 121 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.229 121 G C 0.110 175.036 174.900 0.043 0.000 1.089 121 G CA 0.495 45.615 45.100 0.033 0.000 0.640 121 G HN 0.211 nan 8.290 nan 0.000 0.510 122 K N 0.390 120.809 120.400 0.032 0.000 2.218 122 K HA 0.478 4.793 4.320 -0.008 0.000 0.276 122 K C -0.585 176.043 176.600 0.047 0.000 1.022 122 K CA -0.655 55.653 56.287 0.035 0.000 0.946 122 K CB 1.192 33.692 32.500 -0.000 0.000 1.000 122 K HN 0.322 nan 8.250 nan 0.000 0.468 123 Y N 1.663 121.932 120.300 -0.053 0.000 2.308 123 Y HA 0.222 4.768 4.550 -0.007 0.000 0.329 123 Y C -0.504 175.320 175.900 -0.128 0.000 1.111 123 Y CA -0.509 57.542 58.100 -0.083 0.000 1.179 123 Y CB 0.961 39.387 38.460 -0.057 0.000 1.201 123 Y HN 0.160 nan 8.280 nan 0.000 0.483 124 V N 6.093 125.497 119.914 -0.851 0.000 2.334 124 V HA 0.261 4.376 4.120 -0.008 0.000 0.281 124 V C -0.103 175.503 176.094 -0.813 0.000 1.016 124 V CA -0.911 60.988 62.300 -0.668 0.000 0.832 124 V CB 0.854 32.255 31.823 -0.704 0.000 0.999 124 V HN 0.917 nan 8.190 nan 0.000 0.439 125 S N 3.025 118.527 115.700 -0.331 0.000 2.566 125 S HA 0.111 4.576 4.470 -0.008 0.000 0.280 125 S C 0.759 175.375 174.600 0.028 0.000 1.343 125 S CA -0.262 57.908 58.200 -0.051 0.000 1.036 125 S CB 0.472 63.729 63.200 0.094 0.000 0.866 125 S HN 0.790 nan 8.310 nan 0.000 0.526 126 S N 3.003 118.745 115.700 0.071 0.000 2.558 126 S HA 0.166 4.631 4.470 -0.008 0.000 0.288 126 S C 0.286 174.962 174.600 0.126 0.000 1.318 126 S CA -0.132 58.105 58.200 0.061 0.000 1.056 126 S CB -0.194 63.025 63.200 0.032 0.000 0.853 126 S HN 0.867 nan 8.310 nan 0.000 0.505 127 H N 0.148 119.169 119.070 -0.082 0.000 2.905 127 H HA 0.588 5.139 4.556 -0.009 0.000 0.280 127 H C -1.653 173.590 175.328 -0.143 0.000 1.445 127 H CA -1.142 54.843 56.048 -0.106 0.000 1.165 127 H CB 0.197 29.881 29.762 -0.130 0.000 1.857 127 H HN 0.441 nan 8.280 nan 0.000 0.567 128 L N 0.607 121.767 121.223 -0.105 0.000 2.334 128 L HA 0.458 4.793 4.340 -0.008 0.000 0.273 128 L C -0.252 176.579 176.870 -0.064 0.000 1.013 128 L CA -0.713 54.042 54.840 -0.142 0.000 0.816 128 L CB 1.986 44.013 42.059 -0.053 0.000 1.278 128 L HN 0.534 nan 8.230 nan 0.000 0.431 129 H N 2.812 121.788 119.070 -0.157 0.000 2.511 129 H HA 0.399 4.951 4.556 -0.007 0.000 0.328 129 H C -0.774 174.500 175.328 -0.090 0.000 1.044 129 H CA -0.814 55.162 56.048 -0.120 0.000 1.212 129 H CB 1.794 31.519 29.762 -0.062 0.000 1.428 129 H HN 0.337 nan 8.280 nan 0.000 0.483 130 L N 4.275 125.443 121.223 -0.093 0.000 2.358 130 L HA 0.143 4.478 4.340 -0.008 0.000 0.274 130 L C 0.472 177.390 176.870 0.080 0.000 1.136 130 L CA -0.182 54.426 54.840 -0.386 0.000 0.970 130 L CB -0.299 41.169 42.059 -0.985 0.000 1.314 130 L HN 0.573 nan 8.230 nan 0.000 0.427 131 N N 3.910 122.804 118.700 0.322 0.000 2.455 131 N HA 0.402 5.137 4.740 -0.008 0.000 0.280 131 N C -1.109 174.521 175.510 0.199 0.000 1.055 131 N CA -0.452 52.736 53.050 0.230 0.000 0.961 131 N CB 1.334 39.933 38.487 0.186 0.000 1.121 131 N HN 0.444 nan 8.380 nan 0.000 0.476 132 L N 2.433 123.710 121.223 0.090 0.000 2.322 132 L HA 0.359 4.694 4.340 -0.008 0.000 0.281 132 L C 0.052 176.840 176.870 -0.136 0.000 1.014 132 L CA -0.573 54.233 54.840 -0.056 0.000 0.815 132 L CB 1.970 44.055 42.059 0.042 0.000 1.247 132 L HN 0.427 nan 8.230 nan 0.000 0.421 133 T N 1.513 115.915 114.554 -0.252 0.000 2.824 133 T HA 0.537 4.882 4.350 -0.008 0.000 0.280 133 T C -0.981 173.556 174.700 -0.271 0.000 0.995 133 T CA -0.355 61.653 62.100 -0.153 0.000 1.009 133 T CB 0.951 69.850 68.868 0.051 0.000 0.955 133 T HN 0.150 nan 8.240 nan 0.000 0.452 134 Y N 1.413 121.769 120.300 0.093 0.000 2.393 134 Y HA 0.527 5.074 4.550 -0.005 0.000 0.341 134 Y C -0.111 175.832 175.900 0.071 0.000 0.988 134 Y CA -1.262 56.903 58.100 0.108 0.000 1.078 134 Y CB 1.331 39.816 38.460 0.041 0.000 1.203 134 Y HN 0.421 nan 8.280 nan 0.000 0.453 135 L N 5.660 126.926 121.223 0.071 0.000 2.342 135 L HA 0.457 4.793 4.340 -0.008 0.000 0.285 135 L C -1.065 175.745 176.870 -0.100 0.000 1.095 135 L CA 0.207 54.929 54.840 -0.197 0.000 0.843 135 L CB -0.683 41.050 42.059 -0.543 0.000 1.201 135 L HN 0.445 nan 8.230 nan 0.000 0.445 136 I N 4.430 124.931 120.570 -0.115 0.000 2.498 136 I HA 0.386 4.551 4.170 -0.008 0.000 0.290 136 I C -0.311 175.747 176.117 -0.098 0.000 1.032 136 I CA -0.665 60.595 61.300 -0.065 0.000 1.073 136 I CB 2.041 40.038 38.000 -0.006 0.000 1.251 136 I HN 0.536 nan 8.210 nan 0.000 0.426 137 E N 5.088 125.253 120.200 -0.059 0.000 2.216 137 E HA 0.535 4.880 4.350 -0.008 0.000 0.279 137 E C -1.610 175.018 176.600 0.047 0.000 0.997 137 E CA -0.437 55.947 56.400 -0.027 0.000 0.817 137 E CB 1.477 31.149 29.700 -0.047 0.000 1.096 137 E HN 0.650 nan 8.360 nan 0.000 0.393 138 C N 2.881 122.275 119.300 0.157 0.000 2.626 138 C HA 0.408 4.863 4.460 -0.008 0.000 0.310 138 C C -0.116 175.007 174.990 0.221 0.000 1.191 138 C CA -0.908 58.245 59.018 0.226 0.000 1.517 138 C CB 1.218 29.146 27.740 0.314 0.000 2.102 138 C HN 0.820 nan 8.230 nan 0.000 0.479 139 S N 1.395 117.171 115.700 0.126 0.000 2.528 139 S HA 0.176 4.641 4.470 -0.008 0.000 0.277 139 S C 0.518 175.149 174.600 0.052 0.000 1.297 139 S CA -0.217 57.996 58.200 0.021 0.000 1.052 139 S CB 0.478 63.681 63.200 0.006 0.000 0.917 139 S HN 0.779 nan 8.310 nan 0.000 0.492 140 E N 1.577 121.664 120.200 -0.188 0.000 2.478 140 E HA -0.101 4.244 4.350 -0.008 0.000 0.198 140 E C 0.386 176.964 176.600 -0.038 0.000 1.046 140 E CA 0.532 56.787 56.400 -0.242 0.000 0.870 140 E CB -0.074 29.272 29.700 -0.591 0.000 0.818 140 E HN 0.703 nan 8.360 nan 0.000 0.527 141 D N 1.225 121.610 120.400 -0.025 0.000 2.317 141 D HA -0.039 4.596 4.640 -0.008 0.000 0.211 141 D C 0.381 176.706 176.300 0.041 0.000 0.966 141 D CA 0.502 54.501 54.000 -0.003 0.000 0.876 141 D CB 0.163 40.952 40.800 -0.018 0.000 0.927 141 D HN 0.174 nan 8.370 nan 0.000 0.519 142 E N 1.487 121.737 120.200 0.084 0.000 2.415 142 E HA 0.041 4.386 4.350 -0.008 0.000 0.263 142 E C 0.006 176.665 176.600 0.098 0.000 0.995 142 E CA 0.416 56.872 56.400 0.093 0.000 0.915 142 E CB 0.708 30.484 29.700 0.126 0.000 0.951 142 E HN -0.056 nan 8.360 nan 0.000 0.449 143 T N 4.529 119.121 114.554 0.064 0.000 2.799 143 T HA 0.236 4.581 4.350 -0.008 0.000 0.296 143 T C 0.595 175.331 174.700 0.059 0.000 0.947 143 T CA -0.045 62.089 62.100 0.057 0.000 1.141 143 T CB 0.130 69.020 68.868 0.036 0.000 0.891 143 T HN 0.195 nan 8.240 nan 0.000 0.533 147 K N -0.228 120.162 120.400 -0.017 0.000 2.587 147 K HA 0.567 4.882 4.320 -0.008 0.000 0.256 147 K C -1.532 175.058 176.600 -0.017 0.000 0.974 147 K CA -0.762 55.517 56.287 -0.014 0.000 0.855 147 K CB 2.379 34.871 32.500 -0.012 0.000 1.292 147 K HN 0.523 nan 8.250 nan 0.000 0.444 157 I N 4.408 124.990 120.570 0.020 0.000 2.410 157 I HA 0.325 4.490 4.170 -0.008 0.000 0.286 157 I C -2.194 173.988 176.117 0.108 0.000 1.009 157 I CA -2.212 59.009 61.300 -0.132 0.000 1.111 157 I CB 1.678 39.436 38.000 -0.403 0.000 1.262 157 I HN -0.135 nan 8.210 nan 0.000 0.443 158 P HA 0.018 nan 4.420 nan 0.000 0.265 158 P C 0.524 177.986 177.300 0.270 0.000 1.193 158 P CA -0.046 63.097 63.100 0.072 0.000 0.765 158 P CB 0.294 32.017 31.700 0.038 0.000 0.823 159 F N 2.083 122.124 119.950 0.153 0.000 2.154 159 F HA -0.211 4.311 4.527 -0.009 0.000 0.301 159 F C 2.029 177.910 175.800 0.136 0.000 1.087 159 F CA 1.487 59.594 58.000 0.179 0.000 1.274 159 F CB -1.636 37.473 39.000 0.183 0.000 1.009 159 F HN 0.420 nan 8.300 nan 0.000 0.485 160 N N 0.497 119.373 118.700 0.294 0.000 2.550 160 N HA -0.151 4.584 4.740 -0.008 0.000 0.186 160 N C 0.669 176.268 175.510 0.148 0.000 1.110 160 N CA 0.857 54.019 53.050 0.187 0.000 0.912 160 N CB -0.503 38.063 38.487 0.131 0.000 0.968 160 N HN 0.396 nan 8.380 nan 0.000 0.448 161 E N -0.426 119.880 120.200 0.176 0.000 2.676 161 E HA 0.333 4.678 4.350 -0.008 0.000 0.222 161 E C 1.270 177.998 176.600 0.214 0.000 0.968 161 E CA -0.277 56.216 56.400 0.155 0.000 1.090 161 E CB 0.399 30.198 29.700 0.166 0.000 1.066 161 E HN 0.178 nan 8.360 nan 0.000 0.496 162 I N 1.179 121.873 120.570 0.207 0.000 2.208 162 I HA -0.306 3.859 4.170 -0.008 0.000 0.245 162 I C 2.349 178.554 176.117 0.147 0.000 1.097 162 I CA 1.604 63.002 61.300 0.164 0.000 1.363 162 I CB -0.322 37.740 38.000 0.103 0.000 1.051 162 I HN 0.174 nan 8.210 nan 0.000 0.413 163 S N 0.799 116.568 115.700 0.116 0.000 2.442 163 S HA -0.178 4.287 4.470 -0.008 0.000 0.236 163 S C 1.747 176.377 174.600 0.049 0.000 1.007 163 S CA 0.905 59.155 58.200 0.083 0.000 0.965 163 S CB -0.405 62.833 63.200 0.062 0.000 0.773 163 S HN 0.482 nan 8.310 nan 0.000 0.504 164 K N -0.622 119.783 120.400 0.009 0.000 2.418 164 K HA 0.139 4.454 4.320 -0.008 0.000 0.195 164 K C 0.920 177.387 176.600 -0.222 0.000 1.035 164 K CA 0.673 56.883 56.287 -0.127 0.000 1.003 164 K CB -0.096 32.266 32.500 -0.230 0.000 0.793 164 K HN 0.458 nan 8.250 nan 0.000 0.494 165 Y N -0.276 120.041 120.300 0.029 0.000 2.535 165 Y HA 0.106 4.652 4.550 -0.007 0.000 0.266 165 Y C 0.985 177.006 175.900 0.201 0.000 1.088 165 Y CA -0.680 57.468 58.100 0.081 0.000 1.285 165 Y CB 0.476 38.856 38.460 -0.133 0.000 1.166 165 Y HN -0.029 nan 8.280 nan 0.000 0.525 166 C N 1.836 121.289 119.300 0.256 0.000 2.482 166 C HA 0.298 4.754 4.460 -0.008 0.000 0.378 166 C C 1.756 176.834 174.990 0.146 0.000 1.284 166 C CA 0.353 59.495 59.018 0.206 0.000 1.826 166 C CB -0.874 26.974 27.740 0.178 0.000 2.473 166 C HN 0.537 nan 8.230 nan 0.000 0.562 167 S N 3.018 118.807 115.700 0.149 0.000 2.535 167 S HA 0.147 4.612 4.470 -0.008 0.000 0.214 167 S C 0.200 174.845 174.600 0.075 0.000 0.980 167 S CA 0.023 58.290 58.200 0.111 0.000 0.907 167 S CB -0.170 63.115 63.200 0.141 0.000 0.790 167 S HN 0.891 nan 8.310 nan 0.000 0.510 168 E N 2.586 122.814 120.200 0.048 0.000 2.001 168 E HA 0.233 4.578 4.350 -0.008 0.000 0.279 168 E C -2.010 174.569 176.600 -0.035 0.000 1.045 168 E CA -2.219 54.188 56.400 0.011 0.000 0.833 168 E CB 1.095 30.727 29.700 -0.113 0.000 1.077 168 E HN 0.210 nan 8.360 nan 0.000 0.397 169 P HA -0.227 nan 4.420 nan 0.000 0.216 169 P C 0.385 177.689 177.300 0.008 0.000 1.154 169 P CA 1.402 64.520 63.100 0.030 0.000 0.865 169 P CB -0.037 31.694 31.700 0.051 0.000 0.789 173 P HA -0.001 nan 4.420 nan 0.000 0.220 173 P C 1.826 179.043 177.300 -0.138 0.000 1.148 173 P CA 1.304 64.349 63.100 -0.090 0.000 0.803 173 P CB 0.125 31.789 31.700 -0.059 0.000 0.782 174 I N -1.712 118.683 120.570 -0.292 0.000 2.133 174 I HA -0.232 3.933 4.170 -0.008 0.000 0.238 174 I C 2.284 178.237 176.117 -0.273 0.000 1.074 174 I CA 1.817 62.909 61.300 -0.347 0.000 1.342 174 I CB -1.740 35.870 38.000 -0.649 0.000 1.053 174 I HN 0.064 nan 8.210 nan 0.000 0.404 175 Y N 1.541 121.710 120.300 -0.218 0.000 2.207 175 Y HA -0.221 4.324 4.550 -0.009 0.000 0.287 175 Y C 2.702 178.506 175.900 -0.160 0.000 1.156 175 Y CA 0.873 58.877 58.100 -0.160 0.000 1.182 175 Y CB -0.358 38.023 38.460 -0.132 0.000 0.979 175 Y HN 0.289 nan 8.280 nan 0.000 0.521 176 E N 0.563 120.780 120.200 0.030 0.000 2.110 176 E HA -0.228 4.117 4.350 -0.008 0.000 0.193 176 E C 2.065 178.642 176.600 -0.038 0.000 0.988 176 E CA 1.088 57.490 56.400 0.003 0.000 0.804 176 E CB -0.135 29.579 29.700 0.023 0.000 0.745 176 E HN 0.406 nan 8.360 nan 0.000 0.458 177 K N 1.496 121.862 120.400 -0.057 0.000 1.991 177 K HA -0.188 4.127 4.320 -0.008 0.000 0.212 177 K C 2.207 178.668 176.600 -0.231 0.000 1.049 177 K CA 1.201 57.442 56.287 -0.078 0.000 0.932 177 K CB -0.210 32.253 32.500 -0.062 0.000 0.717 177 K HN 0.047 nan 8.250 nan 0.000 0.441 178 L N 0.979 122.042 121.223 -0.266 0.000 1.997 178 L HA -0.259 4.077 4.340 -0.008 0.000 0.216 178 L C 2.583 179.303 176.870 -0.250 0.000 1.074 178 L CA 1.641 56.258 54.840 -0.373 0.000 0.763 178 L CB -0.610 40.874 42.059 -0.959 0.000 0.890 178 L HN 0.289 nan 8.230 nan 0.000 0.434 179 I N -0.279 120.112 120.570 -0.299 0.000 2.454 179 I HA -0.252 3.913 4.170 -0.008 0.000 0.254 179 I C 2.185 178.292 176.117 -0.015 0.000 1.156 179 I CA 0.899 62.091 61.300 -0.181 0.000 1.433 179 I CB -0.418 37.377 38.000 -0.342 0.000 1.082 179 I HN 0.372 nan 8.210 nan 0.000 0.432 180 N N 0.863 119.544 118.700 -0.032 0.000 2.251 180 N HA -0.133 4.602 4.740 -0.008 0.000 0.181 180 N C 1.814 177.337 175.510 0.022 0.000 1.019 180 N CA 0.957 54.043 53.050 0.061 0.000 0.862 180 N CB -0.128 38.456 38.487 0.162 0.000 0.992 180 N HN 0.321 nan 8.380 nan 0.000 0.429 181 K N 0.822 121.015 120.400 -0.347 0.000 2.057 181 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 181 K C 2.001 178.630 176.600 0.047 0.000 1.049 181 K CA 0.798 56.749 56.287 -0.559 0.000 0.931 181 K CB -0.164 31.623 32.500 -1.187 0.000 0.714 181 K HN -0.023 nan 8.250 nan 0.000 0.440 182 L N 1.949 123.332 121.223 0.266 0.000 2.042 182 L HA -0.193 4.142 4.340 -0.008 0.000 0.210 182 L C 1.871 178.866 176.870 0.208 0.000 1.076 182 L CA 1.847 56.888 54.840 0.336 0.000 0.749 182 L CB -0.334 41.934 42.059 0.347 0.000 0.893 182 L HN 0.096 nan 8.230 nan 0.000 0.432 183 K N -0.754 119.753 120.400 0.178 0.000 2.103 183 K HA -0.104 4.211 4.320 -0.008 0.000 0.207 183 K C 0.974 177.659 176.600 0.142 0.000 1.048 183 K CA 1.432 57.813 56.287 0.158 0.000 0.930 183 K CB -0.586 32.005 32.500 0.151 0.000 0.716 183 K HN 0.635 nan 8.250 nan 0.000 0.444 184 T N 0.000 114.649 114.554 0.158 0.000 3.816 184 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 184 T CA 0.000 62.191 62.100 0.152 0.000 1.349 184 T CB 0.000 68.984 68.868 0.193 0.000 0.612 184 T HN 0.000 nan 8.240 nan 0.000 0.658