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 2pqq_1_D DATA FIRST_RESID 3 DATA SEQUENCE DVLRRNPLFA ALDDEQSAEL RASXSEVTLA RGDTLFHEGD PGDRLYVVTE DATA SEQUENCE GKVKLHRTSP DGRENXLAVV GPSELIGELS LFDPGPRTAT GTALTEVKLL DATA SEQUENCE ALGHGDLQPW LNVRPEVATA LLRAVARRLR KTNDAXXXLV FSDGS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.326 176.300 0.043 0.000 2.045 3 D CA 0.000 54.020 54.000 0.033 0.000 0.868 3 D CB 0.000 40.813 40.800 0.022 0.000 0.688 4 V N 1.538 121.473 119.914 0.036 0.000 2.568 4 V HA -0.041 4.079 4.120 -0.000 0.000 0.253 4 V C 2.173 178.311 176.094 0.072 0.000 1.072 4 V CA 1.850 64.177 62.300 0.045 0.000 1.084 4 V CB -0.458 31.385 31.823 0.034 0.000 0.676 4 V HN 0.397 nan 8.190 nan 0.000 0.469 5 L N -0.786 120.480 121.223 0.072 0.000 2.240 5 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 5 L C 2.397 179.396 176.870 0.214 0.000 1.106 5 L CA 0.988 55.902 54.840 0.124 0.000 0.793 5 L CB -0.326 41.742 42.059 0.015 0.000 0.927 5 L HN 0.177 nan 8.230 nan 0.000 0.446 6 R N -0.441 120.148 120.500 0.148 0.000 2.359 6 R HA 0.061 4.401 4.340 -0.000 0.000 0.231 6 R C 0.913 177.291 176.300 0.129 0.000 0.913 6 R CA -0.124 56.078 56.100 0.170 0.000 1.075 6 R CB 0.196 30.570 30.300 0.122 0.000 1.087 6 R HN 0.017 nan 8.270 nan 0.000 0.515 7 R N 1.809 122.374 120.500 0.110 0.000 3.192 7 R HA 0.044 4.384 4.340 -0.000 0.000 0.264 7 R C -0.964 175.377 176.300 0.068 0.000 1.464 7 R CA -0.074 56.071 56.100 0.076 0.000 1.309 7 R CB -0.422 29.915 30.300 0.062 0.000 1.283 7 R HN 0.305 nan 8.270 nan 0.000 0.584 8 N N -3.605 115.139 118.700 0.074 0.000 2.710 8 N HA 0.265 5.005 4.740 -0.000 0.000 0.257 8 N C -2.552 172.971 175.510 0.020 0.000 1.327 8 N CA -1.399 51.672 53.050 0.034 0.000 0.861 8 N CB 1.711 40.206 38.487 0.013 0.000 1.532 8 N HN -0.309 nan 8.380 nan 0.000 0.499 9 P HA -0.092 nan 4.420 nan 0.000 0.221 9 P C 1.291 178.579 177.300 -0.020 0.000 1.150 9 P CA 0.436 63.535 63.100 -0.002 0.000 0.800 9 P CB 0.303 31.999 31.700 -0.006 0.000 0.787 10 L N -0.966 120.185 121.223 -0.121 0.000 2.046 10 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 10 L C 1.739 178.575 176.870 -0.057 0.000 1.077 10 L CA 2.033 56.748 54.840 -0.208 0.000 0.747 10 L CB -1.176 40.564 42.059 -0.531 0.000 0.896 10 L HN -0.192 nan 8.230 nan 0.000 0.432 11 F N -1.203 118.823 119.950 0.127 0.000 2.678 11 F HA 0.425 4.952 4.527 -0.000 0.000 0.305 11 F C 2.089 177.946 175.800 0.096 0.000 1.090 11 F CA -0.103 57.978 58.000 0.135 0.000 1.272 11 F CB -1.349 37.727 39.000 0.128 0.000 1.060 11 F HN 0.072 nan 8.300 nan 0.000 0.576 12 A N 0.190 123.135 122.820 0.208 0.000 2.070 12 A HA 0.106 4.426 4.320 -0.000 0.000 0.220 12 A C 2.273 179.928 177.584 0.119 0.000 1.159 12 A CA 1.517 53.637 52.037 0.139 0.000 0.656 12 A CB -0.700 18.351 19.000 0.086 0.000 0.800 12 A HN 0.214 nan 8.150 nan 0.000 0.453 13 A N -0.769 122.128 122.820 0.128 0.000 2.251 13 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 13 A C 0.810 178.456 177.584 0.104 0.000 1.187 13 A CA -0.267 51.829 52.037 0.098 0.000 0.823 13 A CB -0.292 18.755 19.000 0.079 0.000 0.846 13 A HN 0.423 nan 8.150 nan 0.000 0.486 14 L N 1.563 122.870 121.223 0.140 0.000 2.439 14 L HA 0.187 4.527 4.340 -0.000 0.000 0.269 14 L C 0.336 177.257 176.870 0.085 0.000 1.179 14 L CA -0.681 54.233 54.840 0.124 0.000 0.828 14 L CB 0.411 42.563 42.059 0.155 0.000 1.106 14 L HN 0.456 nan 8.230 nan 0.000 0.467 15 D N 0.255 120.695 120.400 0.067 0.000 2.451 15 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 15 D C 0.371 176.698 176.300 0.045 0.000 1.201 15 D CA -0.527 53.503 54.000 0.049 0.000 1.028 15 D CB 0.636 41.458 40.800 0.038 0.000 1.095 15 D HN 0.378 nan 8.370 nan 0.000 0.539 16 D N -0.570 119.850 120.400 0.033 0.000 2.106 16 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 16 D C 1.627 177.942 176.300 0.025 0.000 0.997 16 D CA 1.781 55.796 54.000 0.025 0.000 0.834 16 D CB -0.217 40.594 40.800 0.019 0.000 0.956 16 D HN 0.764 nan 8.370 nan 0.000 0.448 17 E N 0.334 120.551 120.200 0.028 0.000 2.058 17 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 17 E C 1.984 178.613 176.600 0.048 0.000 0.997 17 E CA 1.246 57.664 56.400 0.031 0.000 0.801 17 E CB 0.018 29.736 29.700 0.030 0.000 0.746 17 E HN 0.329 nan 8.360 nan 0.000 0.450 18 Q N 0.049 119.888 119.800 0.066 0.000 2.084 18 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 18 Q C 2.468 178.533 176.000 0.108 0.000 0.978 18 Q CA 1.868 57.741 55.803 0.117 0.000 0.844 18 Q CB -0.080 28.730 28.738 0.120 0.000 0.898 18 Q HN 0.362 nan 8.270 nan 0.000 0.426 19 S N 0.378 116.108 115.700 0.049 0.000 2.406 19 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 19 S C 2.170 176.737 174.600 -0.056 0.000 1.020 19 S CA 0.645 58.834 58.200 -0.018 0.000 0.965 19 S CB -0.233 62.965 63.200 -0.003 0.000 0.798 19 S HN 0.362 nan 8.310 nan 0.000 0.488 20 A N 2.121 124.927 122.820 -0.022 0.000 1.908 20 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 20 A C 2.169 179.721 177.584 -0.054 0.000 1.181 20 A CA 1.673 53.690 52.037 -0.034 0.000 0.627 20 A CB -0.785 18.208 19.000 -0.011 0.000 0.818 20 A HN 0.695 nan 8.150 nan 0.000 0.445 21 E N -0.777 119.411 120.200 -0.021 0.000 2.072 21 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 21 E C 1.976 178.468 176.600 -0.180 0.000 0.985 21 E CA 1.102 57.488 56.400 -0.023 0.000 0.801 21 E CB -0.305 29.460 29.700 0.108 0.000 0.750 21 E HN 0.507 nan 8.360 nan 0.000 0.452 22 L N 1.691 122.756 121.223 -0.263 0.000 1.990 22 L HA -0.230 4.109 4.340 -0.000 0.000 0.213 22 L C 2.393 178.961 176.870 -0.503 0.000 1.072 22 L CA 1.933 56.364 54.840 -0.681 0.000 0.755 22 L CB -0.480 41.161 42.059 -0.696 0.000 0.889 22 L HN -0.083 nan 8.230 nan 0.000 0.432 23 R N 0.345 120.660 120.500 -0.308 0.000 2.117 23 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 23 R C 1.985 178.173 176.300 -0.187 0.000 1.143 23 R CA 1.801 57.771 56.100 -0.216 0.000 0.968 23 R CB -0.983 29.238 30.300 -0.133 0.000 0.863 23 R HN 0.542 nan 8.270 nan 0.000 0.444 24 A N -0.526 122.190 122.820 -0.173 0.000 2.167 24 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 24 A C 0.911 178.402 177.584 -0.156 0.000 1.151 24 A CA 0.630 52.589 52.037 -0.130 0.000 0.735 24 A CB -0.117 18.830 19.000 -0.088 0.000 0.802 24 A HN 0.361 nan 8.150 nan 0.000 0.467 28 E N 0.992 121.192 120.200 -0.001 0.000 2.259 28 E HA 0.575 4.925 4.350 -0.000 0.000 0.281 28 E C -0.907 175.714 176.600 0.034 0.000 1.027 28 E CA -0.755 55.654 56.400 0.015 0.000 0.838 28 E CB 1.670 31.372 29.700 0.002 0.000 1.066 28 E HN 0.476 nan 8.360 nan 0.000 0.401 29 V N 2.828 122.774 119.914 0.054 0.000 2.588 29 V HA 0.308 4.428 4.120 -0.000 0.000 0.304 29 V C -0.061 176.043 176.094 0.016 0.000 1.042 29 V CA -0.670 61.664 62.300 0.056 0.000 0.877 29 V CB 2.207 34.108 31.823 0.129 0.000 0.996 29 V HN 0.645 nan 8.190 nan 0.000 0.425 30 T N 5.905 120.457 114.554 -0.002 0.000 2.829 30 T HA 0.741 5.091 4.350 -0.000 0.000 0.280 30 T C -0.704 173.971 174.700 -0.040 0.000 0.999 30 T CA -0.277 61.811 62.100 -0.020 0.000 0.983 30 T CB 0.851 69.712 68.868 -0.013 0.000 0.968 30 T HN 0.396 nan 8.240 nan 0.000 0.446 31 L N 2.436 123.625 121.223 -0.056 0.000 2.365 31 L HA 0.796 5.136 4.340 -0.000 0.000 0.273 31 L C 0.295 177.133 176.870 -0.054 0.000 1.000 31 L CA -1.282 53.517 54.840 -0.069 0.000 0.819 31 L CB 1.750 43.745 42.059 -0.106 0.000 1.284 31 L HN 0.649 nan 8.230 nan 0.000 0.418 32 A N 2.568 125.360 122.820 -0.048 0.000 2.322 32 A HA 0.445 4.765 4.320 -0.000 0.000 0.269 32 A C 0.122 177.678 177.584 -0.046 0.000 1.094 32 A CA -0.497 51.516 52.037 -0.040 0.000 0.807 32 A CB 0.552 19.534 19.000 -0.031 0.000 1.047 32 A HN 0.745 nan 8.150 nan 0.000 0.487 33 R N 0.143 120.619 120.500 -0.040 0.000 2.523 33 R HA 0.099 4.439 4.340 -0.000 0.000 0.281 33 R C 1.361 177.636 176.300 -0.041 0.000 0.969 33 R CA 1.816 57.892 56.100 -0.041 0.000 1.093 33 R CB -0.452 29.829 30.300 -0.032 0.000 0.917 33 R HN 1.808 nan 8.270 nan 0.000 0.408 34 G N 3.364 112.136 108.800 -0.047 0.000 2.234 34 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 34 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 34 G C -0.080 174.792 174.900 -0.047 0.000 0.987 34 G CA 0.409 45.484 45.100 -0.042 0.000 0.625 34 G HN 0.644 nan 8.290 nan 0.000 0.532 35 D N 1.218 121.582 120.400 -0.061 0.000 2.423 35 D HA 0.463 5.103 4.640 -0.000 0.000 0.238 35 D C 1.068 177.299 176.300 -0.114 0.000 1.142 35 D CA 1.194 55.149 54.000 -0.075 0.000 0.884 35 D CB 1.086 41.838 40.800 -0.079 0.000 1.199 35 D HN 0.426 nan 8.370 nan 0.000 0.438 36 T N 0.283 114.757 114.554 -0.134 0.000 2.767 36 T HA 0.217 4.567 4.350 -0.000 0.000 0.288 36 T C 0.875 175.404 174.700 -0.285 0.000 0.963 36 T CA -0.814 61.152 62.100 -0.223 0.000 1.019 36 T CB 0.826 69.530 68.868 -0.274 0.000 0.923 36 T HN 0.163 nan 8.240 nan 0.000 0.468 37 L N 3.810 124.783 121.223 -0.418 0.000 2.068 37 L HA 0.404 4.744 4.340 -0.000 0.000 0.204 37 L C 0.079 176.752 176.870 -0.329 0.000 1.076 37 L CA 1.394 55.947 54.840 -0.479 0.000 0.753 37 L CB -0.566 41.026 42.059 -0.779 0.000 0.910 37 L HN 0.900 nan 8.230 nan 0.000 0.439 38 F N -4.205 115.633 119.950 -0.187 0.000 2.741 38 F HA 0.457 4.984 4.527 -0.000 0.000 0.311 38 F C -0.637 175.039 175.800 -0.206 0.000 1.149 38 F CA -1.400 56.497 58.000 -0.173 0.000 0.930 38 F CB 0.599 39.572 39.000 -0.045 0.000 1.312 38 F HN -0.214 nan 8.300 nan 0.000 0.450 39 H N -0.246 118.993 119.070 0.281 0.000 2.499 39 H HA 0.290 4.846 4.556 -0.000 0.000 0.340 39 H C -0.789 174.629 175.328 0.150 0.000 1.148 39 H CA -0.983 55.157 56.048 0.154 0.000 1.215 39 H CB 1.815 31.624 29.762 0.078 0.000 1.529 39 H HN 0.755 nan 8.280 nan 0.000 0.510 40 E N 1.434 121.762 120.200 0.214 0.000 2.529 40 E HA -0.012 4.338 4.350 -0.000 0.000 0.259 40 E C 0.681 177.322 176.600 0.069 0.000 0.966 40 E CA 1.040 57.496 56.400 0.093 0.000 0.937 40 E CB 0.061 29.771 29.700 0.017 0.000 0.923 40 E HN 0.958 nan 8.360 nan 0.000 0.468 41 G N 4.012 112.830 108.800 0.030 0.000 2.217 41 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 41 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 41 G C -0.142 174.770 174.900 0.020 0.000 0.990 41 G CA 0.140 45.249 45.100 0.016 0.000 0.627 41 G HN 0.657 nan 8.290 nan 0.000 0.522 42 D N 2.321 122.748 120.400 0.046 0.000 2.382 42 D HA 0.450 5.089 4.640 -0.000 0.000 0.240 42 D C -2.020 174.270 176.300 -0.017 0.000 1.146 42 D CA -0.941 53.084 54.000 0.042 0.000 0.897 42 D CB 0.614 41.469 40.800 0.091 0.000 1.197 42 D HN 0.139 nan 8.370 nan 0.000 0.432 43 P HA 0.216 nan 4.420 nan 0.000 0.268 43 P C -0.260 177.001 177.300 -0.065 0.000 1.204 43 P CA -0.153 62.927 63.100 -0.034 0.000 0.768 43 P CB 0.648 32.340 31.700 -0.012 0.000 0.842 44 G N 1.837 110.576 108.800 -0.103 0.000 2.644 44 G HA2 0.465 4.425 3.960 -0.000 0.000 0.300 44 G HA3 0.465 4.425 3.960 -0.000 0.000 0.300 44 G C -0.705 174.126 174.900 -0.116 0.000 1.395 44 G CA -0.455 44.558 45.100 -0.145 0.000 0.964 44 G HN 0.530 nan 8.290 nan 0.000 0.511 45 D N 1.267 121.612 120.400 -0.091 0.000 2.740 45 D HA 0.125 4.765 4.640 -0.000 0.000 0.301 45 D C 0.348 176.599 176.300 -0.082 0.000 1.408 45 D CA -0.474 53.483 54.000 -0.071 0.000 0.808 45 D CB 0.314 41.105 40.800 -0.016 0.000 1.128 45 D HN 0.678 nan 8.370 nan 0.000 0.465 46 R N -0.252 120.157 120.500 -0.152 0.000 2.663 46 R HA 0.537 4.877 4.340 -0.000 0.000 0.267 46 R C -1.438 174.672 176.300 -0.317 0.000 1.038 46 R CA -1.096 54.854 56.100 -0.250 0.000 0.886 46 R CB 1.199 31.297 30.300 -0.337 0.000 1.249 46 R HN 0.068 nan 8.270 nan 0.000 0.463 47 L N 0.824 121.851 121.223 -0.328 0.000 2.334 47 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 47 L C -1.550 175.125 176.870 -0.324 0.000 1.018 47 L CA -1.004 53.709 54.840 -0.212 0.000 0.811 47 L CB 1.699 43.683 42.059 -0.126 0.000 1.271 47 L HN 0.746 nan 8.230 nan 0.000 0.443 48 Y N 1.269 121.603 120.300 0.056 0.000 2.499 48 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 48 Y C -0.276 175.661 175.900 0.063 0.000 0.987 48 Y CA -0.933 57.203 58.100 0.060 0.000 1.044 48 Y CB 2.368 40.871 38.460 0.071 0.000 1.245 48 Y HN 0.287 nan 8.280 nan 0.000 0.461 49 V N 3.483 123.528 119.914 0.218 0.000 2.370 49 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 49 V C -0.277 175.893 176.094 0.128 0.000 1.023 49 V CA -1.029 61.365 62.300 0.158 0.000 0.857 49 V CB 1.223 33.132 31.823 0.143 0.000 0.985 49 V HN 0.558 nan 8.190 nan 0.000 0.443 50 V N 4.725 124.695 119.914 0.092 0.000 2.572 50 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 50 V C 1.204 177.323 176.094 0.043 0.000 1.039 50 V CA 0.619 62.949 62.300 0.050 0.000 1.055 50 V CB 0.981 32.819 31.823 0.025 0.000 0.969 50 V HN 1.058 nan 8.190 nan 0.000 0.482 51 T N 3.398 117.970 114.554 0.029 0.000 3.038 51 T HA 0.150 4.500 4.350 -0.000 0.000 0.244 51 T C 0.376 175.083 174.700 0.012 0.000 1.016 51 T CA 0.478 62.591 62.100 0.023 0.000 1.098 51 T CB 0.220 69.100 68.868 0.020 0.000 0.954 51 T HN 0.922 nan 8.240 nan 0.000 0.469 52 E N -0.586 119.616 120.200 0.004 0.000 2.412 52 E HA 0.541 4.891 4.350 -0.000 0.000 0.279 52 E C -0.074 176.519 176.600 -0.012 0.000 0.984 52 E CA -0.650 55.749 56.400 -0.003 0.000 0.788 52 E CB 1.423 31.121 29.700 -0.004 0.000 1.277 52 E HN 0.221 nan 8.360 nan 0.000 0.455 53 G N 1.334 110.126 108.800 -0.013 0.000 2.741 53 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.222 53 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.222 53 G C -1.060 173.826 174.900 -0.023 0.000 1.364 53 G CA -0.118 44.969 45.100 -0.021 0.000 0.866 53 G HN 0.608 nan 8.290 nan 0.000 0.555 54 K N -1.135 119.246 120.400 -0.032 0.000 2.464 54 K HA 0.665 4.984 4.320 -0.000 0.000 0.253 54 K C -0.953 175.615 176.600 -0.052 0.000 0.933 54 K CA -0.873 55.395 56.287 -0.033 0.000 0.801 54 K CB 2.957 35.443 32.500 -0.024 0.000 1.271 54 K HN 0.513 nan 8.250 nan 0.000 0.430 55 V N 2.270 122.150 119.914 -0.057 0.000 2.656 55 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 55 V C -0.669 175.388 176.094 -0.061 0.000 1.051 55 V CA -0.897 61.351 62.300 -0.087 0.000 0.893 55 V CB 1.878 33.620 31.823 -0.135 0.000 0.999 55 V HN 0.653 nan 8.190 nan 0.000 0.426 56 K N 4.637 125.001 120.400 -0.061 0.000 2.206 56 K HA 0.717 5.037 4.320 -0.000 0.000 0.264 56 K C -1.474 175.130 176.600 0.007 0.000 0.967 56 K CA -0.575 55.702 56.287 -0.017 0.000 0.844 56 K CB 1.170 33.663 32.500 -0.012 0.000 1.099 56 K HN 0.620 nan 8.250 nan 0.000 0.441 57 L N 5.830 127.081 121.223 0.045 0.000 2.307 57 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 57 L C -0.070 176.886 176.870 0.144 0.000 1.023 57 L CA -0.853 54.034 54.840 0.078 0.000 0.810 57 L CB 1.254 43.363 42.059 0.083 0.000 1.231 57 L HN 0.762 nan 8.230 nan 0.000 0.423 58 H N 2.539 121.630 119.070 0.035 0.000 2.985 58 H HA 0.694 5.250 4.556 -0.000 0.000 0.360 58 H C -1.423 173.937 175.328 0.053 0.000 1.221 58 H CA -1.133 54.937 56.048 0.036 0.000 1.121 58 H CB 1.969 31.744 29.762 0.021 0.000 1.854 58 H HN 0.548 nan 8.280 nan 0.000 0.551 59 R N 0.127 120.634 120.500 0.012 0.000 2.930 59 R HA 0.576 4.916 4.340 -0.000 0.000 0.257 59 R C -0.888 175.494 176.300 0.137 0.000 1.107 59 R CA -1.036 55.042 56.100 -0.036 0.000 0.999 59 R CB 2.089 32.389 30.300 -0.000 0.000 1.209 59 R HN 0.665 nan 8.270 nan 0.000 0.486 60 T N 0.902 115.509 114.554 0.089 0.000 2.841 60 T HA 0.239 4.589 4.350 -0.000 0.000 0.285 60 T C -0.331 174.401 174.700 0.054 0.000 0.991 60 T CA -0.785 61.378 62.100 0.106 0.000 0.966 60 T CB 1.548 70.485 68.868 0.115 0.000 0.962 60 T HN 0.679 nan 8.240 nan 0.000 0.438 61 S N 3.139 118.867 115.700 0.047 0.000 2.614 61 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 61 S C -1.858 172.756 174.600 0.022 0.000 1.303 61 S CA -1.169 57.048 58.200 0.029 0.000 1.000 61 S CB 0.406 63.621 63.200 0.026 0.000 0.935 61 S HN 0.349 nan 8.310 nan 0.000 0.551 62 P HA -0.061 nan 4.420 nan 0.000 0.228 62 P C 0.507 177.813 177.300 0.010 0.000 1.151 62 P CA 1.024 64.131 63.100 0.011 0.000 0.770 62 P CB -0.182 31.522 31.700 0.008 0.000 0.786 63 D N -2.144 118.263 120.400 0.012 0.000 2.348 63 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 63 D C 1.523 177.829 176.300 0.011 0.000 0.998 63 D CA 0.874 54.880 54.000 0.010 0.000 0.873 63 D CB -0.758 40.047 40.800 0.009 0.000 0.925 63 D HN 0.202 nan 8.370 nan 0.000 0.524 64 G N -0.297 108.512 108.800 0.016 0.000 2.201 64 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.212 64 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.212 64 G C 0.200 175.112 174.900 0.020 0.000 0.994 64 G CA -0.380 44.730 45.100 0.017 0.000 0.644 64 G HN 0.341 nan 8.290 nan 0.000 0.508 65 R N 1.506 122.019 120.500 0.020 0.000 2.390 65 R HA 0.507 4.847 4.340 -0.000 0.000 0.291 65 R C 0.525 176.847 176.300 0.036 0.000 1.070 65 R CA -0.684 55.427 56.100 0.019 0.000 1.014 65 R CB 0.630 30.938 30.300 0.014 0.000 1.007 65 R HN 0.498 nan 8.270 nan 0.000 0.466 66 E N 2.462 122.679 120.200 0.027 0.000 2.465 66 E HA -0.107 4.243 4.350 -0.000 0.000 0.260 66 E C -0.367 176.270 176.600 0.062 0.000 0.980 66 E CA 0.067 56.497 56.400 0.050 0.000 0.927 66 E CB 0.441 30.115 29.700 -0.044 0.000 0.934 66 E HN 0.468 nan 8.360 nan 0.000 0.459 70 A N 0.055 122.903 122.820 0.048 0.000 2.567 70 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 70 A C -1.875 175.725 177.584 0.027 0.000 1.048 70 A CA -0.400 51.658 52.037 0.036 0.000 0.661 70 A CB 1.659 20.683 19.000 0.040 0.000 1.288 70 A HN -0.191 nan 8.150 nan 0.000 0.424 71 V N 1.164 121.089 119.914 0.018 0.000 2.444 71 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 71 V C -0.608 175.491 176.094 0.008 0.000 1.022 71 V CA -0.527 61.777 62.300 0.007 0.000 0.850 71 V CB 1.552 33.376 31.823 0.001 0.000 0.992 71 V HN 0.775 nan 8.190 nan 0.000 0.426 72 V N 4.766 124.682 119.914 0.003 0.000 2.347 72 V HA 0.774 4.893 4.120 -0.000 0.000 0.280 72 V C 0.779 176.874 176.094 0.002 0.000 1.021 72 V CA -0.011 62.295 62.300 0.010 0.000 0.847 72 V CB 1.229 33.062 31.823 0.017 0.000 0.990 72 V HN 0.922 nan 8.190 nan 0.000 0.444 73 G N 5.121 113.926 108.800 0.009 0.000 2.887 73 G HA2 0.667 4.627 3.960 -0.000 0.000 0.277 73 G HA3 0.667 4.627 3.960 -0.000 0.000 0.277 73 G C -3.021 171.887 174.900 0.015 0.000 1.346 73 G CA -2.042 43.062 45.100 0.006 0.000 1.058 73 G HN 0.514 nan 8.290 nan 0.000 0.535 74 P HA 0.040 nan 4.420 nan 0.000 0.261 74 P C 0.611 177.928 177.300 0.029 0.000 1.173 74 P CA 1.707 64.819 63.100 0.020 0.000 0.760 74 P CB 1.124 32.833 31.700 0.015 0.000 0.783 75 S N 0.326 116.050 115.700 0.040 0.000 2.929 75 S HA -0.250 4.220 4.470 -0.000 0.000 0.271 75 S C 0.116 174.750 174.600 0.057 0.000 1.295 75 S CA 1.067 59.299 58.200 0.053 0.000 1.277 75 S CB -2.338 60.891 63.200 0.048 0.000 1.557 75 S HN 0.572 nan 8.310 nan 0.000 0.666 76 E N 0.882 121.112 120.200 0.050 0.000 2.283 76 E HA 0.708 5.058 4.350 -0.000 0.000 0.267 76 E C -0.011 176.628 176.600 0.065 0.000 1.045 76 E CA -0.752 55.678 56.400 0.049 0.000 0.884 76 E CB 0.857 30.580 29.700 0.038 0.000 1.106 76 E HN 0.426 nan 8.360 nan 0.000 0.408 77 L N 2.328 123.587 121.223 0.060 0.000 2.357 77 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 77 L C -0.268 176.665 176.870 0.105 0.000 1.080 77 L CA -0.416 54.470 54.840 0.077 0.000 0.803 77 L CB 0.651 42.727 42.059 0.029 0.000 1.174 77 L HN 0.348 nan 8.230 nan 0.000 0.443 78 I N 1.111 121.783 120.570 0.170 0.000 2.509 78 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 78 I C 0.790 177.048 176.117 0.234 0.000 1.020 78 I CA -0.412 61.026 61.300 0.230 0.000 1.088 78 I CB 1.897 40.083 38.000 0.310 0.000 1.267 78 I HN 0.785 nan 8.210 nan 0.000 0.430 79 G N 3.772 112.668 108.800 0.160 0.000 2.225 79 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 79 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 79 G C 0.869 175.763 174.900 -0.010 0.000 1.024 79 G CA 0.801 45.933 45.100 0.053 0.000 0.784 79 G HN 0.866 nan 8.290 nan 0.000 0.507 80 E N -0.558 119.644 120.200 0.004 0.000 2.068 80 E HA -0.197 4.152 4.350 -0.000 0.000 0.207 80 E C 2.399 178.961 176.600 -0.064 0.000 1.032 80 E CA 1.540 57.917 56.400 -0.038 0.000 0.839 80 E CB -0.198 29.500 29.700 -0.003 0.000 0.758 80 E HN 0.658 nan 8.360 nan 0.000 0.457 81 L N 0.752 121.981 121.223 0.011 0.000 2.465 81 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 81 L C 2.381 179.246 176.870 -0.007 0.000 1.145 81 L CA 0.443 55.331 54.840 0.080 0.000 0.834 81 L CB -0.072 42.048 42.059 0.101 0.000 0.944 81 L HN 0.113 nan 8.230 nan 0.000 0.451 82 S N 0.476 116.123 115.700 -0.088 0.000 2.399 82 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 82 S C 1.877 176.380 174.600 -0.161 0.000 1.022 82 S CA 0.858 58.985 58.200 -0.123 0.000 0.983 82 S CB -0.325 62.792 63.200 -0.139 0.000 0.803 82 S HN 0.301 nan 8.310 nan 0.000 0.480 83 L N 0.851 121.909 121.223 -0.276 0.000 2.079 83 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 83 L C 1.496 178.227 176.870 -0.231 0.000 1.081 83 L CA 1.854 56.473 54.840 -0.368 0.000 0.752 83 L CB -0.619 41.013 42.059 -0.713 0.000 0.896 83 L HN 0.225 nan 8.230 nan 0.000 0.433 84 F N -1.691 118.319 119.950 0.100 0.000 2.559 84 F HA 0.263 4.790 4.527 -0.000 0.000 0.286 84 F C 0.570 176.347 175.800 -0.039 0.000 1.108 84 F CA -0.162 57.901 58.000 0.105 0.000 1.436 84 F CB -0.097 38.944 39.000 0.068 0.000 1.130 84 F HN 0.070 nan 8.300 nan 0.000 0.584 85 D N 0.271 120.697 120.400 0.042 0.000 2.429 85 D HA 0.287 4.927 4.640 -0.000 0.000 0.255 85 D C -2.897 173.325 176.300 -0.130 0.000 1.257 85 D CA -2.146 51.812 54.000 -0.070 0.000 0.890 85 D CB 0.930 41.739 40.800 0.015 0.000 1.267 85 D HN -0.191 nan 8.370 nan 0.000 0.521 86 P HA 0.396 nan 4.420 nan 0.000 0.264 86 P C 0.048 177.278 177.300 -0.116 0.000 1.183 86 P CA 0.111 63.104 63.100 -0.178 0.000 0.763 86 P CB 1.121 32.693 31.700 -0.213 0.000 0.807 87 G N 2.482 111.223 108.800 -0.098 0.000 2.559 87 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 87 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 87 G C -3.309 171.541 174.900 -0.083 0.000 1.424 87 G CA -1.010 44.045 45.100 -0.076 0.000 0.786 87 G HN 0.232 nan 8.290 nan 0.000 0.485 88 P HA 0.174 nan 4.420 nan 0.000 0.268 88 P C -0.254 176.989 177.300 -0.095 0.000 1.204 88 P CA -0.242 62.819 63.100 -0.066 0.000 0.768 88 P CB 0.562 32.240 31.700 -0.038 0.000 0.842 89 R N 2.072 122.490 120.500 -0.137 0.000 2.585 89 R HA 0.057 4.397 4.340 -0.000 0.000 0.275 89 R C 1.430 177.682 176.300 -0.080 0.000 1.018 89 R CA 0.492 56.470 56.100 -0.202 0.000 1.072 89 R CB -0.678 29.425 30.300 -0.329 0.000 0.953 89 R HN 0.540 nan 8.270 nan 0.000 0.419 90 T N -1.803 112.716 114.554 -0.059 0.000 3.086 90 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 90 T C 0.551 175.262 174.700 0.018 0.000 1.074 90 T CA 0.187 62.279 62.100 -0.013 0.000 0.988 90 T CB 0.399 69.262 68.868 -0.009 0.000 0.988 90 T HN 0.605 nan 8.240 nan 0.000 0.530 91 A N 0.393 123.251 122.820 0.064 0.000 2.606 91 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 91 A C -0.531 177.168 177.584 0.192 0.000 1.082 91 A CA -0.836 51.249 52.037 0.081 0.000 0.685 91 A CB 1.022 20.083 19.000 0.102 0.000 1.284 91 A HN 0.126 nan 8.150 nan 0.000 0.408 92 T N 1.086 115.635 114.554 -0.009 0.000 2.806 92 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 92 T C 0.415 175.076 174.700 -0.065 0.000 0.966 92 T CA 0.477 62.580 62.100 0.004 0.000 1.060 92 T CB 1.175 69.967 68.868 -0.126 0.000 0.927 92 T HN 1.130 nan 8.240 nan 0.000 0.485 93 G N 1.570 110.156 108.800 -0.356 0.000 2.372 93 G HA2 0.567 4.527 3.960 -0.000 0.000 0.323 93 G HA3 0.567 4.527 3.960 -0.000 0.000 0.323 93 G C -0.732 173.934 174.900 -0.390 0.000 1.152 93 G CA -0.373 44.405 45.100 -0.536 0.000 0.906 93 G HN 0.631 nan 8.290 nan 0.000 0.460 94 T N 0.729 115.154 114.554 -0.215 0.000 2.928 94 T HA 0.562 4.912 4.350 -0.000 0.000 0.296 94 T C 0.187 174.810 174.700 -0.128 0.000 1.000 94 T CA -0.108 61.911 62.100 -0.135 0.000 0.989 94 T CB 1.374 70.228 68.868 -0.023 0.000 1.005 94 T HN 0.921 nan 8.240 nan 0.000 0.442 95 A N 4.016 126.758 122.820 -0.129 0.000 2.451 95 A HA 0.441 4.761 4.320 -0.000 0.000 0.266 95 A C 1.137 178.678 177.584 -0.073 0.000 1.119 95 A CA -0.102 51.871 52.037 -0.106 0.000 0.786 95 A CB -0.105 18.833 19.000 -0.103 0.000 1.061 95 A HN 0.973 nan 8.150 nan 0.000 0.503 96 L N 1.922 123.108 121.223 -0.062 0.000 2.477 96 L HA 0.124 4.464 4.340 -0.000 0.000 0.220 96 L C 1.375 178.221 176.870 -0.040 0.000 1.106 96 L CA 1.127 55.939 54.840 -0.047 0.000 0.851 96 L CB 0.055 42.091 42.059 -0.040 0.000 0.994 96 L HN 0.858 nan 8.230 nan 0.000 0.462 97 T N -2.305 112.224 114.554 -0.043 0.000 2.754 97 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 97 T C -1.030 173.647 174.700 -0.040 0.000 1.205 97 T CA -0.812 61.266 62.100 -0.035 0.000 1.009 97 T CB 1.466 70.316 68.868 -0.030 0.000 1.368 97 T HN -0.175 nan 8.240 nan 0.000 0.509 98 E N 1.360 121.541 120.200 -0.033 0.000 2.417 98 E HA 0.345 4.695 4.350 -0.000 0.000 0.261 98 E C -0.426 176.153 176.600 -0.035 0.000 1.000 98 E CA 0.185 56.566 56.400 -0.033 0.000 0.919 98 E CB 0.795 30.480 29.700 -0.024 0.000 0.955 98 E HN 0.451 nan 8.360 nan 0.000 0.455 99 V N 3.969 123.856 119.914 -0.044 0.000 2.769 99 V HA 0.367 4.487 4.120 -0.000 0.000 0.312 99 V C 0.163 176.235 176.094 -0.037 0.000 1.061 99 V CA -0.856 61.416 62.300 -0.046 0.000 0.931 99 V CB 2.193 33.972 31.823 -0.073 0.000 1.010 99 V HN 0.448 nan 8.190 nan 0.000 0.433 100 K N 3.856 124.241 120.400 -0.025 0.000 2.345 100 K HA 0.785 5.105 4.320 -0.000 0.000 0.255 100 K C -1.742 174.859 176.600 0.002 0.000 0.934 100 K CA -0.616 55.665 56.287 -0.011 0.000 0.801 100 K CB 2.193 34.691 32.500 -0.004 0.000 1.137 100 K HN 0.363 nan 8.250 nan 0.000 0.424 101 L N 2.010 123.245 121.223 0.021 0.000 2.327 101 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 101 L C -0.750 176.178 176.870 0.097 0.000 1.024 101 L CA -0.852 54.031 54.840 0.071 0.000 0.825 101 L CB 0.987 43.102 42.059 0.094 0.000 1.386 101 L HN 0.387 nan 8.230 nan 0.000 0.417 102 L N 1.155 122.447 121.223 0.115 0.000 2.341 102 L HA 0.906 5.246 4.340 -0.000 0.000 0.278 102 L C -0.361 176.563 176.870 0.090 0.000 1.005 102 L CA -0.606 54.277 54.840 0.072 0.000 0.818 102 L CB 1.871 43.940 42.059 0.016 0.000 1.259 102 L HN 0.786 nan 8.230 nan 0.000 0.418 103 A N 3.479 126.308 122.820 0.015 0.000 2.337 103 A HA 0.824 5.144 4.320 -0.000 0.000 0.329 103 A C -1.370 176.105 177.584 -0.181 0.000 1.146 103 A CA -0.463 51.481 52.037 -0.155 0.000 0.800 103 A CB 1.582 20.454 19.000 -0.214 0.000 1.220 103 A HN 0.525 nan 8.150 nan 0.000 0.472 104 L N 2.110 123.196 121.223 -0.227 0.000 2.376 104 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 104 L C 0.347 177.102 176.870 -0.190 0.000 0.987 104 L CA 0.063 54.785 54.840 -0.197 0.000 0.828 104 L CB 1.632 43.580 42.059 -0.184 0.000 1.249 104 L HN 0.819 nan 8.230 nan 0.000 0.409 105 G N 1.260 109.975 108.800 -0.142 0.000 2.437 105 G HA2 0.244 4.203 3.960 -0.000 0.000 0.319 105 G HA3 0.244 4.203 3.960 -0.000 0.000 0.319 105 G C 0.339 175.216 174.900 -0.038 0.000 1.158 105 G CA -0.122 44.919 45.100 -0.097 0.000 0.899 105 G HN 0.885 nan 8.290 nan 0.000 0.502 106 H N 0.989 120.008 119.070 -0.085 0.000 2.353 106 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 106 H C 2.514 177.844 175.328 0.004 0.000 1.103 106 H CA 2.719 58.743 56.048 -0.040 0.000 1.293 106 H CB -0.214 29.527 29.762 -0.036 0.000 1.372 106 H HN 0.530 nan 8.280 nan 0.000 0.501 107 G N -0.481 108.256 108.800 -0.105 0.000 2.509 107 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 107 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 107 G C 1.053 175.897 174.900 -0.092 0.000 1.124 107 G CA 0.872 45.900 45.100 -0.120 0.000 0.776 107 G HN 0.497 nan 8.290 nan 0.000 0.547 108 D N -0.256 120.104 120.400 -0.067 0.000 2.350 108 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 108 D C 2.151 178.482 176.300 0.052 0.000 1.031 108 D CA -0.152 53.833 54.000 -0.025 0.000 0.861 108 D CB 0.542 41.307 40.800 -0.058 0.000 0.926 108 D HN 0.254 nan 8.370 nan 0.000 0.520 109 L N 1.176 122.413 121.223 0.024 0.000 2.007 109 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 109 L C 2.420 179.368 176.870 0.130 0.000 1.073 109 L CA 1.848 56.781 54.840 0.155 0.000 0.744 109 L CB -0.652 41.459 42.059 0.087 0.000 0.898 109 L HN -0.192 nan 8.230 nan 0.000 0.435 110 Q N -0.204 119.600 119.800 0.006 0.000 2.062 110 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 110 Q C -0.572 175.449 176.000 0.036 0.000 0.996 110 Q CA 2.836 58.642 55.803 0.005 0.000 0.859 110 Q CB -1.360 27.360 28.738 -0.031 0.000 0.920 110 Q HN 0.346 nan 8.270 nan 0.000 0.415 111 P HA -0.161 nan 4.420 nan 0.000 0.215 111 P C 0.477 177.861 177.300 0.140 0.000 1.157 111 P CA 1.428 64.570 63.100 0.071 0.000 0.868 111 P CB -0.430 31.303 31.700 0.056 0.000 0.788 112 W N 0.621 121.903 121.300 -0.030 0.000 2.335 112 W HA -0.135 4.525 4.660 -0.000 0.000 0.311 112 W C 1.834 178.348 176.519 -0.009 0.000 1.213 112 W CA 1.460 58.791 57.345 -0.024 0.000 1.274 112 W CB -1.136 28.307 29.460 -0.029 0.000 1.148 112 W HN -0.191 nan 8.180 nan 0.000 0.498 113 L N 0.641 121.815 121.223 -0.080 0.000 2.240 113 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 113 L C 2.273 179.067 176.870 -0.127 0.000 1.106 113 L CA 0.683 55.377 54.840 -0.242 0.000 0.793 113 L CB -1.024 40.925 42.059 -0.182 0.000 0.927 113 L HN -0.016 nan 8.230 nan 0.000 0.446 114 N N 0.508 119.178 118.700 -0.050 0.000 2.036 114 N HA -0.179 4.561 4.740 -0.000 0.000 0.195 114 N C 1.888 177.375 175.510 -0.038 0.000 1.037 114 N CA 1.644 54.675 53.050 -0.032 0.000 0.855 114 N CB -0.490 37.993 38.487 -0.005 0.000 1.033 114 N HN 0.128 nan 8.380 nan 0.000 0.423 115 V N 0.555 120.453 119.914 -0.027 0.000 2.343 115 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 115 V C 0.740 176.800 176.094 -0.056 0.000 1.051 115 V CA 1.453 63.739 62.300 -0.022 0.000 1.036 115 V CB -0.345 31.486 31.823 0.013 0.000 0.654 115 V HN 0.244 nan 8.190 nan 0.000 0.451 116 R N 0.559 120.988 120.500 -0.117 0.000 2.505 116 R HA 0.300 4.639 4.340 -0.000 0.000 0.284 116 R C -2.215 173.967 176.300 -0.196 0.000 1.324 116 R CA -1.406 54.596 56.100 -0.163 0.000 1.432 116 R CB 1.006 31.167 30.300 -0.231 0.000 1.107 116 R HN 0.316 nan 8.270 nan 0.000 0.587 117 P HA -0.023 nan 4.420 nan 0.000 0.240 117 P C 0.050 177.285 177.300 -0.108 0.000 1.190 117 P CA 0.521 63.551 63.100 -0.117 0.000 0.781 117 P CB 0.499 32.152 31.700 -0.077 0.000 0.931 118 E N -0.274 119.868 120.200 -0.097 0.000 2.153 118 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 118 E C 1.785 178.326 176.600 -0.097 0.000 0.988 118 E CA 0.928 57.282 56.400 -0.076 0.000 0.811 118 E CB -1.241 28.428 29.700 -0.052 0.000 0.746 118 E HN 0.077 nan 8.360 nan 0.000 0.466 119 V N 1.004 120.815 119.914 -0.171 0.000 2.446 119 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 119 V C 2.275 178.235 176.094 -0.223 0.000 1.039 119 V CA 1.414 63.576 62.300 -0.231 0.000 1.045 119 V CB -0.661 30.871 31.823 -0.485 0.000 0.681 119 V HN 0.387 nan 8.190 nan 0.000 0.459 120 A N 1.145 123.823 122.820 -0.235 0.000 1.940 120 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 120 A C 2.450 179.966 177.584 -0.114 0.000 1.176 120 A CA 2.625 54.559 52.037 -0.171 0.000 0.631 120 A CB -0.923 17.989 19.000 -0.146 0.000 0.814 120 A HN 0.640 nan 8.150 nan 0.000 0.446 121 T N -2.466 112.031 114.554 -0.094 0.000 2.942 121 T HA 0.227 4.577 4.350 -0.000 0.000 0.265 121 T C 1.928 176.597 174.700 -0.053 0.000 1.062 121 T CA 1.268 63.327 62.100 -0.068 0.000 1.139 121 T CB -0.398 68.437 68.868 -0.054 0.000 0.883 121 T HN 0.511 nan 8.240 nan 0.000 0.468 122 A N 1.707 124.503 122.820 -0.040 0.000 1.929 122 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 122 A C 2.398 179.988 177.584 0.009 0.000 1.176 122 A CA 0.934 52.969 52.037 -0.002 0.000 0.628 122 A CB -0.833 18.184 19.000 0.030 0.000 0.816 122 A HN 0.508 nan 8.150 nan 0.000 0.444 123 L N -0.761 120.464 121.223 0.002 0.000 2.046 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 123 L C 2.566 179.358 176.870 -0.131 0.000 1.077 123 L CA 1.096 55.933 54.840 -0.005 0.000 0.747 123 L CB -0.604 41.477 42.059 0.038 0.000 0.896 123 L HN 0.357 nan 8.230 nan 0.000 0.432 124 L N -0.528 120.612 121.223 -0.139 0.000 2.046 124 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 124 L C 2.874 179.683 176.870 -0.102 0.000 1.077 124 L CA 1.201 55.952 54.840 -0.149 0.000 0.747 124 L CB -0.455 41.533 42.059 -0.119 0.000 0.896 124 L HN 0.232 nan 8.230 nan 0.000 0.432 125 R N 0.081 120.541 120.500 -0.065 0.000 2.081 125 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 125 R C 2.309 178.585 176.300 -0.039 0.000 1.131 125 R CA 1.478 57.552 56.100 -0.043 0.000 0.960 125 R CB -0.243 30.043 30.300 -0.024 0.000 0.856 125 R HN 0.355 nan 8.270 nan 0.000 0.436 126 A N 0.222 123.021 122.820 -0.036 0.000 1.858 126 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 126 A C 2.262 179.820 177.584 -0.044 0.000 1.190 126 A CA 1.736 53.758 52.037 -0.026 0.000 0.617 126 A CB -0.649 18.347 19.000 -0.007 0.000 0.827 126 A HN 0.232 nan 8.150 nan 0.000 0.443 127 V N -0.182 119.682 119.914 -0.085 0.000 2.427 127 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 127 V C 3.007 179.058 176.094 -0.071 0.000 1.051 127 V CA 1.824 64.068 62.300 -0.094 0.000 1.048 127 V CB -1.209 30.492 31.823 -0.202 0.000 0.666 127 V HN 0.616 nan 8.190 nan 0.000 0.456 128 A N -0.181 122.595 122.820 -0.073 0.000 1.930 128 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 128 A C 2.384 179.947 177.584 -0.034 0.000 1.175 128 A CA 1.484 53.489 52.037 -0.052 0.000 0.627 128 A CB -0.480 18.489 19.000 -0.053 0.000 0.815 128 A HN 0.460 nan 8.150 nan 0.000 0.443 129 R N -0.569 119.913 120.500 -0.029 0.000 2.113 129 R HA -0.179 4.161 4.340 -0.000 0.000 0.244 129 R C 2.497 178.788 176.300 -0.014 0.000 1.142 129 R CA 1.925 58.014 56.100 -0.018 0.000 0.953 129 R CB -0.349 29.943 30.300 -0.013 0.000 0.860 129 R HN 0.513 nan 8.270 nan 0.000 0.438 130 R N 0.189 120.680 120.500 -0.016 0.000 2.073 130 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 130 R C 2.347 178.642 176.300 -0.009 0.000 1.134 130 R CA 1.146 57.241 56.100 -0.009 0.000 0.952 130 R CB -0.553 29.743 30.300 -0.007 0.000 0.850 130 R HN 0.113 nan 8.270 nan 0.000 0.433 131 L N 1.536 122.750 121.223 -0.015 0.000 2.042 131 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 131 L C 2.450 179.313 176.870 -0.011 0.000 1.076 131 L CA 1.688 56.520 54.840 -0.014 0.000 0.749 131 L CB -0.592 41.454 42.059 -0.021 0.000 0.893 131 L HN 0.059 nan 8.230 nan 0.000 0.432 132 R N -0.269 120.223 120.500 -0.013 0.000 2.103 132 R HA -0.245 4.095 4.340 -0.000 0.000 0.234 132 R C 2.330 178.625 176.300 -0.007 0.000 1.132 132 R CA 2.351 58.444 56.100 -0.011 0.000 0.925 132 R CB -0.231 30.062 30.300 -0.012 0.000 0.842 132 R HN 0.326 nan 8.270 nan 0.000 0.430 133 K N -0.414 119.983 120.400 -0.006 0.000 2.103 133 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 133 K C 2.196 178.796 176.600 -0.001 0.000 1.048 133 K CA 2.036 58.322 56.287 -0.003 0.000 0.930 133 K CB -0.268 32.231 32.500 -0.001 0.000 0.716 133 K HN 0.534 nan 8.250 nan 0.000 0.444 134 T N 1.046 115.600 114.554 -0.000 0.000 2.569 134 T HA -0.219 4.131 4.350 -0.000 0.000 0.263 134 T C 1.705 176.407 174.700 0.003 0.000 1.074 134 T CA 1.753 63.855 62.100 0.003 0.000 1.176 134 T CB -0.798 68.072 68.868 0.003 0.000 0.863 134 T HN 0.279 nan 8.240 nan 0.000 0.410 135 N N 2.076 120.777 118.700 0.001 0.000 2.453 135 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 135 N C 1.124 176.634 175.510 0.000 0.000 1.041 135 N CA 1.283 54.333 53.050 0.001 0.000 0.900 135 N CB -0.647 37.840 38.487 -0.000 0.000 0.961 135 N HN 0.417 nan 8.380 nan 0.000 0.443 136 D N 1.006 121.405 120.400 -0.002 0.000 2.078 136 D HA 0.026 4.666 4.640 -0.000 0.000 0.193 136 D C 1.081 177.379 176.300 -0.003 0.000 0.990 136 D CA 1.560 55.557 54.000 -0.004 0.000 0.827 136 D CB -0.761 40.036 40.800 -0.005 0.000 0.975 136 D HN 0.462 nan 8.370 nan 0.000 0.451 142 V N -0.586 119.280 119.914 -0.080 0.000 3.927 142 V HA 0.349 4.468 4.120 -0.000 0.000 0.190 142 V C -0.407 175.699 176.094 0.020 0.000 1.201 142 V CA 0.030 62.280 62.300 -0.084 0.000 1.324 142 V CB 0.203 31.933 31.823 -0.156 0.000 1.545 142 V HN 0.677 nan 8.190 nan 0.000 0.534 143 F N 2.407 122.357 119.950 -0.000 0.000 2.144 143 F HA -0.178 4.349 4.527 0.000 0.000 0.127 143 F C 0.788 176.588 175.800 -0.000 0.000 1.022 143 F CA 0.937 58.937 58.000 -0.000 0.000 0.714 143 F CB -1.427 37.573 39.000 0.000 0.000 0.639 143 F HN 0.058 nan 8.300 nan 0.000 0.784 144 S N 0.789 116.536 115.700 0.079 0.000 2.577 144 S HA 0.088 4.558 4.470 -0.000 0.000 0.239 144 S C 0.857 175.497 174.600 0.065 0.000 1.236 144 S CA -0.006 58.228 58.200 0.056 0.000 1.233 144 S CB -0.067 63.140 63.200 0.011 0.000 0.908 144 S HN 0.682 nan 8.310 nan 0.000 0.493 145 D N -0.031 120.444 120.400 0.125 0.000 2.500 145 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 145 D C 0.965 177.320 176.300 0.092 0.000 1.159 145 D CA 0.065 54.133 54.000 0.114 0.000 0.828 145 D CB -0.348 40.549 40.800 0.162 0.000 1.039 145 D HN 0.314 nan 8.370 nan 0.000 0.512 146 G N 0.820 109.668 108.800 0.080 0.000 2.272 146 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 146 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 146 G C 0.321 175.241 174.900 0.032 0.000 1.067 146 G CA 0.435 45.562 45.100 0.046 0.000 0.902 146 G HN 0.397 nan 8.290 nan 0.000 0.500 147 S N 0.000 115.718 115.700 0.030 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 147 S CB 0.000 63.103 63.200 -0.161 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517