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 1ux1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNRQELITEA LKARDMAYAP YSKFQVGAAL LTKDGKVYRG CNIENAAYSM DATA SEQUENCE CNHAEQTALF KAVSEGDTEF QMLAVAADTP GPVSPCGACR QVISELCTKD DATA SEQUENCE VIVVLTNLQG QIKEMTVEEL LPGAFSSEDL H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 N N 2.818 121.521 118.700 0.005 0.000 2.529 2 N HA 0.398 5.138 4.740 0.000 0.000 0.278 2 N C 0.923 176.436 175.510 0.004 0.000 1.146 2 N CA -0.161 52.892 53.050 0.005 0.000 0.980 2 N CB 1.033 39.521 38.487 0.003 0.000 1.124 2 N HN 0.761 nan 8.380 nan 0.000 0.458 3 R N 1.329 121.832 120.500 0.005 0.000 2.174 3 R HA -0.308 4.032 4.340 0.000 0.000 0.253 3 R C 0.894 177.194 176.300 -0.000 0.000 1.165 3 R CA 1.429 57.531 56.100 0.004 0.000 0.984 3 R CB -0.696 29.606 30.300 0.004 0.000 0.873 3 R HN 0.635 nan 8.270 nan 0.000 0.456 4 Q N 1.040 120.839 119.800 -0.001 0.000 2.135 4 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 4 Q C 1.937 177.933 176.000 -0.006 0.000 0.981 4 Q CA 2.009 57.810 55.803 -0.004 0.000 0.856 4 Q CB -0.136 28.600 28.738 -0.003 0.000 0.902 4 Q HN 0.692 nan 8.270 nan 0.000 0.425 5 E N 0.191 120.388 120.200 -0.005 0.000 2.072 5 E HA -0.146 4.204 4.350 0.000 0.000 0.191 5 E C 2.048 178.644 176.600 -0.008 0.000 0.985 5 E CA 0.460 56.856 56.400 -0.007 0.000 0.801 5 E CB -0.104 29.593 29.700 -0.006 0.000 0.750 5 E HN 0.103 nan 8.360 nan 0.000 0.452 6 L N 1.294 122.515 121.223 -0.005 0.000 2.083 6 L HA -0.128 4.212 4.340 0.000 0.000 0.209 6 L C 2.094 178.958 176.870 -0.010 0.000 1.083 6 L CA 1.351 56.188 54.840 -0.005 0.000 0.752 6 L CB -0.207 41.852 42.059 0.000 0.000 0.899 6 L HN 0.108 nan 8.230 nan 0.000 0.433 7 I N -1.272 119.292 120.570 -0.010 0.000 2.226 7 I HA -0.325 3.845 4.170 0.000 0.000 0.245 7 I C 2.157 178.264 176.117 -0.017 0.000 1.100 7 I CA 1.632 62.924 61.300 -0.013 0.000 1.374 7 I CB -0.571 37.422 38.000 -0.011 0.000 1.057 7 I HN 0.265 nan 8.210 nan 0.000 0.413 8 T N 0.201 114.746 114.554 -0.015 0.000 2.720 8 T HA -0.167 4.184 4.350 0.000 0.000 0.268 8 T C 1.799 176.488 174.700 -0.019 0.000 1.037 8 T CA 1.203 63.293 62.100 -0.016 0.000 1.144 8 T CB -0.171 68.689 68.868 -0.014 0.000 0.864 8 T HN 0.315 nan 8.240 nan 0.000 0.444 9 E N 1.236 121.426 120.200 -0.017 0.000 2.051 9 E HA -0.033 4.317 4.350 0.000 0.000 0.192 9 E C 2.614 179.203 176.600 -0.020 0.000 0.991 9 E CA 1.163 57.552 56.400 -0.018 0.000 0.799 9 E CB -0.538 29.151 29.700 -0.017 0.000 0.748 9 E HN 0.513 nan 8.360 nan 0.000 0.449 10 A N 1.213 124.021 122.820 -0.021 0.000 1.933 10 A HA -0.133 4.187 4.320 0.000 0.000 0.218 10 A C 2.376 179.939 177.584 -0.034 0.000 1.175 10 A CA 1.036 53.057 52.037 -0.026 0.000 0.628 10 A CB -0.665 18.319 19.000 -0.028 0.000 0.814 10 A HN 0.167 nan 8.150 nan 0.000 0.444 11 L N -1.102 120.101 121.223 -0.033 0.000 2.141 11 L HA -0.162 4.178 4.340 0.000 0.000 0.209 11 L C 2.554 179.402 176.870 -0.036 0.000 1.094 11 L CA 1.503 56.320 54.840 -0.039 0.000 0.763 11 L CB -0.327 41.712 42.059 -0.034 0.000 0.908 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 K N -0.045 120.338 120.400 -0.028 0.000 2.062 12 K HA -0.061 4.259 4.320 0.000 0.000 0.205 12 K C 2.268 178.855 176.600 -0.022 0.000 1.051 12 K CA 1.140 57.413 56.287 -0.023 0.000 0.941 12 K CB -0.218 32.270 32.500 -0.019 0.000 0.719 12 K HN 0.233 nan 8.250 nan 0.000 0.440 13 A N 1.662 124.470 122.820 -0.020 0.000 1.940 13 A HA -0.223 4.097 4.320 0.000 0.000 0.219 13 A C 2.067 179.637 177.584 -0.023 0.000 1.176 13 A CA 1.616 53.644 52.037 -0.015 0.000 0.631 13 A CB -0.524 18.468 19.000 -0.012 0.000 0.814 13 A HN 0.251 nan 8.150 nan 0.000 0.446 14 R N -0.298 120.177 120.500 -0.041 0.000 2.127 14 R HA -0.167 4.173 4.340 0.000 0.000 0.238 14 R C 0.896 177.163 176.300 -0.054 0.000 1.134 14 R CA 1.728 57.791 56.100 -0.063 0.000 0.975 14 R CB -0.308 29.938 30.300 -0.090 0.000 0.865 14 R HN 0.431 nan 8.270 nan 0.000 0.447 15 D N -0.056 120.320 120.400 -0.039 0.000 2.312 15 D HA -0.110 4.530 4.640 0.000 0.000 0.211 15 D C 1.355 177.648 176.300 -0.011 0.000 0.964 15 D CA 0.756 54.738 54.000 -0.030 0.000 0.877 15 D CB 0.134 40.919 40.800 -0.025 0.000 0.924 15 D HN 0.281 nan 8.370 nan 0.000 0.515 16 M N 0.369 119.967 119.600 -0.003 0.000 2.556 16 M HA 0.163 4.643 4.480 0.000 0.000 0.245 16 M C 0.778 177.102 176.300 0.041 0.000 1.128 16 M CA -0.162 55.149 55.300 0.018 0.000 1.069 16 M CB -0.731 31.880 32.600 0.018 0.000 1.469 16 M HN -0.200 nan 8.290 nan 0.000 0.494 17 A N 0.735 123.568 122.820 0.022 0.000 2.565 17 A HA 0.014 4.334 4.320 0.000 0.000 0.237 17 A C -0.575 177.067 177.584 0.097 0.000 1.053 17 A CA 0.287 52.346 52.037 0.037 0.000 0.755 17 A CB -0.384 18.599 19.000 -0.029 0.000 0.980 17 A HN 0.452 nan 8.150 nan 0.000 0.506 18 Y N 2.361 122.655 120.300 -0.010 0.000 2.854 18 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 18 Y C 0.347 176.250 175.900 0.004 0.000 1.037 18 Y CA -0.582 57.516 58.100 -0.004 0.000 1.263 18 Y CB 0.449 38.921 38.460 0.020 0.000 1.120 18 Y HN 0.722 nan 8.280 nan 0.000 0.532 19 A N 7.618 130.266 122.820 -0.287 0.000 3.253 19 A HA 0.384 4.704 4.320 0.000 0.000 0.290 19 A C -2.096 175.285 177.584 -0.338 0.000 0.950 19 A CA -1.007 50.875 52.037 -0.258 0.000 0.986 19 A CB 0.029 18.967 19.000 -0.103 0.000 1.104 19 A HN 0.530 nan 8.150 nan 0.000 0.481 20 P HA -0.158 nan 4.420 nan 0.000 0.225 20 P C 0.600 177.538 177.300 -0.604 0.000 1.148 20 P CA 1.317 64.039 63.100 -0.629 0.000 0.779 20 P CB -0.008 31.183 31.700 -0.848 0.000 0.780 21 Y N 0.865 121.054 120.300 -0.185 0.000 2.301 21 Y HA -0.026 4.525 4.550 0.000 0.000 0.295 21 Y C 2.951 178.803 175.900 -0.081 0.000 1.119 21 Y CA 1.415 59.455 58.100 -0.100 0.000 1.162 21 Y CB -0.891 37.484 38.460 -0.142 0.000 1.046 21 Y HN 0.047 nan 8.280 nan 0.000 0.538 22 S N -0.870 114.835 115.700 0.008 0.000 2.486 22 S HA 0.074 4.544 4.470 0.000 0.000 0.220 22 S C 0.896 175.519 174.600 0.039 0.000 1.011 22 S CA 0.412 58.621 58.200 0.014 0.000 0.921 22 S CB -0.030 63.165 63.200 -0.008 0.000 0.785 22 S HN 0.225 nan 8.310 nan 0.000 0.517 23 K N -0.457 119.940 120.400 -0.004 0.000 3.341 23 K HA -0.137 4.183 4.320 0.000 0.000 0.305 23 K C -0.693 175.951 176.600 0.074 0.000 1.270 23 K CA 0.942 57.227 56.287 -0.002 0.000 0.897 23 K CB -2.499 30.003 32.500 0.003 0.000 1.264 23 K HN 0.594 nan 8.250 nan 0.000 0.468 24 F N 2.102 122.001 119.950 -0.085 0.000 2.347 24 F HA 0.310 4.837 4.527 0.000 0.000 0.366 24 F C 0.063 175.813 175.800 -0.084 0.000 1.107 24 F CA -0.521 57.433 58.000 -0.076 0.000 1.058 24 F CB 0.726 39.678 39.000 -0.080 0.000 1.236 24 F HN -0.037 nan 8.300 nan 0.000 0.456 25 Q N 4.670 124.222 119.800 -0.414 0.000 2.243 25 Q HA 0.634 4.974 4.340 0.000 0.000 0.252 25 Q C -1.129 174.583 176.000 -0.479 0.000 0.909 25 Q CA -0.861 54.741 55.803 -0.334 0.000 0.922 25 Q CB 2.512 31.122 28.738 -0.213 0.000 1.215 25 Q HN 0.446 nan 8.270 nan 0.000 0.427 26 V N 1.015 120.762 119.914 -0.279 0.000 2.656 26 V HA 0.794 4.914 4.120 0.000 0.000 0.307 26 V C 0.067 176.091 176.094 -0.116 0.000 1.051 26 V CA -0.816 61.352 62.300 -0.219 0.000 0.893 26 V CB 2.027 33.776 31.823 -0.123 0.000 0.999 26 V HN 0.883 nan 8.190 nan 0.000 0.426 27 G N 1.766 110.507 108.800 -0.097 0.000 2.519 27 G HA2 0.883 4.843 3.960 0.000 0.000 0.307 27 G HA3 0.883 4.843 3.960 0.000 0.000 0.307 27 G C -1.079 173.794 174.900 -0.045 0.000 1.266 27 G CA -0.310 44.754 45.100 -0.060 0.000 0.970 27 G HN 1.224 nan 8.290 nan 0.000 0.481 28 A N -0.442 122.358 122.820 -0.034 0.000 2.549 28 A HA 0.961 5.281 4.320 0.000 0.000 0.297 28 A C -0.638 176.930 177.584 -0.026 0.000 1.061 28 A CA -0.136 51.880 52.037 -0.035 0.000 0.690 28 A CB 1.773 20.745 19.000 -0.047 0.000 1.287 28 A HN 2.224 nan 8.150 nan 0.000 0.402 29 A N 0.886 123.690 122.820 -0.026 0.000 2.381 29 A HA 0.690 5.010 4.320 0.000 0.000 0.299 29 A C -1.504 176.070 177.584 -0.017 0.000 1.049 29 A CA -0.368 51.663 52.037 -0.011 0.000 0.715 29 A CB 1.121 20.116 19.000 -0.009 0.000 1.222 29 A HN 1.698 nan 8.150 nan 0.000 0.428 30 L N 2.705 123.930 121.223 0.003 0.000 2.313 30 L HA 0.753 5.093 4.340 0.000 0.000 0.283 30 L C -1.177 175.742 176.870 0.083 0.000 1.013 30 L CA -0.697 54.131 54.840 -0.020 0.000 0.816 30 L CB 1.527 43.499 42.059 -0.145 0.000 1.236 30 L HN 0.665 nan 8.230 nan 0.000 0.419 31 L N 5.101 126.379 121.223 0.092 0.000 2.287 31 L HA 0.593 4.933 4.340 0.000 0.000 0.287 31 L C 0.353 177.371 176.870 0.246 0.000 1.022 31 L CA 0.104 55.025 54.840 0.135 0.000 0.814 31 L CB 1.380 43.487 42.059 0.081 0.000 1.217 31 L HN 0.865 nan 8.230 nan 0.000 0.420 32 T N 0.955 115.681 114.554 0.287 0.000 2.788 32 T HA 0.253 4.603 4.350 0.000 0.000 0.287 32 T C 1.151 175.942 174.700 0.152 0.000 1.007 32 T CA -0.549 61.738 62.100 0.311 0.000 1.005 32 T CB 0.728 69.772 68.868 0.294 0.000 1.012 32 T HN 0.527 nan 8.240 nan 0.000 0.530 33 K N 0.498 120.947 120.400 0.081 0.000 2.097 33 K HA -0.073 4.247 4.320 0.000 0.000 0.206 33 K C 1.316 177.938 176.600 0.036 0.000 1.049 33 K CA 1.223 57.534 56.287 0.040 0.000 0.933 33 K CB -0.475 32.022 32.500 -0.004 0.000 0.717 33 K HN 0.640 nan 8.250 nan 0.000 0.442 34 D N -0.269 120.156 120.400 0.041 0.000 2.336 34 D HA 0.046 4.686 4.640 0.000 0.000 0.229 34 D C 0.910 177.229 176.300 0.031 0.000 1.061 34 D CA 0.652 54.670 54.000 0.031 0.000 0.875 34 D CB 0.228 41.046 40.800 0.030 0.000 0.904 34 D HN 0.370 nan 8.370 nan 0.000 0.525 35 G N 1.513 110.339 108.800 0.043 0.000 2.143 35 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 35 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 35 G C 0.399 175.307 174.900 0.013 0.000 0.981 35 G CA 0.142 45.260 45.100 0.029 0.000 0.665 35 G HN 0.395 nan 8.290 nan 0.000 0.528 36 K N 0.319 120.731 120.400 0.021 0.000 2.174 36 K HA 0.596 4.916 4.320 0.000 0.000 0.275 36 K C 0.054 176.605 176.600 -0.082 0.000 1.015 36 K CA -0.569 55.683 56.287 -0.059 0.000 0.933 36 K CB 1.078 33.534 32.500 -0.074 0.000 1.025 36 K HN 0.022 nan 8.250 nan 0.000 0.463 37 V N 4.790 124.589 119.914 -0.192 0.000 2.459 37 V HA 0.308 4.429 4.120 0.000 0.000 0.295 37 V C -1.186 174.722 176.094 -0.311 0.000 1.029 37 V CA -0.704 61.508 62.300 -0.146 0.000 0.874 37 V CB 1.016 32.792 31.823 -0.078 0.000 0.985 37 V HN 0.657 nan 8.190 nan 0.000 0.438 38 Y N 3.697 124.000 120.300 0.005 0.000 2.328 38 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 38 Y C 0.619 176.502 175.900 -0.028 0.000 0.960 38 Y CA -0.660 57.437 58.100 -0.005 0.000 1.134 38 Y CB 1.569 40.025 38.460 -0.007 0.000 1.166 38 Y HN 0.490 nan 8.280 nan 0.000 0.464 39 R N 1.654 122.217 120.500 0.106 0.000 2.500 39 R HA 0.761 5.101 4.340 0.000 0.000 0.277 39 R C -0.077 176.254 176.300 0.052 0.000 1.026 39 R CA -0.750 55.380 56.100 0.051 0.000 1.058 39 R CB 1.246 31.561 30.300 0.024 0.000 1.078 39 R HN 0.867 nan 8.270 nan 0.000 0.509 40 G N 0.234 109.045 108.800 0.018 0.000 2.696 40 G HA2 0.560 4.520 3.960 0.000 0.000 0.295 40 G HA3 0.560 4.520 3.960 0.000 0.000 0.295 40 G C -1.106 173.797 174.900 0.004 0.000 1.398 40 G CA -0.555 44.552 45.100 0.011 0.000 0.920 40 G HN 0.840 nan 8.290 nan 0.000 0.492 41 C N 0.375 119.686 119.300 0.019 0.000 3.241 41 C HA 0.828 5.288 4.460 0.000 0.000 0.312 41 C C -0.415 174.600 174.990 0.041 0.000 1.350 41 C CA -1.478 57.550 59.018 0.015 0.000 1.415 41 C CB 1.477 29.229 27.740 0.019 0.000 1.770 41 C HN 0.922 nan 8.230 nan 0.000 0.466 42 N N 0.739 119.456 118.700 0.028 0.000 2.529 42 N HA 0.535 5.275 4.740 0.000 0.000 0.278 42 N C -1.081 174.489 175.510 0.101 0.000 1.146 42 N CA -0.293 52.789 53.050 0.053 0.000 0.980 42 N CB 0.795 39.272 38.487 -0.018 0.000 1.124 42 N HN 0.864 nan 8.380 nan 0.000 0.458 43 I N 0.719 121.380 120.570 0.152 0.000 2.448 43 I HA 0.190 4.360 4.170 0.000 0.000 0.281 43 I C 0.197 176.467 176.117 0.254 0.000 1.027 43 I CA -0.577 60.874 61.300 0.252 0.000 1.111 43 I CB 1.375 39.505 38.000 0.216 0.000 1.236 43 I HN 0.422 nan 8.210 nan 0.000 0.452 44 E N 4.867 125.221 120.200 0.256 0.000 2.359 44 E HA 0.381 4.732 4.350 0.000 0.000 0.255 44 E C -0.484 176.297 176.600 0.301 0.000 1.191 44 E CA -0.742 55.764 56.400 0.176 0.000 0.952 44 E CB 1.274 31.036 29.700 0.104 0.000 1.152 44 E HN 0.450 nan 8.360 nan 0.000 0.496 45 N N -0.946 117.810 118.700 0.094 0.000 2.331 45 N HA 0.156 4.896 4.740 0.000 0.000 0.280 45 N C -0.262 175.028 175.510 -0.366 0.000 1.155 45 N CA -0.015 53.070 53.050 0.057 0.000 0.822 45 N CB 1.829 40.362 38.487 0.077 0.000 1.619 45 N HN 0.448 nan 8.380 nan 0.000 0.476 46 A N 2.189 124.812 122.820 -0.328 0.000 1.986 46 A HA 0.023 4.343 4.320 0.000 0.000 0.220 46 A C 1.023 178.515 177.584 -0.153 0.000 1.171 46 A CA 1.861 53.638 52.037 -0.434 0.000 0.640 46 A CB -0.473 18.505 19.000 -0.037 0.000 0.811 46 A HN 0.687 nan 8.150 nan 0.000 0.451 47 A N -0.973 121.821 122.820 -0.043 0.000 2.774 47 A HA 0.547 4.867 4.320 0.000 0.000 0.326 47 A C 0.534 178.185 177.584 0.112 0.000 1.478 47 A CA -0.642 51.405 52.037 0.018 0.000 1.099 47 A CB -0.713 18.292 19.000 0.009 0.000 1.148 47 A HN 0.504 nan 8.150 nan 0.000 0.519 48 Y N 1.554 121.767 120.300 -0.145 0.000 2.221 48 Y HA -0.414 4.136 4.550 0.000 0.000 0.280 48 Y C 2.872 178.756 175.900 -0.026 0.000 1.225 48 Y CA 1.499 59.543 58.100 -0.094 0.000 1.191 48 Y CB -0.180 38.236 38.460 -0.073 0.000 0.964 48 Y HN 0.808 nan 8.280 nan 0.000 0.530 49 S N -0.451 115.331 115.700 0.138 0.000 2.442 49 S HA -0.221 4.249 4.470 0.000 0.000 0.236 49 S C 1.520 176.160 174.600 0.067 0.000 1.007 49 S CA 1.386 59.637 58.200 0.084 0.000 0.965 49 S CB -0.346 62.885 63.200 0.051 0.000 0.773 49 S HN 0.349 nan 8.310 nan 0.000 0.504 50 M N 1.436 121.074 119.600 0.065 0.000 2.595 50 M HA 0.285 4.765 4.480 0.000 0.000 0.248 50 M C 0.421 176.772 176.300 0.084 0.000 1.119 50 M CA -0.786 54.551 55.300 0.063 0.000 1.079 50 M CB -0.942 31.692 32.600 0.057 0.000 1.472 50 M HN 0.287 nan 8.290 nan 0.000 0.501 51 C N 2.048 121.401 119.300 0.089 0.000 2.538 51 C HA 0.034 4.494 4.460 0.000 0.000 0.408 51 C C 0.921 176.036 174.990 0.207 0.000 1.421 51 C CA -0.687 58.408 59.018 0.128 0.000 1.642 51 C CB -1.733 26.059 27.740 0.088 0.000 2.553 51 C HN 0.398 nan 8.230 nan 0.000 0.604 52 N N 1.377 120.213 118.700 0.227 0.000 2.372 52 N HA 0.326 5.066 4.740 0.000 0.000 0.291 52 N C -0.446 175.262 175.510 0.330 0.000 1.024 52 N CA -0.339 52.860 53.050 0.248 0.000 0.873 52 N CB 0.676 39.283 38.487 0.199 0.000 1.206 52 N HN 0.735 nan 8.380 nan 0.000 0.486 53 H N 1.138 120.234 119.070 0.043 0.000 2.505 53 H HA 0.300 4.856 4.556 0.000 0.000 0.355 53 H C 0.853 176.168 175.328 -0.021 0.000 1.179 53 H CA -0.563 55.494 56.048 0.015 0.000 1.343 53 H CB 1.496 31.261 29.762 0.005 0.000 1.501 53 H HN 0.718 nan 8.280 nan 0.000 0.569 54 A N 2.704 125.579 122.820 0.091 0.000 1.892 54 A HA -0.283 4.037 4.320 0.000 0.000 0.218 54 A C 2.042 179.606 177.584 -0.033 0.000 1.188 54 A CA 2.123 54.170 52.037 0.017 0.000 0.631 54 A CB -0.539 18.456 19.000 -0.008 0.000 0.822 54 A HN 0.830 nan 8.150 nan 0.000 0.447 55 E N -0.100 120.079 120.200 -0.035 0.000 2.058 55 E HA -0.232 4.118 4.350 0.000 0.000 0.194 55 E C 2.253 178.707 176.600 -0.244 0.000 0.997 55 E CA 1.789 58.122 56.400 -0.111 0.000 0.801 55 E CB -0.290 29.364 29.700 -0.078 0.000 0.746 55 E HN 0.784 nan 8.360 nan 0.000 0.450 56 Q N -0.171 119.453 119.800 -0.294 0.000 2.079 56 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 56 Q C 2.225 177.806 176.000 -0.698 0.000 0.974 56 Q CA 1.634 57.015 55.803 -0.704 0.000 0.840 56 Q CB -0.113 28.282 28.738 -0.572 0.000 0.898 56 Q HN 0.276 nan 8.270 nan 0.000 0.430 57 T N 1.176 115.596 114.554 -0.224 0.000 2.684 57 T HA -0.206 4.144 4.350 0.000 0.000 0.267 57 T C 1.949 176.604 174.700 -0.076 0.000 1.036 57 T CA 1.370 63.447 62.100 -0.038 0.000 1.148 57 T CB -0.347 68.542 68.868 0.036 0.000 0.863 57 T HN 0.407 nan 8.240 nan 0.000 0.436 58 A N 1.087 123.834 122.820 -0.122 0.000 1.877 58 A HA 0.006 4.326 4.320 0.000 0.000 0.216 58 A C 2.344 179.801 177.584 -0.212 0.000 1.186 58 A CA 1.264 53.239 52.037 -0.103 0.000 0.620 58 A CB -0.898 18.042 19.000 -0.099 0.000 0.822 58 A HN 0.464 nan 8.150 nan 0.000 0.443 59 L N -1.723 119.291 121.223 -0.349 0.000 2.046 59 L HA -0.152 4.188 4.340 0.000 0.000 0.208 59 L C 2.529 179.294 176.870 -0.175 0.000 1.077 59 L CA 1.365 55.959 54.840 -0.410 0.000 0.747 59 L CB -0.495 41.278 42.059 -0.477 0.000 0.896 59 L HN 0.489 nan 8.230 nan 0.000 0.432 60 F N -0.090 119.798 119.950 -0.104 0.000 2.234 60 F HA -0.184 4.343 4.527 0.000 0.000 0.299 60 F C 2.493 178.236 175.800 -0.095 0.000 1.087 60 F CA 0.567 58.525 58.000 -0.070 0.000 1.340 60 F CB -0.128 38.850 39.000 -0.037 0.000 1.031 60 F HN -0.019 nan 8.300 nan 0.000 0.500 61 K N 0.585 121.015 120.400 0.051 0.000 2.057 61 K HA -0.107 4.213 4.320 0.000 0.000 0.206 61 K C 2.326 178.744 176.600 -0.304 0.000 1.050 61 K CA 1.042 57.308 56.287 -0.036 0.000 0.935 61 K CB -0.365 32.158 32.500 0.039 0.000 0.715 61 K HN 0.171 nan 8.250 nan 0.000 0.439 62 A N 1.151 123.612 122.820 -0.597 0.000 1.845 62 A HA -0.150 4.170 4.320 0.000 0.000 0.215 62 A C 2.396 179.824 177.584 -0.259 0.000 1.195 62 A CA 1.663 53.136 52.037 -0.939 0.000 0.616 62 A CB -0.929 17.735 19.000 -0.559 0.000 0.832 62 A HN 0.061 nan 8.150 nan 0.000 0.443 63 V N 1.216 121.124 119.914 -0.010 0.000 2.324 63 V HA -0.266 3.854 4.120 0.000 0.000 0.250 63 V C 2.869 178.979 176.094 0.027 0.000 1.060 63 V CA 2.473 64.822 62.300 0.081 0.000 1.042 63 V CB -1.043 30.876 31.823 0.160 0.000 0.650 63 V HN 0.826 nan 8.190 nan 0.000 0.450 64 S N -0.824 114.883 115.700 0.012 0.000 2.555 64 S HA -0.072 4.398 4.470 0.000 0.000 0.230 64 S C 1.459 176.066 174.600 0.012 0.000 0.978 64 S CA 0.840 59.046 58.200 0.010 0.000 0.934 64 S CB -0.192 63.016 63.200 0.013 0.000 0.766 64 S HN 0.639 nan 8.310 nan 0.000 0.533 65 E N 0.422 120.621 120.200 -0.001 0.000 2.498 65 E HA 0.261 4.611 4.350 0.000 0.000 0.203 65 E C 1.319 177.951 176.600 0.053 0.000 1.013 65 E CA 0.528 56.955 56.400 0.046 0.000 0.927 65 E CB 0.494 30.259 29.700 0.107 0.000 1.012 65 E HN 0.660 nan 8.360 nan 0.000 0.482 66 G N 1.712 110.528 108.800 0.027 0.000 2.176 66 G HA2 -0.183 3.778 3.960 0.000 0.000 0.232 66 G HA3 -0.183 3.778 3.960 0.000 0.000 0.232 66 G C -0.206 174.704 174.900 0.017 0.000 0.986 66 G CA -0.088 45.026 45.100 0.024 0.000 0.643 66 G HN 0.140 nan 8.290 nan 0.000 0.522 67 D N 0.931 121.350 120.400 0.031 0.000 2.313 67 D HA 0.544 5.184 4.640 0.000 0.000 0.239 67 D C 1.407 177.658 176.300 -0.082 0.000 1.142 67 D CA 0.742 54.756 54.000 0.023 0.000 0.847 67 D CB 1.345 42.260 40.800 0.191 0.000 1.082 67 D HN 0.352 nan 8.370 nan 0.000 0.480 68 T N -1.354 113.007 114.554 -0.322 0.000 3.058 68 T HA 0.105 4.455 4.350 0.000 0.000 0.278 68 T C 0.260 174.346 174.700 -1.024 0.000 0.974 68 T CA -0.412 61.358 62.100 -0.550 0.000 0.893 68 T CB 0.509 69.254 68.868 -0.205 0.000 1.138 68 T HN 0.104 nan 8.240 nan 0.000 0.529 69 E N 1.508 121.156 120.200 -0.920 0.000 2.133 69 E HA 0.547 4.898 4.350 0.000 0.000 0.274 69 E C -1.260 174.916 176.600 -0.705 0.000 0.930 69 E CA -0.460 55.552 56.400 -0.646 0.000 0.770 69 E CB 1.310 30.846 29.700 -0.272 0.000 1.104 69 E HN 0.470 nan 8.360 nan 0.000 0.403 70 F N 0.453 120.419 119.950 0.026 0.000 2.593 70 F HA 0.246 4.773 4.527 0.000 0.000 0.320 70 F C 1.517 177.331 175.800 0.024 0.000 1.060 70 F CA -0.699 57.320 58.000 0.032 0.000 0.940 70 F CB 1.556 40.572 39.000 0.026 0.000 1.268 70 F HN 0.277 nan 8.300 nan 0.000 0.475 71 Q N 0.623 120.562 119.800 0.232 0.000 2.384 71 Q HA 0.397 4.737 4.340 0.000 0.000 0.264 71 Q C -0.212 175.849 176.000 0.102 0.000 0.825 71 Q CA -0.021 55.858 55.803 0.127 0.000 0.984 71 Q CB 2.105 30.894 28.738 0.086 0.000 1.183 71 Q HN 0.705 nan 8.270 nan 0.000 0.537 72 M N 1.285 120.946 119.600 0.102 0.000 2.465 72 M HA 0.498 4.978 4.480 0.000 0.000 0.284 72 M C -2.442 173.872 176.300 0.024 0.000 1.212 72 M CA -1.133 54.200 55.300 0.054 0.000 0.910 72 M CB 2.986 35.611 32.600 0.041 0.000 1.725 72 M HN 0.201 nan 8.290 nan 0.000 0.477 73 L N 3.694 124.916 121.223 -0.003 0.000 2.409 73 L HA 0.935 5.275 4.340 0.000 0.000 0.272 73 L C -1.571 175.285 176.870 -0.024 0.000 0.980 73 L CA -0.014 54.805 54.840 -0.036 0.000 0.826 73 L CB 1.852 43.868 42.059 -0.072 0.000 1.268 73 L HN 0.751 nan 8.230 nan 0.000 0.407 74 A N 4.747 127.553 122.820 -0.024 0.000 2.330 74 A HA 0.880 5.200 4.320 0.000 0.000 0.327 74 A C -1.315 176.254 177.584 -0.025 0.000 1.155 74 A CA -0.526 51.500 52.037 -0.019 0.000 0.803 74 A CB 1.518 20.509 19.000 -0.014 0.000 1.208 74 A HN 0.587 nan 8.150 nan 0.000 0.477 75 V N 0.667 120.569 119.914 -0.021 0.000 2.709 75 V HA 0.841 4.961 4.120 0.000 0.000 0.308 75 V C 0.090 176.170 176.094 -0.023 0.000 1.062 75 V CA -0.235 62.052 62.300 -0.022 0.000 0.901 75 V CB 1.512 33.327 31.823 -0.012 0.000 1.003 75 V HN 1.456 nan 8.190 nan 0.000 0.425 76 A N 2.973 125.769 122.820 -0.039 0.000 2.486 76 A HA 1.053 5.373 4.320 0.000 0.000 0.300 76 A C -0.564 176.960 177.584 -0.101 0.000 1.048 76 A CA -0.031 51.974 52.037 -0.053 0.000 0.696 76 A CB 2.003 20.972 19.000 -0.052 0.000 1.278 76 A HN 1.879 nan 8.150 nan 0.000 0.405 77 A N 0.747 123.500 122.820 -0.112 0.000 2.609 77 A HA 0.683 5.003 4.320 0.000 0.000 0.291 77 A C -1.258 176.228 177.584 -0.162 0.000 1.096 77 A CA -0.412 51.479 52.037 -0.243 0.000 0.684 77 A CB 1.229 20.061 19.000 -0.280 0.000 1.282 77 A HN 0.746 nan 8.150 nan 0.000 0.412 78 D N 1.752 122.013 120.400 -0.231 0.000 2.688 78 D HA 0.369 5.009 4.640 0.000 0.000 0.228 78 D C 0.379 176.710 176.300 0.051 0.000 1.116 78 D CA 0.682 54.633 54.000 -0.080 0.000 1.023 78 D CB -0.327 40.416 40.800 -0.094 0.000 1.100 78 D HN 0.623 nan 8.370 nan 0.000 0.487 79 T N -1.203 113.395 114.554 0.074 0.000 2.940 79 T HA 0.448 4.798 4.350 0.000 0.000 0.288 79 T C -1.670 173.064 174.700 0.057 0.000 1.033 79 T CA -1.846 60.321 62.100 0.111 0.000 1.033 79 T CB 1.715 70.670 68.868 0.144 0.000 1.079 79 T HN -0.211 nan 8.240 nan 0.000 0.496 80 P HA 0.050 nan 4.420 nan 0.000 0.215 80 P C 0.853 178.167 177.300 0.023 0.000 1.157 80 P CA 1.294 64.411 63.100 0.029 0.000 0.874 80 P CB -0.212 31.503 31.700 0.025 0.000 0.790 81 G N -2.060 106.756 108.800 0.027 0.000 3.016 81 G HA2 0.512 4.472 3.960 0.000 0.000 0.270 81 G HA3 0.512 4.472 3.960 0.000 0.000 0.270 81 G C -2.945 171.970 174.900 0.025 0.000 1.352 81 G CA -1.723 43.389 45.100 0.021 0.000 1.060 81 G HN -0.170 nan 8.290 nan 0.000 0.538 82 P HA 0.129 nan 4.420 nan 0.000 0.266 82 P C 0.246 177.566 177.300 0.032 0.000 1.195 82 P CA -0.233 62.878 63.100 0.020 0.000 0.768 82 P CB 0.927 32.636 31.700 0.015 0.000 0.838 83 V N 3.244 123.181 119.914 0.038 0.000 2.740 83 V HA 0.108 4.228 4.120 0.000 0.000 0.303 83 V C 0.284 176.410 176.094 0.053 0.000 1.054 83 V CA 0.492 62.831 62.300 0.065 0.000 1.106 83 V CB 0.863 32.728 31.823 0.071 0.000 0.957 83 V HN 0.562 nan 8.190 nan 0.000 0.486 84 S N 7.393 123.130 115.700 0.061 0.000 2.422 84 S HA 0.591 5.061 4.470 0.000 0.000 0.308 84 S C -2.359 172.272 174.600 0.052 0.000 1.097 84 S CA -1.316 56.911 58.200 0.044 0.000 1.099 84 S CB 1.027 64.246 63.200 0.032 0.000 0.976 84 S HN 0.798 nan 8.310 nan 0.000 0.471 85 P HA 0.131 nan 4.420 nan 0.000 0.266 85 P C 0.056 177.391 177.300 0.059 0.000 1.195 85 P CA -0.467 62.666 63.100 0.055 0.000 0.768 85 P CB 0.037 31.757 31.700 0.033 0.000 0.838 86 C N 1.083 120.437 119.300 0.091 0.000 2.649 86 C HA 0.463 4.923 4.460 0.000 0.000 0.377 86 C C 2.236 177.254 174.990 0.047 0.000 1.321 86 C CA 0.358 59.425 59.018 0.081 0.000 2.368 86 C CB -0.246 27.582 27.740 0.147 0.000 2.597 86 C HN 0.771 nan 8.230 nan 0.000 0.678 87 G N 0.789 109.608 108.800 0.031 0.000 2.440 87 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 87 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 87 G C 1.692 176.594 174.900 0.003 0.000 1.154 87 G CA 1.288 46.398 45.100 0.016 0.000 0.767 87 G HN 1.402 nan 8.290 nan 0.000 0.552 88 A N -0.231 122.580 122.820 -0.014 0.000 1.902 88 A HA -0.067 4.253 4.320 0.000 0.000 0.217 88 A C 2.578 180.132 177.584 -0.050 0.000 1.181 88 A CA 1.769 53.779 52.037 -0.045 0.000 0.623 88 A CB -0.962 17.976 19.000 -0.103 0.000 0.818 88 A HN 0.421 nan 8.150 nan 0.000 0.443 89 C N -0.963 118.309 119.300 -0.047 0.000 2.440 89 C HA -0.035 4.425 4.460 0.000 0.000 0.278 89 C C 2.878 177.852 174.990 -0.027 0.000 1.295 89 C CA 0.930 59.919 59.018 -0.047 0.000 1.738 89 C CB -1.251 26.489 27.740 0.001 0.000 1.987 89 C HN 0.601 nan 8.230 nan 0.000 0.492 90 R N 0.320 120.818 120.500 -0.003 0.000 2.096 90 R HA -0.182 4.159 4.340 0.000 0.000 0.235 90 R C 2.204 178.513 176.300 0.015 0.000 1.127 90 R CA 1.502 57.606 56.100 0.007 0.000 0.968 90 R CB -0.424 29.886 30.300 0.017 0.000 0.861 90 R HN 0.477 nan 8.270 nan 0.000 0.440 91 Q N 0.940 120.752 119.800 0.020 0.000 2.050 91 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 91 Q C 1.999 178.026 176.000 0.045 0.000 0.980 91 Q CA 1.661 57.490 55.803 0.043 0.000 0.840 91 Q CB -0.162 28.601 28.738 0.042 0.000 0.898 91 Q HN 0.135 nan 8.270 nan 0.000 0.424 92 V N 0.405 120.331 119.914 0.021 0.000 2.407 92 V HA -0.222 3.898 4.120 0.000 0.000 0.248 92 V C 2.211 178.307 176.094 0.003 0.000 1.055 92 V CA 1.640 63.954 62.300 0.023 0.000 1.049 92 V CB -0.519 31.286 31.823 -0.030 0.000 0.662 92 V HN 0.382 nan 8.190 nan 0.000 0.455 93 I N 1.019 121.577 120.570 -0.020 0.000 2.252 93 I HA -0.199 3.971 4.170 0.000 0.000 0.245 93 I C 2.627 178.760 176.117 0.026 0.000 1.102 93 I CA 1.741 63.031 61.300 -0.018 0.000 1.385 93 I CB -0.429 37.554 38.000 -0.027 0.000 1.064 93 I HN 0.481 nan 8.210 nan 0.000 0.414 94 S N 0.099 115.821 115.700 0.036 0.000 2.447 94 S HA -0.207 4.263 4.470 0.000 0.000 0.233 94 S C 1.796 176.430 174.600 0.057 0.000 1.006 94 S CA 1.311 59.539 58.200 0.047 0.000 0.957 94 S CB -0.209 63.021 63.200 0.050 0.000 0.773 94 S HN 0.541 nan 8.310 nan 0.000 0.507 95 E N 1.317 121.557 120.200 0.068 0.000 2.102 95 E HA 0.149 4.499 4.350 0.000 0.000 0.190 95 E C 1.754 178.409 176.600 0.092 0.000 0.971 95 E CA 0.703 57.150 56.400 0.077 0.000 0.821 95 E CB -0.263 29.492 29.700 0.093 0.000 0.777 95 E HN 0.587 nan 8.360 nan 0.000 0.460 96 L N 0.104 121.395 121.223 0.112 0.000 2.529 96 L HA 0.269 4.609 4.340 0.000 0.000 0.223 96 L C 0.043 177.065 176.870 0.253 0.000 1.113 96 L CA -0.418 54.529 54.840 0.179 0.000 0.861 96 L CB 0.574 42.752 42.059 0.199 0.000 1.012 96 L HN 0.164 nan 8.230 nan 0.000 0.461 97 C N 0.159 119.567 119.300 0.179 0.000 2.411 97 C HA 0.467 4.927 4.460 0.000 0.000 0.330 97 C C 1.052 176.112 174.990 0.117 0.000 1.224 97 C CA -1.059 58.083 59.018 0.207 0.000 1.770 97 C CB 1.418 29.248 27.740 0.149 0.000 2.297 97 C HN 0.379 nan 8.230 nan 0.000 0.507 98 T N 0.303 114.917 114.554 0.100 0.000 2.856 98 T HA 0.139 4.489 4.350 0.000 0.000 0.306 98 T C 0.838 175.568 174.700 0.051 0.000 1.062 98 T CA -0.340 61.792 62.100 0.054 0.000 1.083 98 T CB 0.526 69.415 68.868 0.034 0.000 0.984 98 T HN 0.708 nan 8.240 nan 0.000 0.542 99 K N 0.741 121.162 120.400 0.035 0.000 2.442 99 K HA -0.091 4.229 4.320 0.000 0.000 0.198 99 K C 1.535 178.152 176.600 0.029 0.000 1.044 99 K CA 1.203 57.508 56.287 0.030 0.000 0.948 99 K CB -0.089 32.424 32.500 0.021 0.000 0.762 99 K HN 0.751 nan 8.250 nan 0.000 0.472 100 D N 0.197 120.616 120.400 0.032 0.000 2.354 100 D HA -0.037 4.604 4.640 0.000 0.000 0.209 100 D C 0.538 176.861 176.300 0.038 0.000 1.015 100 D CA -0.054 53.964 54.000 0.030 0.000 0.867 100 D CB -0.084 40.731 40.800 0.024 0.000 0.933 100 D HN -0.193 nan 8.370 nan 0.000 0.520 101 V N 1.807 121.753 119.914 0.053 0.000 2.720 101 V HA -0.057 4.063 4.120 0.000 0.000 0.307 101 V C 0.954 177.075 176.094 0.044 0.000 1.071 101 V CA 0.112 62.450 62.300 0.065 0.000 1.199 101 V CB 0.667 32.547 31.823 0.095 0.000 0.900 101 V HN 0.100 nan 8.190 nan 0.000 0.494 102 I N 4.844 125.438 120.570 0.040 0.000 2.342 102 I HA 0.273 4.443 4.170 0.000 0.000 0.291 102 I C -0.223 175.905 176.117 0.019 0.000 1.010 102 I CA -0.283 61.033 61.300 0.027 0.000 1.308 102 I CB 1.508 39.523 38.000 0.024 0.000 1.400 102 I HN 0.282 nan 8.210 nan 0.000 0.488 103 V N 7.679 127.601 119.914 0.013 0.000 2.347 103 V HA 0.257 4.377 4.120 0.000 0.000 0.280 103 V C 0.030 176.127 176.094 0.005 0.000 1.021 103 V CA -0.631 61.672 62.300 0.005 0.000 0.847 103 V CB 1.573 33.398 31.823 0.003 0.000 0.990 103 V HN 0.375 nan 8.190 nan 0.000 0.444 104 V N 7.184 127.098 119.914 0.001 0.000 2.333 104 V HA 0.433 4.553 4.120 0.000 0.000 0.274 104 V C -0.040 176.053 176.094 -0.001 0.000 1.028 104 V CA -0.351 61.950 62.300 0.001 0.000 0.851 104 V CB 1.250 33.074 31.823 0.001 0.000 1.000 104 V HN 0.624 nan 8.190 nan 0.000 0.456 105 L N 4.664 125.889 121.223 0.002 0.000 2.309 105 L HA 0.816 5.156 4.340 0.000 0.000 0.282 105 L C 0.213 177.085 176.870 0.003 0.000 1.036 105 L CA 0.069 54.912 54.840 0.004 0.000 0.806 105 L CB 1.876 43.941 42.059 0.010 0.000 1.220 105 L HN 0.697 nan 8.230 nan 0.000 0.429 106 T N 0.614 115.168 114.554 -0.000 0.000 2.665 106 T HA 0.487 4.837 4.350 0.000 0.000 0.303 106 T C -1.353 173.344 174.700 -0.006 0.000 1.334 106 T CA -0.535 61.564 62.100 -0.003 0.000 1.011 106 T CB 1.751 70.614 68.868 -0.008 0.000 1.573 106 T HN 0.859 nan 8.240 nan 0.000 0.492 107 N N -0.094 118.600 118.700 -0.010 0.000 3.566 107 N HA 0.417 5.158 4.740 0.000 0.000 0.354 107 N C -0.081 175.413 175.510 -0.027 0.000 1.632 107 N CA -0.753 52.286 53.050 -0.017 0.000 0.690 107 N CB -0.128 38.358 38.487 -0.002 0.000 2.273 107 N HN 0.493 nan 8.380 nan 0.000 0.643 108 L N -0.678 120.528 121.223 -0.029 0.000 2.741 108 L HA 0.360 4.701 4.340 0.000 0.000 0.237 108 L C 0.388 177.247 176.870 -0.019 0.000 1.178 108 L CA 0.315 55.136 54.840 -0.030 0.000 0.973 108 L CB -0.238 41.797 42.059 -0.040 0.000 1.255 108 L HN 0.470 nan 8.230 nan 0.000 0.498 109 Q N -0.270 119.522 119.800 -0.013 0.000 2.084 109 Q HA 0.235 4.575 4.340 0.000 0.000 0.230 109 Q C 1.006 177.002 176.000 -0.006 0.000 0.806 109 Q CA 0.292 56.091 55.803 -0.008 0.000 1.083 109 Q CB 1.533 30.268 28.738 -0.004 0.000 1.208 109 Q HN 0.441 nan 8.270 nan 0.000 0.462 110 G N 1.131 109.926 108.800 -0.007 0.000 2.159 110 G HA2 -0.287 3.673 3.960 0.000 0.000 0.256 110 G HA3 -0.287 3.673 3.960 0.000 0.000 0.256 110 G C -0.009 174.889 174.900 -0.002 0.000 0.977 110 G CA -0.064 45.033 45.100 -0.005 0.000 0.652 110 G HN 0.270 nan 8.290 nan 0.000 0.531 111 Q N -0.187 119.613 119.800 -0.001 0.000 2.288 111 Q HA 0.726 5.066 4.340 0.000 0.000 0.258 111 Q C 0.443 176.444 176.000 0.002 0.000 0.957 111 Q CA 0.322 56.126 55.803 0.002 0.000 0.919 111 Q CB 1.088 29.829 28.738 0.005 0.000 1.185 111 Q HN 0.523 nan 8.270 nan 0.000 0.408 112 I N 2.021 122.593 120.570 0.003 0.000 2.545 112 I HA 0.477 4.647 4.170 0.000 0.000 0.292 112 I C -0.547 175.573 176.117 0.005 0.000 1.040 112 I CA -0.885 60.416 61.300 0.003 0.000 1.068 112 I CB 2.077 40.078 38.000 0.001 0.000 1.251 112 I HN 0.361 nan 8.210 nan 0.000 0.424 113 K N 5.274 125.677 120.400 0.006 0.000 2.468 113 K HA 0.502 4.822 4.320 0.000 0.000 0.252 113 K C -1.453 175.152 176.600 0.007 0.000 0.932 113 K CA -0.536 55.755 56.287 0.007 0.000 0.794 113 K CB 2.517 35.023 32.500 0.009 0.000 1.241 113 K HN 0.677 nan 8.250 nan 0.000 0.428 114 E N 4.982 125.186 120.200 0.008 0.000 2.256 114 E HA 0.527 4.877 4.350 0.000 0.000 0.267 114 E C -1.245 175.361 176.600 0.010 0.000 0.892 114 E CA -0.812 55.593 56.400 0.008 0.000 0.775 114 E CB 1.371 31.076 29.700 0.008 0.000 1.207 114 E HN 0.628 nan 8.360 nan 0.000 0.420 115 M N 0.562 120.169 119.600 0.011 0.000 2.562 115 M HA 0.349 4.829 4.480 0.000 0.000 0.281 115 M C -0.721 175.588 176.300 0.014 0.000 1.195 115 M CA -0.981 54.327 55.300 0.012 0.000 0.888 115 M CB 1.498 34.105 32.600 0.012 0.000 1.731 115 M HN 0.459 nan 8.290 nan 0.000 0.493 116 T N -0.868 113.695 114.554 0.016 0.000 2.828 116 T HA 0.400 4.750 4.350 0.000 0.000 0.290 116 T C 1.080 175.792 174.700 0.020 0.000 1.019 116 T CA -0.632 61.480 62.100 0.019 0.000 1.031 116 T CB 1.325 70.204 68.868 0.019 0.000 1.001 116 T HN 0.522 nan 8.240 nan 0.000 0.531 117 V N 1.126 121.055 119.914 0.025 0.000 2.469 117 V HA -0.122 3.998 4.120 0.000 0.000 0.251 117 V C 2.802 178.911 176.094 0.025 0.000 1.064 117 V CA 2.395 64.710 62.300 0.026 0.000 1.066 117 V CB -1.137 30.707 31.823 0.035 0.000 0.667 117 V HN 1.028 nan 8.190 nan 0.000 0.461 118 E N 1.190 121.404 120.200 0.023 0.000 2.015 118 E HA -0.227 4.123 4.350 0.000 0.000 0.191 118 E C 2.070 178.682 176.600 0.021 0.000 0.991 118 E CA 1.868 58.281 56.400 0.022 0.000 0.802 118 E CB -0.403 29.308 29.700 0.019 0.000 0.759 118 E HN 0.691 nan 8.360 nan 0.000 0.447 119 E N -0.066 120.145 120.200 0.018 0.000 2.267 119 E HA -0.181 4.169 4.350 0.000 0.000 0.197 119 E C 1.988 178.599 176.600 0.018 0.000 0.998 119 E CA 0.785 57.195 56.400 0.017 0.000 0.830 119 E CB -0.197 29.512 29.700 0.015 0.000 0.751 119 E HN 0.209 nan 8.360 nan 0.000 0.491 120 L N 0.231 121.466 121.223 0.019 0.000 2.156 120 L HA 0.014 4.354 4.340 0.000 0.000 0.208 120 L C 0.665 177.548 176.870 0.021 0.000 1.095 120 L CA 1.269 56.120 54.840 0.018 0.000 0.770 120 L CB 0.290 42.359 42.059 0.017 0.000 0.914 120 L HN 0.095 nan 8.230 nan 0.000 0.439 121 L N 0.349 121.587 121.223 0.025 0.000 2.457 121 L HA 0.492 4.832 4.340 0.000 0.000 0.259 121 L C -2.600 174.290 176.870 0.033 0.000 1.377 121 L CA -1.546 53.312 54.840 0.030 0.000 0.887 121 L CB 0.642 42.723 42.059 0.036 0.000 1.085 121 L HN -0.130 nan 8.230 nan 0.000 0.509 122 P HA 0.353 nan 4.420 nan 0.000 0.267 122 P C 0.709 178.029 177.300 0.033 0.000 1.205 122 P CA 0.866 63.982 63.100 0.027 0.000 0.765 122 P CB 0.786 32.499 31.700 0.022 0.000 0.828 123 G N 2.362 111.180 108.800 0.030 0.000 2.221 123 G HA2 -0.152 3.808 3.960 0.000 0.000 0.265 123 G HA3 -0.152 3.808 3.960 0.000 0.000 0.265 123 G C 0.487 175.418 174.900 0.052 0.000 1.041 123 G CA -0.108 45.012 45.100 0.034 0.000 0.807 123 G HN 0.820 nan 8.290 nan 0.000 0.502 124 A N -0.555 122.298 122.820 0.056 0.000 2.555 124 A HA 0.484 4.804 4.320 0.000 0.000 0.233 124 A C 0.433 178.085 177.584 0.112 0.000 1.060 124 A CA 0.261 52.352 52.037 0.090 0.000 0.759 124 A CB 0.228 19.273 19.000 0.076 0.000 0.995 124 A HN 1.483 nan 8.150 nan 0.000 0.506 125 F N 2.607 122.566 119.950 0.015 0.000 2.518 125 F HA 0.421 4.948 4.527 0.000 0.000 0.359 125 F C 0.840 176.652 175.800 0.019 0.000 1.118 125 F CA 1.196 59.206 58.000 0.017 0.000 1.287 125 F CB 0.606 39.615 39.000 0.015 0.000 1.132 125 F HN 0.760 nan 8.300 nan 0.000 0.587 126 S N 1.795 117.175 115.700 -0.534 0.000 2.671 126 S HA 0.306 4.777 4.470 0.000 0.000 0.277 126 S C 0.464 174.831 174.600 -0.388 0.000 1.165 126 S CA -0.232 57.793 58.200 -0.291 0.000 0.822 126 S CB 0.957 64.073 63.200 -0.139 0.000 1.150 126 S HN 0.784 nan 8.310 nan 0.000 0.479 127 S N 0.336 115.938 115.700 -0.164 0.000 2.420 127 S HA -0.190 4.280 4.470 0.000 0.000 0.237 127 S C 1.288 175.805 174.600 -0.138 0.000 1.023 127 S CA 1.696 59.827 58.200 -0.114 0.000 0.991 127 S CB -0.860 62.313 63.200 -0.044 0.000 0.792 127 S HN 0.725 nan 8.310 nan 0.000 0.488 128 E N 1.857 121.967 120.200 -0.151 0.000 2.085 128 E HA -0.096 4.254 4.350 0.000 0.000 0.194 128 E C 1.758 178.277 176.600 -0.135 0.000 0.994 128 E CA 1.379 57.704 56.400 -0.124 0.000 0.801 128 E CB -0.433 29.204 29.700 -0.106 0.000 0.743 128 E HN 0.546 nan 8.360 nan 0.000 0.453 129 D N 0.071 120.319 120.400 -0.254 0.000 2.182 129 D HA -0.138 4.502 4.640 0.000 0.000 0.201 129 D C 1.413 177.647 176.300 -0.109 0.000 0.986 129 D CA 0.731 54.581 54.000 -0.249 0.000 0.847 129 D CB -0.076 40.374 40.800 -0.584 0.000 0.942 129 D HN 0.238 nan 8.370 nan 0.000 0.467 130 L N 0.074 121.235 121.223 -0.104 0.000 2.749 130 L HA -0.013 4.327 4.340 0.000 0.000 0.245 130 L C 0.401 177.338 176.870 0.111 0.000 1.156 130 L CA -0.027 54.831 54.840 0.030 0.000 0.890 130 L CB -1.017 41.063 42.059 0.036 0.000 1.036 130 L HN 0.176 nan 8.230 nan 0.000 0.441 131 H N 0.000 119.041 119.070 -0.048 0.000 2.539 131 H HA 0.000 4.556 4.556 0.000 0.000 0.296 131 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 131 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496