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 3f4a_1_B DATA FIRST_RESID 5 DATA SEQUENCE SITNVKYLDP TELHRWXQEG HTTTLREPFQ VVDVRGSDYX GGHIKDGWHY DATA SEQUENCE AYSRLKQDPE YLRELKHRLL EKQADGRGAL NVIFHCXLSQ QRGPSAAXLL DATA SEQUENCE LRSLDTAELS RCRLWVLRGG FSRWQSVYGD DESVTAGYLP DLWR 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.006 0.000 1.055 5 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 6 I N -0.590 119.974 120.570 -0.010 0.000 3.205 6 I HA 0.814 4.984 4.170 0.000 0.000 0.310 6 I C 0.480 176.583 176.117 -0.024 0.000 1.089 6 I CA -0.941 60.352 61.300 -0.012 0.000 1.023 6 I CB 1.135 39.128 38.000 -0.011 0.000 1.269 6 I HN 0.701 nan 8.210 nan 0.000 0.512 7 T N -1.443 113.092 114.554 -0.032 0.000 2.882 7 T HA 0.311 4.662 4.350 0.000 0.000 0.287 7 T C 0.240 174.890 174.700 -0.084 0.000 1.014 7 T CA -0.473 61.597 62.100 -0.049 0.000 1.049 7 T CB 0.934 69.777 68.868 -0.042 0.000 1.001 7 T HN 0.725 nan 8.240 nan 0.000 0.525 8 N N -0.240 118.405 118.700 -0.091 0.000 2.325 8 N HA 0.257 4.997 4.740 0.000 0.000 0.182 8 N C -0.624 174.786 175.510 -0.168 0.000 1.088 8 N CA -0.114 52.866 53.050 -0.116 0.000 0.879 8 N CB 0.519 38.958 38.487 -0.080 0.000 0.983 8 N HN 0.332 nan 8.380 nan 0.000 0.471 9 V N 1.107 120.924 119.914 -0.162 0.000 2.638 9 V HA 0.410 4.530 4.120 0.000 0.000 0.306 9 V C -0.570 175.412 176.094 -0.186 0.000 1.052 9 V CA -0.772 61.409 62.300 -0.197 0.000 0.885 9 V CB 2.174 33.909 31.823 -0.146 0.000 0.999 9 V HN -0.006 nan 8.190 nan 0.000 0.424 10 K N 2.280 122.538 120.400 -0.237 0.000 2.509 10 K HA 0.620 4.940 4.320 0.000 0.000 0.266 10 K C -1.678 174.976 176.600 0.089 0.000 0.987 10 K CA -0.962 55.286 56.287 -0.064 0.000 0.868 10 K CB 2.595 35.036 32.500 -0.099 0.000 1.421 10 K HN 0.498 nan 8.250 nan 0.000 0.444 11 Y N 0.917 121.351 120.300 0.222 0.000 2.336 11 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 11 Y C -0.087 176.046 175.900 0.387 0.000 1.211 11 Y CA -0.251 58.012 58.100 0.270 0.000 1.346 11 Y CB 0.712 39.264 38.460 0.153 0.000 1.271 11 Y HN 0.277 nan 8.280 nan 0.000 0.538 12 L N 3.783 125.246 121.223 0.402 0.000 2.362 12 L HA 0.376 4.716 4.340 0.000 0.000 0.275 12 L C -0.666 176.197 176.870 -0.013 0.000 0.998 12 L CA -0.646 54.217 54.840 0.037 0.000 0.820 12 L CB 1.292 43.150 42.059 -0.336 0.000 1.270 12 L HN 0.568 nan 8.230 nan 0.000 0.415 13 D N 5.921 126.266 120.400 -0.093 0.000 2.389 13 D HA 0.144 4.784 4.640 0.000 0.000 0.247 13 D C -1.781 174.454 176.300 -0.109 0.000 1.128 13 D CA -1.391 52.567 54.000 -0.070 0.000 0.884 13 D CB 1.983 42.731 40.800 -0.086 0.000 1.194 13 D HN 0.425 nan 8.370 nan 0.000 0.441 14 P HA -0.121 nan 4.420 nan 0.000 0.219 14 P C 1.197 178.565 177.300 0.115 0.000 1.146 14 P CA 0.969 64.159 63.100 0.151 0.000 0.808 14 P CB 0.214 32.052 31.700 0.230 0.000 0.779 15 T N 0.290 114.842 114.554 -0.003 0.000 2.788 15 T HA -0.128 4.222 4.350 0.000 0.000 0.268 15 T C 1.750 176.386 174.700 -0.106 0.000 1.044 15 T CA 1.359 63.451 62.100 -0.014 0.000 1.139 15 T CB -0.391 68.439 68.868 -0.062 0.000 0.867 15 T HN 0.362 nan 8.240 nan 0.000 0.454 16 E N 0.396 120.438 120.200 -0.264 0.000 2.072 16 E HA -0.037 4.313 4.350 0.000 0.000 0.190 16 E C 2.156 178.214 176.600 -0.903 0.000 0.982 16 E CA 0.604 56.690 56.400 -0.524 0.000 0.803 16 E CB -0.207 29.096 29.700 -0.662 0.000 0.755 16 E HN 0.225 nan 8.360 nan 0.000 0.453 17 L N 1.339 122.095 121.223 -0.779 0.000 2.046 17 L HA -0.209 4.131 4.340 0.000 0.000 0.208 17 L C 2.361 179.025 176.870 -0.343 0.000 1.077 17 L CA 1.929 56.324 54.840 -0.743 0.000 0.747 17 L CB -0.695 41.124 42.059 -0.399 0.000 0.896 17 L HN 0.237 nan 8.230 nan 0.000 0.432 18 H N -0.004 118.933 119.070 -0.222 0.000 2.353 18 H HA -0.212 4.344 4.556 0.000 0.000 0.300 18 H C 2.391 177.582 175.328 -0.229 0.000 1.090 18 H CA 2.007 57.889 56.048 -0.277 0.000 1.327 18 H CB 0.115 29.440 29.762 -0.728 0.000 1.383 18 H HN 0.379 nan 8.280 nan 0.000 0.508 19 R N -0.481 119.937 120.500 -0.138 0.000 2.081 19 R HA -0.122 4.219 4.340 0.000 0.000 0.235 19 R C 0.628 176.903 176.300 -0.042 0.000 1.131 19 R CA 0.904 56.952 56.100 -0.086 0.000 0.960 19 R CB -0.093 30.202 30.300 -0.010 0.000 0.856 19 R HN 0.132 nan 8.270 nan 0.000 0.436 23 E N 0.590 120.695 120.200 -0.159 0.000 2.285 23 E HA 0.024 4.374 4.350 0.000 0.000 0.194 23 E C 1.049 177.403 176.600 -0.410 0.000 0.997 23 E CA 1.273 57.504 56.400 -0.283 0.000 0.845 23 E CB 0.413 29.886 29.700 -0.378 0.000 0.782 23 E HN 0.564 nan 8.360 nan 0.000 0.491 24 G N 2.088 110.766 108.800 -0.203 0.000 2.132 24 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 24 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 24 G C -0.036 174.888 174.900 0.040 0.000 0.989 24 G CA 0.724 45.803 45.100 -0.033 0.000 0.676 24 G HN 0.570 nan 8.290 nan 0.000 0.522 25 H N -2.998 116.202 119.070 0.217 0.000 2.969 25 H HA 0.643 5.199 4.556 0.000 0.000 0.304 25 H C 0.065 175.255 175.328 -0.230 0.000 1.400 25 H CA -0.276 55.811 56.048 0.064 0.000 1.182 25 H CB -0.139 29.600 29.762 -0.039 0.000 1.865 25 H HN 0.672 nan 8.280 nan 0.000 0.512 26 T N -1.594 112.688 114.554 -0.453 0.000 2.795 26 T HA 0.113 4.463 4.350 0.000 0.000 0.314 26 T C 0.694 175.161 174.700 -0.388 0.000 1.069 26 T CA 0.463 61.814 62.100 -1.248 0.000 1.071 26 T CB 0.853 68.933 68.868 -1.314 0.000 0.988 26 T HN 0.699 nan 8.240 nan 0.000 0.543 27 T N 0.917 115.352 114.554 -0.200 0.000 2.809 27 T HA -0.042 4.308 4.350 0.000 0.000 0.260 27 T C 2.383 177.114 174.700 0.052 0.000 1.039 27 T CA 1.665 63.814 62.100 0.081 0.000 1.141 27 T CB -0.732 68.264 68.868 0.212 0.000 0.869 27 T HN 0.967 nan 8.240 nan 0.000 0.437 28 T N 0.700 115.277 114.554 0.039 0.000 2.809 28 T HA 0.144 4.494 4.350 0.000 0.000 0.260 28 T C 1.702 176.402 174.700 0.001 0.000 1.039 28 T CA 0.626 62.749 62.100 0.039 0.000 1.141 28 T CB -0.434 68.477 68.868 0.071 0.000 0.869 28 T HN 0.284 nan 8.240 nan 0.000 0.437 29 L N -0.014 121.192 121.223 -0.029 0.000 2.693 29 L HA 0.473 4.814 4.340 0.000 0.000 0.235 29 L C 0.562 177.379 176.870 -0.090 0.000 1.127 29 L CA -0.439 54.374 54.840 -0.045 0.000 0.914 29 L CB -0.118 41.926 42.059 -0.025 0.000 1.193 29 L HN 0.200 nan 8.230 nan 0.000 0.502 30 R N 0.980 121.412 120.500 -0.114 0.000 3.416 30 R HA -0.176 4.164 4.340 0.000 0.000 0.263 30 R C -0.203 176.019 176.300 -0.130 0.000 1.053 30 R CA 0.497 56.485 56.100 -0.186 0.000 0.705 30 R CB -1.831 28.251 30.300 -0.364 0.000 1.124 30 R HN 0.477 nan 8.270 nan 0.000 0.444 31 E N 0.801 120.929 120.200 -0.120 0.000 2.283 31 E HA 0.322 4.672 4.350 0.000 0.000 0.267 31 E C -2.001 174.568 176.600 -0.052 0.000 1.045 31 E CA -2.050 54.297 56.400 -0.089 0.000 0.884 31 E CB 1.021 30.670 29.700 -0.086 0.000 1.106 31 E HN -0.014 nan 8.360 nan 0.000 0.408 32 P HA 0.176 nan 4.420 nan 0.000 0.276 32 P C -1.042 176.254 177.300 -0.005 0.000 1.261 32 P CA -0.167 62.897 63.100 -0.061 0.000 0.800 32 P CB 0.435 32.069 31.700 -0.111 0.000 1.066 33 F N -2.573 117.315 119.950 -0.104 0.000 2.626 33 F HA 0.801 5.329 4.527 0.000 0.000 0.311 33 F C -1.189 174.531 175.800 -0.134 0.000 1.088 33 F CA -1.270 56.688 58.000 -0.070 0.000 0.949 33 F CB 1.661 40.683 39.000 0.037 0.000 1.322 33 F HN 0.190 nan 8.300 nan 0.000 0.461 34 Q N 1.872 121.645 119.800 -0.045 0.000 2.268 34 Q HA 0.565 4.906 4.340 0.000 0.000 0.266 34 Q C -2.169 173.672 176.000 -0.264 0.000 1.006 34 Q CA -0.631 54.947 55.803 -0.374 0.000 0.824 34 Q CB 2.296 30.581 28.738 -0.755 0.000 1.306 34 Q HN 0.799 nan 8.270 nan 0.000 0.424 35 V N 3.915 123.703 119.914 -0.211 0.000 2.583 35 V HA 0.523 4.644 4.120 0.000 0.000 0.287 35 V C -0.370 175.580 176.094 -0.239 0.000 1.051 35 V CA -0.427 61.794 62.300 -0.133 0.000 1.010 35 V CB 1.499 33.319 31.823 -0.005 0.000 0.988 35 V HN 0.642 nan 8.190 nan 0.000 0.478 36 V N 3.888 123.664 119.914 -0.229 0.000 2.409 36 V HA 0.330 4.450 4.120 0.000 0.000 0.290 36 V C -0.373 175.668 176.094 -0.089 0.000 1.017 36 V CA -0.682 61.527 62.300 -0.152 0.000 0.841 36 V CB 1.657 33.234 31.823 -0.410 0.000 1.003 36 V HN 0.867 nan 8.190 nan 0.000 0.426 37 D N 3.799 124.193 120.400 -0.009 0.000 2.316 37 D HA 0.246 4.886 4.640 0.000 0.000 0.245 37 D C 0.666 177.052 176.300 0.143 0.000 1.171 37 D CA -0.105 53.791 54.000 -0.174 0.000 0.856 37 D CB 2.103 42.939 40.800 0.060 0.000 1.090 37 D HN 0.473 nan 8.370 nan 0.000 0.476 38 V N 1.959 121.944 119.914 0.117 0.000 3.376 38 V HA 0.367 4.487 4.120 0.000 0.000 0.313 38 V C 0.805 177.070 176.094 0.285 0.000 1.393 38 V CA -0.547 61.916 62.300 0.272 0.000 1.125 38 V CB -0.549 31.467 31.823 0.321 0.000 1.037 38 V HN 0.273 nan 8.190 nan 0.000 0.440 39 R N 0.638 121.307 120.500 0.282 0.000 2.679 39 R HA 0.447 4.788 4.340 0.000 0.000 0.268 39 R C 1.230 177.738 176.300 0.347 0.000 1.044 39 R CA 0.748 57.031 56.100 0.305 0.000 1.105 39 R CB 1.023 31.517 30.300 0.323 0.000 0.989 39 R HN 0.495 nan 8.270 nan 0.000 0.447 40 G N -0.055 108.901 108.800 0.260 0.000 2.495 40 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 40 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 40 G C 1.123 176.137 174.900 0.190 0.000 1.875 40 G CA 0.351 45.575 45.100 0.205 0.000 0.757 40 G HN 0.594 nan 8.290 nan 0.000 0.682 41 S N 1.540 117.324 115.700 0.139 0.000 2.399 41 S HA -0.148 4.322 4.470 0.000 0.000 0.231 41 S C 1.435 176.105 174.600 0.116 0.000 1.022 41 S CA 2.075 60.340 58.200 0.109 0.000 0.983 41 S CB -0.359 62.887 63.200 0.076 0.000 0.803 41 S HN 0.459 nan 8.310 nan 0.000 0.480 42 D N -0.460 120.020 120.400 0.135 0.000 2.395 42 D HA 0.135 4.776 4.640 0.000 0.000 0.226 42 D C 0.161 176.549 176.300 0.148 0.000 1.146 42 D CA -0.708 53.357 54.000 0.108 0.000 0.830 42 D CB -0.866 39.991 40.800 0.094 0.000 0.958 42 D HN 0.554 nan 8.370 nan 0.000 0.501 46 G N -0.095 108.799 108.800 0.157 0.000 2.316 46 G HA2 0.619 4.580 3.960 0.000 0.000 0.468 46 G HA3 0.619 4.580 3.960 0.000 0.000 0.468 46 G C -0.995 173.624 174.900 -0.468 0.000 1.523 46 G CA 0.178 45.358 45.100 0.132 0.000 0.972 46 G HN 1.608 nan 8.290 nan 0.000 0.667 47 H N -1.401 117.437 119.070 -0.386 0.000 2.960 47 H HA 0.740 5.296 4.556 0.000 0.000 0.323 47 H C -0.458 174.838 175.328 -0.054 0.000 1.326 47 H CA -1.342 54.315 56.048 -0.652 0.000 1.124 47 H CB 0.875 30.326 29.762 -0.517 0.000 1.853 47 H HN 0.584 nan 8.280 nan 0.000 0.536 48 I N 1.403 122.023 120.570 0.084 0.000 2.496 48 I HA 0.109 4.279 4.170 0.000 0.000 0.285 48 I C 0.392 176.587 176.117 0.131 0.000 1.080 48 I CA -0.537 60.764 61.300 0.002 0.000 1.404 48 I CB 0.845 38.640 38.000 -0.341 0.000 1.403 48 I HN 0.517 nan 8.210 nan 0.000 0.539 49 K N 5.718 126.194 120.400 0.127 0.000 2.489 49 K HA -0.061 4.260 4.320 0.000 0.000 0.278 49 K C 0.188 176.878 176.600 0.149 0.000 1.000 49 K CA 0.482 56.858 56.287 0.149 0.000 1.012 49 K CB 0.254 32.828 32.500 0.124 0.000 0.903 49 K HN 0.643 nan 8.250 nan 0.000 0.485 50 D N 1.049 121.557 120.400 0.181 0.000 2.946 50 D HA -0.146 4.494 4.640 0.000 0.000 0.202 50 D C 0.323 176.705 176.300 0.137 0.000 1.068 50 D CA 1.512 55.606 54.000 0.158 0.000 1.011 50 D CB -1.545 39.312 40.800 0.095 0.000 1.105 50 D HN 0.733 nan 8.370 nan 0.000 0.425 51 G N -0.904 107.989 108.800 0.155 0.000 2.667 51 G HA2 0.289 4.249 3.960 0.000 0.000 0.250 51 G HA3 0.289 4.249 3.960 0.000 0.000 0.250 51 G C -0.176 174.911 174.900 0.313 0.000 1.212 51 G CA -0.254 44.911 45.100 0.109 0.000 0.874 51 G HN 0.031 nan 8.290 nan 0.000 0.561 52 W N -0.920 120.444 121.300 0.108 0.000 2.551 52 W HA 0.406 5.066 4.660 0.000 0.000 0.330 52 W C -0.443 176.186 176.519 0.184 0.000 1.063 52 W CA -1.129 56.303 57.345 0.145 0.000 1.222 52 W CB 1.022 30.613 29.460 0.218 0.000 1.349 52 W HN 0.469 nan 8.180 nan 0.000 0.536 53 H N 2.325 121.490 119.070 0.157 0.000 2.623 53 H HA 0.334 4.890 4.556 0.000 0.000 0.299 53 H C -1.717 173.493 175.328 -0.197 0.000 1.052 53 H CA -0.909 55.092 56.048 -0.078 0.000 1.231 53 H CB -0.045 29.473 29.762 -0.406 0.000 1.389 53 H HN 0.309 nan 8.280 nan 0.000 0.469 54 Y N 3.618 123.886 120.300 -0.053 0.000 2.488 54 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 54 Y C 0.168 176.091 175.900 0.039 0.000 1.013 54 Y CA -0.874 57.170 58.100 -0.093 0.000 1.304 54 Y CB 1.039 39.406 38.460 -0.155 0.000 1.098 54 Y HN 0.849 nan 8.280 nan 0.000 0.498 55 A N 2.107 124.949 122.820 0.036 0.000 2.540 55 A HA -0.061 4.259 4.320 0.000 0.000 0.239 55 A C 0.854 178.577 177.584 0.232 0.000 1.061 55 A CA 0.009 52.126 52.037 0.133 0.000 0.758 55 A CB 0.070 19.084 19.000 0.023 0.000 0.991 55 A HN 0.921 nan 8.150 nan 0.000 0.502 56 Y N 3.231 123.618 120.300 0.145 0.000 2.224 56 Y HA -0.255 4.296 4.550 0.000 0.000 0.289 56 Y C 2.560 178.517 175.900 0.095 0.000 1.146 56 Y CA 2.566 60.737 58.100 0.119 0.000 1.182 56 Y CB -0.355 38.161 38.460 0.094 0.000 0.983 56 Y HN 0.762 nan 8.280 nan 0.000 0.524 57 S N 0.017 115.694 115.700 -0.038 0.000 2.370 57 S HA -0.293 4.177 4.470 0.000 0.000 0.226 57 S C 2.168 176.677 174.600 -0.152 0.000 1.033 57 S CA 1.465 59.585 58.200 -0.134 0.000 1.011 57 S CB -0.637 62.562 63.200 -0.002 0.000 0.852 57 S HN 0.573 nan 8.310 nan 0.000 0.457 58 R N 0.886 121.347 120.500 -0.066 0.000 2.075 58 R HA 0.252 4.592 4.340 0.000 0.000 0.226 58 R C 2.378 178.716 176.300 0.063 0.000 1.114 58 R CA 0.920 56.983 56.100 -0.062 0.000 0.972 58 R CB -0.505 29.672 30.300 -0.205 0.000 0.869 58 R HN 0.453 nan 8.270 nan 0.000 0.437 59 L N 0.759 122.069 121.223 0.146 0.000 2.079 59 L HA -0.206 4.134 4.340 0.000 0.000 0.210 59 L C 2.621 179.453 176.870 -0.064 0.000 1.081 59 L CA 1.588 56.499 54.840 0.118 0.000 0.752 59 L CB -0.393 41.725 42.059 0.098 0.000 0.896 59 L HN 0.256 nan 8.230 nan 0.000 0.433 60 K N -0.226 120.017 120.400 -0.262 0.000 2.062 60 K HA -0.168 4.152 4.320 0.000 0.000 0.205 60 K C 2.125 178.643 176.600 -0.137 0.000 1.051 60 K CA 1.181 57.304 56.287 -0.274 0.000 0.941 60 K CB 0.091 32.271 32.500 -0.533 0.000 0.719 60 K HN 0.342 nan 8.250 nan 0.000 0.440 61 Q N -0.145 119.583 119.800 -0.121 0.000 2.172 61 Q HA -0.098 4.243 4.340 0.000 0.000 0.200 61 Q C -0.105 175.865 176.000 -0.049 0.000 0.964 61 Q CA 0.828 56.583 55.803 -0.080 0.000 0.855 61 Q CB 0.303 28.989 28.738 -0.087 0.000 0.918 61 Q HN 0.112 nan 8.270 nan 0.000 0.444 62 D N -0.557 119.828 120.400 -0.025 0.000 2.446 62 D HA 0.120 4.760 4.640 0.000 0.000 0.251 62 D C -2.034 174.293 176.300 0.045 0.000 1.137 62 D CA -2.352 51.650 54.000 0.002 0.000 0.890 62 D CB 1.330 42.119 40.800 -0.018 0.000 1.071 62 D HN -0.143 nan 8.370 nan 0.000 0.528 63 P HA -0.169 nan 4.420 nan 0.000 0.217 63 P C 1.147 178.463 177.300 0.028 0.000 1.148 63 P CA 0.837 63.945 63.100 0.015 0.000 0.828 63 P CB 0.526 32.228 31.700 0.002 0.000 0.783 64 E N -1.531 118.698 120.200 0.048 0.000 2.150 64 E HA -0.212 4.138 4.350 0.000 0.000 0.193 64 E C 1.908 178.579 176.600 0.118 0.000 0.985 64 E CA 0.597 57.033 56.400 0.061 0.000 0.814 64 E CB -0.369 29.367 29.700 0.059 0.000 0.752 64 E HN 0.110 nan 8.360 nan 0.000 0.466 65 Y N 0.488 120.783 120.300 -0.007 0.000 2.220 65 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 65 Y C 1.978 177.896 175.900 0.030 0.000 1.129 65 Y CA 1.094 59.218 58.100 0.041 0.000 1.161 65 Y CB -0.337 38.147 38.460 0.040 0.000 0.997 65 Y HN 0.139 nan 8.280 nan 0.000 0.522 66 L N 0.574 121.823 121.223 0.043 0.000 2.046 66 L HA -0.177 4.163 4.340 0.000 0.000 0.208 66 L C 2.383 179.147 176.870 -0.176 0.000 1.077 66 L CA 1.739 56.528 54.840 -0.085 0.000 0.747 66 L CB -0.641 41.396 42.059 -0.037 0.000 0.896 66 L HN 0.062 nan 8.230 nan 0.000 0.432 67 R N -0.556 119.844 120.500 -0.167 0.000 2.105 67 R HA -0.213 4.128 4.340 0.000 0.000 0.239 67 R C 2.238 178.250 176.300 -0.479 0.000 1.135 67 R CA 1.654 57.541 56.100 -0.355 0.000 0.967 67 R CB -0.408 29.761 30.300 -0.219 0.000 0.861 67 R HN 0.578 nan 8.270 nan 0.000 0.442 68 E N 0.806 120.881 120.200 -0.208 0.000 2.038 68 E HA -0.229 4.122 4.350 0.000 0.000 0.195 68 E C 1.980 178.433 176.600 -0.245 0.000 1.000 68 E CA 1.113 57.437 56.400 -0.127 0.000 0.803 68 E CB -0.040 29.668 29.700 0.014 0.000 0.750 68 E HN 0.094 nan 8.360 nan 0.000 0.448 69 L N 1.886 122.838 121.223 -0.451 0.000 2.013 69 L HA -0.238 4.102 4.340 0.000 0.000 0.212 69 L C 2.404 179.120 176.870 -0.257 0.000 1.073 69 L CA 2.295 56.752 54.840 -0.639 0.000 0.753 69 L CB -0.649 40.918 42.059 -0.820 0.000 0.890 69 L HN 0.068 nan 8.230 nan 0.000 0.432 70 K N -1.923 118.337 120.400 -0.233 0.000 2.026 70 K HA -0.232 4.088 4.320 0.000 0.000 0.208 70 K C 2.167 178.758 176.600 -0.015 0.000 1.048 70 K CA 1.640 57.854 56.287 -0.122 0.000 0.929 70 K CB -0.251 32.145 32.500 -0.174 0.000 0.713 70 K HN 0.479 nan 8.250 nan 0.000 0.439 71 H N 0.430 119.481 119.070 -0.033 0.000 2.353 71 H HA -0.047 4.509 4.556 0.000 0.000 0.300 71 H C 2.236 177.557 175.328 -0.011 0.000 1.090 71 H CA 1.326 57.362 56.048 -0.019 0.000 1.327 71 H CB -0.166 29.581 29.762 -0.024 0.000 1.383 71 H HN 0.240 nan 8.280 nan 0.000 0.508 72 R N 0.107 120.647 120.500 0.067 0.000 2.081 72 R HA -0.059 4.281 4.340 0.000 0.000 0.235 72 R C 2.567 179.000 176.300 0.222 0.000 1.131 72 R CA 0.843 56.959 56.100 0.026 0.000 0.960 72 R CB -0.231 29.921 30.300 -0.246 0.000 0.856 72 R HN 0.216 nan 8.270 nan 0.000 0.436 73 L N 0.512 121.895 121.223 0.266 0.000 2.017 73 L HA -0.213 4.127 4.340 0.000 0.000 0.208 73 L C 2.321 179.273 176.870 0.137 0.000 1.073 73 L CA 1.282 56.262 54.840 0.233 0.000 0.745 73 L CB -0.382 41.748 42.059 0.117 0.000 0.894 73 L HN 0.223 nan 8.230 nan 0.000 0.432 74 L N -0.726 120.566 121.223 0.114 0.000 2.141 74 L HA -0.172 4.169 4.340 0.000 0.000 0.209 74 L C 2.510 179.424 176.870 0.073 0.000 1.094 74 L CA 1.100 55.991 54.840 0.086 0.000 0.763 74 L CB -0.500 41.614 42.059 0.092 0.000 0.908 74 L HN 0.305 nan 8.230 nan 0.000 0.437 75 E N 0.309 120.559 120.200 0.084 0.000 2.106 75 E HA -0.252 4.098 4.350 0.000 0.000 0.192 75 E C 2.057 178.699 176.600 0.069 0.000 0.984 75 E CA 0.942 57.378 56.400 0.060 0.000 0.806 75 E CB -0.025 29.703 29.700 0.047 0.000 0.750 75 E HN 0.383 nan 8.360 nan 0.000 0.458 76 K N 1.157 121.624 120.400 0.112 0.000 2.097 76 K HA -0.183 4.137 4.320 0.000 0.000 0.205 76 K C 2.369 178.996 176.600 0.045 0.000 1.050 76 K CA 1.023 57.370 56.287 0.101 0.000 0.938 76 K CB 0.108 32.710 32.500 0.170 0.000 0.718 76 K HN -0.060 nan 8.250 nan 0.000 0.442 77 Q N 0.680 120.506 119.800 0.042 0.000 2.124 77 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 77 Q C 1.773 177.782 176.000 0.015 0.000 0.977 77 Q CA 1.705 57.520 55.803 0.020 0.000 0.850 77 Q CB -0.174 28.579 28.738 0.026 0.000 0.901 77 Q HN 0.439 nan 8.270 nan 0.000 0.429 78 A N 0.668 123.501 122.820 0.021 0.000 2.070 78 A HA -0.134 4.186 4.320 0.000 0.000 0.220 78 A C 1.348 178.936 177.584 0.008 0.000 1.159 78 A CA 1.522 53.566 52.037 0.013 0.000 0.656 78 A CB -0.200 18.808 19.000 0.014 0.000 0.800 78 A HN 0.306 nan 8.150 nan 0.000 0.453 79 D N -0.741 119.665 120.400 0.011 0.000 2.340 79 D HA 0.256 4.897 4.640 0.000 0.000 0.220 79 D C 0.846 177.143 176.300 -0.005 0.000 1.039 79 D CA 0.954 54.958 54.000 0.006 0.000 0.866 79 D CB 0.385 41.194 40.800 0.015 0.000 0.913 79 D HN 0.431 nan 8.370 nan 0.000 0.523 80 G N -0.009 108.786 108.800 -0.009 0.000 3.022 80 G HA2 0.509 4.469 3.960 0.000 0.000 0.284 80 G HA3 0.509 4.469 3.960 0.000 0.000 0.284 80 G C -0.958 173.930 174.900 -0.019 0.000 1.375 80 G CA -0.973 44.115 45.100 -0.020 0.000 0.902 80 G HN 0.040 nan 8.290 nan 0.000 0.538 81 R N -0.279 120.205 120.500 -0.027 0.000 2.265 81 R HA 0.662 5.003 4.340 0.000 0.000 0.328 81 R C 0.360 176.643 176.300 -0.028 0.000 0.969 81 R CA 0.150 56.233 56.100 -0.028 0.000 0.832 81 R CB 0.891 31.168 30.300 -0.038 0.000 1.139 81 R HN 1.913 nan 8.270 nan 0.000 0.457 82 G N 1.790 110.579 108.800 -0.019 0.000 2.660 82 G HA2 -0.039 3.921 3.960 0.000 0.000 0.215 82 G HA3 -0.039 3.921 3.960 0.000 0.000 0.215 82 G C -0.610 174.288 174.900 -0.004 0.000 1.345 82 G CA -0.440 44.652 45.100 -0.013 0.000 0.877 82 G HN 0.956 nan 8.290 nan 0.000 0.549 83 A N -0.844 121.979 122.820 0.006 0.000 2.371 83 A HA 0.669 4.989 4.320 0.000 0.000 0.257 83 A C 0.296 177.896 177.584 0.026 0.000 1.089 83 A CA 0.424 52.473 52.037 0.020 0.000 0.794 83 A CB 1.113 20.132 19.000 0.032 0.000 1.029 83 A HN 2.120 nan 8.150 nan 0.000 0.488 84 L N 2.281 123.523 121.223 0.032 0.000 2.290 84 L HA 0.247 4.587 4.340 0.000 0.000 0.284 84 L C -0.210 176.717 176.870 0.095 0.000 1.078 84 L CA -0.019 54.841 54.840 0.034 0.000 0.815 84 L CB 0.416 42.480 42.059 0.008 0.000 1.162 84 L HN 0.654 nan 8.230 nan 0.000 0.435 85 N N 4.930 123.721 118.700 0.152 0.000 2.437 85 N HA 0.200 4.941 4.740 0.000 0.000 0.243 85 N C -1.158 174.550 175.510 0.329 0.000 1.041 85 N CA -0.280 52.979 53.050 0.347 0.000 0.940 85 N CB 1.434 40.136 38.487 0.359 0.000 1.133 85 N HN 0.370 nan 8.380 nan 0.000 0.506 86 V N 4.144 124.234 119.914 0.293 0.000 2.370 86 V HA 0.371 4.492 4.120 0.000 0.000 0.279 86 V C 0.302 176.485 176.094 0.147 0.000 1.029 86 V CA -0.625 61.710 62.300 0.057 0.000 0.870 86 V CB 0.840 32.625 31.823 -0.063 0.000 0.984 86 V HN 0.426 nan 8.190 nan 0.000 0.451 87 I N 5.860 126.442 120.570 0.020 0.000 2.371 87 I HA 0.409 4.579 4.170 0.000 0.000 0.282 87 I C -0.294 175.804 176.117 -0.031 0.000 1.031 87 I CA 0.119 61.494 61.300 0.124 0.000 1.180 87 I CB 0.617 38.677 38.000 0.099 0.000 1.336 87 I HN 0.349 nan 8.210 nan 0.000 0.467 88 F N 5.337 125.364 119.950 0.128 0.000 2.399 88 F HA 0.494 5.021 4.527 0.000 0.000 0.342 88 F C 0.620 176.501 175.800 0.135 0.000 1.106 88 F CA 0.083 58.129 58.000 0.078 0.000 1.196 88 F CB 0.663 39.687 39.000 0.039 0.000 1.163 88 F HN 0.572 nan 8.300 nan 0.000 0.547 89 H N -0.079 119.160 119.070 0.281 0.000 3.042 89 H HA 0.690 5.246 4.556 0.000 0.000 0.346 89 H C -1.166 174.308 175.328 0.243 0.000 1.294 89 H CA -1.762 54.423 56.048 0.230 0.000 1.141 89 H CB 0.926 30.799 29.762 0.185 0.000 1.872 89 H HN 0.803 nan 8.280 nan 0.000 0.541 93 S N 0.746 116.594 115.700 0.246 0.000 3.473 93 S HA -0.261 4.209 4.470 0.000 0.000 0.339 93 S C 1.144 175.906 174.600 0.269 0.000 1.148 93 S CA 1.615 59.978 58.200 0.272 0.000 0.969 93 S CB -0.810 62.608 63.200 0.364 0.000 0.936 93 S HN 0.624 nan 8.310 nan 0.000 0.530 94 Q N -0.720 119.186 119.800 0.177 0.000 2.349 94 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 94 Q C 2.152 178.205 176.000 0.087 0.000 0.920 94 Q CA 1.062 56.950 55.803 0.141 0.000 0.901 94 Q CB 0.125 28.920 28.738 0.094 0.000 1.021 94 Q HN 0.804 nan 8.270 nan 0.000 0.519 95 Q N -0.480 119.345 119.800 0.042 0.000 2.546 95 Q HA 0.113 4.453 4.340 0.000 0.000 0.203 95 Q C 1.719 177.621 176.000 -0.163 0.000 0.740 95 Q CA -0.216 55.566 55.803 -0.035 0.000 0.879 95 Q CB 0.234 28.962 28.738 -0.016 0.000 1.265 95 Q HN -0.027 nan 8.270 nan 0.000 0.585 96 R N 0.486 120.881 120.500 -0.174 0.000 2.075 96 R HA 0.002 4.343 4.340 0.000 0.000 0.232 96 R C 2.273 178.383 176.300 -0.317 0.000 1.126 96 R CA 1.414 57.272 56.100 -0.405 0.000 0.963 96 R CB -0.403 29.810 30.300 -0.146 0.000 0.858 96 R HN 0.485 nan 8.270 nan 0.000 0.435 97 G N 1.713 110.466 108.800 -0.079 0.000 2.433 97 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 97 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 97 G C -0.988 173.834 174.900 -0.130 0.000 1.186 97 G CA 0.423 45.525 45.100 0.003 0.000 0.779 97 G HN 0.263 nan 8.290 nan 0.000 0.543 98 P HA -0.017 nan 4.420 nan 0.000 0.216 98 P C 2.178 179.333 177.300 -0.242 0.000 1.153 98 P CA 1.544 64.537 63.100 -0.180 0.000 0.848 98 P CB -0.084 31.562 31.700 -0.089 0.000 0.787 99 S N -0.371 115.149 115.700 -0.302 0.000 2.399 99 S HA -0.105 4.365 4.470 0.000 0.000 0.231 99 S C 2.048 176.526 174.600 -0.203 0.000 1.022 99 S CA 1.297 59.320 58.200 -0.295 0.000 0.983 99 S CB -1.002 61.909 63.200 -0.482 0.000 0.803 99 S HN 0.155 nan 8.310 nan 0.000 0.480 100 A N 1.894 124.530 122.820 -0.305 0.000 1.898 100 A HA 0.381 4.701 4.320 0.000 0.000 0.216 100 A C 1.498 178.679 177.584 -0.672 0.000 1.181 100 A CA 1.025 52.952 52.037 -0.184 0.000 0.620 100 A CB -1.026 17.947 19.000 -0.045 0.000 0.819 100 A HN 0.542 nan 8.150 nan 0.000 0.442 104 L N 0.322 121.494 121.223 -0.085 0.000 2.027 104 L HA -0.015 4.325 4.340 0.000 0.000 0.206 104 L C 2.255 179.114 176.870 -0.018 0.000 1.074 104 L CA 2.337 57.164 54.840 -0.022 0.000 0.745 104 L CB -0.618 41.490 42.059 0.083 0.000 0.898 104 L HN 0.425 nan 8.230 nan 0.000 0.433 105 L N 0.007 121.203 121.223 -0.046 0.000 2.013 105 L HA -0.244 4.096 4.340 0.000 0.000 0.212 105 L C 2.621 179.477 176.870 -0.023 0.000 1.073 105 L CA 1.882 56.703 54.840 -0.032 0.000 0.753 105 L CB -0.650 41.376 42.059 -0.056 0.000 0.890 105 L HN 0.267 nan 8.230 nan 0.000 0.432 106 R N -0.824 119.659 120.500 -0.028 0.000 2.189 106 R HA -0.063 4.277 4.340 0.000 0.000 0.223 106 R C 2.196 178.489 176.300 -0.012 0.000 1.092 106 R CA 1.153 57.243 56.100 -0.018 0.000 0.989 106 R CB -0.323 29.966 30.300 -0.017 0.000 0.876 106 R HN 0.682 nan 8.270 nan 0.000 0.457 107 S N -0.345 115.347 115.700 -0.014 0.000 2.548 107 S HA 0.128 4.598 4.470 0.000 0.000 0.215 107 S C 0.684 175.283 174.600 -0.002 0.000 0.976 107 S CA -0.266 57.926 58.200 -0.013 0.000 0.908 107 S CB 0.194 63.376 63.200 -0.030 0.000 0.781 107 S HN 0.056 nan 8.310 nan 0.000 0.519 108 L N 3.635 124.859 121.223 0.003 0.000 2.290 108 L HA 0.404 4.744 4.340 0.000 0.000 0.284 108 L C 0.208 177.085 176.870 0.011 0.000 1.078 108 L CA -0.829 54.019 54.840 0.013 0.000 0.815 108 L CB 0.667 42.735 42.059 0.015 0.000 1.162 108 L HN 0.322 nan 8.230 nan 0.000 0.435 109 D N 1.019 121.429 120.400 0.017 0.000 2.414 109 D HA 0.067 4.707 4.640 0.000 0.000 0.251 109 D C 1.000 177.306 176.300 0.010 0.000 1.252 109 D CA -0.465 53.544 54.000 0.013 0.000 0.999 109 D CB 0.467 41.277 40.800 0.017 0.000 1.093 109 D HN 0.443 nan 8.370 nan 0.000 0.515 110 T N -0.235 114.323 114.554 0.007 0.000 2.635 110 T HA -0.152 4.198 4.350 0.000 0.000 0.267 110 T C 1.881 176.585 174.700 0.006 0.000 1.040 110 T CA 2.389 64.492 62.100 0.005 0.000 1.156 110 T CB -0.755 68.115 68.868 0.003 0.000 0.863 110 T HN 0.607 nan 8.240 nan 0.000 0.430 111 A N 1.335 124.160 122.820 0.009 0.000 1.930 111 A HA -0.097 4.223 4.320 0.000 0.000 0.217 111 A C 2.218 179.810 177.584 0.014 0.000 1.175 111 A CA 1.546 53.589 52.037 0.009 0.000 0.627 111 A CB -0.526 18.479 19.000 0.009 0.000 0.815 111 A HN 0.598 nan 8.150 nan 0.000 0.443 112 E N -0.654 119.557 120.200 0.019 0.000 2.051 112 E HA -0.195 4.155 4.350 0.000 0.000 0.192 112 E C 1.925 178.538 176.600 0.022 0.000 0.991 112 E CA 1.257 57.673 56.400 0.026 0.000 0.799 112 E CB -0.286 29.435 29.700 0.035 0.000 0.748 112 E HN 0.500 nan 8.360 nan 0.000 0.449 113 L N 1.317 122.549 121.223 0.015 0.000 2.079 113 L HA -0.180 4.160 4.340 0.000 0.000 0.210 113 L C 2.310 179.183 176.870 0.005 0.000 1.081 113 L CA 2.113 56.958 54.840 0.009 0.000 0.752 113 L CB -0.577 41.483 42.059 0.000 0.000 0.896 113 L HN 0.094 nan 8.230 nan 0.000 0.433 114 S N -0.906 114.797 115.700 0.006 0.000 2.442 114 S HA -0.178 4.292 4.470 0.000 0.000 0.236 114 S C 1.949 176.554 174.600 0.008 0.000 1.007 114 S CA 0.889 59.092 58.200 0.004 0.000 0.965 114 S CB -0.571 62.631 63.200 0.004 0.000 0.773 114 S HN 0.605 nan 8.310 nan 0.000 0.504 115 R N -0.432 120.077 120.500 0.014 0.000 2.317 115 R HA 0.348 4.688 4.340 0.000 0.000 0.208 115 R C -0.391 175.923 176.300 0.025 0.000 0.914 115 R CA -0.080 56.031 56.100 0.018 0.000 1.060 115 R CB -0.029 30.284 30.300 0.021 0.000 1.015 115 R HN 0.368 nan 8.270 nan 0.000 0.498 116 C N -0.173 119.142 119.300 0.024 0.000 2.802 116 C HA 0.523 4.984 4.460 0.000 0.000 0.307 116 C C -0.416 174.588 174.990 0.023 0.000 1.222 116 C CA -1.110 57.930 59.018 0.036 0.000 1.580 116 C CB 2.212 29.979 27.740 0.044 0.000 2.119 116 C HN 0.349 nan 8.230 nan 0.000 0.479 117 R N 1.585 122.112 120.500 0.045 0.000 2.439 117 R HA 0.698 5.038 4.340 0.000 0.000 0.310 117 R C -1.493 174.761 176.300 -0.076 0.000 0.955 117 R CA -0.420 55.659 56.100 -0.035 0.000 0.853 117 R CB 1.254 31.594 30.300 0.068 0.000 1.171 117 R HN 0.593 nan 8.270 nan 0.000 0.449 118 L N 2.654 123.748 121.223 -0.215 0.000 2.309 118 L HA 0.572 4.912 4.340 0.000 0.000 0.282 118 L C -0.807 175.881 176.870 -0.304 0.000 1.036 118 L CA -0.661 54.132 54.840 -0.078 0.000 0.806 118 L CB 0.910 42.990 42.059 0.036 0.000 1.220 118 L HN 0.452 nan 8.230 nan 0.000 0.429 119 W N 1.669 123.066 121.300 0.162 0.000 2.950 119 W HA 0.681 5.342 4.660 0.000 0.000 0.340 119 W C -1.110 175.459 176.519 0.084 0.000 1.139 119 W CA -0.693 56.708 57.345 0.094 0.000 1.188 119 W CB 1.900 31.426 29.460 0.110 0.000 1.426 119 W HN -0.018 nan 8.180 nan 0.000 0.531 120 V N 3.239 123.253 119.914 0.166 0.000 2.540 120 V HA 0.322 4.442 4.120 0.000 0.000 0.302 120 V C -0.621 175.536 176.094 0.106 0.000 1.035 120 V CA -1.144 61.167 62.300 0.018 0.000 0.873 120 V CB 1.435 32.986 31.823 -0.454 0.000 0.992 120 V HN 0.406 nan 8.190 nan 0.000 0.428 121 L N 5.101 126.456 121.223 0.219 0.000 2.369 121 L HA 0.429 4.769 4.340 0.000 0.000 0.279 121 L C 0.510 177.574 176.870 0.324 0.000 1.108 121 L CA 0.060 55.029 54.840 0.216 0.000 0.852 121 L CB 0.383 42.538 42.059 0.160 0.000 1.169 121 L HN 0.703 nan 8.230 nan 0.000 0.452 122 R N 4.511 125.234 120.500 0.372 0.000 2.484 122 R HA 0.405 4.746 4.340 0.000 0.000 0.293 122 R C 1.131 177.536 176.300 0.176 0.000 1.023 122 R CA 1.128 57.432 56.100 0.339 0.000 1.037 122 R CB -0.011 30.389 30.300 0.168 0.000 0.951 122 R HN 0.960 nan 8.270 nan 0.000 0.418 123 G N 1.974 110.869 108.800 0.157 0.000 2.199 123 G HA2 -0.179 3.781 3.960 0.000 0.000 0.254 123 G HA3 -0.179 3.781 3.960 0.000 0.000 0.254 123 G C 0.843 175.832 174.900 0.147 0.000 0.982 123 G CA 0.075 45.236 45.100 0.103 0.000 0.632 123 G HN 1.472 nan 8.290 nan 0.000 0.529 124 G N -0.893 108.027 108.800 0.201 0.000 2.641 124 G HA2 -0.029 3.931 3.960 0.000 0.000 0.254 124 G HA3 -0.029 3.931 3.960 0.000 0.000 0.254 124 G C 0.579 175.579 174.900 0.166 0.000 1.315 124 G CA 0.446 45.694 45.100 0.246 0.000 0.907 124 G HN 1.403 nan 8.290 nan 0.000 0.572 125 F N 1.180 121.187 119.950 0.095 0.000 2.407 125 F HA 0.118 4.645 4.527 0.000 0.000 0.299 125 F C 2.825 178.724 175.800 0.165 0.000 1.097 125 F CA 1.981 60.013 58.000 0.054 0.000 1.422 125 F CB -0.273 38.843 39.000 0.193 0.000 1.067 125 F HN 0.545 nan 8.300 nan 0.000 0.539 126 S N 0.303 116.159 115.700 0.260 0.000 2.359 126 S HA -0.289 4.181 4.470 0.000 0.000 0.224 126 S C 2.413 176.964 174.600 -0.081 0.000 1.035 126 S CA 1.816 60.126 58.200 0.184 0.000 1.018 126 S CB -0.414 62.952 63.200 0.277 0.000 0.876 126 S HN 0.552 nan 8.310 nan 0.000 0.448 127 R N -0.565 119.909 120.500 -0.044 0.000 2.073 127 R HA -0.066 4.274 4.340 0.000 0.000 0.229 127 R C 2.424 178.583 176.300 -0.235 0.000 1.120 127 R CA 1.410 57.438 56.100 -0.119 0.000 0.967 127 R CB -0.613 29.657 30.300 -0.049 0.000 0.862 127 R HN 0.715 nan 8.270 nan 0.000 0.436 128 W N 1.980 123.029 121.300 -0.418 0.000 2.317 128 W HA -0.281 4.379 4.660 0.000 0.000 0.318 128 W C 1.849 177.944 176.519 -0.706 0.000 1.227 128 W CA 1.861 58.914 57.345 -0.487 0.000 1.269 128 W CB -0.419 28.732 29.460 -0.515 0.000 1.155 128 W HN 0.271 nan 8.180 nan 0.000 0.484 129 Q N 1.142 120.425 119.800 -0.862 0.000 2.112 129 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 129 Q C 2.263 177.795 176.000 -0.780 0.000 0.987 129 Q CA 3.012 58.185 55.803 -1.049 0.000 0.858 129 Q CB -0.753 27.089 28.738 -1.493 0.000 0.905 129 Q HN 0.409 nan 8.270 nan 0.000 0.420 130 S N -0.790 114.554 115.700 -0.593 0.000 2.419 130 S HA -0.084 4.386 4.470 0.000 0.000 0.233 130 S C 1.868 176.157 174.600 -0.519 0.000 1.016 130 S CA 1.297 59.234 58.200 -0.439 0.000 0.974 130 S CB -0.105 62.912 63.200 -0.305 0.000 0.786 130 S HN 0.259 nan 8.310 nan 0.000 0.492 131 V N -1.036 118.433 119.914 -0.742 0.000 3.212 131 V HA 0.354 4.474 4.120 0.000 0.000 0.244 131 V C 0.641 176.095 176.094 -1.067 0.000 1.151 131 V CA 0.239 61.972 62.300 -0.944 0.000 1.119 131 V CB -0.009 31.094 31.823 -1.200 0.000 0.838 131 V HN 0.537 nan 8.190 nan 0.000 0.470 132 Y N 0.250 120.036 120.300 -0.857 0.000 2.527 132 Y HA 0.501 5.051 4.550 0.000 0.000 0.247 132 Y C 2.118 177.583 175.900 -0.725 0.000 1.138 132 Y CA -0.229 57.350 58.100 -0.869 0.000 1.228 132 Y CB -0.174 37.454 38.460 -1.386 0.000 1.252 132 Y HN 0.182 nan 8.280 nan 0.000 0.531 133 G N 0.097 108.449 108.800 -0.746 0.000 2.442 133 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 133 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 133 G C 1.122 175.405 174.900 -1.029 0.000 1.141 133 G CA 1.293 45.691 45.100 -1.171 0.000 0.763 133 G HN 0.216 nan 8.290 nan 0.000 0.554 134 D N -0.113 119.955 120.400 -0.554 0.000 2.363 134 D HA 0.039 4.679 4.640 0.000 0.000 0.220 134 D C 0.214 176.444 176.300 -0.116 0.000 0.994 134 D CA 0.246 54.115 54.000 -0.219 0.000 0.890 134 D CB 0.152 40.869 40.800 -0.138 0.000 0.906 134 D HN 0.163 nan 8.370 nan 0.000 0.530 135 D N 0.482 120.804 120.400 -0.129 0.000 2.456 135 D HA 0.054 4.694 4.640 0.000 0.000 0.219 135 D C 0.667 176.968 176.300 0.001 0.000 1.126 135 D CA -0.111 53.864 54.000 -0.043 0.000 0.890 135 D CB 0.503 41.290 40.800 -0.023 0.000 1.025 135 D HN 0.026 nan 8.370 nan 0.000 0.511 136 E N 0.949 121.161 120.200 0.019 0.000 2.333 136 E HA -0.162 4.188 4.350 0.000 0.000 0.198 136 E C 1.683 178.313 176.600 0.050 0.000 1.007 136 E CA 0.739 57.165 56.400 0.044 0.000 0.845 136 E CB 0.237 29.965 29.700 0.047 0.000 0.766 136 E HN 0.487 nan 8.360 nan 0.000 0.507 137 S N -0.018 115.706 115.700 0.040 0.000 2.461 137 S HA -0.075 4.395 4.470 0.000 0.000 0.228 137 S C 1.944 176.577 174.600 0.055 0.000 1.005 137 S CA 0.914 59.136 58.200 0.036 0.000 0.942 137 S CB 0.154 63.362 63.200 0.013 0.000 0.776 137 S HN 0.227 nan 8.310 nan 0.000 0.514 138 V N -2.904 117.065 119.914 0.093 0.000 3.548 138 V HA 0.440 4.560 4.120 0.000 0.000 0.279 138 V C 0.174 176.456 176.094 0.314 0.000 1.446 138 V CA 0.108 62.524 62.300 0.193 0.000 1.023 138 V CB 0.042 31.990 31.823 0.209 0.000 0.820 138 V HN 0.327 nan 8.190 nan 0.000 0.438 139 T N 2.341 117.032 114.554 0.228 0.000 2.812 139 T HA 0.842 5.192 4.350 0.000 0.000 0.282 139 T C -0.244 174.509 174.700 0.088 0.000 0.990 139 T CA 0.339 62.584 62.100 0.243 0.000 0.960 139 T CB 1.557 70.558 68.868 0.222 0.000 0.948 139 T HN 0.692 nan 8.240 nan 0.000 0.438 140 A N 1.556 124.343 122.820 -0.056 0.000 2.324 140 A HA 0.781 5.101 4.320 0.000 0.000 0.330 140 A C 1.192 178.589 177.584 -0.313 0.000 1.165 140 A CA -0.056 51.869 52.037 -0.186 0.000 0.813 140 A CB 0.207 19.073 19.000 -0.223 0.000 1.197 140 A HN 1.600 nan 8.150 nan 0.000 0.484 141 G N -0.111 108.642 108.800 -0.078 0.000 2.160 141 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 141 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 141 G C 0.019 174.990 174.900 0.117 0.000 1.008 141 G CA 0.642 45.743 45.100 0.002 0.000 0.724 141 G HN 1.510 nan 8.290 nan 0.000 0.514 142 Y N 0.155 120.478 120.300 0.037 0.000 2.511 142 Y HA 0.506 5.056 4.550 0.000 0.000 0.332 142 Y C 0.521 176.512 175.900 0.152 0.000 1.177 142 Y CA -0.601 57.577 58.100 0.129 0.000 1.422 142 Y CB 0.431 38.946 38.460 0.092 0.000 1.271 142 Y HN 0.164 nan 8.280 nan 0.000 0.550 143 L N 9.916 131.009 121.223 -0.216 0.000 2.384 143 L HA 0.277 4.617 4.340 0.000 0.000 0.261 143 L C -1.884 174.798 176.870 -0.314 0.000 1.024 143 L CA -1.759 52.970 54.840 -0.184 0.000 0.899 143 L CB 1.489 43.530 42.059 -0.031 0.000 1.243 143 L HN 0.542 nan 8.230 nan 0.000 0.449 144 P HA -0.166 nan 4.420 nan 0.000 0.216 144 P C 0.836 178.133 177.300 -0.005 0.000 1.150 144 P CA 1.118 64.049 63.100 -0.281 0.000 0.843 144 P CB 0.320 31.961 31.700 -0.098 0.000 0.787 145 D N -1.002 119.382 120.400 -0.027 0.000 2.182 145 D HA -0.130 4.510 4.640 0.000 0.000 0.201 145 D C 1.670 177.953 176.300 -0.028 0.000 0.986 145 D CA 1.026 55.020 54.000 -0.011 0.000 0.847 145 D CB -0.592 40.195 40.800 -0.022 0.000 0.942 145 D HN 0.119 nan 8.370 nan 0.000 0.467 146 L N -1.243 119.936 121.223 -0.073 0.000 2.465 146 L HA -0.062 4.278 4.340 0.000 0.000 0.224 146 L C 1.248 177.877 176.870 -0.402 0.000 1.145 146 L CA 0.857 55.547 54.840 -0.250 0.000 0.834 146 L CB -0.252 41.593 42.059 -0.357 0.000 0.944 146 L HN 0.147 nan 8.230 nan 0.000 0.451 147 W N -1.486 119.794 121.300 -0.033 0.000 3.008 147 W HA 0.258 4.919 4.660 0.001 0.000 0.355 147 W C 1.551 178.080 176.519 0.016 0.000 1.095 147 W CA -0.674 56.683 57.345 0.020 0.000 1.738 147 W CB 0.031 29.530 29.460 0.065 0.000 1.091 147 W HN -0.165 nan 8.180 nan 0.000 0.574 148 R N 0.000 120.584 120.500 0.141 0.000 2.786 148 R HA 0.000 4.340 4.340 0.000 0.000 0.208 148 R CA 0.000 56.156 56.100 0.093 0.000 0.921 148 R CB 0.000 30.325 30.300 0.041 0.000 0.687 148 R HN 0.000 nan 8.270 nan 0.000 0.535