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 3esi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPVELVRHD VKKTDETSQV ELMLQVDPDL FWFNGHFTGQ PLLPGVAQLD DATA SEQUENCE WVMHYATTVL AQGWTFLSIE NIKFQQPILP GKTLRLVLIW HAGKQSLTFS DATA SEQUENCE YSILEGDTER TASSGKIKLT PIME 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 0.000 176.562 176.300 0.436 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 2 L N 3.287 124.551 121.223 0.068 0.000 2.439 2 L HA 0.437 4.799 4.340 0.037 0.000 0.259 2 L C -1.826 174.815 176.870 -0.381 0.000 1.129 2 L CA -1.485 53.215 54.840 -0.232 0.000 0.803 2 L CB 0.560 42.428 42.059 -0.318 0.000 1.161 2 L HN -0.045 nan 8.230 nan 0.000 0.462 3 P HA 0.164 nan 4.420 nan 0.000 0.280 3 P C -0.988 176.148 177.300 -0.273 0.000 1.272 3 P CA -0.427 62.278 63.100 -0.659 0.000 0.819 3 P CB 1.442 32.449 31.700 -1.155 0.000 1.122 4 V N 1.314 121.152 119.914 -0.127 0.000 2.427 4 V HA 0.103 4.245 4.120 0.037 0.000 0.268 4 V C 0.946 177.011 176.094 -0.048 0.000 1.046 4 V CA -0.099 62.166 62.300 -0.059 0.000 0.970 4 V CB -0.175 31.640 31.823 -0.014 0.000 1.001 4 V HN 0.574 nan 8.190 nan 0.000 0.476 5 E N 4.032 124.216 120.200 -0.026 0.000 2.217 5 E HA 0.224 4.596 4.350 0.037 0.000 0.279 5 E C 0.342 176.933 176.600 -0.014 0.000 1.068 5 E CA -0.239 56.153 56.400 -0.014 0.000 0.882 5 E CB 0.784 30.509 29.700 0.042 0.000 1.039 5 E HN 0.645 nan 8.360 nan 0.000 0.418 6 L N 3.570 124.781 121.223 -0.019 0.000 2.189 6 L HA 0.200 4.562 4.340 0.037 0.000 0.199 6 L C 0.154 177.008 176.870 -0.026 0.000 1.074 6 L CA 0.284 55.117 54.840 -0.012 0.000 0.783 6 L CB 0.337 42.398 42.059 0.002 0.000 0.955 6 L HN 0.305 nan 8.230 nan 0.000 0.460 7 V N -0.228 119.665 119.914 -0.034 0.000 2.888 7 V HA 0.390 4.532 4.120 0.037 0.000 0.309 7 V C -0.765 175.289 176.094 -0.067 0.000 1.114 7 V CA -0.674 61.579 62.300 -0.078 0.000 0.940 7 V CB 2.616 34.372 31.823 -0.111 0.000 1.021 7 V HN 0.198 nan 8.190 nan 0.000 0.426 8 R N 2.401 122.842 120.500 -0.099 0.000 2.415 8 R HA 0.464 4.827 4.340 0.037 0.000 0.292 8 R C -0.587 175.681 176.300 -0.053 0.000 1.295 8 R CA -0.565 55.514 56.100 -0.035 0.000 1.137 8 R CB 0.468 30.762 30.300 -0.010 0.000 1.135 8 R HN 0.919 nan 8.270 nan 0.000 0.560 9 H N 0.348 119.402 119.070 -0.027 0.000 2.801 9 H HA 0.032 4.599 4.556 0.019 0.000 0.377 9 H C 0.008 175.329 175.328 -0.010 0.000 1.304 9 H CA 0.692 56.730 56.048 -0.017 0.000 1.451 9 H CB 0.561 30.312 29.762 -0.019 0.000 1.474 9 H HN 0.438 nan 8.280 nan 0.000 0.620 10 D N 0.006 120.478 120.400 0.120 0.000 2.329 10 D HA 0.103 4.766 4.640 0.037 0.000 0.246 10 D C -0.052 176.285 176.300 0.061 0.000 1.111 10 D CA -0.398 53.642 54.000 0.065 0.000 0.941 10 D CB 1.202 42.029 40.800 0.045 0.000 1.169 10 D HN 0.111 nan 8.370 nan 0.000 0.441 11 V N 1.907 121.848 119.914 0.045 0.000 2.599 11 V HA -0.048 4.094 4.120 0.037 0.000 0.300 11 V C 0.801 176.912 176.094 0.028 0.000 1.034 11 V CA 0.402 62.725 62.300 0.039 0.000 1.115 11 V CB 0.032 31.880 31.823 0.041 0.000 0.934 11 V HN 0.291 nan 8.190 nan 0.000 0.485 12 K N 5.204 125.615 120.400 0.019 0.000 2.414 12 K HA 0.372 4.714 4.320 0.037 0.000 0.251 12 K C -0.318 176.278 176.600 -0.006 0.000 1.037 12 K CA -0.466 55.824 56.287 0.004 0.000 0.980 12 K CB 1.032 33.528 32.500 -0.008 0.000 1.280 12 K HN 0.581 nan 8.250 nan 0.000 0.451 13 K N 1.324 121.721 120.400 -0.006 0.000 2.154 13 K HA 0.222 4.565 4.320 0.037 0.000 0.264 13 K C 0.697 177.275 176.600 -0.038 0.000 1.008 13 K CA -0.119 56.157 56.287 -0.020 0.000 0.937 13 K CB 1.249 33.744 32.500 -0.010 0.000 1.002 13 K HN 0.631 nan 8.250 nan 0.000 0.469 14 T N -2.239 112.277 114.554 -0.064 0.000 2.564 14 T HA 0.156 4.528 4.350 0.037 0.000 0.265 14 T C 0.541 175.186 174.700 -0.093 0.000 0.908 14 T CA -0.457 61.598 62.100 -0.075 0.000 1.166 14 T CB 0.089 68.902 68.868 -0.091 0.000 1.497 14 T HN 0.380 nan 8.240 nan 0.000 0.484 15 D N 1.737 122.071 120.400 -0.110 0.000 2.120 15 D HA -0.013 4.649 4.640 0.037 0.000 0.191 15 D C 0.939 177.148 176.300 -0.151 0.000 0.994 15 D CA 2.037 55.968 54.000 -0.115 0.000 0.838 15 D CB -0.070 40.660 40.800 -0.117 0.000 0.976 15 D HN 0.778 nan 8.370 nan 0.000 0.447 16 E N -1.286 118.757 120.200 -0.262 0.000 2.876 16 E HA 0.207 4.579 4.350 0.037 0.000 0.208 16 E C -0.482 175.828 176.600 -0.482 0.000 0.981 16 E CA -0.276 55.923 56.400 -0.336 0.000 1.174 16 E CB 0.621 30.129 29.700 -0.319 0.000 1.047 16 E HN 0.230 nan 8.360 nan 0.000 0.477 17 T N -2.493 111.848 114.554 -0.355 0.000 2.924 17 T HA 0.777 5.149 4.350 0.037 0.000 0.291 17 T C -0.126 174.500 174.700 -0.122 0.000 1.045 17 T CA -0.846 61.087 62.100 -0.278 0.000 1.015 17 T CB 1.885 70.607 68.868 -0.243 0.000 1.103 17 T HN -0.142 nan 8.240 nan 0.000 0.496 18 S N 1.359 117.043 115.700 -0.026 0.000 2.647 18 S HA 0.482 4.974 4.470 0.037 0.000 0.300 18 S C -0.905 173.733 174.600 0.064 0.000 1.129 18 S CA -0.767 57.465 58.200 0.053 0.000 1.029 18 S CB 1.470 64.769 63.200 0.164 0.000 1.007 18 S HN 0.762 nan 8.310 nan 0.000 0.484 19 Q N 1.282 121.100 119.800 0.031 0.000 2.348 19 Q HA 0.827 5.189 4.340 0.037 0.000 0.271 19 Q C -1.325 174.688 176.000 0.022 0.000 1.067 19 Q CA -0.859 54.957 55.803 0.021 0.000 0.839 19 Q CB 2.680 31.412 28.738 -0.010 0.000 1.354 19 Q HN 0.405 nan 8.270 nan 0.000 0.447 20 V N 1.028 120.949 119.914 0.012 0.000 2.891 20 V HA 0.354 4.496 4.120 0.037 0.000 0.304 20 V C -1.754 174.326 176.094 -0.023 0.000 1.171 20 V CA -0.387 61.919 62.300 0.010 0.000 0.943 20 V CB 2.208 34.045 31.823 0.024 0.000 1.037 20 V HN 0.849 nan 8.190 nan 0.000 0.427 21 E N 4.785 124.970 120.200 -0.025 0.000 2.199 21 E HA 0.764 5.137 4.350 0.037 0.000 0.269 21 E C -1.885 174.729 176.600 0.024 0.000 0.899 21 E CA -0.646 55.713 56.400 -0.069 0.000 0.772 21 E CB 1.972 31.530 29.700 -0.236 0.000 1.155 21 E HN 0.628 nan 8.360 nan 0.000 0.408 22 L N 3.363 124.563 121.223 -0.038 0.000 2.409 22 L HA 0.518 4.880 4.340 0.037 0.000 0.262 22 L C -0.614 176.245 176.870 -0.018 0.000 0.992 22 L CA -0.572 54.239 54.840 -0.048 0.000 0.817 22 L CB 2.050 43.950 42.059 -0.265 0.000 1.350 22 L HN 0.605 nan 8.230 nan 0.000 0.411 23 M N 3.468 123.074 119.600 0.011 0.000 2.167 23 M HA 0.650 5.152 4.480 0.037 0.000 0.333 23 M C -1.736 174.564 176.300 0.000 0.000 1.030 23 M CA -0.321 54.998 55.300 0.032 0.000 0.963 23 M CB 0.924 33.560 32.600 0.059 0.000 1.589 23 M HN 0.468 nan 8.290 nan 0.000 0.431 24 L N 2.974 124.215 121.223 0.029 0.000 2.323 24 L HA 0.640 5.002 4.340 0.037 0.000 0.265 24 L C -0.880 176.030 176.870 0.067 0.000 1.012 24 L CA -1.025 53.828 54.840 0.021 0.000 0.820 24 L CB 2.077 44.156 42.059 0.033 0.000 1.334 24 L HN 0.577 nan 8.230 nan 0.000 0.427 25 Q N 0.866 120.696 119.800 0.049 0.000 2.325 25 Q HA 0.406 4.769 4.340 0.037 0.000 0.270 25 Q C -1.463 174.613 176.000 0.126 0.000 1.020 25 Q CA -0.502 55.351 55.803 0.083 0.000 0.785 25 Q CB 2.093 30.865 28.738 0.056 0.000 1.259 25 Q HN 0.394 nan 8.270 nan 0.000 0.452 26 V N 4.535 124.575 119.914 0.209 0.000 2.313 26 V HA 0.111 4.253 4.120 0.037 0.000 0.252 26 V C 0.007 176.294 176.094 0.323 0.000 1.112 26 V CA -0.551 61.956 62.300 0.345 0.000 0.984 26 V CB 0.279 32.347 31.823 0.410 0.000 1.157 26 V HN 0.790 nan 8.190 nan 0.000 0.493 27 D N 7.338 127.906 120.400 0.280 0.000 2.487 27 D HA 0.051 4.713 4.640 0.037 0.000 0.243 27 D C -1.453 175.072 176.300 0.375 0.000 1.154 27 D CA -1.588 52.552 54.000 0.234 0.000 0.876 27 D CB 1.795 42.682 40.800 0.144 0.000 1.161 27 D HN 0.220 nan 8.370 nan 0.000 0.478 28 P HA -0.038 nan 4.420 nan 0.000 0.226 28 P C 0.231 177.749 177.300 0.363 0.000 1.153 28 P CA 0.678 63.959 63.100 0.300 0.000 0.777 28 P CB 0.308 32.081 31.700 0.121 0.000 0.794 29 D N -1.038 119.502 120.400 0.232 0.000 2.340 29 D HA 0.051 4.713 4.640 0.037 0.000 0.220 29 D C 0.748 177.095 176.300 0.079 0.000 1.039 29 D CA 0.200 54.286 54.000 0.144 0.000 0.866 29 D CB -0.005 40.827 40.800 0.053 0.000 0.913 29 D HN 0.230 nan 8.370 nan 0.000 0.523 30 L N 0.551 121.850 121.223 0.127 0.000 2.483 30 L HA -0.036 4.326 4.340 0.037 0.000 0.276 30 L C 1.545 178.386 176.870 -0.048 0.000 1.213 30 L CA -0.566 54.242 54.840 -0.053 0.000 0.843 30 L CB 0.298 42.370 42.059 0.021 0.000 1.107 30 L HN -0.130 nan 8.230 nan 0.000 0.487 31 F N 0.583 120.421 119.950 -0.188 0.000 2.250 31 F HA -0.151 4.399 4.527 0.039 0.000 0.301 31 F C 1.730 177.456 175.800 -0.123 0.000 1.077 31 F CA 0.583 58.490 58.000 -0.155 0.000 1.348 31 F CB -0.759 38.082 39.000 -0.264 0.000 1.040 31 F HN 0.538 nan 8.300 nan 0.000 0.509 32 W N -1.363 119.912 121.300 -0.041 0.000 2.364 32 W HA -0.203 4.480 4.660 0.039 0.000 0.281 32 W C 1.457 177.913 176.519 -0.104 0.000 1.219 32 W CA 0.480 57.686 57.345 -0.232 0.000 1.220 32 W CB -0.827 28.259 29.460 -0.623 0.000 1.127 32 W HN -0.103 nan 8.180 nan 0.000 0.556 33 F N -0.914 119.264 119.950 0.380 0.000 2.678 33 F HA 0.148 4.696 4.527 0.034 0.000 0.305 33 F C 1.030 176.947 175.800 0.195 0.000 1.090 33 F CA -1.095 57.056 58.000 0.253 0.000 1.272 33 F CB -1.309 37.807 39.000 0.194 0.000 1.060 33 F HN -0.266 nan 8.300 nan 0.000 0.576 34 N N 1.747 120.650 118.700 0.338 0.000 2.294 34 N HA -0.094 4.668 4.740 0.037 0.000 0.263 34 N C 1.564 177.093 175.510 0.032 0.000 1.281 34 N CA 0.890 54.017 53.050 0.128 0.000 0.846 34 N CB 1.136 39.562 38.487 -0.102 0.000 1.061 34 N HN 0.401 nan 8.380 nan 0.000 0.478 35 G N 2.974 111.786 108.800 0.020 0.000 2.485 35 G HA2 -0.260 3.723 3.960 0.037 0.000 0.221 35 G HA3 -0.260 3.723 3.960 0.037 0.000 0.221 35 G C 1.071 175.885 174.900 -0.144 0.000 1.115 35 G CA 0.917 45.994 45.100 -0.038 0.000 0.751 35 G HN 0.773 nan 8.290 nan 0.000 0.567 36 H N -1.183 117.697 119.070 -0.316 0.000 2.524 36 H HA 0.131 4.708 4.556 0.036 0.000 0.282 36 H C 1.421 176.601 175.328 -0.247 0.000 1.016 36 H CA 0.893 56.721 56.048 -0.366 0.000 1.270 36 H CB 0.056 29.468 29.762 -0.583 0.000 1.394 36 H HN 0.458 nan 8.280 nan 0.000 0.568 37 F N -1.623 118.399 119.950 0.119 0.000 2.717 37 F HA 0.298 4.847 4.527 0.036 0.000 0.297 37 F C 0.853 176.693 175.800 0.067 0.000 1.113 37 F CA 0.143 58.188 58.000 0.075 0.000 1.319 37 F CB 0.524 39.559 39.000 0.057 0.000 1.097 37 F HN -0.138 nan 8.300 nan 0.000 0.595 38 T N -1.762 112.914 114.554 0.203 0.000 2.827 38 T HA 0.512 4.884 4.350 0.037 0.000 0.328 38 T C 0.494 175.246 174.700 0.087 0.000 1.598 38 T CA -0.014 62.172 62.100 0.145 0.000 1.043 38 T CB 1.163 70.139 68.868 0.180 0.000 1.447 38 T HN 0.052 nan 8.240 nan 0.000 0.491 39 G N 0.624 109.459 108.800 0.058 0.000 2.784 39 G HA2 0.207 4.189 3.960 0.037 0.000 0.208 39 G HA3 0.207 4.189 3.960 0.037 0.000 0.208 39 G C 0.088 175.005 174.900 0.029 0.000 1.120 39 G CA -0.062 45.056 45.100 0.029 0.000 0.774 39 G HN 0.605 nan 8.290 nan 0.000 0.528 40 Q N 2.086 121.910 119.800 0.040 0.000 2.626 40 Q HA 0.262 4.624 4.340 0.037 0.000 0.239 40 Q C -2.558 173.472 176.000 0.049 0.000 1.101 40 Q CA -1.909 53.910 55.803 0.026 0.000 0.918 40 Q CB 1.830 30.578 28.738 0.017 0.000 1.151 40 Q HN 0.217 nan 8.270 nan 0.000 0.531 41 P HA 0.124 nan 4.420 nan 0.000 0.271 41 P C -1.018 176.294 177.300 0.021 0.000 1.220 41 P CA -0.166 62.994 63.100 0.100 0.000 0.768 41 P CB 0.653 32.366 31.700 0.021 0.000 0.848 42 L N 1.144 122.475 121.223 0.180 0.000 2.556 42 L HA 0.501 4.863 4.340 0.037 0.000 0.257 42 L C -1.184 175.829 176.870 0.237 0.000 0.955 42 L CA -1.348 53.564 54.840 0.121 0.000 0.850 42 L CB 0.963 43.025 42.059 0.004 0.000 1.398 42 L HN 0.034 nan 8.230 nan 0.000 0.412 43 L N 4.887 126.190 121.223 0.135 0.000 2.485 43 L HA 0.495 4.857 4.340 0.037 0.000 0.279 43 L C -1.986 174.664 176.870 -0.367 0.000 1.124 43 L CA -0.797 53.949 54.840 -0.156 0.000 0.888 43 L CB -0.100 41.792 42.059 -0.279 0.000 1.217 43 L HN 0.617 nan 8.230 nan 0.000 0.464 44 P HA 0.100 nan 4.420 nan 0.000 0.273 44 P C 0.612 177.570 177.300 -0.570 0.000 1.250 44 P CA -0.172 62.660 63.100 -0.446 0.000 0.793 44 P CB 0.709 32.228 31.700 -0.302 0.000 1.011 45 G N 0.455 108.937 108.800 -0.530 0.000 2.422 45 G HA2 -0.202 3.780 3.960 0.037 0.000 0.218 45 G HA3 -0.202 3.780 3.960 0.037 0.000 0.218 45 G C 1.456 176.200 174.900 -0.260 0.000 1.146 45 G CA 1.224 46.112 45.100 -0.353 0.000 0.769 45 G HN 0.448 nan 8.290 nan 0.000 0.547 46 V N -0.334 119.408 119.914 -0.287 0.000 2.332 46 V HA -0.067 4.075 4.120 0.037 0.000 0.248 46 V C 2.990 178.836 176.094 -0.414 0.000 1.055 46 V CA 2.036 64.194 62.300 -0.238 0.000 1.038 46 V CB -1.334 30.421 31.823 -0.113 0.000 0.651 46 V HN 0.403 nan 8.190 nan 0.000 0.450 47 A N -0.089 122.217 122.820 -0.856 0.000 1.873 47 A HA -0.202 4.140 4.320 0.037 0.000 0.215 47 A C 2.263 179.143 177.584 -1.174 0.000 1.186 47 A CA 1.844 53.063 52.037 -1.363 0.000 0.616 47 A CB -0.618 16.949 19.000 -2.388 0.000 0.823 47 A HN 0.644 nan 8.150 nan 0.000 0.442 48 Q N -1.123 118.146 119.800 -0.886 0.000 2.124 48 Q HA -0.153 4.210 4.340 0.037 0.000 0.202 48 Q C 2.052 177.900 176.000 -0.254 0.000 0.977 48 Q CA 1.432 56.864 55.803 -0.618 0.000 0.850 48 Q CB -0.293 28.181 28.738 -0.441 0.000 0.901 48 Q HN 0.593 nan 8.270 nan 0.000 0.429 49 L N 0.978 122.062 121.223 -0.231 0.000 2.044 49 L HA -0.130 4.232 4.340 0.037 0.000 0.205 49 L C 1.798 178.629 176.870 -0.066 0.000 1.075 49 L CA 2.238 56.991 54.840 -0.146 0.000 0.747 49 L CB -0.678 41.327 42.059 -0.091 0.000 0.903 49 L HN 0.118 nan 8.230 nan 0.000 0.435 50 D N -1.265 119.088 120.400 -0.080 0.000 2.116 50 D HA -0.290 4.372 4.640 0.037 0.000 0.193 50 D C 1.820 178.283 176.300 0.272 0.000 0.998 50 D CA 1.944 55.984 54.000 0.066 0.000 0.836 50 D CB -0.239 40.618 40.800 0.095 0.000 0.951 50 D HN 0.437 nan 8.370 nan 0.000 0.449 51 W N 0.333 121.675 121.300 0.069 0.000 2.381 51 W HA -0.009 4.668 4.660 0.030 0.000 0.301 51 W C 2.555 179.226 176.519 0.253 0.000 1.205 51 W CA 0.246 57.714 57.345 0.205 0.000 1.285 51 W CB -1.307 28.332 29.460 0.298 0.000 1.133 51 W HN -0.057 nan 8.180 nan 0.000 0.521 52 V N 0.656 120.769 119.914 0.332 0.000 2.287 52 V HA -0.360 3.782 4.120 0.037 0.000 0.248 52 V C 2.438 178.617 176.094 0.143 0.000 1.053 52 V CA 1.881 64.258 62.300 0.128 0.000 1.027 52 V CB -0.808 30.880 31.823 -0.225 0.000 0.646 52 V HN 0.057 nan 8.190 nan 0.000 0.447 53 M N -0.904 118.773 119.600 0.127 0.000 2.132 53 M HA -0.151 4.351 4.480 0.037 0.000 0.263 53 M C 2.216 178.565 176.300 0.083 0.000 1.065 53 M CA 1.793 57.158 55.300 0.109 0.000 1.122 53 M CB -1.541 31.123 32.600 0.107 0.000 1.365 53 M HN 0.569 nan 8.290 nan 0.000 0.411 54 H N -0.398 118.679 119.070 0.011 0.000 2.293 54 H HA -0.211 4.366 4.556 0.035 0.000 0.300 54 H C 1.860 177.066 175.328 -0.203 0.000 1.082 54 H CA 2.149 58.122 56.048 -0.126 0.000 1.308 54 H CB -0.100 29.520 29.762 -0.235 0.000 1.375 54 H HN 0.278 nan 8.280 nan 0.000 0.495 55 Y N 0.558 120.777 120.300 -0.135 0.000 2.163 55 Y HA -0.076 4.503 4.550 0.048 0.000 0.288 55 Y C 3.056 178.861 175.900 -0.159 0.000 1.136 55 Y CA 1.112 59.098 58.100 -0.190 0.000 1.147 55 Y CB -0.770 37.667 38.460 -0.039 0.000 0.987 55 Y HN 0.326 nan 8.280 nan 0.000 0.509 56 A N 0.031 122.874 122.820 0.039 0.000 1.873 56 A HA -0.279 4.063 4.320 0.037 0.000 0.218 56 A C 2.313 179.797 177.584 -0.167 0.000 1.193 56 A CA 2.869 54.870 52.037 -0.060 0.000 0.629 56 A CB -1.494 17.471 19.000 -0.058 0.000 0.826 56 A HN 0.510 nan 8.150 nan 0.000 0.447 57 T N -3.005 111.458 114.554 -0.152 0.000 3.085 57 T HA -0.035 4.337 4.350 0.037 0.000 0.263 57 T C 1.434 176.052 174.700 -0.138 0.000 1.127 57 T CA 1.805 63.816 62.100 -0.150 0.000 1.103 57 T CB -0.670 68.156 68.868 -0.070 0.000 0.921 57 T HN 0.632 nan 8.240 nan 0.000 0.510 58 T N -1.699 112.745 114.554 -0.184 0.000 3.022 58 T HA 0.320 4.692 4.350 0.037 0.000 0.250 58 T C 1.533 176.175 174.700 -0.097 0.000 1.060 58 T CA 0.094 62.093 62.100 -0.169 0.000 1.013 58 T CB 0.146 68.824 68.868 -0.317 0.000 0.982 58 T HN 0.261 nan 8.240 nan 0.000 0.508 59 V N -0.232 119.636 119.914 -0.076 0.000 3.473 59 V HA 0.434 4.576 4.120 0.037 0.000 0.253 59 V C 1.822 177.906 176.094 -0.017 0.000 1.340 59 V CA 0.120 62.408 62.300 -0.019 0.000 1.103 59 V CB 0.371 32.211 31.823 0.029 0.000 0.881 59 V HN 0.346 nan 8.190 nan 0.000 0.451 60 L N -0.397 120.782 121.223 -0.075 0.000 2.638 60 L HA 0.548 4.911 4.340 0.037 0.000 0.195 60 L C 1.274 177.984 176.870 -0.266 0.000 1.065 60 L CA 0.886 55.682 54.840 -0.072 0.000 0.859 60 L CB 0.121 42.161 42.059 -0.031 0.000 1.269 60 L HN 0.167 nan 8.230 nan 0.000 0.484 61 A N -0.278 122.186 122.820 -0.594 0.000 3.150 61 A HA 0.356 4.698 4.320 0.037 0.000 0.328 61 A C 0.535 177.989 177.584 -0.215 0.000 1.104 61 A CA -0.398 51.109 52.037 -0.884 0.000 0.937 61 A CB 0.581 18.425 19.000 -1.925 0.000 1.073 61 A HN 0.171 nan 8.150 nan 0.000 0.497 62 Q N 0.805 120.580 119.800 -0.041 0.000 2.133 62 Q HA -0.146 4.216 4.340 0.037 0.000 0.208 62 Q C 1.740 177.802 176.000 0.103 0.000 0.991 62 Q CA 2.291 58.114 55.803 0.032 0.000 0.867 62 Q CB -0.143 28.622 28.738 0.044 0.000 0.911 62 Q HN 0.726 nan 8.270 nan 0.000 0.417 63 G N -1.895 107.041 108.800 0.227 0.000 3.518 63 G HA2 0.264 4.247 3.960 0.037 0.000 0.273 63 G HA3 0.264 4.247 3.960 0.037 0.000 0.273 63 G C -0.943 173.964 174.900 0.013 0.000 1.199 63 G CA -0.426 44.737 45.100 0.106 0.000 0.899 63 G HN 0.027 nan 8.290 nan 0.000 0.533 64 W N -0.198 121.050 121.300 -0.087 0.000 2.850 64 W HA 0.709 5.392 4.660 0.039 0.000 0.349 64 W C 0.246 176.734 176.519 -0.051 0.000 1.133 64 W CA -0.559 56.744 57.345 -0.069 0.000 1.117 64 W CB 1.362 30.737 29.460 -0.141 0.000 1.442 64 W HN 0.096 nan 8.180 nan 0.000 0.575 65 T N -2.103 112.601 114.554 0.250 0.000 2.816 65 T HA 0.491 4.863 4.350 0.037 0.000 0.299 65 T C -1.131 173.714 174.700 0.241 0.000 1.230 65 T CA -0.951 61.267 62.100 0.197 0.000 1.007 65 T CB 1.422 70.378 68.868 0.147 0.000 1.289 65 T HN 0.290 nan 8.240 nan 0.000 0.508 66 F N 1.374 121.379 119.950 0.091 0.000 2.602 66 F HA 0.415 4.963 4.527 0.036 0.000 0.367 66 F C 0.726 176.584 175.800 0.095 0.000 1.126 66 F CA -0.315 57.741 58.000 0.093 0.000 1.321 66 F CB 0.678 39.722 39.000 0.074 0.000 1.094 66 F HN 0.617 nan 8.300 nan 0.000 0.594 67 L N 3.824 124.697 121.223 -0.583 0.000 2.666 67 L HA 0.419 4.781 4.340 0.037 0.000 0.184 67 L C -0.064 176.337 176.870 -0.783 0.000 1.092 67 L CA 1.171 55.776 54.840 -0.392 0.000 0.857 67 L CB -0.032 41.925 42.059 -0.169 0.000 1.281 67 L HN 0.716 nan 8.230 nan 0.000 0.489 68 S N -0.263 114.817 115.700 -1.034 0.000 2.587 68 S HA 0.537 5.029 4.470 0.037 0.000 0.269 68 S C -0.931 173.426 174.600 -0.406 0.000 1.154 68 S CA -0.674 57.111 58.200 -0.693 0.000 0.824 68 S CB 0.965 64.040 63.200 -0.209 0.000 1.118 68 S HN 0.335 nan 8.310 nan 0.000 0.462 69 I N 0.278 120.847 120.570 -0.002 0.000 2.291 69 I HA 0.480 4.672 4.170 0.037 0.000 0.290 69 I C 1.049 177.210 176.117 0.073 0.000 1.050 69 I CA -0.194 61.194 61.300 0.146 0.000 1.245 69 I CB 0.132 38.296 38.000 0.273 0.000 1.405 69 I HN 1.138 nan 8.210 nan 0.000 0.478 70 E N 5.826 126.051 120.200 0.042 0.000 2.106 70 E HA -0.145 4.228 4.350 0.037 0.000 0.192 70 E C -0.378 176.236 176.600 0.022 0.000 0.984 70 E CA 1.147 57.558 56.400 0.019 0.000 0.806 70 E CB 0.338 30.039 29.700 0.002 0.000 0.750 70 E HN 0.943 nan 8.360 nan 0.000 0.458 71 N N -1.034 117.682 118.700 0.027 0.000 2.846 71 N HA 0.271 5.033 4.740 0.037 0.000 0.248 71 N C -1.452 174.044 175.510 -0.022 0.000 1.097 71 N CA -0.509 52.542 53.050 0.002 0.000 1.013 71 N CB 0.579 39.047 38.487 -0.031 0.000 1.686 71 N HN -0.031 nan 8.380 nan 0.000 0.520 72 I N -0.161 120.389 120.570 -0.033 0.000 2.785 72 I HA 0.573 4.765 4.170 0.037 0.000 0.302 72 I C -0.739 175.237 176.117 -0.236 0.000 1.069 72 I CA -0.865 60.359 61.300 -0.126 0.000 1.045 72 I CB 2.503 40.461 38.000 -0.071 0.000 1.236 72 I HN 0.598 nan 8.210 nan 0.000 0.429 73 K N 4.263 124.411 120.400 -0.420 0.000 2.656 73 K HA 0.435 4.777 4.320 0.037 0.000 0.253 73 K C -2.066 174.289 176.600 -0.408 0.000 1.002 73 K CA -0.435 55.669 56.287 -0.305 0.000 0.880 73 K CB 1.243 33.645 32.500 -0.163 0.000 1.232 73 K HN 0.367 nan 8.250 nan 0.000 0.456 74 F N 4.124 124.104 119.950 0.050 0.000 2.371 74 F HA 0.277 4.824 4.527 0.034 0.000 0.363 74 F C 1.352 177.167 175.800 0.025 0.000 1.122 74 F CA -0.283 57.741 58.000 0.039 0.000 1.129 74 F CB 1.709 40.718 39.000 0.016 0.000 1.173 74 F HN 0.519 nan 8.300 nan 0.000 0.489 75 Q N 1.077 120.965 119.800 0.146 0.000 2.349 75 Q HA 0.092 4.454 4.340 0.037 0.000 0.209 75 Q C 0.105 176.160 176.000 0.090 0.000 0.920 75 Q CA 0.363 56.222 55.803 0.093 0.000 0.901 75 Q CB 0.538 29.309 28.738 0.055 0.000 1.021 75 Q HN 0.523 nan 8.270 nan 0.000 0.519 76 Q N 0.514 120.376 119.800 0.104 0.000 2.305 76 Q HA 0.353 4.715 4.340 0.037 0.000 0.271 76 Q C -2.695 173.345 176.000 0.065 0.000 1.046 76 Q CA -2.180 53.666 55.803 0.072 0.000 0.798 76 Q CB 2.439 31.213 28.738 0.059 0.000 1.286 76 Q HN -0.132 nan 8.270 nan 0.000 0.435 77 P HA 0.232 nan 4.420 nan 0.000 0.271 77 P C -0.810 176.486 177.300 -0.007 0.000 1.218 77 P CA 0.004 63.102 63.100 -0.003 0.000 0.780 77 P CB 0.602 32.292 31.700 -0.018 0.000 0.901 78 I N 2.922 123.474 120.570 -0.031 0.000 2.328 78 I HA 0.236 4.429 4.170 0.037 0.000 0.287 78 I C 0.229 176.328 176.117 -0.030 0.000 1.012 78 I CA -0.529 60.758 61.300 -0.022 0.000 1.195 78 I CB 0.457 38.424 38.000 -0.055 0.000 1.350 78 I HN 0.084 nan 8.210 nan 0.000 0.464 79 L N 7.334 128.524 121.223 -0.054 0.000 2.416 79 L HA 0.490 4.852 4.340 0.037 0.000 0.262 79 L C -2.275 174.454 176.870 -0.236 0.000 1.093 79 L CA -2.003 52.746 54.840 -0.151 0.000 0.801 79 L CB 0.348 42.335 42.059 -0.119 0.000 1.191 79 L HN 0.233 nan 8.230 nan 0.000 0.459 80 P HA 0.101 nan 4.420 nan 0.000 0.268 80 P C 0.544 177.742 177.300 -0.170 0.000 1.204 80 P CA 0.557 63.294 63.100 -0.605 0.000 0.768 80 P CB 0.748 31.910 31.700 -0.897 0.000 0.842 81 G N 0.932 109.729 108.800 -0.005 0.000 2.157 81 G HA2 -0.193 3.790 3.960 0.037 0.000 0.248 81 G HA3 -0.193 3.790 3.960 0.037 0.000 0.248 81 G C 0.164 175.090 174.900 0.042 0.000 0.979 81 G CA -0.241 44.877 45.100 0.030 0.000 0.650 81 G HN 0.445 nan 8.290 nan 0.000 0.529 82 K N 0.816 121.250 120.400 0.057 0.000 2.118 82 K HA 0.598 4.940 4.320 0.037 0.000 0.264 82 K C 0.204 176.862 176.600 0.097 0.000 1.000 82 K CA -0.119 56.208 56.287 0.065 0.000 0.929 82 K CB 1.000 33.536 32.500 0.060 0.000 1.021 82 K HN 0.113 nan 8.250 nan 0.000 0.463 83 T N 2.752 117.356 114.554 0.084 0.000 2.767 83 T HA 0.522 4.895 4.350 0.037 0.000 0.284 83 T C 0.045 174.812 174.700 0.111 0.000 0.973 83 T CA -0.597 61.558 62.100 0.091 0.000 0.996 83 T CB 0.481 69.388 68.868 0.066 0.000 0.927 83 T HN 0.224 nan 8.240 nan 0.000 0.456 84 L N 2.544 123.852 121.223 0.142 0.000 2.354 84 L HA 0.638 5.001 4.340 0.037 0.000 0.269 84 L C 0.198 177.155 176.870 0.145 0.000 1.005 84 L CA -1.124 53.825 54.840 0.181 0.000 0.819 84 L CB 2.158 44.398 42.059 0.302 0.000 1.311 84 L HN 0.367 nan 8.230 nan 0.000 0.423 85 R N 2.254 122.831 120.500 0.128 0.000 2.294 85 R HA 0.591 4.953 4.340 0.037 0.000 0.319 85 R C -1.587 174.736 176.300 0.039 0.000 0.984 85 R CA -0.744 55.394 56.100 0.063 0.000 0.861 85 R CB 1.524 31.845 30.300 0.035 0.000 1.104 85 R HN 0.471 nan 8.270 nan 0.000 0.451 86 L N 5.551 126.745 121.223 -0.049 0.000 2.319 86 L HA 0.392 4.754 4.340 0.037 0.000 0.281 86 L C -1.504 175.277 176.870 -0.149 0.000 1.005 86 L CA -0.508 54.217 54.840 -0.190 0.000 0.828 86 L CB 1.912 43.801 42.059 -0.283 0.000 1.227 86 L HN 0.328 nan 8.230 nan 0.000 0.415 87 V N 6.374 126.218 119.914 -0.117 0.000 2.370 87 V HA 0.502 4.645 4.120 0.037 0.000 0.283 87 V C -0.530 175.549 176.094 -0.025 0.000 1.023 87 V CA -0.518 61.741 62.300 -0.069 0.000 0.857 87 V CB 1.455 33.246 31.823 -0.054 0.000 0.985 87 V HN 0.502 nan 8.190 nan 0.000 0.443 88 L N 6.531 127.752 121.223 -0.004 0.000 2.333 88 L HA 0.622 4.984 4.340 0.037 0.000 0.280 88 L C -0.368 176.540 176.870 0.064 0.000 1.004 88 L CA -0.151 54.722 54.840 0.055 0.000 0.820 88 L CB 1.571 43.664 42.059 0.056 0.000 1.247 88 L HN 0.476 nan 8.230 nan 0.000 0.416 89 I N 2.343 122.967 120.570 0.090 0.000 2.418 89 I HA 0.291 4.483 4.170 0.037 0.000 0.287 89 I C -1.382 174.844 176.117 0.180 0.000 1.008 89 I CA -0.516 60.837 61.300 0.088 0.000 1.104 89 I CB 1.782 39.801 38.000 0.030 0.000 1.264 89 I HN 0.599 nan 8.210 nan 0.000 0.438 90 W N 7.246 128.518 121.300 -0.046 0.000 2.471 90 W HA 0.377 5.058 4.660 0.035 0.000 0.318 90 W C -0.825 175.664 176.519 -0.050 0.000 1.034 90 W CA -0.837 56.469 57.345 -0.065 0.000 1.224 90 W CB 0.775 30.164 29.460 -0.119 0.000 1.335 90 W HN 0.439 nan 8.180 nan 0.000 0.452 91 H N 5.067 123.763 119.070 -0.623 0.000 2.700 91 H HA 0.440 5.018 4.556 0.037 0.000 0.269 91 H C 1.093 175.748 175.328 -1.122 0.000 1.222 91 H CA 0.260 55.895 56.048 -0.687 0.000 1.254 91 H CB 1.102 30.663 29.762 -0.334 0.000 1.413 91 H HN 0.648 nan 8.280 nan 0.000 0.507 92 A N 3.512 125.470 122.820 -1.436 0.000 2.076 92 A HA -0.139 4.203 4.320 0.037 0.000 0.220 92 A C 2.277 179.569 177.584 -0.486 0.000 1.160 92 A CA 1.464 52.656 52.037 -1.408 0.000 0.653 92 A CB -0.640 17.590 19.000 -1.284 0.000 0.801 92 A HN 0.854 nan 8.150 nan 0.000 0.455 93 G N 0.132 108.775 108.800 -0.263 0.000 2.575 93 G HA2 -0.211 3.772 3.960 0.037 0.000 0.215 93 G HA3 -0.211 3.772 3.960 0.037 0.000 0.215 93 G C 1.451 176.165 174.900 -0.310 0.000 1.262 93 G CA 0.894 45.866 45.100 -0.214 0.000 0.807 93 G HN 0.567 nan 8.290 nan 0.000 0.567 94 K N 0.663 120.701 120.400 -0.603 0.000 2.555 94 K HA 0.078 4.421 4.320 0.037 0.000 0.193 94 K C 0.637 177.117 176.600 -0.199 0.000 1.032 94 K CA 0.282 56.336 56.287 -0.387 0.000 1.004 94 K CB 0.085 32.297 32.500 -0.480 0.000 0.804 94 K HN 0.392 nan 8.250 nan 0.000 0.496 95 Q N 0.226 119.904 119.800 -0.203 0.000 2.457 95 Q HA -0.165 4.198 4.340 0.037 0.000 0.283 95 Q C -0.996 175.043 176.000 0.066 0.000 1.234 95 Q CA 0.267 56.056 55.803 -0.022 0.000 0.877 95 Q CB -1.668 27.195 28.738 0.208 0.000 1.250 95 Q HN 0.126 nan 8.270 nan 0.000 0.481 96 S N 0.592 116.285 115.700 -0.011 0.000 2.454 96 S HA 0.598 5.090 4.470 0.037 0.000 0.306 96 S C -0.660 174.068 174.600 0.214 0.000 1.100 96 S CA -0.798 57.447 58.200 0.075 0.000 1.087 96 S CB 1.640 64.837 63.200 -0.005 0.000 1.019 96 S HN 0.321 nan 8.310 nan 0.000 0.480 97 L N 4.034 125.405 121.223 0.247 0.000 2.305 97 L HA 0.562 4.925 4.340 0.037 0.000 0.284 97 L C -0.606 176.380 176.870 0.193 0.000 1.013 97 L CA -0.007 55.003 54.840 0.283 0.000 0.819 97 L CB 1.008 43.201 42.059 0.222 0.000 1.227 97 L HN 0.553 nan 8.230 nan 0.000 0.417 98 T N 6.507 121.148 114.554 0.146 0.000 2.824 98 T HA 0.623 4.995 4.350 0.037 0.000 0.280 98 T C -0.536 174.218 174.700 0.091 0.000 0.995 98 T CA -0.135 61.990 62.100 0.041 0.000 1.009 98 T CB 0.795 69.654 68.868 -0.015 0.000 0.955 98 T HN 0.459 nan 8.240 nan 0.000 0.452 99 F N 0.382 120.329 119.950 -0.004 0.000 2.603 99 F HA 0.886 5.432 4.527 0.032 0.000 0.317 99 F C -0.449 175.311 175.800 -0.067 0.000 1.066 99 F CA -1.232 56.738 58.000 -0.051 0.000 0.941 99 F CB 1.675 40.645 39.000 -0.049 0.000 1.291 99 F HN 0.443 nan 8.300 nan 0.000 0.472 100 S N 1.552 117.330 115.700 0.130 0.000 2.603 100 S HA 0.580 5.072 4.470 0.037 0.000 0.274 100 S C -2.225 172.412 174.600 0.063 0.000 1.168 100 S CA -0.392 57.848 58.200 0.067 0.000 0.963 100 S CB 0.481 63.666 63.200 -0.025 0.000 1.078 100 S HN 0.628 nan 8.310 nan 0.000 0.477 101 Y N 2.594 123.016 120.300 0.204 0.000 2.341 101 Y HA 0.614 5.180 4.550 0.028 0.000 0.337 101 Y C 0.586 176.548 175.900 0.104 0.000 1.014 101 Y CA -0.237 57.960 58.100 0.161 0.000 1.111 101 Y CB 2.044 40.613 38.460 0.181 0.000 1.194 101 Y HN 0.700 nan 8.280 nan 0.000 0.462 102 S N 3.291 119.139 115.700 0.246 0.000 2.541 102 S HA 0.711 5.204 4.470 0.037 0.000 0.280 102 S C -1.110 173.576 174.600 0.144 0.000 1.112 102 S CA -0.863 57.429 58.200 0.155 0.000 0.925 102 S CB 1.100 64.354 63.200 0.090 0.000 1.067 102 S HN 0.530 nan 8.310 nan 0.000 0.479 103 I N 2.958 123.594 120.570 0.110 0.000 2.342 103 I HA 0.272 4.464 4.170 0.037 0.000 0.291 103 I C -0.858 175.300 176.117 0.068 0.000 1.010 103 I CA -0.902 60.453 61.300 0.091 0.000 1.308 103 I CB 1.055 39.098 38.000 0.072 0.000 1.400 103 I HN 0.419 nan 8.210 nan 0.000 0.488 104 L N 7.168 128.429 121.223 0.065 0.000 2.265 104 L HA 0.489 4.852 4.340 0.037 0.000 0.289 104 L C -0.114 176.780 176.870 0.041 0.000 1.033 104 L CA -0.272 54.597 54.840 0.049 0.000 0.814 104 L CB 0.377 42.465 42.059 0.049 0.000 1.203 104 L HN 0.623 nan 8.230 nan 0.000 0.423 105 E N 1.504 121.724 120.200 0.032 0.000 2.278 105 E HA 0.547 4.919 4.350 0.037 0.000 0.272 105 E C 0.375 176.987 176.600 0.021 0.000 0.890 105 E CA -0.293 56.122 56.400 0.026 0.000 0.770 105 E CB 2.407 32.120 29.700 0.023 0.000 1.212 105 E HN 0.708 nan 8.360 nan 0.000 0.415 106 G N 3.667 112.478 108.800 0.018 0.000 2.611 106 G HA2 -0.390 3.592 3.960 0.037 0.000 0.301 106 G HA3 -0.390 3.592 3.960 0.037 0.000 0.301 106 G C 0.302 175.211 174.900 0.016 0.000 1.233 106 G CA 0.832 45.941 45.100 0.015 0.000 0.993 106 G HN 0.672 nan 8.290 nan 0.000 0.553 107 D N 0.898 121.307 120.400 0.014 0.000 2.349 107 D HA 0.349 5.011 4.640 0.037 0.000 0.214 107 D C 1.436 177.745 176.300 0.014 0.000 1.063 107 D CA 1.072 55.080 54.000 0.013 0.000 0.847 107 D CB 0.356 41.163 40.800 0.011 0.000 0.933 107 D HN 0.681 nan 8.370 nan 0.000 0.513 108 T N -1.437 113.127 114.554 0.016 0.000 2.902 108 T HA 0.442 4.814 4.350 0.037 0.000 0.280 108 T C -0.143 174.571 174.700 0.023 0.000 0.992 108 T CA -0.808 61.303 62.100 0.018 0.000 1.015 108 T CB 1.943 70.822 68.868 0.018 0.000 1.044 108 T HN -0.011 nan 8.240 nan 0.000 0.520 109 E N 1.165 121.379 120.200 0.023 0.000 2.448 109 E HA 0.307 4.679 4.350 0.037 0.000 0.288 109 E C -0.890 175.729 176.600 0.032 0.000 0.936 109 E CA -0.678 55.740 56.400 0.030 0.000 0.809 109 E CB 0.965 30.680 29.700 0.025 0.000 1.408 109 E HN 0.662 nan 8.360 nan 0.000 0.393 110 R N 1.728 122.252 120.500 0.040 0.000 2.486 110 R HA 0.424 4.786 4.340 0.037 0.000 0.286 110 R C -0.384 175.950 176.300 0.057 0.000 0.999 110 R CA -0.675 55.449 56.100 0.041 0.000 0.993 110 R CB 1.676 32.000 30.300 0.039 0.000 1.084 110 R HN 0.334 nan 8.270 nan 0.000 0.487 111 T N 1.424 116.009 114.554 0.052 0.000 2.851 111 T HA 0.187 4.559 4.350 0.037 0.000 0.298 111 T C 0.917 175.670 174.700 0.088 0.000 0.977 111 T CA -0.202 61.940 62.100 0.070 0.000 1.126 111 T CB 1.571 70.464 68.868 0.041 0.000 0.916 111 T HN 0.759 nan 8.240 nan 0.000 0.529 112 A N 3.115 126.016 122.820 0.135 0.000 1.993 112 A HA 0.487 4.829 4.320 0.037 0.000 0.207 112 A C 1.019 178.703 177.584 0.167 0.000 1.224 112 A CA 0.330 52.450 52.037 0.138 0.000 0.749 112 A CB 0.183 19.265 19.000 0.136 0.000 0.884 112 A HN 0.897 nan 8.150 nan 0.000 0.467 113 S N -1.483 114.341 115.700 0.207 0.000 2.578 113 S HA 0.634 5.126 4.470 0.037 0.000 0.272 113 S C -0.747 173.965 174.600 0.187 0.000 1.145 113 S CA 0.184 58.478 58.200 0.156 0.000 0.835 113 S CB 1.147 64.476 63.200 0.213 0.000 1.104 113 S HN 1.415 nan 8.310 nan 0.000 0.458 114 S N -0.159 115.500 115.700 -0.068 0.000 2.588 114 S HA 1.010 5.502 4.470 0.037 0.000 0.269 114 S C -0.183 173.885 174.600 -0.886 0.000 1.157 114 S CA -0.428 57.487 58.200 -0.476 0.000 0.824 114 S CB 0.942 63.961 63.200 -0.302 0.000 1.126 114 S HN 2.404 nan 8.310 nan 0.000 0.464 115 G N 0.013 107.932 108.800 -1.467 0.000 2.356 115 G HA2 0.519 4.501 3.960 0.037 0.000 0.294 115 G HA3 0.519 4.501 3.960 0.037 0.000 0.294 115 G C -2.283 172.269 174.900 -0.581 0.000 1.423 115 G CA -0.832 43.762 45.100 -0.842 0.000 0.806 115 G HN 0.796 nan 8.290 nan 0.000 0.527 116 K N -0.072 120.225 120.400 -0.171 0.000 2.345 116 K HA 0.778 5.120 4.320 0.037 0.000 0.255 116 K C -0.957 175.698 176.600 0.092 0.000 0.934 116 K CA -0.775 55.495 56.287 -0.028 0.000 0.801 116 K CB 1.443 33.918 32.500 -0.042 0.000 1.137 116 K HN 0.425 nan 8.250 nan 0.000 0.424 117 I N 3.489 124.149 120.570 0.149 0.000 2.569 117 I HA 0.363 4.555 4.170 0.037 0.000 0.296 117 I C -0.446 175.710 176.117 0.065 0.000 1.028 117 I CA -1.196 60.187 61.300 0.138 0.000 1.082 117 I CB 1.965 40.117 38.000 0.253 0.000 1.264 117 I HN 0.408 nan 8.210 nan 0.000 0.429 118 K N 6.418 126.796 120.400 -0.035 0.000 2.156 118 K HA 0.668 5.011 4.320 0.037 0.000 0.271 118 K C -0.825 175.758 176.600 -0.029 0.000 0.995 118 K CA -0.498 55.780 56.287 -0.015 0.000 0.890 118 K CB 1.857 34.328 32.500 -0.049 0.000 1.073 118 K HN 0.484 nan 8.250 nan 0.000 0.454 119 L N 0.892 122.194 121.223 0.131 0.000 2.303 119 L HA 0.593 4.955 4.340 0.037 0.000 0.266 119 L C 0.042 177.165 176.870 0.421 0.000 1.011 119 L CA -0.881 54.100 54.840 0.235 0.000 0.818 119 L CB 2.221 44.445 42.059 0.274 0.000 1.326 119 L HN 0.517 nan 8.230 nan 0.000 0.435 120 T N -0.001 114.788 114.554 0.392 0.000 2.909 120 T HA 0.392 4.764 4.350 0.037 0.000 0.299 120 T C -2.731 171.924 174.700 -0.076 0.000 1.073 120 T CA -1.376 60.853 62.100 0.216 0.000 0.999 120 T CB 2.230 71.136 68.868 0.065 0.000 1.098 120 T HN 0.232 nan 8.240 nan 0.000 0.477 121 P HA 0.161 nan 4.420 nan 0.000 0.264 121 P C -0.389 176.691 177.300 -0.367 0.000 1.193 121 P CA -0.066 62.532 63.100 -0.836 0.000 0.763 121 P CB 0.128 31.398 31.700 -0.715 0.000 0.810 122 I N 4.618 125.008 120.570 -0.301 0.000 2.556 122 I HA 0.052 4.244 4.170 0.037 0.000 0.284 122 I C 1.224 177.268 176.117 -0.121 0.000 1.114 122 I CA 0.068 61.286 61.300 -0.136 0.000 1.418 122 I CB -0.290 37.662 38.000 -0.080 0.000 1.394 122 I HN 0.506 nan 8.210 nan 0.000 0.552 123 M N 2.901 122.455 119.600 -0.077 0.000 2.297 123 M HA -0.235 4.267 4.480 0.037 0.000 0.200 123 M C 0.231 176.483 176.300 -0.080 0.000 0.414 123 M CA 0.941 56.205 55.300 -0.061 0.000 0.449 123 M CB -1.972 30.599 32.600 -0.048 0.000 1.436 123 M HN 0.889 nan 8.290 nan 0.000 0.912 124 E N 0.000 120.141 120.200 -0.098 0.000 2.725 124 E HA 0.000 4.372 4.350 0.037 0.000 0.291 124 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 124 E CB 0.000 29.605 29.700 -0.159 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440