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 1vsp_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 I N 1.044 121.689 120.570 0.125 0.000 2.686 2 I HA 0.712 4.882 4.170 0.000 0.000 0.295 2 I C -1.059 175.171 176.117 0.189 0.000 1.114 2 I CA -0.191 61.184 61.300 0.125 0.000 1.038 2 I CB 2.208 40.249 38.000 0.069 0.000 1.238 2 I HN 0.702 nan 8.210 nan 0.000 0.420 3 Q N 7.478 127.330 119.800 0.088 0.000 2.340 3 Q HA 0.494 4.834 4.340 0.000 0.000 0.268 3 Q C -2.739 173.253 176.000 -0.012 0.000 1.031 3 Q CA -1.972 53.841 55.803 0.015 0.000 0.804 3 Q CB 2.741 31.480 28.738 0.003 0.000 1.286 3 Q HN 0.278 nan 8.270 nan 0.000 0.448 4 P HA 0.062 nan 4.420 nan 0.000 0.266 4 P C -0.288 177.002 177.300 -0.015 0.000 1.419 4 P CA 0.442 63.530 63.100 -0.021 0.000 1.112 4 P CB 0.449 32.130 31.700 -0.032 0.000 1.438 5 Q N 0.540 120.340 119.800 0.001 0.000 1.530 5 Q HA -0.016 4.324 4.340 0.000 0.000 0.125 5 Q C -0.515 175.506 176.000 0.034 0.000 0.752 5 Q CA 0.383 56.197 55.803 0.019 0.000 0.591 5 Q CB -1.244 27.496 28.738 0.004 0.000 1.026 5 Q HN 0.243 nan 8.270 nan 0.000 0.351 6 T N 0.368 114.928 114.554 0.011 0.000 2.729 6 T HA 0.387 4.737 4.350 0.000 0.000 0.298 6 T C 0.184 174.979 174.700 0.159 0.000 1.013 6 T CA -0.017 62.065 62.100 -0.030 0.000 0.957 6 T CB 0.241 69.073 68.868 -0.061 0.000 1.130 6 T HN 0.214 nan 8.240 nan 0.000 0.526 7 Y N -0.029 120.262 120.300 -0.015 0.000 2.354 7 Y HA 0.541 5.091 4.550 0.000 0.000 0.322 7 Y C -0.034 175.846 175.900 -0.035 0.000 1.253 7 Y CA -1.497 56.589 58.100 -0.023 0.000 1.272 7 Y CB 0.829 39.277 38.460 -0.021 0.000 1.255 7 Y HN 0.022 nan 8.280 nan 0.000 0.500 8 L N 1.568 122.863 121.223 0.118 0.000 2.434 8 L HA 0.344 4.684 4.340 0.000 0.000 0.260 8 L C -0.715 176.133 176.870 -0.037 0.000 0.983 8 L CA -1.085 53.767 54.840 0.019 0.000 0.820 8 L CB 1.848 43.904 42.059 -0.004 0.000 1.361 8 L HN 0.746 nan 8.230 nan 0.000 0.410 9 E N 0.588 120.737 120.200 -0.085 0.000 2.235 9 E HA 0.605 4.955 4.350 0.000 0.000 0.265 9 E C -0.526 175.924 176.600 -0.249 0.000 0.940 9 E CA -0.892 55.413 56.400 -0.160 0.000 0.819 9 E CB 1.653 31.249 29.700 -0.173 0.000 1.206 9 E HN 0.293 nan 8.360 nan 0.000 0.409 10 V N -0.308 119.389 119.914 -0.362 0.000 2.599 10 V HA 0.440 4.560 4.120 0.000 0.000 0.300 10 V C 0.664 176.332 176.094 -0.710 0.000 1.034 10 V CA 0.334 62.371 62.300 -0.439 0.000 1.115 10 V CB 0.281 31.898 31.823 -0.343 0.000 0.934 10 V HN 0.905 nan 8.190 nan 0.000 0.485 11 A N 3.021 125.719 122.820 -0.204 0.000 2.603 11 A HA 0.438 4.758 4.320 0.000 0.000 0.277 11 A C 0.259 178.004 177.584 0.268 0.000 1.158 11 A CA 0.338 52.412 52.037 0.061 0.000 0.962 11 A CB -0.159 18.829 19.000 -0.021 0.000 1.189 11 A HN 1.062 nan 8.150 nan 0.000 0.552 12 D N -0.645 119.922 120.400 0.279 0.000 2.717 12 D HA 0.249 4.889 4.640 0.000 0.000 0.223 12 D C -2.130 174.312 176.300 0.236 0.000 1.240 12 D CA -0.400 53.727 54.000 0.213 0.000 0.801 12 D CB 0.839 41.689 40.800 0.083 0.000 1.556 12 D HN -0.126 nan 8.370 nan 0.000 0.462 13 N N 0.442 119.231 118.700 0.149 0.000 2.549 13 N HA 0.527 5.267 4.740 0.000 0.000 0.281 13 N C -1.510 174.028 175.510 0.046 0.000 1.084 13 N CA -0.251 52.865 53.050 0.110 0.000 0.862 13 N CB 1.949 40.494 38.487 0.096 0.000 1.333 13 N HN 0.359 nan 8.380 nan 0.000 0.523 14 T N 0.163 114.740 114.554 0.039 0.000 3.867 14 T HA 0.434 4.784 4.350 0.000 0.000 0.308 14 T C 0.878 175.588 174.700 0.017 0.000 0.716 14 T CA -0.213 61.899 62.100 0.020 0.000 1.031 14 T CB 0.677 69.553 68.868 0.014 0.000 1.062 14 T HN 0.630 nan 8.240 nan 0.000 0.482 15 G N 2.060 110.869 108.800 0.015 0.000 2.284 15 G HA2 -0.033 3.927 3.960 0.000 0.000 0.261 15 G HA3 -0.033 3.927 3.960 0.000 0.000 0.261 15 G C 0.251 175.158 174.900 0.012 0.000 0.997 15 G CA 0.175 45.281 45.100 0.011 0.000 0.621 15 G HN 1.433 nan 8.290 nan 0.000 0.534 16 A N -0.695 122.136 122.820 0.019 0.000 2.393 16 A HA 0.854 5.174 4.320 0.000 0.000 0.306 16 A C 0.787 178.390 177.584 0.032 0.000 1.050 16 A CA -0.097 51.950 52.037 0.016 0.000 0.724 16 A CB 1.184 20.189 19.000 0.008 0.000 1.248 16 A HN 0.239 nan 8.150 nan 0.000 0.424 17 R N 0.440 120.951 120.500 0.018 0.000 2.507 17 R HA 0.315 4.655 4.340 0.000 0.000 0.230 17 R C -0.334 175.951 176.300 -0.026 0.000 0.897 17 R CA 0.301 56.417 56.100 0.026 0.000 1.006 17 R CB 0.043 30.366 30.300 0.037 0.000 1.341 17 R HN 0.632 nan 8.270 nan 0.000 0.604 18 K N 0.793 121.170 120.400 -0.039 0.000 2.600 18 K HA 0.434 4.754 4.320 0.000 0.000 0.262 18 K C -1.284 175.280 176.600 -0.060 0.000 0.935 18 K CA -0.523 55.724 56.287 -0.065 0.000 0.866 18 K CB 1.250 33.707 32.500 -0.071 0.000 1.354 18 K HN 0.050 nan 8.250 nan 0.000 0.419 19 I N -0.602 119.930 120.570 -0.063 0.000 3.560 19 I HA 0.676 4.846 4.170 0.000 0.000 0.308 19 I C -1.408 174.680 176.117 -0.048 0.000 1.202 19 I CA -1.425 59.842 61.300 -0.054 0.000 1.023 19 I CB 2.065 40.044 38.000 -0.034 0.000 1.347 19 I HN 0.697 nan 8.210 nan 0.000 0.467 20 M N 1.524 121.110 119.600 -0.022 0.000 2.520 20 M HA 0.583 5.063 4.480 0.000 0.000 0.283 20 M C -0.756 175.562 176.300 0.030 0.000 1.237 20 M CA -0.661 54.654 55.300 0.025 0.000 0.885 20 M CB 1.884 34.501 32.600 0.027 0.000 1.727 20 M HN 0.889 nan 8.290 nan 0.000 0.468 21 C N 2.335 121.665 119.300 0.050 0.000 2.574 21 C HA 0.775 5.235 4.460 0.000 0.000 0.335 21 C C 1.046 176.050 174.990 0.024 0.000 1.493 21 C CA -0.015 59.020 59.018 0.029 0.000 2.217 21 C CB 0.398 28.154 27.740 0.026 0.000 2.056 21 C HN 1.051 nan 8.230 nan 0.000 0.607 22 I N -1.248 119.329 120.570 0.012 0.000 3.474 22 I HA 0.517 4.687 4.170 0.000 0.000 0.278 22 I C 0.226 176.342 176.117 -0.001 0.000 0.889 22 I CA -0.745 60.559 61.300 0.006 0.000 2.435 22 I CB -0.342 37.660 38.000 0.003 0.000 1.593 22 I HN 0.648 nan 8.210 nan 0.000 0.477 23 R N 0.774 121.272 120.500 -0.003 0.000 2.803 23 R HA 0.681 5.021 4.340 0.000 0.000 0.276 23 R C -0.805 175.493 176.300 -0.003 0.000 0.978 23 R CA -0.541 55.554 56.100 -0.008 0.000 0.939 23 R CB 2.979 33.273 30.300 -0.011 0.000 1.179 23 R HN 0.333 nan 8.270 nan 0.000 0.472 24 V N 2.945 122.856 119.914 -0.005 0.000 4.129 24 V HA 0.368 4.488 4.120 0.000 0.000 0.269 24 V C 0.413 176.511 176.094 0.007 0.000 1.086 24 V CA 0.020 62.322 62.300 0.004 0.000 0.790 24 V CB 0.908 32.735 31.823 0.008 0.000 1.195 24 V HN 0.793 nan 8.190 nan 0.000 0.397 25 L N -1.710 119.521 121.223 0.014 0.000 3.538 25 L HA 0.464 4.804 4.340 0.000 0.000 0.215 25 L C 0.910 177.790 176.870 0.016 0.000 1.337 25 L CA 0.101 54.951 54.840 0.016 0.000 1.992 25 L CB -0.357 41.716 42.059 0.024 0.000 2.062 25 L HN 0.775 nan 8.230 nan 0.000 0.828 26 K N -1.024 119.390 120.400 0.022 0.000 6.405 26 K HA -0.218 4.102 4.320 0.000 0.000 0.193 26 K C 0.675 177.285 176.600 0.015 0.000 1.477 26 K CA 0.882 57.182 56.287 0.021 0.000 0.758 26 K CB -1.885 30.629 32.500 0.023 0.000 0.576 26 K HN 0.665 nan 8.250 nan 0.000 0.536 27 G N -0.717 108.091 108.800 0.013 0.000 3.228 27 G HA2 0.356 4.316 3.960 0.000 0.000 0.245 27 G HA3 0.356 4.316 3.960 0.000 0.000 0.245 27 G C 0.428 175.332 174.900 0.007 0.000 1.051 27 G CA 1.405 46.510 45.100 0.009 0.000 0.809 27 G HN 1.316 nan 8.290 nan 0.000 0.531 28 S N -0.465 115.238 115.700 0.006 0.000 1.276 28 S HA -0.215 4.255 4.470 0.000 0.000 0.252 28 S C 1.202 175.803 174.600 0.000 0.000 0.687 28 S CA 0.756 58.958 58.200 0.003 0.000 0.993 28 S CB -2.030 61.172 63.200 0.002 0.000 1.001 28 S HN 0.637 nan 8.310 nan 0.000 0.488 29 N N 2.713 121.414 118.700 0.002 0.000 2.254 29 N HA 0.434 5.174 4.740 0.000 0.000 0.190 29 N C 0.746 176.255 175.510 -0.001 0.000 1.107 29 N CA 0.131 53.181 53.050 0.000 0.000 0.869 29 N CB 0.353 38.843 38.487 0.004 0.000 0.983 29 N HN 1.084 nan 8.380 nan 0.000 0.487 30 A N 1.966 124.788 122.820 0.004 0.000 2.422 30 A HA -0.183 4.137 4.320 0.000 0.000 0.299 30 A C 0.897 178.474 177.584 -0.012 0.000 0.872 30 A CA 0.532 52.573 52.037 0.007 0.000 1.207 30 A CB -0.079 18.925 19.000 0.007 0.000 0.708 30 A HN 0.439 nan 8.150 nan 0.000 0.356 31 K N 2.061 122.469 120.400 0.013 0.000 2.051 31 K HA 0.099 4.419 4.320 0.000 0.000 0.212 31 K C 0.659 177.188 176.600 -0.119 0.000 1.032 31 K CA 1.244 57.508 56.287 -0.039 0.000 0.982 31 K CB -0.204 32.375 32.500 0.131 0.000 1.002 31 K HN 0.747 nan 8.250 nan 0.000 0.452 32 Y N -0.358 119.941 120.300 -0.001 0.000 3.052 32 Y HA 0.446 4.996 4.550 -0.000 0.000 0.468 32 Y C 0.193 176.092 175.900 -0.001 0.000 1.283 32 Y CA -0.296 57.802 58.100 -0.003 0.000 1.807 32 Y CB 0.059 38.516 38.460 -0.004 0.000 1.580 32 Y HN 0.381 nan 8.280 nan 0.000 0.782 33 A N -1.349 121.596 122.820 0.209 0.000 2.517 33 A HA 0.605 4.925 4.320 0.000 0.000 0.296 33 A C -1.057 176.569 177.584 0.069 0.000 0.983 33 A CA -0.351 51.747 52.037 0.102 0.000 0.634 33 A CB 0.415 19.455 19.000 0.067 0.000 1.341 33 A HN 0.455 nan 8.150 nan 0.000 0.438 34 T N -0.289 114.291 114.554 0.043 0.000 2.731 34 T HA 0.688 5.038 4.350 0.000 0.000 0.300 34 T C 0.172 174.882 174.700 0.015 0.000 1.283 34 T CA -0.035 62.079 62.100 0.023 0.000 1.005 34 T CB 1.011 69.891 68.868 0.020 0.000 1.420 34 T HN 2.193 nan 8.240 nan 0.000 0.503 35 V N 0.071 119.984 119.914 -0.002 0.000 2.928 35 V HA 0.458 4.578 4.120 0.000 0.000 0.307 35 V C 1.215 177.329 176.094 0.033 0.000 1.105 35 V CA 0.890 63.186 62.300 -0.006 0.000 1.223 35 V CB -0.329 31.474 31.823 -0.033 0.000 0.930 35 V HN 1.768 nan 8.190 nan 0.000 0.499 36 G N 1.840 110.676 108.800 0.061 0.000 2.131 36 G HA2 -0.143 3.817 3.960 0.000 0.000 0.223 36 G HA3 -0.143 3.817 3.960 0.000 0.000 0.223 36 G C -0.292 174.695 174.900 0.145 0.000 0.990 36 G CA 0.206 45.383 45.100 0.129 0.000 0.671 36 G HN 1.071 nan 8.290 nan 0.000 0.521 37 D N -1.309 119.152 120.400 0.102 0.000 2.559 37 D HA 0.715 5.355 4.640 0.000 0.000 0.250 37 D C -0.407 175.933 176.300 0.067 0.000 1.135 37 D CA -0.368 53.687 54.000 0.092 0.000 0.955 37 D CB 2.416 43.251 40.800 0.058 0.000 1.442 37 D HN 0.161 nan 8.370 nan 0.000 0.471 38 V N 1.446 121.398 119.914 0.063 0.000 2.823 38 V HA 0.501 4.621 4.120 0.000 0.000 0.312 38 V C -0.035 176.073 176.094 0.025 0.000 1.072 38 V CA -0.712 61.611 62.300 0.038 0.000 0.937 38 V CB 2.133 33.992 31.823 0.060 0.000 1.013 38 V HN 0.470 nan 8.190 nan 0.000 0.430 39 I N 2.222 122.798 120.570 0.010 0.000 3.595 39 I HA 0.870 5.040 4.170 0.000 0.000 0.289 39 I C -0.884 175.236 176.117 0.004 0.000 1.145 39 I CA -1.196 60.108 61.300 0.007 0.000 1.071 39 I CB 1.878 39.880 38.000 0.003 0.000 1.364 39 I HN 0.350 nan 8.210 nan 0.000 0.486 40 V N 0.063 119.979 119.914 0.003 0.000 2.971 40 V HA 0.950 5.070 4.120 0.000 0.000 0.309 40 V C -0.122 175.973 176.094 0.000 0.000 1.130 40 V CA -0.210 62.091 62.300 0.001 0.000 0.964 40 V CB 1.018 32.842 31.823 0.003 0.000 1.029 40 V HN 1.344 nan 8.190 nan 0.000 0.427 41 A N 2.198 125.018 122.820 -0.001 0.000 2.568 41 A HA 1.023 5.343 4.320 0.000 0.000 0.291 41 A C -0.622 176.960 177.584 -0.003 0.000 1.159 41 A CA -0.147 51.890 52.037 -0.001 0.000 0.679 41 A CB 2.000 20.998 19.000 -0.003 0.000 1.285 41 A HN 1.587 nan 8.150 nan 0.000 0.428 42 S N -0.228 115.470 115.700 -0.005 0.000 2.557 42 S HA 0.641 5.111 4.470 0.000 0.000 0.291 42 S C -0.363 174.228 174.600 -0.015 0.000 1.116 42 S CA -0.604 57.591 58.200 -0.008 0.000 0.992 42 S CB 0.840 64.036 63.200 -0.006 0.000 1.028 42 S HN 1.187 nan 8.310 nan 0.000 0.484 43 V N 3.524 123.429 119.914 -0.016 0.000 3.139 43 V HA 0.217 4.337 4.120 0.000 0.000 0.307 43 V C 1.029 177.105 176.094 -0.031 0.000 1.095 43 V CA 0.121 62.408 62.300 -0.022 0.000 1.160 43 V CB 0.471 32.284 31.823 -0.016 0.000 1.003 43 V HN 1.088 nan 8.190 nan 0.000 0.489 44 K N 0.765 121.141 120.400 -0.040 0.000 2.585 44 K HA 0.233 4.553 4.320 0.000 0.000 0.198 44 K C -0.053 176.520 176.600 -0.044 0.000 1.403 44 K CA -0.023 56.233 56.287 -0.052 0.000 1.021 44 K CB 0.753 33.203 32.500 -0.082 0.000 1.558 44 K HN 0.765 nan 8.250 nan 0.000 0.524 45 E N 0.790 120.966 120.200 -0.039 0.000 2.290 45 E HA 0.665 5.015 4.350 0.000 0.000 0.274 45 E C -1.792 174.798 176.600 -0.017 0.000 0.889 45 E CA -0.831 55.553 56.400 -0.028 0.000 0.760 45 E CB 2.221 31.901 29.700 -0.033 0.000 1.206 45 E HN 0.177 nan 8.360 nan 0.000 0.419 46 A N 3.889 126.704 122.820 -0.008 0.000 2.590 46 A HA 0.459 4.779 4.320 0.000 0.000 0.296 46 A C -1.418 176.168 177.584 0.003 0.000 1.050 46 A CA -0.874 51.164 52.037 0.001 0.000 0.697 46 A CB 0.783 19.783 19.000 0.000 0.000 1.277 46 A HN 0.534 nan 8.150 nan 0.000 0.411 47 I N 2.534 123.109 120.570 0.009 0.000 2.494 47 I HA 0.142 4.312 4.170 0.000 0.000 0.289 47 I C -1.500 174.620 176.117 0.005 0.000 1.106 47 I CA -1.387 59.917 61.300 0.007 0.000 1.369 47 I CB 0.567 38.573 38.000 0.010 0.000 1.410 47 I HN 0.386 nan 8.210 nan 0.000 0.523 48 P HA -0.141 nan 4.420 nan 0.000 0.216 48 P C 0.798 178.099 177.300 0.001 0.000 1.150 48 P CA 1.087 64.188 63.100 0.001 0.000 0.837 48 P CB 0.029 31.729 31.700 -0.001 0.000 0.786 49 R N -0.042 120.458 120.500 0.002 0.000 4.218 49 R HA 0.195 4.535 4.340 0.000 0.000 0.208 49 R C 1.039 177.340 176.300 0.002 0.000 2.100 49 R CA 0.919 57.019 56.100 0.001 0.000 1.727 49 R CB -1.595 28.705 30.300 0.001 0.000 1.186 49 R HN 0.215 nan 8.270 nan 0.000 0.645 50 G N -1.346 107.456 108.800 0.003 0.000 2.641 50 G HA2 0.470 4.430 3.960 0.000 0.000 0.211 50 G HA3 0.470 4.430 3.960 0.000 0.000 0.211 50 G C 0.044 174.946 174.900 0.003 0.000 1.338 50 G CA 0.550 45.652 45.100 0.003 0.000 0.572 50 G HN 0.675 nan 8.290 nan 0.000 1.023 51 A N -1.659 121.163 122.820 0.003 0.000 2.548 51 A HA 0.444 4.764 4.320 0.000 0.000 0.264 51 A C -0.009 177.576 177.584 0.002 0.000 1.026 51 A CA 0.016 52.054 52.037 0.002 0.000 0.531 51 A CB -1.017 17.985 19.000 0.002 0.000 1.654 51 A HN 1.784 nan 8.150 nan 0.000 0.793 52 V N 0.438 120.353 119.914 0.001 0.000 5.580 52 V HA -0.107 4.013 4.120 0.000 0.000 0.301 52 V C 0.180 176.273 176.094 -0.002 0.000 0.703 52 V CA 2.324 64.624 62.300 0.000 0.000 1.110 52 V CB -1.932 29.892 31.823 0.002 0.000 1.297 52 V HN 1.625 nan 8.190 nan 0.000 0.440 53 K N 2.194 122.592 120.400 -0.004 0.000 2.512 53 K HA 0.605 4.925 4.320 0.000 0.000 0.263 53 K C 0.199 176.793 176.600 -0.009 0.000 0.966 53 K CA -1.072 55.211 56.287 -0.006 0.000 0.851 53 K CB 1.744 34.241 32.500 -0.005 0.000 1.395 53 K HN 0.179 nan 8.250 nan 0.000 0.440 54 E N 0.350 120.542 120.200 -0.013 0.000 1.733 54 E HA -0.298 4.052 4.350 0.000 0.000 0.179 54 E C 0.411 177.003 176.600 -0.014 0.000 1.225 54 E CA 1.237 57.627 56.400 -0.016 0.000 0.609 54 E CB -1.322 28.369 29.700 -0.016 0.000 1.032 54 E HN 0.985 nan 8.360 nan 0.000 0.285 55 G N 0.360 109.153 108.800 -0.012 0.000 2.902 55 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 55 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 55 G C -0.240 174.656 174.900 -0.007 0.000 0.976 55 G CA -0.417 44.677 45.100 -0.009 0.000 0.794 55 G HN 0.277 nan 8.290 nan 0.000 0.557 56 D N 1.301 121.698 120.400 -0.006 0.000 2.417 56 D HA 0.296 4.936 4.640 0.000 0.000 0.250 56 D C 0.180 176.478 176.300 -0.004 0.000 1.166 56 D CA 0.336 54.334 54.000 -0.004 0.000 0.881 56 D CB 2.618 43.416 40.800 -0.004 0.000 1.164 56 D HN 0.115 nan 8.370 nan 0.000 0.467 57 V N 3.845 123.758 119.914 -0.003 0.000 2.607 57 V HA 0.391 4.511 4.120 0.000 0.000 0.289 57 V C -0.102 175.992 176.094 -0.001 0.000 1.053 57 V CA -0.015 62.284 62.300 -0.002 0.000 0.996 57 V CB 1.294 33.116 31.823 -0.001 0.000 0.995 57 V HN 0.381 nan 8.190 nan 0.000 0.476 58 V N 3.800 123.714 119.914 -0.002 0.000 3.242 58 V HA 0.603 4.723 4.120 0.000 0.000 0.298 58 V C -0.851 175.243 176.094 -0.001 0.000 1.352 58 V CA -1.326 60.973 62.300 -0.001 0.000 1.052 58 V CB 2.135 33.956 31.823 -0.002 0.000 1.101 58 V HN 0.816 nan 8.190 nan 0.000 0.446 59 K N 1.674 122.074 120.400 0.000 0.000 2.184 59 K HA 0.719 5.039 4.320 0.000 0.000 0.259 59 K C 0.325 176.920 176.600 -0.008 0.000 1.119 59 K CA 0.398 56.686 56.287 0.001 0.000 0.991 59 K CB 0.758 33.264 32.500 0.009 0.000 1.522 59 K HN 1.128 nan 8.250 nan 0.000 0.405 60 A N 2.677 125.489 122.820 -0.013 0.000 2.668 60 A HA 0.349 4.669 4.320 0.000 0.000 0.223 60 A C 0.079 177.637 177.584 -0.043 0.000 1.896 60 A CA 0.233 52.254 52.037 -0.027 0.000 0.922 60 A CB 0.151 19.135 19.000 -0.026 0.000 1.713 60 A HN 0.901 nan 8.150 nan 0.000 0.750 61 V N -1.174 118.707 119.914 -0.055 0.000 2.859 61 V HA 0.400 4.520 4.120 0.000 0.000 0.276 61 V C -0.788 175.261 176.094 -0.076 0.000 1.496 61 V CA -0.756 61.498 62.300 -0.078 0.000 0.929 61 V CB 0.979 32.710 31.823 -0.153 0.000 1.147 61 V HN 0.895 nan 8.190 nan 0.000 0.449 62 V N 7.059 126.941 119.914 -0.053 0.000 3.139 62 V HA 0.632 4.752 4.120 0.000 0.000 0.307 62 V C 0.715 176.761 176.094 -0.080 0.000 1.095 62 V CA 1.159 63.427 62.300 -0.054 0.000 1.160 62 V CB 1.032 32.840 31.823 -0.025 0.000 1.003 62 V HN 1.377 nan 8.190 nan 0.000 0.489 63 V N 0.431 120.282 119.914 -0.104 0.000 3.266 63 V HA 0.388 4.508 4.120 0.000 0.000 0.313 63 V C -0.230 175.721 176.094 -0.239 0.000 1.686 63 V CA -1.234 60.977 62.300 -0.149 0.000 0.954 63 V CB 0.958 32.694 31.823 -0.145 0.000 0.984 63 V HN 0.889 nan 8.190 nan 0.000 0.486 64 R N 1.634 121.900 120.500 -0.389 0.000 4.082 64 R HA -0.005 4.335 4.340 0.000 0.000 0.210 64 R C 0.106 176.111 176.300 -0.492 0.000 0.488 64 R CA 0.849 56.485 56.100 -0.772 0.000 0.946 64 R CB -1.473 28.369 30.300 -0.763 0.000 0.976 64 R HN 0.948 nan 8.270 nan 0.000 0.301 65 T N -0.197 114.109 114.554 -0.413 0.000 2.918 65 T HA 0.218 4.568 4.350 0.000 0.000 0.283 65 T C 0.812 175.550 174.700 0.063 0.000 1.001 65 T CA -1.172 60.865 62.100 -0.106 0.000 1.041 65 T CB 1.800 70.643 68.868 -0.042 0.000 1.028 65 T HN 0.452 nan 8.240 nan 0.000 0.511 66 K N 0.518 120.953 120.400 0.058 0.000 2.589 66 K HA 0.058 4.378 4.320 0.000 0.000 0.192 66 K C 0.487 177.140 176.600 0.089 0.000 1.029 66 K CA 0.419 56.758 56.287 0.086 0.000 1.031 66 K CB -0.351 32.170 32.500 0.036 0.000 0.821 66 K HN 0.802 nan 8.250 nan 0.000 0.502 67 K N -0.162 120.298 120.400 0.101 0.000 2.409 67 K HA 0.221 4.541 4.320 0.000 0.000 0.252 67 K C -0.292 176.383 176.600 0.126 0.000 1.036 67 K CA -0.962 55.373 56.287 0.079 0.000 0.871 67 K CB 0.740 33.260 32.500 0.032 0.000 1.374 67 K HN -0.197 nan 8.250 nan 0.000 0.459 68 E N 0.789 121.038 120.200 0.080 0.000 2.404 68 E HA -0.001 4.349 4.350 0.000 0.000 0.261 68 E C 0.480 177.140 176.600 0.099 0.000 1.074 68 E CA -0.431 56.022 56.400 0.088 0.000 0.917 68 E CB 1.394 31.116 29.700 0.037 0.000 0.965 68 E HN 0.390 nan 8.360 nan 0.000 0.433 69 V N 1.511 121.500 119.914 0.125 0.000 2.488 69 V HA -0.131 3.989 4.120 0.000 0.000 0.246 69 V C 0.641 176.770 176.094 0.058 0.000 1.046 69 V CA 2.170 64.535 62.300 0.107 0.000 1.053 69 V CB -0.943 30.968 31.823 0.148 0.000 0.679 69 V HN 0.985 nan 8.190 nan 0.000 0.458 70 K N -0.060 120.366 120.400 0.044 0.000 1.399 70 K HA -0.218 4.102 4.320 0.000 0.000 0.763 70 K C -0.238 176.377 176.600 0.025 0.000 2.532 70 K CA 1.265 57.567 56.287 0.025 0.000 1.659 70 K CB -0.389 32.120 32.500 0.015 0.000 2.789 70 K HN 0.655 nan 8.250 nan 0.000 0.162 71 R N 0.916 121.426 120.500 0.017 0.000 2.828 71 R HA 0.222 4.562 4.340 0.000 0.000 0.280 71 R C -2.239 174.067 176.300 0.010 0.000 1.020 71 R CA -0.622 55.488 56.100 0.016 0.000 0.855 71 R CB 1.054 31.365 30.300 0.019 0.000 1.278 71 R HN 0.565 nan 8.270 nan 0.000 0.495 72 P HA -0.001 nan 4.420 nan 0.000 0.250 72 P C -0.777 176.526 177.300 0.005 0.000 1.239 72 P CA 1.042 64.145 63.100 0.006 0.000 0.756 72 P CB -0.006 31.698 31.700 0.006 0.000 1.013 73 D N -2.328 118.076 120.400 0.006 0.000 3.629 73 D HA 0.284 4.924 4.640 0.000 0.000 0.306 73 D C 0.541 176.843 176.300 0.004 0.000 1.431 73 D CA -0.138 53.865 54.000 0.004 0.000 0.748 73 D CB -0.487 40.316 40.800 0.004 0.000 1.315 73 D HN 0.132 nan 8.370 nan 0.000 0.667 74 G N 0.342 109.144 108.800 0.004 0.000 2.801 74 G HA2 0.110 4.070 3.960 0.000 0.000 0.244 74 G HA3 0.110 4.070 3.960 0.000 0.000 0.244 74 G C 0.468 175.371 174.900 0.005 0.000 1.385 74 G CA 0.168 45.269 45.100 0.003 0.000 0.894 74 G HN 1.256 nan 8.290 nan 0.000 0.562 75 S N -2.586 113.115 115.700 0.003 0.000 3.829 75 S HA 0.171 4.641 4.470 0.000 0.000 0.293 75 S C 0.835 175.440 174.600 0.010 0.000 1.164 75 S CA 0.936 59.137 58.200 0.002 0.000 0.800 75 S CB -1.748 61.455 63.200 0.005 0.000 0.899 75 S HN 2.396 nan 8.310 nan 0.000 0.595 76 A N 0.889 123.714 122.820 0.009 0.000 2.311 76 A HA 0.834 5.154 4.320 0.000 0.000 0.272 76 A C 0.518 178.110 177.584 0.013 0.000 1.438 76 A CA 0.146 52.197 52.037 0.023 0.000 0.819 76 A CB 0.299 19.311 19.000 0.019 0.000 1.336 76 A HN 1.307 nan 8.150 nan 0.000 0.528 77 I N -1.083 119.505 120.570 0.030 0.000 2.748 77 I HA 0.185 4.355 4.170 0.000 0.000 0.283 77 I C -0.896 175.239 176.117 0.029 0.000 1.653 77 I CA -0.210 61.067 61.300 -0.038 0.000 1.093 77 I CB 1.150 39.062 38.000 -0.147 0.000 1.545 77 I HN 0.866 nan 8.210 nan 0.000 0.429 78 R N 7.199 127.683 120.500 -0.027 0.000 2.205 78 R HA 0.479 4.819 4.340 0.000 0.000 0.342 78 R C -1.413 174.893 176.300 0.010 0.000 1.058 78 R CA -0.320 55.814 56.100 0.057 0.000 0.904 78 R CB 0.454 30.768 30.300 0.023 0.000 1.089 78 R HN 0.325 nan 8.270 nan 0.000 0.471 79 F N 2.476 122.424 119.950 -0.004 0.000 2.418 79 F HA 0.097 4.624 4.527 -0.000 0.000 0.341 79 F C 1.149 176.947 175.800 -0.004 0.000 1.120 79 F CA -0.291 57.708 58.000 -0.002 0.000 1.232 79 F CB 1.089 40.088 39.000 -0.002 0.000 1.175 79 F HN 0.575 nan 8.300 nan 0.000 0.569 80 D N 0.665 121.155 120.400 0.151 0.000 2.348 80 D HA 0.066 4.706 4.640 0.000 0.000 0.248 80 D C -0.692 175.667 176.300 0.098 0.000 1.142 80 D CA 0.737 54.791 54.000 0.090 0.000 0.904 80 D CB -0.345 40.487 40.800 0.052 0.000 0.901 80 D HN 0.674 nan 8.370 nan 0.000 0.523 81 D N -2.936 117.545 120.400 0.135 0.000 2.879 81 D HA 0.292 4.932 4.640 0.000 0.000 0.346 81 D C -1.310 175.008 176.300 0.030 0.000 1.390 81 D CA -1.004 53.041 54.000 0.075 0.000 0.838 81 D CB 0.681 41.518 40.800 0.062 0.000 1.416 81 D HN -0.192 nan 8.370 nan 0.000 0.493 82 N N -1.270 117.422 118.700 -0.013 0.000 2.367 82 N HA 0.734 5.474 4.740 0.000 0.000 0.278 82 N C -1.601 173.862 175.510 -0.078 0.000 1.117 82 N CA -0.623 52.389 53.050 -0.062 0.000 0.867 82 N CB 2.357 40.820 38.487 -0.040 0.000 1.649 82 N HN 0.762 nan 8.380 nan 0.000 0.479 83 A N 0.677 123.430 122.820 -0.112 0.000 2.437 83 A HA 1.024 5.344 4.320 0.000 0.000 0.292 83 A C -1.338 176.182 177.584 -0.107 0.000 1.173 83 A CA -0.539 51.424 52.037 -0.124 0.000 0.785 83 A CB 1.477 20.390 19.000 -0.144 0.000 1.351 83 A HN 0.950 nan 8.150 nan 0.000 0.431 84 A N -0.692 122.063 122.820 -0.109 0.000 2.580 84 A HA 0.563 4.883 4.320 0.000 0.000 0.301 84 A C -0.436 177.103 177.584 -0.075 0.000 1.054 84 A CA -0.064 51.921 52.037 -0.086 0.000 0.751 84 A CB -0.075 18.885 19.000 -0.066 0.000 1.275 84 A HN 1.347 nan 8.150 nan 0.000 0.403 85 V N 1.540 121.413 119.914 -0.068 0.000 6.227 85 V HA 0.596 4.716 4.120 0.000 0.000 0.208 85 V C 0.253 176.324 176.094 -0.038 0.000 1.547 85 V CA -0.013 62.261 62.300 -0.044 0.000 0.816 85 V CB 0.125 31.913 31.823 -0.058 0.000 1.454 85 V HN 0.780 nan 8.190 nan 0.000 0.355 86 I N 0.769 121.315 120.570 -0.040 0.000 2.724 86 I HA 0.233 4.403 4.170 0.000 0.000 0.284 86 I C -1.650 174.446 176.117 -0.035 0.000 1.388 86 I CA -0.231 61.052 61.300 -0.028 0.000 1.081 86 I CB 2.028 40.021 38.000 -0.011 0.000 1.368 86 I HN 0.218 nan 8.210 nan 0.000 0.429 87 I N 5.460 126.011 120.570 -0.032 0.000 2.291 87 I HA 0.150 4.320 4.170 0.000 0.000 0.290 87 I C 0.425 176.545 176.117 0.005 0.000 1.050 87 I CA -0.066 61.221 61.300 -0.022 0.000 1.245 87 I CB 0.788 38.782 38.000 -0.011 0.000 1.405 87 I HN 0.582 nan 8.210 nan 0.000 0.478 88 N N 6.515 125.219 118.700 0.008 0.000 2.406 88 N HA -0.024 4.716 4.740 0.000 0.000 0.265 88 N C 0.760 176.287 175.510 0.029 0.000 1.203 88 N CA 0.233 53.292 53.050 0.016 0.000 0.945 88 N CB 0.357 38.851 38.487 0.013 0.000 1.165 88 N HN 0.570 nan 8.380 nan 0.000 0.485 89 N N 2.453 121.171 118.700 0.030 0.000 1.020 89 N HA -0.446 4.294 4.740 0.000 0.000 0.149 89 N C 1.166 176.711 175.510 0.057 0.000 0.363 89 N CA 2.414 55.487 53.050 0.038 0.000 0.952 89 N CB -0.713 37.791 38.487 0.028 0.000 1.603 89 N HN 0.699 nan 8.380 nan 0.000 0.475 90 Q N -0.331 119.500 119.800 0.051 0.000 2.301 90 Q HA -0.300 4.040 4.340 0.000 0.000 0.255 90 Q C 0.665 176.730 176.000 0.108 0.000 1.077 90 Q CA 3.341 59.180 55.803 0.061 0.000 0.954 90 Q CB -0.203 28.565 28.738 0.050 0.000 0.981 90 Q HN 0.773 nan 8.270 nan 0.000 0.510 91 L N -3.125 118.178 121.223 0.134 0.000 5.456 91 L HA 0.305 4.645 4.340 0.000 0.000 0.554 91 L C -0.637 176.325 176.870 0.152 0.000 0.719 91 L CA 0.417 55.408 54.840 0.251 0.000 2.270 91 L CB -1.062 41.234 42.059 0.395 0.000 1.716 91 L HN 0.422 nan 8.230 nan 0.000 0.556 92 E N 4.577 124.827 120.200 0.083 0.000 2.282 92 E HA 0.361 4.711 4.350 0.000 0.000 0.247 92 E C -2.136 174.476 176.600 0.020 0.000 1.113 92 E CA -1.799 54.629 56.400 0.046 0.000 1.095 92 E CB 0.806 30.530 29.700 0.039 0.000 1.328 92 E HN 0.263 nan 8.360 nan 0.000 0.463 93 P HA -0.125 nan 4.420 nan 0.000 0.261 93 P C 0.163 177.457 177.300 -0.009 0.000 1.173 93 P CA 0.250 63.336 63.100 -0.022 0.000 0.760 93 P CB 0.555 32.215 31.700 -0.065 0.000 0.783 94 R N 2.525 123.022 120.500 -0.004 0.000 2.395 94 R HA -0.018 4.322 4.340 0.000 0.000 0.203 94 R C 0.913 177.214 176.300 0.001 0.000 1.076 94 R CA 0.294 56.395 56.100 0.000 0.000 1.059 94 R CB -0.665 29.636 30.300 0.003 0.000 0.860 94 R HN 0.609 nan 8.270 nan 0.000 0.476 95 G N 0.249 109.047 108.800 -0.003 0.000 2.444 95 G HA2 0.059 4.019 3.960 0.000 0.000 0.303 95 G HA3 0.059 4.019 3.960 0.000 0.000 0.303 95 G C 0.448 175.350 174.900 0.003 0.000 1.032 95 G CA -0.485 44.618 45.100 0.006 0.000 1.137 95 G HN 0.280 nan 8.290 nan 0.000 0.430 96 T N 0.015 114.571 114.554 0.003 0.000 3.163 96 T HA 0.274 4.624 4.350 0.000 0.000 0.252 96 T C 0.751 175.440 174.700 -0.018 0.000 1.056 96 T CA -0.249 61.847 62.100 -0.006 0.000 0.947 96 T CB 0.432 69.296 68.868 -0.007 0.000 1.016 96 T HN 0.255 nan 8.240 nan 0.000 0.554 97 R N 1.424 121.918 120.500 -0.010 0.000 2.513 97 R HA 0.537 4.877 4.340 0.000 0.000 0.301 97 R C -0.756 175.503 176.300 -0.070 0.000 0.968 97 R CA -0.801 55.266 56.100 -0.056 0.000 0.872 97 R CB 1.746 32.007 30.300 -0.064 0.000 1.177 97 R HN 0.179 nan 8.270 nan 0.000 0.444 98 V N 3.692 123.509 119.914 -0.161 0.000 3.051 98 V HA 0.444 4.564 4.120 0.000 0.000 0.306 98 V C -0.623 175.258 176.094 -0.355 0.000 1.083 98 V CA 0.537 62.746 62.300 -0.151 0.000 1.104 98 V CB 0.432 32.179 31.823 -0.126 0.000 1.027 98 V HN 0.610 nan 8.190 nan 0.000 0.483 99 F N 1.551 121.494 119.950 -0.012 0.000 3.215 99 F HA 0.646 5.173 4.527 -0.000 0.000 0.326 99 F C 0.834 176.633 175.800 -0.002 0.000 1.189 99 F CA -0.115 57.880 58.000 -0.008 0.000 0.905 99 F CB 0.652 39.645 39.000 -0.013 0.000 1.485 99 F HN 0.732 nan 8.300 nan 0.000 0.508 100 G N 1.298 110.286 108.800 0.313 0.000 2.568 100 G HA2 0.411 4.371 3.960 0.000 0.000 0.231 100 G HA3 0.411 4.371 3.960 0.000 0.000 0.231 100 G C -2.707 172.260 174.900 0.112 0.000 1.261 100 G CA -0.443 44.755 45.100 0.163 0.000 0.855 100 G HN 0.267 nan 8.290 nan 0.000 0.576 101 P HA 0.590 nan 4.420 nan 0.000 0.303 101 P C -0.761 176.595 177.300 0.093 0.000 1.350 101 P CA -0.588 62.557 63.100 0.075 0.000 0.880 101 P CB 1.810 33.550 31.700 0.066 0.000 1.018 102 V N -2.086 117.868 119.914 0.067 0.000 3.155 102 V HA 0.773 4.893 4.120 0.000 0.000 0.272 102 V C -0.911 175.193 176.094 0.017 0.000 1.639 102 V CA -0.946 61.408 62.300 0.090 0.000 1.006 102 V CB 0.883 32.774 31.823 0.112 0.000 1.244 102 V HN 0.850 nan 8.190 nan 0.000 0.458 103 A N 2.494 125.353 122.820 0.064 0.000 2.225 103 A HA 0.033 4.353 4.320 0.000 0.000 0.254 103 A C 0.606 178.218 177.584 0.046 0.000 1.329 103 A CA 0.499 52.556 52.037 0.033 0.000 0.692 103 A CB -0.869 18.096 19.000 -0.059 0.000 1.195 103 A HN 2.287 nan 8.150 nan 0.000 0.297 104 R N 0.810 121.348 120.500 0.064 0.000 2.823 104 R HA 0.138 4.478 4.340 0.000 0.000 0.250 104 R C 0.094 176.426 176.300 0.053 0.000 1.332 104 R CA 0.679 56.813 56.100 0.056 0.000 1.259 104 R CB -0.103 30.229 30.300 0.053 0.000 1.225 104 R HN 0.678 nan 8.270 nan 0.000 0.545 105 E N 0.292 120.525 120.200 0.054 0.000 2.372 105 E HA 0.063 4.413 4.350 0.000 0.000 0.201 105 E C 1.701 178.345 176.600 0.073 0.000 0.938 105 E CA 0.113 56.545 56.400 0.053 0.000 0.944 105 E CB -0.121 29.608 29.700 0.047 0.000 0.937 105 E HN 0.195 nan 8.360 nan 0.000 0.495 106 L N 1.371 122.653 121.223 0.099 0.000 2.141 106 L HA -0.006 4.334 4.340 0.000 0.000 0.209 106 L C 2.629 179.603 176.870 0.173 0.000 1.094 106 L CA 1.170 56.122 54.840 0.187 0.000 0.763 106 L CB -0.653 41.520 42.059 0.189 0.000 0.908 106 L HN 0.043 nan 8.230 nan 0.000 0.437 107 R N 0.397 120.964 120.500 0.111 0.000 2.115 107 R HA -0.214 4.126 4.340 0.000 0.000 0.239 107 R C 1.945 178.278 176.300 0.055 0.000 1.133 107 R CA 2.015 58.166 56.100 0.084 0.000 0.935 107 R CB -0.163 30.173 30.300 0.059 0.000 0.853 107 R HN 0.336 nan 8.270 nan 0.000 0.433 108 E N 0.176 120.399 120.200 0.039 0.000 2.371 108 E HA -0.068 4.282 4.350 0.000 0.000 0.194 108 E C 1.600 178.195 176.600 -0.009 0.000 1.012 108 E CA 0.402 56.810 56.400 0.013 0.000 0.860 108 E CB 0.107 29.816 29.700 0.014 0.000 0.811 108 E HN 0.257 nan 8.360 nan 0.000 0.502 109 K N 0.254 120.653 120.400 -0.001 0.000 2.504 109 K HA 0.017 4.337 4.320 0.000 0.000 0.195 109 K C 0.630 177.119 176.600 -0.185 0.000 1.036 109 K CA 0.630 56.885 56.287 -0.053 0.000 0.984 109 K CB 0.202 32.706 32.500 0.007 0.000 0.788 109 K HN 0.235 nan 8.250 nan 0.000 0.488 110 G N 1.359 110.067 108.800 -0.152 0.000 2.970 110 G HA2 -0.187 3.773 3.960 0.000 0.000 0.249 110 G HA3 -0.187 3.773 3.960 0.000 0.000 0.249 110 G C -0.472 174.196 174.900 -0.386 0.000 1.113 110 G CA -0.693 44.263 45.100 -0.240 0.000 1.119 110 G HN 0.146 nan 8.290 nan 0.000 0.552 111 F N 0.426 120.379 119.950 0.004 0.000 2.514 111 F HA 0.388 4.915 4.527 0.000 0.000 0.374 111 F C 1.614 177.418 175.800 0.006 0.000 1.532 111 F CA -0.917 57.086 58.000 0.005 0.000 1.082 111 F CB -0.099 38.904 39.000 0.004 0.000 1.610 111 F HN 0.196 nan 8.300 nan 0.000 0.531 112 M N -0.020 119.685 119.600 0.175 0.000 2.882 112 M HA -0.254 4.226 4.480 0.000 0.000 0.276 112 M C 2.251 178.608 176.300 0.095 0.000 1.060 112 M CA 2.091 57.455 55.300 0.106 0.000 1.072 112 M CB -0.825 31.816 32.600 0.068 0.000 1.214 112 M HN 0.131 nan 8.290 nan 0.000 0.521 113 K N 0.181 120.633 120.400 0.086 0.000 2.037 113 K HA -0.274 4.046 4.320 0.000 0.000 0.229 113 K C 1.839 178.462 176.600 0.039 0.000 1.040 113 K CA 2.353 58.674 56.287 0.057 0.000 0.981 113 K CB -1.094 31.441 32.500 0.059 0.000 0.749 113 K HN 0.448 nan 8.250 nan 0.000 0.451 114 I N 0.296 120.886 120.570 0.032 0.000 2.036 114 I HA -0.242 3.928 4.170 0.000 0.000 0.231 114 I C 2.300 178.417 176.117 -0.000 0.000 1.044 114 I CA 1.454 62.738 61.300 -0.026 0.000 1.315 114 I CB -1.808 36.099 38.000 -0.155 0.000 1.051 114 I HN -0.024 nan 8.210 nan 0.000 0.391 115 V N 1.393 121.323 119.914 0.026 0.000 2.238 115 V HA -0.402 3.718 4.120 0.000 0.000 0.253 115 V C 3.059 179.173 176.094 0.033 0.000 1.050 115 V CA 3.430 65.753 62.300 0.039 0.000 1.045 115 V CB -1.550 30.321 31.823 0.080 0.000 0.670 115 V HN 0.713 nan 8.190 nan 0.000 0.469 116 S N -0.814 114.910 115.700 0.040 0.000 2.370 116 S HA -0.161 4.309 4.470 0.000 0.000 0.226 116 S C 1.920 176.534 174.600 0.023 0.000 1.033 116 S CA 1.961 60.180 58.200 0.032 0.000 1.011 116 S CB -0.468 62.751 63.200 0.032 0.000 0.852 116 S HN 0.434 nan 8.310 nan 0.000 0.457 117 L N 1.225 122.460 121.223 0.020 0.000 2.013 117 L HA -0.097 4.243 4.340 0.000 0.000 0.212 117 L C 1.574 178.449 176.870 0.009 0.000 1.073 117 L CA 0.957 55.804 54.840 0.011 0.000 0.753 117 L CB -0.926 41.138 42.059 0.007 0.000 0.890 117 L HN 0.394 nan 8.230 nan 0.000 0.432 118 A N 1.788 124.616 122.820 0.013 0.000 2.507 118 A HA 0.147 4.467 4.320 0.000 0.000 0.281 118 A C -2.034 175.564 177.584 0.023 0.000 1.154 118 A CA -1.016 51.033 52.037 0.020 0.000 0.828 118 A CB -0.861 18.153 19.000 0.024 0.000 1.069 118 A HN 0.092 nan 8.150 nan 0.000 0.522 119 P HA 0.231 nan 4.420 nan 0.000 0.266 119 P C -0.129 177.188 177.300 0.029 0.000 1.215 119 P CA 0.544 63.656 63.100 0.020 0.000 0.763 119 P CB 0.318 32.025 31.700 0.011 0.000 0.806 120 E N 0.022 120.240 120.200 0.031 0.000 8.012 120 E HA 0.024 4.374 4.350 0.000 0.000 0.496 120 E C -1.170 175.458 176.600 0.047 0.000 1.016 120 E CA 0.150 56.573 56.400 0.038 0.000 2.096 120 E CB -0.548 29.176 29.700 0.041 0.000 0.958 120 E HN 0.404 nan 8.360 nan 0.000 0.262 121 V N 0.621 120.567 119.914 0.053 0.000 3.242 121 V HA 0.995 5.115 4.120 0.000 0.000 0.298 121 V C -0.967 175.173 176.094 0.077 0.000 1.352 121 V CA -0.775 61.564 62.300 0.065 0.000 1.052 121 V CB 2.065 33.921 31.823 0.054 0.000 1.101 121 V HN 0.756 nan 8.190 nan 0.000 0.446 122 L N 0.000 121.286 121.223 0.105 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.908 54.840 0.113 0.000 0.813 122 L CB 0.000 42.116 42.059 0.095 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502