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 2pc5_1_C DATA FIRST_RESID 26 DATA SEQUENCE SPFFKVKKLS EKAVIPTRGS PLSAGYDLSS AVDSKVPARG KALIPTDLSI DATA SEQUENCE AVPEGTYARI APRSGLAWKH SIDVGAGVID ADYRGPVGVI LFNHSDADFE DATA SEQUENCE VKFGDRIAQL IIEKIVTPDV VEVDDLD 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.696 174.600 0.160 0.000 1.055 26 S CA 0.000 58.270 58.200 0.116 0.000 1.107 26 S CB 0.000 63.274 63.200 0.124 0.000 0.593 27 P HA 0.594 nan 4.420 nan 0.000 0.272 27 P C -0.760 176.634 177.300 0.158 0.000 1.223 27 P CA -0.188 62.928 63.100 0.027 0.000 0.784 27 P CB 0.081 31.777 31.700 -0.008 0.000 0.923 28 F N -1.013 118.981 119.950 0.073 0.000 2.645 28 F HA 0.693 5.220 4.527 0.001 0.000 0.310 28 F C -1.719 174.184 175.800 0.172 0.000 1.102 28 F CA -1.379 56.680 58.000 0.099 0.000 0.952 28 F CB 1.620 40.660 39.000 0.067 0.000 1.326 28 F HN 0.149 nan 8.300 nan 0.000 0.456 29 F N 2.913 122.994 119.950 0.219 0.000 2.959 29 F HA 0.511 5.039 4.527 0.002 0.000 0.379 29 F C -1.176 174.678 175.800 0.091 0.000 1.215 29 F CA -1.567 56.462 58.000 0.050 0.000 1.190 29 F CB 1.087 39.963 39.000 -0.207 0.000 1.574 29 F HN 0.532 nan 8.300 nan 0.000 0.575 30 K N 3.927 124.480 120.400 0.256 0.000 2.297 30 K HA 0.603 4.924 4.320 0.002 0.000 0.286 30 K C -0.872 175.625 176.600 -0.171 0.000 1.053 30 K CA -0.324 55.956 56.287 -0.012 0.000 0.940 30 K CB 1.718 34.241 32.500 0.038 0.000 1.019 30 K HN 0.292 nan 8.250 nan 0.000 0.475 31 V N 3.804 123.545 119.914 -0.287 0.000 2.531 31 V HA 0.294 4.415 4.120 0.002 0.000 0.301 31 V C -0.445 175.556 176.094 -0.154 0.000 1.034 31 V CA -0.884 61.243 62.300 -0.288 0.000 0.865 31 V CB 1.686 33.224 31.823 -0.475 0.000 0.995 31 V HN 0.624 nan 8.190 nan 0.000 0.424 32 K N 4.084 124.424 120.400 -0.099 0.000 2.307 32 K HA 0.483 4.804 4.320 0.002 0.000 0.263 32 K C -0.537 176.032 176.600 -0.053 0.000 0.973 32 K CA -0.730 55.516 56.287 -0.068 0.000 0.846 32 K CB 1.303 33.772 32.500 -0.053 0.000 1.100 32 K HN 0.594 nan 8.250 nan 0.000 0.438 33 K N 4.530 124.903 120.400 -0.045 0.000 2.339 33 K HA 0.149 4.470 4.320 0.002 0.000 0.286 33 K C 0.838 177.428 176.600 -0.017 0.000 1.050 33 K CA -0.061 56.210 56.287 -0.027 0.000 0.956 33 K CB 0.861 33.349 32.500 -0.020 0.000 0.990 33 K HN 0.518 nan 8.250 nan 0.000 0.475 34 L N 0.997 122.215 121.223 -0.007 0.000 2.585 34 L HA 0.096 4.437 4.340 0.002 0.000 0.226 34 L C 0.797 177.672 176.870 0.008 0.000 1.113 34 L CA 0.065 54.903 54.840 -0.003 0.000 0.876 34 L CB 0.480 42.539 42.059 0.000 0.000 1.072 34 L HN 0.475 nan 8.230 nan 0.000 0.468 35 S N -1.443 114.266 115.700 0.016 0.000 2.607 35 S HA 0.281 4.752 4.470 0.002 0.000 0.273 35 S C 0.178 174.799 174.600 0.034 0.000 1.148 35 S CA -0.487 57.731 58.200 0.030 0.000 0.833 35 S CB 1.804 65.034 63.200 0.050 0.000 1.130 35 S HN 0.004 nan 8.310 nan 0.000 0.470 36 E N 1.137 121.361 120.200 0.040 0.000 2.347 36 E HA 0.107 4.458 4.350 0.002 0.000 0.196 36 E C 1.232 177.888 176.600 0.093 0.000 1.008 36 E CA 0.987 57.416 56.400 0.048 0.000 0.852 36 E CB 0.054 29.774 29.700 0.033 0.000 0.783 36 E HN 0.508 nan 8.360 nan 0.000 0.505 37 K N -0.066 120.412 120.400 0.130 0.000 2.296 37 K HA 0.128 4.449 4.320 0.002 0.000 0.200 37 K C 0.585 177.275 176.600 0.151 0.000 1.048 37 K CA 0.469 56.915 56.287 0.264 0.000 0.966 37 K CB 0.159 32.867 32.500 0.347 0.000 0.754 37 K HN 0.019 nan 8.250 nan 0.000 0.466 38 A N 1.618 124.478 122.820 0.067 0.000 2.520 38 A HA 0.184 4.505 4.320 0.002 0.000 0.245 38 A C -0.010 177.573 177.584 -0.001 0.000 1.072 38 A CA -0.181 51.862 52.037 0.010 0.000 0.761 38 A CB 0.289 19.292 19.000 0.005 0.000 1.004 38 A HN -0.018 nan 8.150 nan 0.000 0.499 39 V N 4.983 124.877 119.914 -0.033 0.000 2.407 39 V HA 0.167 4.288 4.120 0.002 0.000 0.278 39 V C 0.514 176.598 176.094 -0.016 0.000 1.037 39 V CA -0.646 61.641 62.300 -0.022 0.000 0.900 39 V CB 1.191 32.989 31.823 -0.043 0.000 0.983 39 V HN 0.689 nan 8.190 nan 0.000 0.459 40 I N 6.506 127.067 120.570 -0.014 0.000 2.618 40 I HA 0.155 4.326 4.170 0.002 0.000 0.284 40 I C -1.964 174.161 176.117 0.013 0.000 1.146 40 I CA -1.341 59.942 61.300 -0.028 0.000 1.425 40 I CB 0.749 38.724 38.000 -0.041 0.000 1.383 40 I HN 0.427 nan 8.210 nan 0.000 0.562 41 P HA 0.121 nan 4.420 nan 0.000 0.268 41 P C -0.408 177.025 177.300 0.221 0.000 1.204 41 P CA -0.007 63.183 63.100 0.149 0.000 0.768 41 P CB 0.481 32.326 31.700 0.241 0.000 0.842 42 T N 0.292 114.973 114.554 0.211 0.000 2.907 42 T HA 0.495 4.846 4.350 0.002 0.000 0.292 42 T C -0.140 174.637 174.700 0.128 0.000 1.043 42 T CA -1.240 60.978 62.100 0.197 0.000 1.003 42 T CB 1.330 70.258 68.868 0.100 0.000 1.084 42 T HN 0.147 nan 8.240 nan 0.000 0.483 43 R N 0.898 121.412 120.500 0.024 0.000 2.389 43 R HA 0.354 4.695 4.340 0.002 0.000 0.295 43 R C 1.596 177.860 176.300 -0.061 0.000 1.075 43 R CA 0.021 56.040 56.100 -0.136 0.000 1.005 43 R CB 0.666 30.803 30.300 -0.272 0.000 0.987 43 R HN 0.995 nan 8.270 nan 0.000 0.452 44 G N 1.453 110.218 108.800 -0.059 0.000 2.421 44 G HA2 -0.123 3.838 3.960 0.002 0.000 0.217 44 G HA3 -0.123 3.838 3.960 0.002 0.000 0.217 44 G C 0.269 175.152 174.900 -0.029 0.000 1.143 44 G CA 0.487 45.571 45.100 -0.028 0.000 0.784 44 G HN 0.477 nan 8.290 nan 0.000 0.541 45 S N -0.750 114.922 115.700 -0.046 0.000 2.632 45 S HA 0.491 4.962 4.470 0.002 0.000 0.289 45 S C -1.895 172.677 174.600 -0.047 0.000 1.115 45 S CA -0.861 57.317 58.200 -0.038 0.000 0.889 45 S CB 2.290 65.468 63.200 -0.036 0.000 1.116 45 S HN -0.155 nan 8.310 nan 0.000 0.486 46 P HA -0.007 nan 4.420 nan 0.000 0.216 46 P C 0.496 177.767 177.300 -0.048 0.000 1.153 46 P CA 1.252 64.331 63.100 -0.034 0.000 0.858 46 P CB 0.131 31.818 31.700 -0.021 0.000 0.789 47 L N -1.883 119.311 121.223 -0.049 0.000 2.741 47 L HA 0.177 4.518 4.340 0.002 0.000 0.237 47 L C 0.529 177.354 176.870 -0.076 0.000 1.178 47 L CA -0.293 54.514 54.840 -0.056 0.000 0.973 47 L CB -0.295 41.740 42.059 -0.040 0.000 1.255 47 L HN -0.159 nan 8.230 nan 0.000 0.498 48 S N 0.712 116.356 115.700 -0.094 0.000 2.573 48 S HA -0.002 4.470 4.470 0.002 0.000 0.297 48 S C 1.442 175.948 174.600 -0.156 0.000 1.280 48 S CA 0.414 58.543 58.200 -0.118 0.000 1.061 48 S CB 1.374 64.492 63.200 -0.136 0.000 0.812 48 S HN 0.462 nan 8.310 nan 0.000 0.500 49 A N 3.767 126.510 122.820 -0.129 0.000 1.930 49 A HA 0.258 4.579 4.320 0.002 0.000 0.217 49 A C 1.136 178.604 177.584 -0.193 0.000 1.175 49 A CA 1.179 53.135 52.037 -0.135 0.000 0.627 49 A CB -0.554 18.392 19.000 -0.090 0.000 0.815 49 A HN 0.841 nan 8.150 nan 0.000 0.443 50 G N -2.489 106.195 108.800 -0.193 0.000 2.498 50 G HA2 0.534 4.495 3.960 0.002 0.000 0.312 50 G HA3 0.534 4.495 3.960 0.002 0.000 0.312 50 G C -1.272 173.499 174.900 -0.216 0.000 1.230 50 G CA -0.617 44.395 45.100 -0.147 0.000 0.968 50 G HN 0.123 nan 8.290 nan 0.000 0.481 51 Y N 0.982 121.284 120.300 0.003 0.000 2.367 51 Y HA 0.248 4.799 4.550 0.002 0.000 0.342 51 Y C 0.222 176.159 175.900 0.061 0.000 0.979 51 Y CA -0.922 57.222 58.100 0.072 0.000 1.161 51 Y CB 1.075 39.651 38.460 0.192 0.000 1.155 51 Y HN 0.323 nan 8.280 nan 0.000 0.503 52 D N 3.841 124.337 120.400 0.160 0.000 2.443 52 D HA 0.162 4.803 4.640 0.002 0.000 0.239 52 D C -0.444 175.922 176.300 0.110 0.000 1.136 52 D CA 0.369 54.431 54.000 0.103 0.000 0.879 52 D CB 0.966 41.805 40.800 0.065 0.000 1.195 52 D HN 0.446 nan 8.370 nan 0.000 0.443 53 L N 1.611 122.879 121.223 0.075 0.000 2.333 53 L HA 0.294 4.635 4.340 0.002 0.000 0.280 53 L C -0.002 176.875 176.870 0.012 0.000 1.004 53 L CA -0.594 54.279 54.840 0.055 0.000 0.820 53 L CB 1.588 43.683 42.059 0.059 0.000 1.247 53 L HN 0.168 nan 8.230 nan 0.000 0.416 54 S N 0.997 116.682 115.700 -0.025 0.000 2.509 54 S HA 0.327 4.799 4.470 0.002 0.000 0.297 54 S C -0.122 174.398 174.600 -0.133 0.000 1.118 54 S CA -0.513 57.635 58.200 -0.087 0.000 1.074 54 S CB 1.886 65.008 63.200 -0.129 0.000 1.038 54 S HN 0.608 nan 8.310 nan 0.000 0.498 55 S N 1.245 116.848 115.700 -0.162 0.000 2.549 55 S HA 0.326 4.797 4.470 0.002 0.000 0.283 55 S C 0.898 175.303 174.600 -0.325 0.000 1.320 55 S CA -0.365 57.733 58.200 -0.169 0.000 1.058 55 S CB 0.424 63.549 63.200 -0.124 0.000 0.882 55 S HN 0.848 nan 8.310 nan 0.000 0.498 56 A N 4.024 126.736 122.820 -0.180 0.000 2.345 56 A HA 0.485 4.806 4.320 0.002 0.000 0.225 56 A C 0.424 178.096 177.584 0.148 0.000 1.243 56 A CA 0.258 52.223 52.037 -0.120 0.000 0.875 56 A CB -0.449 18.557 19.000 0.010 0.000 0.929 56 A HN 1.278 nan 8.150 nan 0.000 0.502 57 V N -4.052 115.927 119.914 0.108 0.000 3.188 57 V HA 0.574 4.695 4.120 0.002 0.000 0.305 57 V C -1.864 174.316 176.094 0.143 0.000 1.232 57 V CA -1.344 61.070 62.300 0.190 0.000 1.043 57 V CB 1.555 33.429 31.823 0.085 0.000 1.068 57 V HN 0.108 nan 8.190 nan 0.000 0.439 58 D N 1.712 122.186 120.400 0.123 0.000 2.225 58 D HA 0.667 5.308 4.640 0.002 0.000 0.248 58 D C -0.403 175.900 176.300 0.005 0.000 1.096 58 D CA 0.309 54.336 54.000 0.046 0.000 0.863 58 D CB 1.558 42.377 40.800 0.031 0.000 1.156 58 D HN 0.898 nan 8.370 nan 0.000 0.450 59 S N 1.562 117.244 115.700 -0.031 0.000 2.572 59 S HA 0.255 4.726 4.470 0.002 0.000 0.274 59 S C -0.911 173.651 174.600 -0.063 0.000 1.150 59 S CA -1.029 57.151 58.200 -0.033 0.000 0.944 59 S CB 0.917 64.108 63.200 -0.016 0.000 1.071 59 S HN 0.392 nan 8.310 nan 0.000 0.479 60 K N 2.565 122.936 120.400 -0.050 0.000 2.436 60 K HA 0.354 4.675 4.320 0.002 0.000 0.275 60 K C -0.942 175.654 176.600 -0.005 0.000 0.999 60 K CA -0.161 56.099 56.287 -0.045 0.000 0.980 60 K CB 0.697 33.181 32.500 -0.027 0.000 0.919 60 K HN 0.419 nan 8.250 nan 0.000 0.484 61 V N 7.381 127.313 119.914 0.030 0.000 2.325 61 V HA 0.330 4.452 4.120 0.002 0.000 0.280 61 V C -2.480 173.663 176.094 0.082 0.000 1.016 61 V CA -2.594 59.749 62.300 0.072 0.000 0.818 61 V CB 1.548 33.436 31.823 0.107 0.000 1.019 61 V HN 0.765 nan 8.190 nan 0.000 0.434 62 P HA 0.237 nan 4.420 nan 0.000 0.271 62 P C -0.315 177.024 177.300 0.065 0.000 1.218 62 P CA 0.011 63.144 63.100 0.055 0.000 0.780 62 P CB 0.635 32.361 31.700 0.042 0.000 0.901 63 A N 3.911 126.769 122.820 0.063 0.000 2.584 63 A HA -0.050 4.271 4.320 0.002 0.000 0.239 63 A C 0.836 178.456 177.584 0.060 0.000 1.043 63 A CA 0.262 52.335 52.037 0.060 0.000 0.756 63 A CB -0.660 18.370 19.000 0.051 0.000 0.963 63 A HN 0.657 nan 8.150 nan 0.000 0.511 64 R N -0.060 120.479 120.500 0.066 0.000 3.875 64 R HA -0.203 4.138 4.340 0.002 0.000 0.321 64 R C 0.505 176.862 176.300 0.094 0.000 1.196 64 R CA 1.334 57.482 56.100 0.080 0.000 0.868 64 R CB -2.400 27.939 30.300 0.066 0.000 1.333 64 R HN 1.523 nan 8.270 nan 0.000 0.522 65 G N -0.239 108.619 108.800 0.097 0.000 3.247 65 G HA2 0.726 4.687 3.960 0.002 0.000 0.199 65 G HA3 0.726 4.687 3.960 0.002 0.000 0.199 65 G C -0.646 174.339 174.900 0.143 0.000 1.172 65 G CA -0.020 45.150 45.100 0.117 0.000 0.844 65 G HN 0.158 nan 8.290 nan 0.000 0.619 66 K N -2.405 118.047 120.400 0.087 0.000 2.571 66 K HA 0.799 5.120 4.320 0.002 0.000 0.289 66 K C -1.386 175.195 176.600 -0.031 0.000 1.028 66 K CA -0.823 55.468 56.287 0.007 0.000 0.895 66 K CB 1.867 34.356 32.500 -0.018 0.000 1.534 66 K HN 1.332 nan 8.250 nan 0.000 0.421 67 A N 0.568 123.335 122.820 -0.090 0.000 2.589 67 A HA 0.623 4.944 4.320 0.002 0.000 0.296 67 A C -2.191 175.338 177.584 -0.092 0.000 1.062 67 A CA -0.767 51.234 52.037 -0.060 0.000 0.686 67 A CB 1.800 20.786 19.000 -0.024 0.000 1.282 67 A HN 0.564 nan 8.150 nan 0.000 0.404 68 L N 3.183 124.369 121.223 -0.061 0.000 2.295 68 L HA 0.614 4.956 4.340 0.002 0.000 0.281 68 L C -1.195 175.657 176.870 -0.030 0.000 1.018 68 L CA -0.547 54.259 54.840 -0.057 0.000 0.841 68 L CB 0.770 42.805 42.059 -0.041 0.000 1.218 68 L HN 0.515 nan 8.230 nan 0.000 0.424 69 I N 7.291 127.844 120.570 -0.028 0.000 2.312 69 I HA 0.415 4.586 4.170 0.002 0.000 0.290 69 I C -2.127 173.988 176.117 -0.005 0.000 1.008 69 I CA -2.190 59.101 61.300 -0.014 0.000 1.226 69 I CB 0.986 38.977 38.000 -0.015 0.000 1.371 69 I HN 0.407 nan 8.210 nan 0.000 0.468 70 P HA 0.299 nan 4.420 nan 0.000 0.276 70 P C 0.379 177.680 177.300 0.001 0.000 1.244 70 P CA -0.162 62.947 63.100 0.014 0.000 0.801 70 P CB 1.433 33.148 31.700 0.025 0.000 1.006 71 T N -1.201 113.358 114.554 0.009 0.000 2.964 71 T HA 0.055 4.406 4.350 0.002 0.000 0.249 71 T C -0.291 174.409 174.700 0.000 0.000 1.000 71 T CA 0.152 62.250 62.100 -0.003 0.000 0.992 71 T CB -0.541 68.340 68.868 0.023 0.000 1.087 71 T HN 0.431 nan 8.240 nan 0.000 0.489 72 D N 1.033 121.444 120.400 0.018 0.000 2.800 72 D HA -0.109 4.532 4.640 0.002 0.000 0.232 72 D C -0.746 175.561 176.300 0.012 0.000 1.137 72 D CA 0.563 54.575 54.000 0.020 0.000 0.718 72 D CB -1.517 39.300 40.800 0.029 0.000 1.084 72 D HN 0.420 nan 8.370 nan 0.000 0.432 73 L N -0.618 120.616 121.223 0.018 0.000 2.354 73 L HA 0.622 4.963 4.340 0.002 0.000 0.269 73 L C 0.469 177.351 176.870 0.021 0.000 1.005 73 L CA -0.742 54.104 54.840 0.010 0.000 0.819 73 L CB 2.220 44.288 42.059 0.015 0.000 1.311 73 L HN -0.208 nan 8.230 nan 0.000 0.423 74 S N 2.054 117.753 115.700 -0.002 0.000 2.568 74 S HA 0.801 5.272 4.470 0.002 0.000 0.302 74 S C -0.632 173.975 174.600 0.012 0.000 1.082 74 S CA -0.571 57.623 58.200 -0.011 0.000 1.009 74 S CB 2.067 65.230 63.200 -0.061 0.000 1.069 74 S HN 0.534 nan 8.310 nan 0.000 0.500 75 I N -0.914 119.692 120.570 0.059 0.000 3.074 75 I HA 1.011 5.182 4.170 0.002 0.000 0.310 75 I C -1.054 175.152 176.117 0.149 0.000 1.153 75 I CA -1.357 60.020 61.300 0.128 0.000 0.993 75 I CB 1.998 40.175 38.000 0.295 0.000 1.237 75 I HN 0.643 nan 8.210 nan 0.000 0.443 76 A N 3.157 126.111 122.820 0.224 0.000 2.393 76 A HA 0.838 5.159 4.320 0.002 0.000 0.306 76 A C -0.741 177.084 177.584 0.402 0.000 1.050 76 A CA -0.487 51.725 52.037 0.292 0.000 0.724 76 A CB 1.673 20.843 19.000 0.283 0.000 1.248 76 A HN 1.258 nan 8.150 nan 0.000 0.424 77 V N -0.908 119.136 119.914 0.217 0.000 3.074 77 V HA 0.850 4.971 4.120 0.002 0.000 0.314 77 V C -3.067 172.803 176.094 -0.372 0.000 1.117 77 V CA -2.780 59.441 62.300 -0.131 0.000 1.014 77 V CB 1.536 33.263 31.823 -0.160 0.000 1.057 77 V HN 0.635 nan 8.190 nan 0.000 0.438 78 P HA 0.202 nan 4.420 nan 0.000 0.272 78 P C -0.375 176.823 177.300 -0.169 0.000 1.223 78 P CA -0.113 62.595 63.100 -0.653 0.000 0.784 78 P CB 0.389 31.669 31.700 -0.700 0.000 0.923 79 E N 1.050 121.241 120.200 -0.015 0.000 2.413 79 E HA 0.183 4.534 4.350 0.002 0.000 0.263 79 E C 0.913 177.509 176.600 -0.006 0.000 1.015 79 E CA 0.691 57.104 56.400 0.022 0.000 0.916 79 E CB -0.402 29.336 29.700 0.062 0.000 0.947 79 E HN 0.767 nan 8.360 nan 0.000 0.440 80 G N 2.809 111.615 108.800 0.009 0.000 2.159 80 G HA2 -0.266 3.696 3.960 0.002 0.000 0.256 80 G HA3 -0.266 3.696 3.960 0.002 0.000 0.256 80 G C 0.202 175.103 174.900 0.003 0.000 0.977 80 G CA 0.652 45.756 45.100 0.007 0.000 0.652 80 G HN 0.887 nan 8.290 nan 0.000 0.531 81 T N -2.203 112.350 114.554 -0.003 0.000 2.838 81 T HA 0.808 5.159 4.350 0.002 0.000 0.292 81 T C -0.569 174.196 174.700 0.109 0.000 1.113 81 T CA -0.147 61.954 62.100 0.002 0.000 1.008 81 T CB 2.738 71.533 68.868 -0.122 0.000 1.259 81 T HN 1.659 nan 8.240 nan 0.000 0.520 82 Y N -0.844 119.412 120.300 -0.073 0.000 2.644 82 Y HA 0.863 5.415 4.550 0.004 0.000 0.338 82 Y C -1.017 174.832 175.900 -0.084 0.000 1.119 82 Y CA -1.837 56.226 58.100 -0.062 0.000 1.060 82 Y CB 1.041 39.478 38.460 -0.037 0.000 1.294 82 Y HN 0.972 nan 8.280 nan 0.000 0.472 83 A N 2.767 125.522 122.820 -0.108 0.000 2.249 83 A HA 0.643 4.964 4.320 0.002 0.000 0.314 83 A C -0.593 176.890 177.584 -0.168 0.000 1.290 83 A CA -0.847 51.049 52.037 -0.235 0.000 0.893 83 A CB 0.358 19.283 19.000 -0.125 0.000 1.165 83 A HN 0.790 nan 8.150 nan 0.000 0.530 84 R N 2.837 123.134 120.500 -0.338 0.000 2.294 84 R HA 0.489 4.830 4.340 0.002 0.000 0.319 84 R C -0.593 175.678 176.300 -0.049 0.000 0.984 84 R CA -0.643 55.386 56.100 -0.118 0.000 0.861 84 R CB 0.663 30.858 30.300 -0.175 0.000 1.104 84 R HN 0.792 nan 8.270 nan 0.000 0.451 85 I N 3.371 123.951 120.570 0.017 0.000 2.308 85 I HA 0.402 4.573 4.170 0.002 0.000 0.293 85 I C -0.746 175.387 176.117 0.026 0.000 1.078 85 I CA 0.279 61.591 61.300 0.020 0.000 1.292 85 I CB 1.076 39.092 38.000 0.027 0.000 1.423 85 I HN 0.640 nan 8.210 nan 0.000 0.493 86 A N 8.478 131.309 122.820 0.019 0.000 2.320 86 A HA 0.905 5.227 4.320 0.002 0.000 0.334 86 A C -2.649 174.954 177.584 0.032 0.000 1.147 86 A CA -1.761 50.291 52.037 0.024 0.000 0.820 86 A CB 0.521 19.525 19.000 0.006 0.000 1.218 86 A HN 0.650 nan 8.150 nan 0.000 0.482 87 P HA 0.262 nan 4.420 nan 0.000 0.274 87 P C -0.823 176.501 177.300 0.040 0.000 1.231 87 P CA -0.170 62.958 63.100 0.047 0.000 0.790 87 P CB 0.683 32.421 31.700 0.063 0.000 0.951 88 R N 0.610 121.138 120.500 0.046 0.000 2.457 88 R HA 0.225 4.566 4.340 0.002 0.000 0.284 88 R C 1.698 178.032 176.300 0.058 0.000 1.024 88 R CA -0.286 55.843 56.100 0.047 0.000 1.025 88 R CB 0.645 30.977 30.300 0.053 0.000 1.063 88 R HN 0.537 nan 8.270 nan 0.000 0.493 89 S N 1.170 116.903 115.700 0.055 0.000 2.395 89 S HA -0.085 4.386 4.470 0.002 0.000 0.225 89 S C 1.972 176.638 174.600 0.110 0.000 1.027 89 S CA 0.754 58.996 58.200 0.069 0.000 0.965 89 S CB -0.248 62.976 63.200 0.039 0.000 0.812 89 S HN 0.793 nan 8.310 nan 0.000 0.482 90 G N 2.528 111.386 108.800 0.096 0.000 2.446 90 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 90 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 90 G C 1.462 176.404 174.900 0.070 0.000 1.168 90 G CA 1.098 46.257 45.100 0.099 0.000 0.771 90 G HN 0.513 nan 8.290 nan 0.000 0.551 91 L N 0.526 121.801 121.223 0.086 0.000 2.141 91 L HA -0.006 4.336 4.340 0.002 0.000 0.209 91 L C 3.377 180.246 176.870 -0.000 0.000 1.094 91 L CA 0.871 55.752 54.840 0.068 0.000 0.763 91 L CB -0.493 41.593 42.059 0.045 0.000 0.908 91 L HN 0.327 nan 8.230 nan 0.000 0.437 92 A N -0.114 122.739 122.820 0.055 0.000 1.841 92 A HA -0.258 4.063 4.320 0.002 0.000 0.214 92 A C 2.174 179.835 177.584 0.129 0.000 1.195 92 A CA 1.426 53.519 52.037 0.092 0.000 0.611 92 A CB -1.036 18.038 19.000 0.124 0.000 0.835 92 A HN 0.666 nan 8.150 nan 0.000 0.443 93 W N 0.569 121.828 121.300 -0.069 0.000 2.453 93 W HA -0.056 4.605 4.660 0.001 0.000 0.289 93 W C 1.749 178.181 176.519 -0.146 0.000 1.215 93 W CA 1.395 58.692 57.345 -0.081 0.000 1.297 93 W CB 0.022 29.444 29.460 -0.063 0.000 1.113 93 W HN 0.284 nan 8.180 nan 0.000 0.551 94 K N -1.109 119.048 120.400 -0.405 0.000 2.137 94 K HA -0.091 4.231 4.320 0.002 0.000 0.202 94 K C 1.234 177.343 176.600 -0.819 0.000 1.052 94 K CA 0.914 56.743 56.287 -0.764 0.000 0.961 94 K CB -0.192 31.768 32.500 -0.900 0.000 0.741 94 K HN 0.182 nan 8.250 nan 0.000 0.452 95 H N -0.776 118.115 119.070 -0.300 0.000 2.893 95 H HA 0.241 4.798 4.556 0.002 0.000 0.270 95 H C -0.070 175.072 175.328 -0.309 0.000 1.095 95 H CA -0.048 55.748 56.048 -0.419 0.000 1.186 95 H CB 0.973 30.178 29.762 -0.929 0.000 1.562 95 H HN -0.024 nan 8.280 nan 0.000 0.536 96 S N 0.991 116.622 115.700 -0.113 0.000 3.587 96 S HA -0.145 4.327 4.470 0.002 0.000 0.337 96 S C 0.379 174.966 174.600 -0.022 0.000 1.119 96 S CA 0.309 58.504 58.200 -0.009 0.000 0.976 96 S CB -1.604 61.606 63.200 0.017 0.000 0.922 96 S HN 0.344 nan 8.310 nan 0.000 0.503 97 I N 1.597 122.128 120.570 -0.066 0.000 2.336 97 I HA 0.460 4.631 4.170 0.002 0.000 0.292 97 I C 0.372 176.495 176.117 0.010 0.000 0.991 97 I CA -0.229 61.020 61.300 -0.085 0.000 1.227 97 I CB 1.502 39.405 38.000 -0.161 0.000 1.366 97 I HN 0.105 nan 8.210 nan 0.000 0.466 98 D N 4.714 125.131 120.400 0.029 0.000 2.374 98 D HA 0.499 5.140 4.640 0.002 0.000 0.239 98 D C -1.063 175.305 176.300 0.113 0.000 0.991 98 D CA -0.364 53.719 54.000 0.138 0.000 0.960 98 D CB 2.599 43.594 40.800 0.325 0.000 1.284 98 D HN 0.085 nan 8.370 nan 0.000 0.512 99 V N 1.538 121.526 119.914 0.125 0.000 2.398 99 V HA 0.700 4.821 4.120 0.002 0.000 0.286 99 V C 0.998 177.165 176.094 0.121 0.000 1.026 99 V CA -0.475 61.863 62.300 0.063 0.000 0.868 99 V CB 1.181 33.031 31.823 0.045 0.000 0.982 99 V HN 0.612 nan 8.190 nan 0.000 0.443 100 G N 2.680 111.482 108.800 0.003 0.000 2.522 100 G HA2 0.656 4.617 3.960 0.002 0.000 0.304 100 G HA3 0.656 4.617 3.960 0.002 0.000 0.304 100 G C 0.472 175.404 174.900 0.052 0.000 1.210 100 G CA 0.310 45.482 45.100 0.120 0.000 0.960 100 G HN 1.461 nan 8.290 nan 0.000 0.497 101 A N -0.794 122.081 122.820 0.093 0.000 5.395 101 A HA 0.253 4.574 4.320 0.002 0.000 0.324 101 A C 2.245 179.850 177.584 0.035 0.000 1.813 101 A CA 3.223 55.282 52.037 0.038 0.000 0.714 101 A CB -1.368 17.625 19.000 -0.012 0.000 1.374 101 A HN 2.930 nan 8.150 nan 0.000 0.390 102 G N -4.214 104.592 108.800 0.010 0.000 2.179 102 G HA2 0.122 4.083 3.960 0.002 0.000 0.220 102 G HA3 0.122 4.083 3.960 0.002 0.000 0.220 102 G C 0.321 175.269 174.900 0.080 0.000 0.990 102 G CA 0.677 45.798 45.100 0.035 0.000 0.646 102 G HN 1.976 nan 8.290 nan 0.000 0.517 103 V N 2.264 122.211 119.914 0.054 0.000 2.372 103 V HA 0.453 4.574 4.120 0.002 0.000 0.261 103 V C 0.695 176.803 176.094 0.024 0.000 1.055 103 V CA -0.029 62.320 62.300 0.083 0.000 0.930 103 V CB 0.869 32.651 31.823 -0.068 0.000 1.031 103 V HN 0.321 nan 8.190 nan 0.000 0.479 104 I N 4.520 125.164 120.570 0.124 0.000 2.330 104 I HA 0.311 4.482 4.170 0.002 0.000 0.286 104 I C 0.089 176.300 176.117 0.157 0.000 1.025 104 I CA -0.554 60.783 61.300 0.062 0.000 1.197 104 I CB 1.038 39.103 38.000 0.108 0.000 1.358 104 I HN 0.472 nan 8.210 nan 0.000 0.467 105 D N 4.665 125.129 120.400 0.106 0.000 2.423 105 D HA 0.047 4.688 4.640 0.002 0.000 0.238 105 D C 1.131 177.537 176.300 0.177 0.000 1.142 105 D CA 0.069 54.146 54.000 0.128 0.000 0.884 105 D CB 1.397 42.253 40.800 0.092 0.000 1.199 105 D HN 0.638 nan 8.370 nan 0.000 0.438 106 A N 2.206 125.109 122.820 0.140 0.000 2.076 106 A HA -0.211 4.110 4.320 0.002 0.000 0.220 106 A C 1.239 178.909 177.584 0.145 0.000 1.160 106 A CA 1.642 53.754 52.037 0.125 0.000 0.653 106 A CB -0.217 18.831 19.000 0.081 0.000 0.801 106 A HN 0.598 nan 8.150 nan 0.000 0.455 107 D N -2.957 117.526 120.400 0.139 0.000 2.363 107 D HA 0.044 4.685 4.640 0.002 0.000 0.214 107 D C 0.256 176.638 176.300 0.137 0.000 1.093 107 D CA -0.468 53.604 54.000 0.121 0.000 0.837 107 D CB -0.713 40.143 40.800 0.094 0.000 0.948 107 D HN 0.427 nan 8.370 nan 0.000 0.507 108 Y N 2.010 122.345 120.300 0.058 0.000 2.480 108 Y HA 0.261 4.812 4.550 0.002 0.000 0.341 108 Y C 0.703 176.636 175.900 0.055 0.000 1.031 108 Y CA -0.278 57.852 58.100 0.051 0.000 1.295 108 Y CB 0.638 39.128 38.460 0.049 0.000 1.162 108 Y HN -0.261 nan 8.280 nan 0.000 0.523 109 R N 4.142 124.336 120.500 -0.511 0.000 2.437 109 R HA 0.234 4.575 4.340 0.002 0.000 0.257 109 R C 0.768 176.717 176.300 -0.586 0.000 0.927 109 R CA 0.363 56.214 56.100 -0.414 0.000 1.078 109 R CB 0.265 30.453 30.300 -0.185 0.000 1.161 109 R HN 0.866 nan 8.270 nan 0.000 0.529 110 G N 2.679 110.787 108.800 -1.154 0.000 0.000 110 G HA2 0.212 4.173 3.960 0.002 0.000 0.000 110 G HA3 0.212 4.173 3.960 0.002 0.000 0.000 110 G C -2.330 172.346 174.900 -0.373 0.000 0.000 110 G CA -0.718 43.994 45.100 -0.646 0.000 0.000 110 G HN -0.058 nan 8.290 nan 0.000 0.000 111 P HA 0.208 nan 4.420 nan 0.000 0.275 111 P C -0.403 177.029 177.300 0.219 0.000 1.227 111 P CA -0.301 62.840 63.100 0.068 0.000 0.781 111 P CB 1.419 33.151 31.700 0.055 0.000 0.906 112 V N 3.373 123.396 119.914 0.182 0.000 2.389 112 V HA 0.471 4.592 4.120 0.002 0.000 0.264 112 V C 1.129 177.285 176.094 0.104 0.000 1.049 112 V CA 0.250 62.662 62.300 0.187 0.000 0.932 112 V CB 0.423 32.343 31.823 0.162 0.000 1.011 112 V HN 0.795 nan 8.190 nan 0.000 0.475 113 G N 3.550 112.398 108.800 0.080 0.000 2.473 113 G HA2 0.639 4.600 3.960 0.002 0.000 0.321 113 G HA3 0.639 4.600 3.960 0.002 0.000 0.321 113 G C -1.269 173.635 174.900 0.007 0.000 1.200 113 G CA -0.562 44.558 45.100 0.034 0.000 0.963 113 G HN 0.482 nan 8.290 nan 0.000 0.483 114 V N 1.966 121.873 119.914 -0.012 0.000 2.378 114 V HA 0.333 4.454 4.120 0.002 0.000 0.288 114 V C 0.032 176.083 176.094 -0.072 0.000 1.016 114 V CA -0.665 61.618 62.300 -0.029 0.000 0.840 114 V CB 1.246 33.061 31.823 -0.013 0.000 0.994 114 V HN 0.763 nan 8.190 nan 0.000 0.431 115 I N 6.448 126.949 120.570 -0.116 0.000 2.352 115 I HA 0.488 4.659 4.170 0.002 0.000 0.290 115 I C -0.821 175.120 176.117 -0.294 0.000 1.036 115 I CA 0.352 61.517 61.300 -0.224 0.000 1.336 115 I CB 0.441 38.261 38.000 -0.299 0.000 1.407 115 I HN 0.494 nan 8.210 nan 0.000 0.497 116 L N 7.712 128.763 121.223 -0.287 0.000 2.307 116 L HA 0.502 4.843 4.340 0.002 0.000 0.284 116 L C -0.972 175.698 176.870 -0.333 0.000 1.023 116 L CA -0.550 54.150 54.840 -0.233 0.000 0.810 116 L CB 1.261 43.271 42.059 -0.082 0.000 1.231 116 L HN 0.520 nan 8.230 nan 0.000 0.423 117 F N 1.596 121.474 119.950 -0.121 0.000 2.420 117 F HA 0.307 4.834 4.527 0.000 0.000 0.342 117 F C 0.624 176.171 175.800 -0.421 0.000 1.113 117 F CA -0.715 57.134 58.000 -0.252 0.000 1.059 117 F CB 1.126 39.938 39.000 -0.312 0.000 1.128 117 F HN 0.383 nan 8.300 nan 0.000 0.475 118 N N 2.726 121.359 118.700 -0.112 0.000 2.558 118 N HA 0.060 4.802 4.740 0.002 0.000 0.233 118 N C -0.439 175.001 175.510 -0.117 0.000 1.038 118 N CA -0.222 52.756 53.050 -0.120 0.000 0.934 118 N CB -0.049 38.442 38.487 0.008 0.000 1.175 118 N HN 0.486 nan 8.380 nan 0.000 0.512 119 H N 0.946 120.054 119.070 0.063 0.000 2.713 119 H HA 0.203 4.760 4.556 0.001 0.000 0.294 119 H C 0.097 175.434 175.328 0.015 0.000 1.366 119 H CA -0.171 55.896 56.048 0.032 0.000 1.139 119 H CB -0.416 29.358 29.762 0.020 0.000 1.487 119 H HN 0.523 nan 8.280 nan 0.000 0.504 120 S N -0.724 115.029 115.700 0.087 0.000 2.607 120 S HA 0.199 4.671 4.470 0.002 0.000 0.273 120 S C -0.034 174.595 174.600 0.048 0.000 1.148 120 S CA -0.939 57.292 58.200 0.052 0.000 0.833 120 S CB 2.219 65.432 63.200 0.022 0.000 1.130 120 S HN 0.024 nan 8.310 nan 0.000 0.470 121 D N 1.124 121.546 120.400 0.037 0.000 2.325 121 D HA 0.364 5.005 4.640 0.002 0.000 0.234 121 D C 0.305 176.628 176.300 0.039 0.000 1.122 121 D CA 0.390 54.411 54.000 0.036 0.000 0.850 121 D CB 0.390 41.206 40.800 0.027 0.000 0.921 121 D HN 0.701 nan 8.370 nan 0.000 0.513 122 A N 0.802 123.651 122.820 0.048 0.000 2.303 122 A HA 0.294 4.615 4.320 0.002 0.000 0.320 122 A C -0.138 177.502 177.584 0.092 0.000 1.192 122 A CA -0.742 51.334 52.037 0.064 0.000 0.821 122 A CB 1.250 20.293 19.000 0.070 0.000 1.188 122 A HN -0.172 nan 8.150 nan 0.000 0.492 123 D N 1.123 121.573 120.400 0.084 0.000 2.443 123 D HA 0.318 4.959 4.640 0.002 0.000 0.239 123 D C -0.716 175.682 176.300 0.163 0.000 1.136 123 D CA 1.133 55.189 54.000 0.094 0.000 0.879 123 D CB 0.624 41.454 40.800 0.049 0.000 1.195 123 D HN 0.361 nan 8.370 nan 0.000 0.443 124 F N 0.894 120.827 119.950 -0.028 0.000 2.598 124 F HA 0.409 4.937 4.527 0.001 0.000 0.327 124 F C -0.440 175.320 175.800 -0.066 0.000 1.057 124 F CA -0.949 57.013 58.000 -0.063 0.000 0.957 124 F CB 1.690 40.644 39.000 -0.078 0.000 1.278 124 F HN 0.178 nan 8.300 nan 0.000 0.484 125 E N 2.227 121.844 120.200 -0.972 0.000 2.275 125 E HA 0.505 4.856 4.350 0.002 0.000 0.270 125 E C -1.850 174.180 176.600 -0.951 0.000 0.882 125 E CA -0.809 55.185 56.400 -0.677 0.000 0.758 125 E CB 2.319 31.791 29.700 -0.381 0.000 1.195 125 E HN 0.473 nan 8.360 nan 0.000 0.419 126 V N 4.207 123.848 119.914 -0.455 0.000 2.465 126 V HA 0.278 4.399 4.120 0.002 0.000 0.279 126 V C -0.036 175.962 176.094 -0.160 0.000 1.045 126 V CA -0.287 61.864 62.300 -0.249 0.000 0.938 126 V CB 1.293 33.080 31.823 -0.061 0.000 0.986 126 V HN 0.589 nan 8.190 nan 0.000 0.467 127 K N 3.622 123.953 120.400 -0.115 0.000 2.123 127 K HA 0.439 4.760 4.320 0.002 0.000 0.259 127 K C -0.346 176.269 176.600 0.026 0.000 0.960 127 K CA -0.687 55.582 56.287 -0.030 0.000 0.872 127 K CB 1.545 34.029 32.500 -0.027 0.000 1.079 127 K HN 0.538 nan 8.250 nan 0.000 0.440 128 F N 1.334 121.260 119.950 -0.039 0.000 2.623 128 F HA -0.016 4.512 4.527 0.002 0.000 0.386 128 F C 1.340 177.134 175.800 -0.010 0.000 1.068 128 F CA 1.998 59.985 58.000 -0.021 0.000 1.265 128 F CB 0.164 39.153 39.000 -0.019 0.000 1.026 128 F HN 0.881 nan 8.300 nan 0.000 0.568 129 G N 3.224 111.519 108.800 -0.840 0.000 2.189 129 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 129 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 129 G C 0.009 174.803 174.900 -0.177 0.000 0.975 129 G CA 0.221 45.038 45.100 -0.472 0.000 0.644 129 G HN 0.734 nan 8.290 nan 0.000 0.537 130 D N 0.521 120.853 120.400 -0.113 0.000 2.414 130 D HA 0.348 4.989 4.640 0.002 0.000 0.242 130 D C 1.127 177.406 176.300 -0.035 0.000 1.129 130 D CA 0.034 54.012 54.000 -0.037 0.000 0.885 130 D CB 0.400 41.197 40.800 -0.005 0.000 1.198 130 D HN 0.373 nan 8.370 nan 0.000 0.437 131 R N 1.960 122.461 120.500 0.002 0.000 2.316 131 R HA 0.225 4.566 4.340 0.002 0.000 0.314 131 R C 0.994 177.316 176.300 0.037 0.000 1.069 131 R CA -0.035 56.074 56.100 0.015 0.000 0.959 131 R CB 0.433 30.750 30.300 0.028 0.000 0.987 131 R HN 0.505 nan 8.270 nan 0.000 0.446 132 I N -1.167 119.420 120.570 0.029 0.000 4.288 132 I HA 0.467 4.638 4.170 0.002 0.000 0.331 132 I C 0.414 176.554 176.117 0.038 0.000 1.322 132 I CA -0.213 61.112 61.300 0.042 0.000 1.149 132 I CB 0.814 38.832 38.000 0.030 0.000 1.112 132 I HN 0.443 nan 8.210 nan 0.000 0.403 133 A N 1.467 124.309 122.820 0.037 0.000 2.536 133 A HA 0.760 5.082 4.320 0.002 0.000 0.293 133 A C -1.724 175.888 177.584 0.047 0.000 1.119 133 A CA -0.644 51.416 52.037 0.039 0.000 0.654 133 A CB 1.069 20.088 19.000 0.033 0.000 1.291 133 A HN 0.317 nan 8.150 nan 0.000 0.439 134 Q N 0.080 119.907 119.800 0.045 0.000 2.347 134 Q HA 0.742 5.083 4.340 0.002 0.000 0.271 134 Q C -1.851 174.180 176.000 0.051 0.000 1.064 134 Q CA -0.787 55.050 55.803 0.056 0.000 0.800 134 Q CB 2.070 30.827 28.738 0.031 0.000 1.304 134 Q HN 0.643 nan 8.270 nan 0.000 0.438 135 L N 3.322 124.600 121.223 0.092 0.000 2.275 135 L HA 0.546 4.887 4.340 0.002 0.000 0.288 135 L C -1.275 175.612 176.870 0.028 0.000 1.046 135 L CA -0.378 54.487 54.840 0.042 0.000 0.805 135 L CB 1.112 43.198 42.059 0.045 0.000 1.193 135 L HN 0.706 nan 8.230 nan 0.000 0.426 136 I N 6.210 126.728 120.570 -0.087 0.000 2.418 136 I HA 0.335 4.506 4.170 0.002 0.000 0.287 136 I C -0.513 175.446 176.117 -0.263 0.000 1.008 136 I CA -0.494 60.730 61.300 -0.126 0.000 1.104 136 I CB 1.739 39.664 38.000 -0.125 0.000 1.264 136 I HN 0.450 nan 8.210 nan 0.000 0.438 137 I N 6.326 126.755 120.570 -0.235 0.000 2.278 137 I HA 0.155 4.326 4.170 0.002 0.000 0.296 137 I C 0.213 176.170 176.117 -0.268 0.000 1.121 137 I CA -0.125 60.990 61.300 -0.309 0.000 1.267 137 I CB -0.066 37.754 38.000 -0.300 0.000 1.447 137 I HN 0.503 nan 8.210 nan 0.000 0.509 138 E N 7.004 126.970 120.200 -0.391 0.000 2.200 138 E HA 0.259 4.611 4.350 0.002 0.000 0.283 138 E C -0.477 176.040 176.600 -0.139 0.000 1.015 138 E CA -0.752 55.479 56.400 -0.283 0.000 0.819 138 E CB 1.461 30.906 29.700 -0.425 0.000 1.081 138 E HN 0.415 nan 8.360 nan 0.000 0.397 139 K N 3.533 123.895 120.400 -0.063 0.000 2.451 139 K HA 0.201 4.522 4.320 0.002 0.000 0.280 139 K C 0.433 177.062 176.600 0.049 0.000 1.020 139 K CA 0.344 56.625 56.287 -0.010 0.000 1.008 139 K CB 0.246 32.735 32.500 -0.017 0.000 0.917 139 K HN 0.496 nan 8.250 nan 0.000 0.478 140 I N -1.414 119.195 120.570 0.065 0.000 3.174 140 I HA 0.603 4.775 4.170 0.002 0.000 0.313 140 I C -0.630 175.510 176.117 0.037 0.000 1.155 140 I CA -1.360 59.985 61.300 0.075 0.000 0.977 140 I CB 2.031 40.105 38.000 0.124 0.000 1.248 140 I HN 0.315 nan 8.210 nan 0.000 0.453 141 V N -0.296 119.633 119.914 0.025 0.000 2.864 141 V HA 0.816 4.937 4.120 0.002 0.000 0.314 141 V C -0.048 176.049 176.094 0.006 0.000 1.073 141 V CA 0.041 62.350 62.300 0.014 0.000 0.956 141 V CB 1.439 33.267 31.823 0.009 0.000 1.023 141 V HN 0.978 nan 8.190 nan 0.000 0.435 142 T N 0.593 115.150 114.554 0.005 0.000 3.658 142 T HA 0.506 4.858 4.350 0.002 0.000 0.245 142 T C -1.697 173.003 174.700 0.001 0.000 1.292 142 T CA -0.670 61.430 62.100 -0.001 0.000 1.598 142 T CB -0.104 68.764 68.868 0.001 0.000 0.861 142 T HN 0.896 nan 8.240 nan 0.000 0.663 143 P HA 0.407 nan 4.420 nan 0.000 0.274 143 P C -0.706 176.594 177.300 -0.000 0.000 1.246 143 P CA -0.347 62.754 63.100 0.001 0.000 0.795 143 P CB 0.701 32.401 31.700 0.001 0.000 1.006 144 D N 0.079 120.480 120.400 0.001 0.000 2.424 144 D HA 0.069 4.710 4.640 0.002 0.000 0.244 144 D C 0.124 176.423 176.300 -0.001 0.000 1.134 144 D CA -0.058 53.942 54.000 0.000 0.000 0.881 144 D CB 0.387 41.188 40.800 0.002 0.000 1.191 144 D HN 0.013 nan 8.370 nan 0.000 0.445 145 V N 2.588 122.500 119.914 -0.003 0.000 2.599 145 V HA -0.010 4.112 4.120 0.002 0.000 0.300 145 V C 0.515 176.608 176.094 -0.002 0.000 1.034 145 V CA -0.074 62.224 62.300 -0.004 0.000 1.115 145 V CB 0.926 32.746 31.823 -0.005 0.000 0.934 145 V HN 0.219 nan 8.190 nan 0.000 0.485 146 V N 5.257 125.169 119.914 -0.002 0.000 2.347 146 V HA 0.286 4.407 4.120 0.002 0.000 0.280 146 V C 0.268 176.361 176.094 -0.002 0.000 1.021 146 V CA -0.584 61.715 62.300 -0.002 0.000 0.847 146 V CB 1.347 33.169 31.823 -0.001 0.000 0.990 146 V HN 0.951 nan 8.190 nan 0.000 0.444 147 E N 4.017 124.216 120.200 -0.002 0.000 2.316 147 E HA 0.479 4.830 4.350 0.002 0.000 0.275 147 E C -0.606 175.993 176.600 -0.002 0.000 1.029 147 E CA -0.310 56.089 56.400 -0.002 0.000 0.871 147 E CB 1.473 31.172 29.700 -0.002 0.000 1.022 147 E HN 0.659 nan 8.360 nan 0.000 0.418 148 V N 1.344 121.257 119.914 -0.002 0.000 3.040 148 V HA 0.385 4.506 4.120 0.002 0.000 0.312 148 V C -0.073 176.019 176.094 -0.002 0.000 1.115 148 V CA -0.628 61.671 62.300 -0.002 0.000 0.998 148 V CB 2.090 33.911 31.823 -0.002 0.000 1.042 148 V HN 0.756 nan 8.190 nan 0.000 0.433 149 D N 0.188 120.587 120.400 -0.002 0.000 2.367 149 D HA 0.160 4.801 4.640 0.002 0.000 0.207 149 D C -0.210 176.089 176.300 -0.002 0.000 1.034 149 D CA 0.627 54.626 54.000 -0.002 0.000 0.861 149 D CB 0.896 41.695 40.800 -0.002 0.000 0.943 149 D HN 0.751 nan 8.370 nan 0.000 0.515 150 D N 0.459 120.858 120.400 -0.002 0.000 2.863 150 D HA 0.188 4.829 4.640 0.002 0.000 0.245 150 D C 0.826 177.124 176.300 -0.002 0.000 1.211 150 D CA -0.430 53.569 54.000 -0.002 0.000 0.888 150 D CB 2.549 43.348 40.800 -0.002 0.000 1.483 150 D HN -0.153 nan 8.370 nan 0.000 0.533 151 L N 2.056 123.278 121.223 -0.003 0.000 2.395 151 L HA 0.010 4.351 4.340 0.002 0.000 0.218 151 L C 0.407 177.276 176.870 -0.002 0.000 1.130 151 L CA 0.248 55.086 54.840 -0.003 0.000 0.826 151 L CB -0.312 41.745 42.059 -0.003 0.000 0.941 151 L HN 0.464 nan 8.230 nan 0.000 0.451 152 D N 0.000 120.399 120.400 -0.002 0.000 6.856 152 D HA 0.000 4.641 4.640 0.002 0.000 0.175 152 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 152 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 152 D HN 0.000 nan 8.370 nan 0.000 0.683