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 3ecv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CITGRTLVVH EKADXXXXXX XXXXXXXXXX XSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.236 113.346 114.554 0.048 0.000 3.037 2 T HA 0.317 4.670 4.350 0.004 0.000 0.251 2 T C 0.551 175.309 174.700 0.096 0.000 1.079 2 T CA 0.747 62.888 62.100 0.068 0.000 1.067 2 T CB -0.037 68.870 68.868 0.065 0.000 0.948 2 T HN 0.525 nan 8.240 nan 0.000 0.496 3 K N 0.852 121.301 120.400 0.083 0.000 2.471 3 K HA 0.769 5.091 4.320 0.004 0.000 0.252 3 K C -1.091 175.550 176.600 0.068 0.000 0.938 3 K CA -0.632 55.715 56.287 0.100 0.000 0.796 3 K CB 2.380 34.938 32.500 0.096 0.000 1.161 3 K HN 0.277 nan 8.250 nan 0.000 0.425 4 A N 1.846 124.726 122.820 0.100 0.000 2.387 4 A HA 0.889 5.211 4.320 0.004 0.000 0.298 4 A C -1.403 176.271 177.584 0.150 0.000 1.165 4 A CA -0.756 51.326 52.037 0.075 0.000 0.814 4 A CB 1.877 20.836 19.000 -0.068 0.000 1.357 4 A HN 0.429 nan 8.150 nan 0.000 0.443 5 V N -1.148 118.838 119.914 0.121 0.000 3.048 5 V HA 0.616 4.738 4.120 0.004 0.000 0.303 5 V C -1.569 174.589 176.094 0.105 0.000 1.214 5 V CA -0.311 62.042 62.300 0.087 0.000 0.984 5 V CB 1.777 33.598 31.823 -0.003 0.000 1.054 5 V HN 1.547 nan 8.190 nan 0.000 0.430 6 C N 5.407 124.766 119.300 0.099 0.000 2.551 6 C HA 0.779 5.241 4.460 0.004 0.000 0.332 6 C C -0.957 174.053 174.990 0.033 0.000 1.139 6 C CA -0.309 58.765 59.018 0.092 0.000 1.328 6 C CB 0.937 28.801 27.740 0.206 0.000 1.903 6 C HN 0.795 nan 8.230 nan 0.000 0.459 7 V N 7.252 127.177 119.914 0.018 0.000 2.347 7 V HA 0.442 4.564 4.120 0.004 0.000 0.280 7 V C -0.241 175.859 176.094 0.011 0.000 1.021 7 V CA -0.231 62.071 62.300 0.004 0.000 0.847 7 V CB 1.190 33.011 31.823 -0.004 0.000 0.990 7 V HN 0.717 nan 8.190 nan 0.000 0.444 8 L N 6.259 127.491 121.223 0.015 0.000 2.289 8 L HA 0.621 4.963 4.340 0.004 0.000 0.285 8 L C 0.150 177.019 176.870 -0.002 0.000 1.049 8 L CA 0.146 54.995 54.840 0.016 0.000 0.804 8 L CB 0.877 42.961 42.059 0.041 0.000 1.195 8 L HN 0.524 nan 8.230 nan 0.000 0.428 9 K N 1.230 121.625 120.400 -0.010 0.000 2.512 9 K HA 0.867 5.189 4.320 0.004 0.000 0.263 9 K C -0.494 176.092 176.600 -0.024 0.000 0.966 9 K CA -0.877 55.400 56.287 -0.017 0.000 0.851 9 K CB 2.693 35.184 32.500 -0.014 0.000 1.395 9 K HN 0.723 nan 8.250 nan 0.000 0.440 10 G N -0.246 108.538 108.800 -0.026 0.000 2.782 10 G HA2 0.143 4.105 3.960 0.004 0.000 0.304 10 G HA3 0.143 4.105 3.960 0.004 0.000 0.304 10 G C -0.448 174.438 174.900 -0.024 0.000 1.315 10 G CA -0.458 44.624 45.100 -0.031 0.000 0.791 10 G HN 0.510 nan 8.290 nan 0.000 0.519 11 D N -0.195 120.191 120.400 -0.024 0.000 2.178 11 D HA 0.011 4.654 4.640 0.004 0.000 0.201 11 D C 1.597 177.888 176.300 -0.015 0.000 0.980 11 D CA 1.597 55.586 54.000 -0.017 0.000 0.842 11 D CB 0.046 40.837 40.800 -0.015 0.000 0.948 11 D HN 0.426 nan 8.370 nan 0.000 0.472 12 G N 0.445 109.234 108.800 -0.018 0.000 2.890 12 G HA2 0.326 4.288 3.960 0.004 0.000 0.189 12 G HA3 0.326 4.288 3.960 0.004 0.000 0.189 12 G C -1.802 173.087 174.900 -0.019 0.000 1.342 12 G CA -0.488 44.603 45.100 -0.016 0.000 1.026 12 G HN -0.057 nan 8.290 nan 0.000 0.579 13 P HA 0.162 nan 4.420 nan 0.000 0.251 13 P C 0.131 177.413 177.300 -0.030 0.000 1.223 13 P CA -0.072 63.015 63.100 -0.021 0.000 0.796 13 P CB 0.246 31.935 31.700 -0.017 0.000 1.068 14 V N 2.703 122.593 119.914 -0.041 0.000 2.446 14 V HA 0.136 4.258 4.120 0.004 0.000 0.276 14 V C 0.551 176.620 176.094 -0.041 0.000 1.030 14 V CA 0.213 62.480 62.300 -0.055 0.000 1.033 14 V CB -0.498 31.277 31.823 -0.080 0.000 0.993 14 V HN 0.288 nan 8.190 nan 0.000 0.477 15 Q N 4.073 123.852 119.800 -0.036 0.000 2.501 15 Q HA 0.914 5.256 4.340 0.004 0.000 0.288 15 Q C -0.433 175.553 176.000 -0.023 0.000 1.051 15 Q CA -0.791 54.997 55.803 -0.024 0.000 0.788 15 Q CB 2.863 31.589 28.738 -0.020 0.000 1.469 15 Q HN 0.773 nan 8.270 nan 0.000 0.416 16 G N 0.358 109.150 108.800 -0.014 0.000 2.349 16 G HA2 0.502 4.464 3.960 0.004 0.000 0.294 16 G HA3 0.502 4.464 3.960 0.004 0.000 0.294 16 G C -1.828 173.062 174.900 -0.016 0.000 1.380 16 G CA -0.864 44.226 45.100 -0.016 0.000 0.811 16 G HN 0.582 nan 8.290 nan 0.000 0.519 17 I N 0.808 121.357 120.570 -0.035 0.000 2.512 17 I HA 0.417 4.590 4.170 0.004 0.000 0.287 17 I C -1.035 175.010 176.117 -0.119 0.000 1.069 17 I CA -0.767 60.497 61.300 -0.060 0.000 1.056 17 I CB 1.970 39.931 38.000 -0.065 0.000 1.229 17 I HN 0.180 nan 8.210 nan 0.000 0.429 18 I N 4.949 125.435 120.570 -0.141 0.000 2.465 18 I HA 0.390 4.562 4.170 0.004 0.000 0.291 18 I C -0.546 175.293 176.117 -0.464 0.000 1.014 18 I CA -0.737 60.390 61.300 -0.289 0.000 1.093 18 I CB 1.835 39.738 38.000 -0.161 0.000 1.267 18 I HN 0.570 nan 8.210 nan 0.000 0.431 19 N N 5.272 123.468 118.700 -0.840 0.000 2.361 19 N HA 0.672 5.414 4.740 0.004 0.000 0.302 19 N C -1.347 173.562 175.510 -1.001 0.000 1.074 19 N CA -0.350 52.122 53.050 -0.963 0.000 0.850 19 N CB 1.849 39.247 38.487 -1.815 0.000 1.228 19 N HN 0.234 nan 8.380 nan 0.000 0.491 20 F N 0.353 120.084 119.950 -0.366 0.000 2.532 20 F HA 0.485 5.012 4.527 0.000 0.000 0.321 20 F C 0.168 176.005 175.800 0.062 0.000 1.089 20 F CA -0.687 57.263 58.000 -0.083 0.000 0.926 20 F CB 1.940 40.914 39.000 -0.043 0.000 1.168 20 F HN 0.317 nan 8.300 nan 0.000 0.459 21 E N 2.276 122.717 120.200 0.401 0.000 2.321 21 E HA 0.237 4.589 4.350 0.004 0.000 0.281 21 E C -1.844 174.899 176.600 0.239 0.000 0.910 21 E CA -0.683 55.916 56.400 0.332 0.000 0.770 21 E CB 1.978 31.937 29.700 0.433 0.000 1.225 21 E HN 0.733 nan 8.360 nan 0.000 0.417 22 Q N 4.573 124.473 119.800 0.165 0.000 2.347 22 Q HA 0.257 4.599 4.340 0.004 0.000 0.265 22 Q C 0.217 176.270 176.000 0.089 0.000 1.024 22 Q CA -0.408 55.466 55.803 0.118 0.000 0.731 22 Q CB 1.040 29.839 28.738 0.101 0.000 1.245 22 Q HN 0.531 nan 8.270 nan 0.000 0.472 23 K N 1.904 122.349 120.400 0.075 0.000 2.063 23 K HA -0.113 4.209 4.320 0.004 0.000 0.208 23 K C 0.063 176.689 176.600 0.043 0.000 1.048 23 K CA 1.212 57.530 56.287 0.053 0.000 0.928 23 K CB 0.247 32.770 32.500 0.038 0.000 0.713 23 K HN 0.475 nan 8.250 nan 0.000 0.442 24 E N -0.882 119.343 120.200 0.041 0.000 2.340 24 E HA 0.088 4.441 4.350 0.004 0.000 0.273 24 E C 0.145 176.765 176.600 0.033 0.000 0.891 24 E CA -0.248 56.171 56.400 0.032 0.000 0.757 24 E CB 2.015 31.729 29.700 0.024 0.000 1.231 24 E HN -0.052 nan 8.360 nan 0.000 0.439 25 S N 2.564 118.280 115.700 0.026 0.000 2.406 25 S HA -0.314 4.159 4.470 0.004 0.000 0.242 25 S C 0.921 175.534 174.600 0.022 0.000 1.079 25 S CA 2.638 60.851 58.200 0.022 0.000 1.133 25 S CB -0.402 62.807 63.200 0.014 0.000 1.005 25 S HN 0.631 nan 8.310 nan 0.000 0.443 26 N N 0.876 119.586 118.700 0.017 0.000 2.398 26 N HA 0.257 4.999 4.740 0.004 0.000 0.188 26 N C 0.692 176.218 175.510 0.027 0.000 1.122 26 N CA 0.194 53.253 53.050 0.015 0.000 0.866 26 N CB 0.090 38.580 38.487 0.005 0.000 0.970 26 N HN 0.493 nan 8.380 nan 0.000 0.462 27 G N 1.610 110.430 108.800 0.034 0.000 2.614 27 G HA2 0.129 4.091 3.960 0.004 0.000 0.239 27 G HA3 0.129 4.091 3.960 0.004 0.000 0.239 27 G C -2.385 172.547 174.900 0.054 0.000 1.240 27 G CA -0.743 44.382 45.100 0.041 0.000 0.842 27 G HN -0.024 nan 8.290 nan 0.000 0.584 28 P HA 0.141 nan 4.420 nan 0.000 0.266 28 P C -0.298 177.057 177.300 0.092 0.000 1.195 28 P CA -0.217 62.923 63.100 0.066 0.000 0.768 28 P CB 0.867 32.598 31.700 0.052 0.000 0.838 29 V N 4.420 124.406 119.914 0.119 0.000 2.394 29 V HA 0.202 4.324 4.120 0.004 0.000 0.282 29 V C 0.488 176.695 176.094 0.189 0.000 1.031 29 V CA -0.451 61.954 62.300 0.174 0.000 0.881 29 V CB 0.955 32.907 31.823 0.215 0.000 0.982 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 K N 3.706 124.238 120.400 0.220 0.000 2.276 30 K HA 0.510 4.832 4.320 0.004 0.000 0.285 30 K C -0.553 176.268 176.600 0.367 0.000 1.062 30 K CA -0.268 56.164 56.287 0.242 0.000 0.918 30 K CB 1.776 34.380 32.500 0.173 0.000 1.055 30 K HN 0.530 nan 8.250 nan 0.000 0.477 31 V N 4.729 124.794 119.914 0.251 0.000 2.448 31 V HA 0.739 4.861 4.120 0.004 0.000 0.295 31 V C -1.556 174.674 176.094 0.227 0.000 1.025 31 V CA -0.410 61.934 62.300 0.074 0.000 0.859 31 V CB 0.278 31.963 31.823 -0.231 0.000 0.988 31 V HN 0.917 nan 8.190 nan 0.000 0.431 32 W N 4.793 125.991 121.300 -0.170 0.000 3.042 32 W HA 0.996 5.657 4.660 0.001 0.000 0.342 32 W C -0.309 176.148 176.519 -0.103 0.000 1.240 32 W CA -0.233 57.049 57.345 -0.104 0.000 1.166 32 W CB 0.835 30.254 29.460 -0.068 0.000 1.469 32 W HN 1.279 nan 8.180 nan 0.000 0.579 33 G N 0.230 109.057 108.800 0.044 0.000 2.334 33 G HA2 0.387 4.349 3.960 0.004 0.000 0.249 33 G HA3 0.387 4.349 3.960 0.004 0.000 0.249 33 G C -1.562 173.334 174.900 -0.008 0.000 1.327 33 G CA -0.290 44.769 45.100 -0.069 0.000 0.979 33 G HN 1.042 nan 8.290 nan 0.000 0.471 34 S N -0.820 114.856 115.700 -0.039 0.000 2.541 34 S HA 0.802 5.274 4.470 0.004 0.000 0.280 34 S C -0.933 173.639 174.600 -0.047 0.000 1.112 34 S CA -0.633 57.547 58.200 -0.032 0.000 0.925 34 S CB 0.995 64.189 63.200 -0.011 0.000 1.067 34 S HN 0.750 nan 8.310 nan 0.000 0.479 35 I N 4.121 124.656 120.570 -0.058 0.000 2.498 35 I HA 0.474 4.646 4.170 0.004 0.000 0.290 35 I C -0.325 175.760 176.117 -0.053 0.000 1.032 35 I CA -0.838 60.427 61.300 -0.058 0.000 1.073 35 I CB 2.153 40.102 38.000 -0.085 0.000 1.251 35 I HN 0.579 nan 8.210 nan 0.000 0.426 36 K N 3.087 123.460 120.400 -0.044 0.000 2.258 36 K HA 0.837 5.159 4.320 0.004 0.000 0.236 36 K C 0.649 177.222 176.600 -0.046 0.000 1.008 36 K CA -0.380 55.885 56.287 -0.037 0.000 0.869 36 K CB 1.762 34.247 32.500 -0.024 0.000 1.171 36 K HN 0.777 nan 8.250 nan 0.000 0.447 37 G N -0.047 108.731 108.800 -0.036 0.000 2.143 37 G HA2 -0.187 3.775 3.960 0.004 0.000 0.249 37 G HA3 -0.187 3.775 3.960 0.004 0.000 0.249 37 G C -0.515 174.354 174.900 -0.051 0.000 0.981 37 G CA -0.021 45.058 45.100 -0.035 0.000 0.665 37 G HN 0.304 nan 8.290 nan 0.000 0.528 38 L N 2.034 123.217 121.223 -0.066 0.000 2.350 38 L HA 0.584 4.926 4.340 0.004 0.000 0.275 38 L C 1.537 178.424 176.870 0.027 0.000 1.099 38 L CA -0.001 54.774 54.840 -0.109 0.000 0.808 38 L CB 0.915 42.862 42.059 -0.187 0.000 1.149 38 L HN 0.415 nan 8.230 nan 0.000 0.442 39 T N 0.187 114.807 114.554 0.110 0.000 2.916 39 T HA 0.119 4.471 4.350 0.004 0.000 0.303 39 T C 0.316 175.160 174.700 0.241 0.000 1.025 39 T CA -0.687 61.516 62.100 0.172 0.000 1.142 39 T CB 0.292 69.273 68.868 0.189 0.000 0.947 39 T HN 0.579 nan 8.240 nan 0.000 0.544 40 E N 1.536 121.803 120.200 0.112 0.000 2.502 40 E HA 0.351 4.703 4.350 0.004 0.000 0.261 40 E C 0.989 177.600 176.600 0.017 0.000 0.974 40 E CA 1.076 57.517 56.400 0.068 0.000 0.936 40 E CB -0.324 29.395 29.700 0.032 0.000 0.926 40 E HN 1.126 nan 8.360 nan 0.000 0.459 41 G N 2.258 111.052 108.800 -0.010 0.000 2.472 41 G HA2 -0.191 3.771 3.960 0.004 0.000 0.205 41 G HA3 -0.191 3.771 3.960 0.004 0.000 0.205 41 G C -1.384 173.382 174.900 -0.223 0.000 1.270 41 G CA -0.539 44.504 45.100 -0.096 0.000 0.974 41 G HN 0.452 nan 8.290 nan 0.000 0.542 42 L N 2.012 123.066 121.223 -0.281 0.000 2.312 42 L HA 0.591 4.933 4.340 0.004 0.000 0.281 42 L C 0.216 176.819 176.870 -0.444 0.000 1.070 42 L CA -0.573 54.123 54.840 -0.239 0.000 0.805 42 L CB 0.917 42.908 42.059 -0.113 0.000 1.174 42 L HN 0.628 nan 8.230 nan 0.000 0.434 43 H N 2.027 121.116 119.070 0.032 0.000 2.658 43 H HA 0.337 4.895 4.556 0.003 0.000 0.337 43 H C 0.268 175.682 175.328 0.143 0.000 1.009 43 H CA -0.766 55.336 56.048 0.089 0.000 1.231 43 H CB 1.753 31.558 29.762 0.073 0.000 1.508 43 H HN 0.738 nan 8.280 nan 0.000 0.517 44 G N 2.296 111.276 108.800 0.300 0.000 2.225 44 G HA2 0.061 4.023 3.960 0.004 0.000 0.245 44 G HA3 0.061 4.023 3.960 0.004 0.000 0.245 44 G C -0.767 174.407 174.900 0.458 0.000 1.249 44 G CA 0.080 45.355 45.100 0.292 0.000 0.919 44 G HN 0.378 nan 8.290 nan 0.000 0.486 45 F N 3.164 123.118 119.950 0.006 0.000 2.366 45 F HA 0.469 4.997 4.527 0.001 0.000 0.366 45 F C -0.263 175.400 175.800 -0.229 0.000 1.096 45 F CA -1.283 56.729 58.000 0.021 0.000 1.060 45 F CB 1.096 40.090 39.000 -0.010 0.000 1.282 45 F HN 0.521 nan 8.300 nan 0.000 0.450 46 H N 2.578 121.732 119.070 0.140 0.000 2.600 46 H HA 0.567 5.126 4.556 0.004 0.000 0.357 46 H C -0.870 174.542 175.328 0.141 0.000 1.106 46 H CA -0.907 55.180 56.048 0.065 0.000 1.193 46 H CB 2.040 31.778 29.762 -0.040 0.000 1.594 46 H HN 0.218 nan 8.280 nan 0.000 0.526 47 V N 4.114 124.137 119.914 0.182 0.000 2.555 47 V HA 0.099 4.221 4.120 0.004 0.000 0.286 47 V C 0.333 176.589 176.094 0.270 0.000 1.044 47 V CA -0.076 62.336 62.300 0.187 0.000 1.026 47 V CB 0.067 31.936 31.823 0.077 0.000 0.981 47 V HN 0.765 nan 8.190 nan 0.000 0.480 48 H N 2.497 121.635 119.070 0.114 0.000 2.651 48 H HA 0.279 4.837 4.556 0.005 0.000 0.353 48 H C 0.717 175.994 175.328 -0.085 0.000 1.178 48 H CA -0.589 55.510 56.048 0.086 0.000 1.224 48 H CB 2.511 32.330 29.762 0.094 0.000 1.702 48 H HN 0.732 nan 8.280 nan 0.000 0.550 49 E N 1.508 121.629 120.200 -0.132 0.000 2.072 49 E HA -0.085 4.268 4.350 0.004 0.000 0.191 49 E C -0.449 175.800 176.600 -0.585 0.000 0.985 49 E CA 1.043 57.150 56.400 -0.489 0.000 0.801 49 E CB 0.287 29.450 29.700 -0.895 0.000 0.750 49 E HN 0.221 nan 8.360 nan 0.000 0.452 50 F N -0.674 119.292 119.950 0.027 0.000 2.450 50 F HA 0.425 4.956 4.527 0.006 0.000 0.332 50 F C 0.983 176.767 175.800 -0.028 0.000 1.093 50 F CA -0.842 57.152 58.000 -0.010 0.000 1.003 50 F CB 1.759 40.764 39.000 0.009 0.000 1.151 50 F HN -0.139 nan 8.300 nan 0.000 0.474 51 G N 1.229 110.106 108.800 0.128 0.000 3.741 51 G HA2 0.064 4.027 3.960 0.004 0.000 0.263 51 G HA3 0.064 4.027 3.960 0.004 0.000 0.263 51 G C -0.690 174.246 174.900 0.060 0.000 1.175 51 G CA -0.164 44.966 45.100 0.050 0.000 1.642 51 G HN 0.502 nan 8.290 nan 0.000 0.644 52 D N 0.440 120.898 120.400 0.096 0.000 2.392 52 D HA 0.123 4.765 4.640 0.004 0.000 0.228 52 D C 0.109 176.429 176.300 0.033 0.000 1.074 52 D CA -0.573 53.460 54.000 0.054 0.000 0.838 52 D CB 1.121 41.955 40.800 0.055 0.000 1.067 52 D HN 0.093 nan 8.370 nan 0.000 0.511 53 N N 1.792 120.498 118.700 0.010 0.000 2.279 53 N HA -0.038 4.704 4.740 0.004 0.000 0.226 53 N C 1.453 176.959 175.510 -0.007 0.000 1.126 53 N CA 0.192 53.241 53.050 -0.002 0.000 0.846 53 N CB 0.307 38.790 38.487 -0.007 0.000 1.050 53 N HN 0.389 nan 8.380 nan 0.000 0.502 54 T N -3.506 111.044 114.554 -0.008 0.000 2.788 54 T HA -0.046 4.306 4.350 0.004 0.000 0.268 54 T C 1.189 175.881 174.700 -0.013 0.000 1.044 54 T CA 1.039 63.131 62.100 -0.014 0.000 1.139 54 T CB -0.126 68.730 68.868 -0.021 0.000 0.867 54 T HN 0.122 nan 8.240 nan 0.000 0.454 55 A N 0.607 123.420 122.820 -0.012 0.000 2.793 55 A HA 0.741 5.063 4.320 0.004 0.000 0.301 55 A C 1.218 178.794 177.584 -0.012 0.000 1.172 55 A CA 0.080 52.110 52.037 -0.011 0.000 0.973 55 A CB -0.826 18.168 19.000 -0.010 0.000 1.164 55 A HN 1.221 nan 8.150 nan 0.000 0.542 56 G N -0.891 107.900 108.800 -0.015 0.000 2.539 56 G HA2 -0.305 3.657 3.960 0.004 0.000 0.256 56 G HA3 -0.305 3.657 3.960 0.004 0.000 0.256 56 G C 0.948 175.832 174.900 -0.028 0.000 1.233 56 G CA -0.030 45.057 45.100 -0.021 0.000 0.936 56 G HN 0.768 nan 8.290 nan 0.000 0.571 57 c N 0.553 119.126 118.600 -0.046 0.000 2.500 57 c HA 0.213 4.785 4.570 0.004 0.000 0.273 57 c C 3.061 177.110 174.090 -0.069 0.000 1.428 57 c CA 1.625 57.906 56.329 -0.079 0.000 1.766 57 c CB -1.498 40.939 42.510 -0.122 0.000 1.817 57 c HN 0.820 nan 8.230 nan 0.000 0.543 58 T N 1.578 116.113 114.554 -0.032 0.000 2.746 58 T HA -0.138 4.215 4.350 0.004 0.000 0.267 58 T C 1.892 176.611 174.700 0.031 0.000 1.039 58 T CA 2.067 64.165 62.100 -0.002 0.000 1.142 58 T CB -0.280 68.589 68.868 0.001 0.000 0.866 58 T HN 0.748 nan 8.240 nan 0.000 0.444 59 S N 1.364 117.082 115.700 0.029 0.000 2.607 59 S HA 0.297 4.770 4.470 0.004 0.000 0.224 59 S C 2.130 176.818 174.600 0.147 0.000 0.969 59 S CA 0.406 58.641 58.200 0.058 0.000 0.927 59 S CB -0.286 62.924 63.200 0.017 0.000 0.772 59 S HN 0.476 nan 8.310 nan 0.000 0.533 60 A N 1.508 124.407 122.820 0.131 0.000 2.172 60 A HA 0.476 4.799 4.320 0.004 0.000 0.216 60 A C 1.591 179.353 177.584 0.298 0.000 1.154 60 A CA 0.754 52.901 52.037 0.183 0.000 0.701 60 A CB -1.220 17.798 19.000 0.030 0.000 0.789 60 A HN 1.365 nan 8.150 nan 0.000 0.465 61 G N -0.912 108.085 108.800 0.329 0.000 2.584 61 G HA2 -0.142 3.820 3.960 0.004 0.000 0.229 61 G HA3 -0.142 3.820 3.960 0.004 0.000 0.229 61 G C -2.459 172.586 174.900 0.242 0.000 1.320 61 G CA -0.205 45.109 45.100 0.358 0.000 0.891 61 G HN 0.536 nan 8.290 nan 0.000 0.573 62 P HA 0.298 nan 4.420 nan 0.000 0.293 62 P C -0.173 177.060 177.300 -0.111 0.000 1.304 62 P CA -0.472 62.611 63.100 -0.028 0.000 0.767 62 P CB 0.374 32.013 31.700 -0.101 0.000 1.247 63 H N -0.942 117.835 119.070 -0.487 0.000 3.001 63 H HA -0.016 4.542 4.556 0.004 0.000 0.334 63 H C 0.067 175.218 175.328 -0.294 0.000 1.034 63 H CA -0.593 54.984 56.048 -0.786 0.000 1.420 63 H CB -0.175 28.660 29.762 -1.545 0.000 1.405 63 H HN 0.267 nan 8.280 nan 0.000 0.593 64 F N 3.799 123.729 119.950 -0.033 0.000 2.538 64 F HA -0.004 4.526 4.527 0.005 0.000 0.382 64 F C -0.039 175.857 175.800 0.160 0.000 1.069 64 F CA -0.443 57.572 58.000 0.025 0.000 1.138 64 F CB -0.227 38.774 39.000 0.002 0.000 1.068 64 F HN 0.472 nan 8.300 nan 0.000 0.556 65 N N 7.749 126.309 118.700 -0.235 0.000 2.726 65 N HA 0.336 5.078 4.740 0.004 0.000 0.253 65 N C -1.896 173.431 175.510 -0.306 0.000 1.530 65 N CA -1.214 51.659 53.050 -0.295 0.000 0.772 65 N CB 0.704 39.136 38.487 -0.092 0.000 1.220 65 N HN 0.252 nan 8.380 nan 0.000 0.508 66 P HA -0.074 nan 4.420 nan 0.000 0.219 66 P C 0.490 177.739 177.300 -0.085 0.000 1.150 66 P CA 0.569 63.535 63.100 -0.224 0.000 0.814 66 P CB 0.510 32.061 31.700 -0.248 0.000 0.787 80 H N 2.661 121.703 119.070 -0.046 0.000 2.948 80 H HA 0.062 4.622 4.556 0.007 0.000 0.351 80 H C 0.271 175.510 175.328 -0.147 0.000 1.079 80 H CA 0.577 56.566 56.048 -0.098 0.000 1.407 80 H CB 1.089 30.826 29.762 -0.042 0.000 1.373 80 H HN 0.402 nan 8.280 nan 0.000 0.605 81 V N 3.464 123.114 119.914 -0.440 0.000 2.407 81 V HA -0.190 3.932 4.120 0.004 0.000 0.248 81 V C 2.517 178.295 176.094 -0.526 0.000 1.055 81 V CA 2.277 64.261 62.300 -0.527 0.000 1.049 81 V CB -0.870 30.485 31.823 -0.780 0.000 0.662 81 V HN 0.976 nan 8.190 nan 0.000 0.455 82 G N -0.765 107.595 108.800 -0.734 0.000 3.181 82 G HA2 -0.054 3.908 3.960 0.004 0.000 0.219 82 G HA3 -0.054 3.908 3.960 0.004 0.000 0.219 82 G C 0.324 174.835 174.900 -0.647 0.000 1.182 82 G CA -0.089 44.783 45.100 -0.380 0.000 0.791 82 G HN 0.426 nan 8.290 nan 0.000 0.537 83 D N 0.964 120.719 120.400 -1.074 0.000 2.374 83 D HA 0.131 4.774 4.640 0.004 0.000 0.240 83 D C 0.927 177.037 176.300 -0.317 0.000 1.229 83 D CA -0.188 53.517 54.000 -0.491 0.000 0.895 83 D CB 0.534 41.199 40.800 -0.225 0.000 1.046 83 D HN 0.080 nan 8.370 nan 0.000 0.498 84 L N 3.272 124.294 121.223 -0.334 0.000 2.818 84 L HA 0.258 4.600 4.340 0.004 0.000 0.243 84 L C 1.575 178.431 176.870 -0.023 0.000 1.185 84 L CA -0.097 54.666 54.840 -0.127 0.000 0.988 84 L CB -0.232 41.765 42.059 -0.103 0.000 1.292 84 L HN 0.632 nan 8.230 nan 0.000 0.519 85 G N 1.189 109.927 108.800 -0.103 0.000 2.523 85 G HA2 -0.262 3.700 3.960 0.004 0.000 0.271 85 G HA3 -0.262 3.700 3.960 0.004 0.000 0.271 85 G C -0.140 174.766 174.900 0.010 0.000 1.146 85 G CA -0.243 44.841 45.100 -0.027 0.000 0.961 85 G HN 0.347 nan 8.290 nan 0.000 0.549 86 N N -0.405 118.323 118.700 0.047 0.000 2.405 86 N HA 0.637 5.379 4.740 0.004 0.000 0.285 86 N C -0.191 175.305 175.510 -0.023 0.000 1.262 86 N CA 0.213 53.294 53.050 0.052 0.000 0.773 86 N CB 2.375 40.875 38.487 0.022 0.000 1.490 86 N HN 1.316 nan 8.380 nan 0.000 0.486 87 V N -1.935 117.927 119.914 -0.086 0.000 2.881 87 V HA 0.777 4.899 4.120 0.004 0.000 0.316 87 V C -0.163 175.906 176.094 -0.042 0.000 1.070 87 V CA -0.432 61.756 62.300 -0.187 0.000 0.976 87 V CB 1.575 33.116 31.823 -0.470 0.000 1.038 87 V HN 0.635 nan 8.190 nan 0.000 0.446 88 T N 2.690 117.217 114.554 -0.045 0.000 2.833 88 T HA 0.739 5.091 4.350 0.004 0.000 0.297 88 T C -0.000 174.713 174.700 0.022 0.000 1.015 88 T CA 0.132 62.230 62.100 -0.003 0.000 0.963 88 T CB 0.980 69.835 68.868 -0.022 0.000 0.955 88 T HN 1.318 nan 8.240 nan 0.000 0.449 89 A N 3.804 126.678 122.820 0.090 0.000 2.362 89 A HA 0.538 4.860 4.320 0.004 0.000 0.276 89 A C 0.607 178.216 177.584 0.041 0.000 1.153 89 A CA -0.826 51.256 52.037 0.075 0.000 0.813 89 A CB -0.005 19.081 19.000 0.143 0.000 1.081 89 A HN 0.870 nan 8.150 nan 0.000 0.507 90 D N 2.174 122.586 120.400 0.019 0.000 2.372 90 D HA -0.050 4.592 4.640 0.004 0.000 0.243 90 D C 1.239 177.549 176.300 0.017 0.000 1.297 90 D CA 0.161 54.168 54.000 0.012 0.000 0.958 90 D CB 0.442 41.245 40.800 0.004 0.000 1.114 90 D HN 0.586 nan 8.370 nan 0.000 0.496 91 K N -0.687 119.720 120.400 0.011 0.000 2.152 91 K HA -0.191 4.131 4.320 0.004 0.000 0.206 91 K C 0.372 176.980 176.600 0.013 0.000 1.048 91 K CA 1.433 57.728 56.287 0.012 0.000 0.933 91 K CB -0.248 32.256 32.500 0.008 0.000 0.721 91 K HN 0.234 nan 8.250 nan 0.000 0.447 92 D N 0.569 120.975 120.400 0.010 0.000 2.336 92 D HA 0.060 4.702 4.640 0.004 0.000 0.229 92 D C 0.822 177.127 176.300 0.008 0.000 1.061 92 D CA 0.956 54.961 54.000 0.008 0.000 0.875 92 D CB 0.426 41.228 40.800 0.004 0.000 0.904 92 D HN 0.565 nan 8.370 nan 0.000 0.525 93 G N 0.458 109.267 108.800 0.015 0.000 2.160 93 G HA2 -0.274 3.689 3.960 0.004 0.000 0.251 93 G HA3 -0.274 3.689 3.960 0.004 0.000 0.251 93 G C 0.227 175.126 174.900 -0.002 0.000 1.008 93 G CA 0.149 45.258 45.100 0.015 0.000 0.724 93 G HN 0.298 nan 8.290 nan 0.000 0.514 94 V N 0.677 120.590 119.914 -0.001 0.000 2.328 94 V HA 0.711 4.833 4.120 0.004 0.000 0.278 94 V C 0.672 176.758 176.094 -0.013 0.000 1.021 94 V CA -0.207 62.086 62.300 -0.012 0.000 0.838 94 V CB 1.442 33.260 31.823 -0.009 0.000 0.999 94 V HN 1.054 nan 8.190 nan 0.000 0.447 95 A N 3.459 126.261 122.820 -0.030 0.000 2.366 95 A HA 0.485 4.807 4.320 0.004 0.000 0.322 95 A C -0.169 177.379 177.584 -0.059 0.000 1.397 95 A CA -0.386 51.622 52.037 -0.048 0.000 0.984 95 A CB -0.209 18.741 19.000 -0.083 0.000 1.149 95 A HN 0.853 nan 8.150 nan 0.000 0.540 96 D N 2.216 122.593 120.400 -0.038 0.000 2.441 96 D HA 0.368 5.010 4.640 0.004 0.000 0.221 96 D C -0.107 176.178 176.300 -0.025 0.000 1.156 96 D CA 0.201 54.188 54.000 -0.022 0.000 0.896 96 D CB 0.876 41.676 40.800 -0.001 0.000 1.028 96 D HN 0.291 nan 8.370 nan 0.000 0.509 97 V N 2.494 122.384 119.914 -0.039 0.000 2.572 97 V HA 0.279 4.401 4.120 0.004 0.000 0.291 97 V C 0.442 176.571 176.094 0.057 0.000 1.039 97 V CA -0.019 62.253 62.300 -0.048 0.000 1.055 97 V CB 1.230 32.979 31.823 -0.123 0.000 0.969 97 V HN 0.460 nan 8.190 nan 0.000 0.482 98 S N 6.067 121.792 115.700 0.042 0.000 2.737 98 S HA 0.713 5.185 4.470 0.004 0.000 0.269 98 S C -1.061 173.576 174.600 0.061 0.000 1.150 98 S CA -0.517 57.729 58.200 0.076 0.000 1.077 98 S CB 0.297 63.517 63.200 0.034 0.000 1.075 98 S HN 0.561 nan 8.310 nan 0.000 0.476 99 I N 3.000 123.628 120.570 0.096 0.000 2.769 99 I HA 0.520 4.692 4.170 0.004 0.000 0.298 99 I C -0.498 175.677 176.117 0.096 0.000 1.128 99 I CA -0.712 60.642 61.300 0.090 0.000 1.031 99 I CB 2.436 40.512 38.000 0.126 0.000 1.235 99 I HN 0.482 nan 8.210 nan 0.000 0.423 100 E N 3.941 124.185 120.200 0.073 0.000 2.210 100 E HA 0.350 4.702 4.350 0.004 0.000 0.266 100 E C -1.634 175.006 176.600 0.068 0.000 0.883 100 E CA -0.548 55.896 56.400 0.073 0.000 0.761 100 E CB 2.836 32.565 29.700 0.047 0.000 1.156 100 E HN 0.486 nan 8.360 nan 0.000 0.412 101 D N 0.848 121.297 120.400 0.081 0.000 2.671 101 D HA 0.269 4.911 4.640 0.004 0.000 0.232 101 D C -0.412 175.927 176.300 0.064 0.000 1.114 101 D CA -0.483 53.554 54.000 0.061 0.000 0.858 101 D CB 1.950 42.784 40.800 0.057 0.000 1.544 101 D HN 0.273 nan 8.370 nan 0.000 0.471 102 S N 1.219 116.947 115.700 0.046 0.000 2.603 102 S HA 0.113 4.585 4.470 0.004 0.000 0.232 102 S C 1.328 175.965 174.600 0.062 0.000 1.016 102 S CA -0.283 57.948 58.200 0.051 0.000 0.976 102 S CB 1.019 64.242 63.200 0.037 0.000 0.921 102 S HN 0.360 nan 8.310 nan 0.000 0.516 103 V N 2.147 122.091 119.914 0.049 0.000 2.788 103 V HA 0.269 4.391 4.120 0.004 0.000 0.241 103 V C 0.969 177.109 176.094 0.078 0.000 1.083 103 V CA 0.225 62.555 62.300 0.050 0.000 1.103 103 V CB -0.246 31.544 31.823 -0.054 0.000 0.800 103 V HN 0.589 nan 8.190 nan 0.000 0.476 104 I N -1.027 119.567 120.570 0.041 0.000 2.779 104 I HA 0.485 4.658 4.170 0.004 0.000 0.285 104 I C 0.088 176.278 176.117 0.122 0.000 1.134 104 I CA 0.629 61.973 61.300 0.073 0.000 1.398 104 I CB 0.899 38.936 38.000 0.062 0.000 1.404 104 I HN 0.063 nan 8.210 nan 0.000 0.587 105 S N 3.777 119.558 115.700 0.136 0.000 2.632 105 S HA 0.590 5.062 4.470 0.004 0.000 0.289 105 S C 0.069 174.690 174.600 0.036 0.000 1.115 105 S CA -0.919 57.342 58.200 0.101 0.000 0.889 105 S CB 1.712 64.985 63.200 0.121 0.000 1.116 105 S HN 0.693 nan 8.310 nan 0.000 0.486 106 L N 2.504 123.741 121.223 0.023 0.000 2.791 106 L HA 0.367 4.710 4.340 0.004 0.000 0.239 106 L C 0.071 176.940 176.870 -0.001 0.000 1.203 106 L CA -0.108 54.723 54.840 -0.015 0.000 1.002 106 L CB -0.466 41.597 42.059 0.007 0.000 1.295 106 L HN 0.682 nan 8.230 nan 0.000 0.504 107 S N -2.020 113.691 115.700 0.019 0.000 2.622 107 S HA 0.689 5.161 4.470 0.004 0.000 0.275 107 S C -0.243 174.379 174.600 0.038 0.000 1.112 107 S CA -0.183 58.029 58.200 0.020 0.000 0.837 107 S CB 1.576 64.786 63.200 0.017 0.000 1.082 107 S HN 0.435 nan 8.310 nan 0.000 0.456 108 G N 2.050 110.868 108.800 0.031 0.000 2.681 108 G HA2 -0.062 3.900 3.960 0.004 0.000 0.220 108 G HA3 -0.062 3.900 3.960 0.004 0.000 0.220 108 G C -0.162 174.781 174.900 0.072 0.000 1.353 108 G CA 0.945 46.063 45.100 0.029 0.000 0.872 108 G HN 1.850 nan 8.290 nan 0.000 0.557 109 D N -1.796 118.644 120.400 0.067 0.000 2.340 109 D HA 0.111 4.753 4.640 0.004 0.000 0.220 109 D C 1.187 177.706 176.300 0.364 0.000 1.039 109 D CA 1.214 55.307 54.000 0.155 0.000 0.866 109 D CB -0.234 40.625 40.800 0.099 0.000 0.913 109 D HN 0.737 nan 8.370 nan 0.000 0.523 110 H N -1.007 118.144 119.070 0.135 0.000 2.594 110 H HA 0.209 4.765 4.556 -0.001 0.000 0.279 110 H C 0.183 175.662 175.328 0.252 0.000 1.042 110 H CA -0.786 55.382 56.048 0.200 0.000 1.177 110 H CB 0.450 30.255 29.762 0.072 0.000 1.524 110 H HN 0.162 nan 8.280 nan 0.000 0.537 111 C N 2.547 122.000 119.300 0.255 0.000 2.523 111 C HA -0.026 4.436 4.460 0.004 0.000 0.406 111 C C 1.969 176.905 174.990 -0.091 0.000 1.449 111 C CA 0.109 59.169 59.018 0.070 0.000 1.588 111 C CB -1.364 26.389 27.740 0.022 0.000 2.514 111 C HN 0.672 nan 8.230 nan 0.000 0.606 112 I N 2.995 123.452 120.570 -0.187 0.000 4.082 112 I HA 0.245 4.417 4.170 0.004 0.000 0.337 112 I C 0.683 176.578 176.117 -0.369 0.000 1.352 112 I CA -0.064 61.013 61.300 -0.373 0.000 1.097 112 I CB -0.344 37.460 38.000 -0.326 0.000 1.048 112 I HN 0.492 nan 8.210 nan 0.000 0.393 113 T N 2.550 116.941 114.554 -0.272 0.000 2.870 113 T HA 0.424 4.776 4.350 0.004 0.000 0.300 113 T C 1.174 175.763 174.700 -0.186 0.000 0.989 113 T CA 0.938 62.906 62.100 -0.220 0.000 1.139 113 T CB 1.000 69.781 68.868 -0.146 0.000 0.920 113 T HN 0.721 nan 8.240 nan 0.000 0.537 114 G N 3.120 111.826 108.800 -0.157 0.000 2.157 114 G HA2 -0.206 3.756 3.960 0.004 0.000 0.239 114 G HA3 -0.206 3.756 3.960 0.004 0.000 0.239 114 G C 0.280 175.104 174.900 -0.128 0.000 0.982 114 G CA -0.175 44.858 45.100 -0.111 0.000 0.650 114 G HN 0.673 nan 8.290 nan 0.000 0.527 115 R N -0.665 119.716 120.500 -0.199 0.000 2.867 115 R HA 0.728 5.071 4.340 0.004 0.000 0.227 115 R C -0.598 175.626 176.300 -0.127 0.000 1.372 115 R CA -0.363 55.614 56.100 -0.205 0.000 1.083 115 R CB 0.701 30.756 30.300 -0.409 0.000 1.596 115 R HN 0.110 nan 8.270 nan 0.000 0.522 116 T N 1.774 116.287 114.554 -0.068 0.000 2.786 116 T HA 0.296 4.648 4.350 0.004 0.000 0.283 116 T C -0.907 173.813 174.700 0.032 0.000 0.992 116 T CA -0.596 61.498 62.100 -0.010 0.000 0.954 116 T CB 1.056 69.931 68.868 0.011 0.000 0.934 116 T HN 0.194 nan 8.240 nan 0.000 0.440 117 L N 5.421 126.655 121.223 0.019 0.000 2.276 117 L HA 0.675 5.017 4.340 0.004 0.000 0.286 117 L C -0.956 175.934 176.870 0.034 0.000 1.061 117 L CA -0.132 54.728 54.840 0.033 0.000 0.807 117 L CB 0.682 42.767 42.059 0.042 0.000 1.177 117 L HN 0.420 nan 8.230 nan 0.000 0.429 118 V N 5.960 125.926 119.914 0.086 0.000 2.487 118 V HA 0.405 4.527 4.120 0.004 0.000 0.298 118 V C -0.423 175.797 176.094 0.208 0.000 1.028 118 V CA -0.779 61.531 62.300 0.017 0.000 0.860 118 V CB 1.751 33.406 31.823 -0.280 0.000 0.991 118 V HN 0.576 nan 8.190 nan 0.000 0.427 119 V N 5.478 125.487 119.914 0.159 0.000 2.407 119 V HA 0.505 4.627 4.120 0.004 0.000 0.278 119 V C -0.191 175.955 176.094 0.086 0.000 1.037 119 V CA -0.079 62.383 62.300 0.271 0.000 0.900 119 V CB 0.944 32.895 31.823 0.214 0.000 0.983 119 V HN 0.883 nan 8.190 nan 0.000 0.459 120 H N 3.870 123.092 119.070 0.253 0.000 2.525 120 H HA 0.303 4.862 4.556 0.004 0.000 0.340 120 H C 0.609 176.090 175.328 0.254 0.000 1.168 120 H CA -0.223 55.964 56.048 0.232 0.000 1.247 120 H CB 2.091 32.026 29.762 0.288 0.000 1.568 120 H HN 0.796 nan 8.280 nan 0.000 0.536 121 E N 1.327 121.712 120.200 0.308 0.000 2.038 121 E HA -0.122 4.230 4.350 0.004 0.000 0.195 121 E C -0.187 176.590 176.600 0.295 0.000 1.000 121 E CA 1.298 57.862 56.400 0.274 0.000 0.803 121 E CB 0.316 30.120 29.700 0.175 0.000 0.750 121 E HN 0.398 nan 8.360 nan 0.000 0.448 122 K N 0.006 120.542 120.400 0.228 0.000 2.118 122 K HA 0.446 4.768 4.320 0.004 0.000 0.254 122 K C -0.567 176.099 176.600 0.110 0.000 0.961 122 K CA -0.458 55.903 56.287 0.123 0.000 0.876 122 K CB 1.736 34.294 32.500 0.097 0.000 1.077 122 K HN 0.046 nan 8.250 nan 0.000 0.440 123 A N 2.106 124.936 122.820 0.016 0.000 2.587 123 A HA -0.087 4.236 4.320 0.004 0.000 0.235 123 A C 0.307 177.931 177.584 0.066 0.000 1.044 123 A CA 0.149 52.198 52.037 0.019 0.000 0.754 123 A CB -0.126 18.863 19.000 -0.020 0.000 0.968 123 A HN 0.761 nan 8.150 nan 0.000 0.509 143 R N 1.044 121.505 120.500 -0.065 0.000 2.229 143 R HA 0.509 4.851 4.340 0.004 0.000 0.332 143 R C 0.585 176.810 176.300 -0.124 0.000 0.989 143 R CA -0.578 55.393 56.100 -0.215 0.000 0.842 143 R CB 0.802 30.938 30.300 -0.272 0.000 1.119 143 R HN 0.592 nan 8.270 nan 0.000 0.456 144 L N 1.343 122.502 121.223 -0.107 0.000 2.095 144 L HA 0.174 4.516 4.340 0.004 0.000 0.204 144 L C 0.906 177.735 176.870 -0.069 0.000 1.080 144 L CA 0.829 55.629 54.840 -0.066 0.000 0.759 144 L CB -0.032 41.989 42.059 -0.065 0.000 0.914 144 L HN 0.641 nan 8.230 nan 0.000 0.439 145 A N -1.273 121.502 122.820 -0.075 0.000 2.610 145 A HA 0.633 4.955 4.320 0.004 0.000 0.291 145 A C -1.369 176.184 177.584 -0.052 0.000 1.086 145 A CA -0.437 51.569 52.037 -0.053 0.000 0.677 145 A CB 1.385 20.365 19.000 -0.033 0.000 1.278 145 A HN 0.269 nan 8.150 nan 0.000 0.414 146 c N -1.163 117.415 118.600 -0.037 0.000 3.307 146 c HA 1.022 5.594 4.570 0.004 0.000 0.333 146 c C 0.056 174.139 174.090 -0.011 0.000 1.291 146 c CA 0.002 56.310 56.329 -0.034 0.000 1.273 146 c CB 1.181 43.642 42.510 -0.082 0.000 1.580 146 c HN 2.338 nan 8.230 nan 0.000 0.481 147 G N 0.129 108.930 108.800 0.001 0.000 2.692 147 G HA2 0.667 4.629 3.960 0.004 0.000 0.291 147 G HA3 0.667 4.629 3.960 0.004 0.000 0.291 147 G C -1.486 173.412 174.900 -0.002 0.000 1.423 147 G CA -0.622 44.479 45.100 0.003 0.000 0.843 147 G HN 1.247 nan 8.290 nan 0.000 0.486 148 V N 1.159 121.068 119.914 -0.009 0.000 2.530 148 V HA 0.215 4.337 4.120 0.004 0.000 0.282 148 V C 0.594 176.667 176.094 -0.035 0.000 1.048 148 V CA -0.267 62.018 62.300 -0.025 0.000 0.997 148 V CB 1.147 32.956 31.823 -0.024 0.000 0.987 148 V HN 0.508 nan 8.190 nan 0.000 0.477 149 I N 4.914 125.435 120.570 -0.081 0.000 2.483 149 I HA 0.301 4.473 4.170 0.004 0.000 0.291 149 I C 1.071 177.122 176.117 -0.110 0.000 1.112 149 I CA 0.618 61.842 61.300 -0.126 0.000 1.350 149 I CB 0.082 37.890 38.000 -0.320 0.000 1.419 149 I HN 0.733 nan 8.210 nan 0.000 0.523 150 G N 6.455 115.219 108.800 -0.059 0.000 2.471 150 G HA2 0.665 4.627 3.960 0.004 0.000 0.332 150 G HA3 0.665 4.627 3.960 0.004 0.000 0.332 150 G C -0.413 174.463 174.900 -0.040 0.000 1.176 150 G CA -0.839 44.234 45.100 -0.046 0.000 0.949 150 G HN 0.471 nan 8.290 nan 0.000 0.488 151 I N 1.235 121.786 120.570 -0.032 0.000 2.533 151 I HA 0.339 4.511 4.170 0.004 0.000 0.284 151 I C 0.911 177.027 176.117 -0.002 0.000 1.109 151 I CA 0.140 61.429 61.300 -0.018 0.000 1.412 151 I CB 1.118 39.108 38.000 -0.015 0.000 1.396 151 I HN 0.487 nan 8.210 nan 0.000 0.543 152 A N 6.156 128.983 122.820 0.011 0.000 2.311 152 A HA 0.473 4.795 4.320 0.004 0.000 0.334 152 A C -0.202 177.396 177.584 0.023 0.000 1.139 152 A CA -0.562 51.485 52.037 0.016 0.000 0.830 152 A CB 1.131 20.143 19.000 0.021 0.000 1.234 152 A HN 0.715 nan 8.150 nan 0.000 0.483 153 Q N 0.000 119.814 119.800 0.023 0.000 2.315 153 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481