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 3ecw_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNRAGcTSA GPHFNPLXXX XXXXXXXXXH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH 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 0.000 177.623 177.584 0.066 0.000 1.274 1 A CA 0.000 52.073 52.037 0.061 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 T N 1.593 116.184 114.554 0.061 0.000 2.888 2 T HA 0.388 4.738 4.350 0.000 0.000 0.301 2 T C -0.004 174.746 174.700 0.084 0.000 1.001 2 T CA 0.620 62.752 62.100 0.054 0.000 1.147 2 T CB -0.029 68.859 68.868 0.034 0.000 0.931 2 T HN 0.472 nan 8.240 nan 0.000 0.541 3 K N 2.626 123.073 120.400 0.078 0.000 2.316 3 K HA 0.766 5.087 4.320 0.000 0.000 0.251 3 K C -0.907 175.731 176.600 0.064 0.000 0.934 3 K CA -0.956 55.393 56.287 0.104 0.000 0.802 3 K CB 2.244 34.809 32.500 0.107 0.000 1.171 3 K HN 0.614 nan 8.250 nan 0.000 0.426 4 A N 1.443 124.314 122.820 0.087 0.000 2.527 4 A HA 0.804 5.125 4.320 0.000 0.000 0.293 4 A C -1.559 176.119 177.584 0.156 0.000 1.117 4 A CA -0.758 51.306 52.037 0.044 0.000 0.723 4 A CB 2.055 20.983 19.000 -0.120 0.000 1.313 4 A HN 0.434 nan 8.150 nan 0.000 0.411 5 V N -0.476 119.505 119.914 0.111 0.000 3.049 5 V HA 0.735 4.855 4.120 0.000 0.000 0.309 5 V C -1.436 174.730 176.094 0.120 0.000 1.148 5 V CA -0.291 62.076 62.300 0.112 0.000 0.990 5 V CB 1.804 33.633 31.823 0.011 0.000 1.039 5 V HN 1.798 nan 8.190 nan 0.000 0.430 6 C N 5.432 124.812 119.300 0.134 0.000 2.607 6 C HA 0.738 5.198 4.460 0.000 0.000 0.350 6 C C -0.937 174.085 174.990 0.053 0.000 1.101 6 C CA -0.338 58.745 59.018 0.109 0.000 1.282 6 C CB 0.650 28.523 27.740 0.222 0.000 1.825 6 C HN 0.848 nan 8.230 nan 0.000 0.460 7 V N 7.423 127.353 119.914 0.026 0.000 2.348 7 V HA 0.365 4.485 4.120 0.000 0.000 0.270 7 V C -0.165 175.940 176.094 0.018 0.000 1.037 7 V CA -0.376 61.932 62.300 0.013 0.000 0.872 7 V CB 0.950 32.774 31.823 0.003 0.000 1.002 7 V HN 0.676 nan 8.190 nan 0.000 0.464 8 L N 6.314 127.551 121.223 0.024 0.000 2.305 8 L HA 0.554 4.894 4.340 0.000 0.000 0.281 8 L C 0.253 177.125 176.870 0.004 0.000 1.085 8 L CA 0.194 55.047 54.840 0.022 0.000 0.813 8 L CB 0.687 42.773 42.059 0.045 0.000 1.157 8 L HN 0.599 nan 8.230 nan 0.000 0.436 9 K N 1.059 121.456 120.400 -0.005 0.000 2.508 9 K HA 0.803 5.123 4.320 0.000 0.000 0.260 9 K C -0.359 176.228 176.600 -0.021 0.000 0.949 9 K CA -0.741 55.538 56.287 -0.013 0.000 0.834 9 K CB 2.938 35.431 32.500 -0.011 0.000 1.365 9 K HN 0.761 nan 8.250 nan 0.000 0.437 10 G N -0.054 108.731 108.800 -0.024 0.000 3.021 10 G HA2 0.165 4.125 3.960 0.000 0.000 0.290 10 G HA3 0.165 4.125 3.960 0.000 0.000 0.290 10 G C -0.503 174.382 174.900 -0.025 0.000 1.291 10 G CA -0.313 44.769 45.100 -0.030 0.000 0.834 10 G HN 0.486 nan 8.290 nan 0.000 0.564 11 D N -0.374 120.011 120.400 -0.025 0.000 2.289 11 D HA 0.151 4.791 4.640 0.000 0.000 0.207 11 D C 1.555 177.844 176.300 -0.017 0.000 0.966 11 D CA 0.994 54.983 54.000 -0.019 0.000 0.868 11 D CB 0.310 41.099 40.800 -0.018 0.000 0.943 11 D HN 0.407 nan 8.370 nan 0.000 0.514 12 G N 0.739 109.526 108.800 -0.021 0.000 2.736 12 G HA2 0.317 4.277 3.960 0.000 0.000 0.229 12 G HA3 0.317 4.277 3.960 0.000 0.000 0.229 12 G C -1.688 173.199 174.900 -0.021 0.000 1.380 12 G CA -0.533 44.555 45.100 -0.020 0.000 1.040 12 G HN -0.068 nan 8.290 nan 0.000 0.568 13 P HA 0.149 nan 4.420 nan 0.000 0.257 13 P C 0.006 177.290 177.300 -0.026 0.000 1.281 13 P CA -0.099 62.989 63.100 -0.020 0.000 0.826 13 P CB 0.244 31.934 31.700 -0.016 0.000 1.237 14 V N 2.878 122.771 119.914 -0.036 0.000 2.479 14 V HA 0.100 4.220 4.120 0.000 0.000 0.281 14 V C 0.645 176.722 176.094 -0.029 0.000 1.031 14 V CA 0.324 62.598 62.300 -0.044 0.000 1.038 14 V CB 0.148 31.930 31.823 -0.068 0.000 0.981 14 V HN 0.317 nan 8.190 nan 0.000 0.478 15 Q N 4.343 124.129 119.800 -0.023 0.000 2.416 15 Q HA 0.862 5.203 4.340 0.000 0.000 0.281 15 Q C -0.505 175.488 176.000 -0.011 0.000 1.067 15 Q CA -0.768 55.026 55.803 -0.014 0.000 0.809 15 Q CB 2.957 31.687 28.738 -0.012 0.000 1.418 15 Q HN 0.737 nan 8.270 nan 0.000 0.411 16 G N 1.019 109.817 108.800 -0.003 0.000 2.495 16 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 16 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 16 G C -1.581 173.314 174.900 -0.007 0.000 1.397 16 G CA -0.808 44.288 45.100 -0.006 0.000 0.790 16 G HN 0.541 nan 8.290 nan 0.000 0.486 17 I N 0.880 121.435 120.570 -0.026 0.000 2.466 17 I HA 0.444 4.614 4.170 0.000 0.000 0.289 17 I C -1.035 175.017 176.117 -0.108 0.000 1.026 17 I CA -0.725 60.545 61.300 -0.050 0.000 1.078 17 I CB 1.800 39.766 38.000 -0.056 0.000 1.249 17 I HN 0.169 nan 8.210 nan 0.000 0.429 18 I N 5.477 125.967 120.570 -0.132 0.000 2.466 18 I HA 0.370 4.540 4.170 0.000 0.000 0.289 18 I C -0.312 175.513 176.117 -0.486 0.000 1.026 18 I CA -0.568 60.558 61.300 -0.289 0.000 1.078 18 I CB 1.835 39.744 38.000 -0.151 0.000 1.249 18 I HN 0.515 nan 8.210 nan 0.000 0.429 19 N N 5.659 123.824 118.700 -0.891 0.000 2.456 19 N HA 0.598 5.338 4.740 0.000 0.000 0.296 19 N C -1.172 173.696 175.510 -1.071 0.000 1.102 19 N CA -0.207 52.193 53.050 -1.083 0.000 0.924 19 N CB 2.107 39.410 38.487 -1.972 0.000 1.186 19 N HN 0.232 nan 8.380 nan 0.000 0.492 20 F N 0.110 119.801 119.950 -0.432 0.000 2.551 20 F HA 0.409 4.936 4.527 0.001 0.000 0.316 20 F C 0.448 176.288 175.800 0.067 0.000 1.089 20 F CA -0.650 57.286 58.000 -0.106 0.000 0.915 20 F CB 2.153 41.120 39.000 -0.056 0.000 1.186 20 F HN 0.200 nan 8.300 nan 0.000 0.456 21 E N 1.824 122.276 120.200 0.419 0.000 2.304 21 E HA 0.232 4.582 4.350 0.000 0.000 0.277 21 E C -1.744 175.001 176.600 0.242 0.000 0.898 21 E CA -0.706 55.904 56.400 0.349 0.000 0.764 21 E CB 2.346 32.321 29.700 0.458 0.000 1.216 21 E HN 0.676 nan 8.360 nan 0.000 0.419 22 Q N 3.967 123.869 119.800 0.169 0.000 2.397 22 Q HA 0.227 4.567 4.340 0.000 0.000 0.260 22 Q C 0.219 176.274 176.000 0.091 0.000 1.002 22 Q CA -0.485 55.390 55.803 0.121 0.000 0.716 22 Q CB 0.952 29.752 28.738 0.103 0.000 1.258 22 Q HN 0.342 nan 8.270 nan 0.000 0.477 23 K N 1.139 121.586 120.400 0.079 0.000 2.217 23 K HA -0.040 4.280 4.320 0.000 0.000 0.202 23 K C 0.039 176.666 176.600 0.044 0.000 1.051 23 K CA 1.033 57.354 56.287 0.057 0.000 0.952 23 K CB 0.443 32.970 32.500 0.045 0.000 0.736 23 K HN 0.631 nan 8.250 nan 0.000 0.453 24 E N -0.083 120.143 120.200 0.044 0.000 2.224 24 E HA 0.148 4.498 4.350 0.000 0.000 0.265 24 E C 0.283 176.905 176.600 0.037 0.000 0.878 24 E CA -0.219 56.201 56.400 0.035 0.000 0.759 24 E CB 1.663 31.379 29.700 0.027 0.000 1.164 24 E HN -0.097 nan 8.360 nan 0.000 0.414 25 S N 2.947 118.665 115.700 0.030 0.000 2.440 25 S HA -0.252 4.218 4.470 0.000 0.000 0.240 25 S C 0.981 175.597 174.600 0.026 0.000 1.014 25 S CA 1.603 59.820 58.200 0.028 0.000 0.980 25 S CB -0.550 62.662 63.200 0.019 0.000 0.775 25 S HN 0.659 nan 8.310 nan 0.000 0.499 26 N N 1.298 120.011 118.700 0.022 0.000 2.273 26 N HA 0.337 5.077 4.740 0.000 0.000 0.231 26 N C 0.224 175.750 175.510 0.027 0.000 1.134 26 N CA 0.131 53.192 53.050 0.018 0.000 0.856 26 N CB 0.082 38.574 38.487 0.008 0.000 1.068 26 N HN 0.435 nan 8.380 nan 0.000 0.510 27 G N 0.282 109.105 108.800 0.039 0.000 2.932 27 G HA2 0.616 4.576 3.960 0.000 0.000 0.283 27 G HA3 0.616 4.576 3.960 0.000 0.000 0.283 27 G C -2.957 171.979 174.900 0.061 0.000 1.336 27 G CA -1.575 43.551 45.100 0.044 0.000 1.056 27 G HN 0.038 nan 8.290 nan 0.000 0.522 28 P HA 0.297 nan 4.420 nan 0.000 0.272 28 P C -0.587 176.776 177.300 0.106 0.000 1.240 28 P CA -0.257 62.892 63.100 0.082 0.000 0.791 28 P CB 1.299 33.041 31.700 0.070 0.000 0.978 29 V N 1.955 121.949 119.914 0.135 0.000 2.398 29 V HA 0.239 4.360 4.120 0.000 0.000 0.286 29 V C 0.655 176.869 176.094 0.200 0.000 1.026 29 V CA -0.627 61.784 62.300 0.185 0.000 0.868 29 V CB 1.018 32.974 31.823 0.222 0.000 0.982 29 V HN 0.417 nan 8.190 nan 0.000 0.443 30 K N 3.387 123.928 120.400 0.236 0.000 2.276 30 K HA 0.558 4.878 4.320 0.000 0.000 0.283 30 K C -0.583 176.228 176.600 0.352 0.000 1.044 30 K CA -0.314 56.136 56.287 0.271 0.000 0.944 30 K CB 1.938 34.588 32.500 0.250 0.000 1.012 30 K HN 0.503 nan 8.250 nan 0.000 0.472 31 V N 4.555 124.611 119.914 0.236 0.000 2.495 31 V HA 0.756 4.876 4.120 0.000 0.000 0.298 31 V C -1.848 174.354 176.094 0.180 0.000 1.031 31 V CA -0.432 61.871 62.300 0.005 0.000 0.871 31 V CB 0.534 32.202 31.823 -0.259 0.000 0.988 31 V HN 0.927 nan 8.190 nan 0.000 0.432 32 W N 4.824 126.011 121.300 -0.189 0.000 3.248 32 W HA 0.952 5.612 4.660 0.000 0.000 0.311 32 W C -0.497 175.950 176.519 -0.119 0.000 1.258 32 W CA -0.063 57.211 57.345 -0.118 0.000 1.191 32 W CB 0.699 30.115 29.460 -0.074 0.000 1.389 32 W HN 1.198 nan 8.180 nan 0.000 0.561 33 G N 0.597 109.397 108.800 -0.001 0.000 2.452 33 G HA2 0.486 4.446 3.960 0.000 0.000 0.224 33 G HA3 0.486 4.446 3.960 0.000 0.000 0.224 33 G C -1.427 173.462 174.900 -0.018 0.000 1.208 33 G CA -0.167 44.891 45.100 -0.071 0.000 0.946 33 G HN 1.452 nan 8.290 nan 0.000 0.481 34 S N -0.649 115.026 115.700 -0.041 0.000 2.575 34 S HA 0.733 5.203 4.470 0.000 0.000 0.278 34 S C -1.052 173.522 174.600 -0.042 0.000 1.139 34 S CA -0.709 57.471 58.200 -0.034 0.000 0.954 34 S CB 1.022 64.217 63.200 -0.008 0.000 1.054 34 S HN 0.795 nan 8.310 nan 0.000 0.483 35 I N 4.380 124.919 120.570 -0.052 0.000 2.433 35 I HA 0.494 4.664 4.170 0.000 0.000 0.292 35 I C -0.077 176.021 176.117 -0.032 0.000 1.001 35 I CA -0.854 60.422 61.300 -0.041 0.000 1.119 35 I CB 2.003 39.970 38.000 -0.054 0.000 1.289 35 I HN 0.721 nan 8.210 nan 0.000 0.438 36 K N 2.871 123.256 120.400 -0.025 0.000 2.313 36 K HA 0.865 5.185 4.320 0.000 0.000 0.235 36 K C 0.618 177.201 176.600 -0.028 0.000 1.035 36 K CA -0.552 55.723 56.287 -0.021 0.000 0.868 36 K CB 1.572 34.064 32.500 -0.013 0.000 1.232 36 K HN 0.723 nan 8.250 nan 0.000 0.459 37 G N -0.172 108.614 108.800 -0.023 0.000 2.157 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 37 G C -0.319 174.553 174.900 -0.046 0.000 0.979 37 G CA 0.112 45.194 45.100 -0.029 0.000 0.650 37 G HN 0.341 nan 8.290 nan 0.000 0.529 38 L N 1.603 122.798 121.223 -0.046 0.000 2.357 38 L HA 0.564 4.904 4.340 0.000 0.000 0.273 38 L C 1.465 178.369 176.870 0.057 0.000 1.080 38 L CA -0.232 54.564 54.840 -0.073 0.000 0.803 38 L CB 1.337 43.337 42.059 -0.098 0.000 1.174 38 L HN 0.348 nan 8.230 nan 0.000 0.443 39 T N -0.821 113.806 114.554 0.123 0.000 2.888 39 T HA 0.083 4.433 4.350 0.000 0.000 0.301 39 T C 0.174 175.013 174.700 0.232 0.000 1.001 39 T CA -0.695 61.507 62.100 0.170 0.000 1.147 39 T CB 0.653 69.618 68.868 0.161 0.000 0.931 39 T HN 0.659 nan 8.240 nan 0.000 0.541 40 E N 2.242 122.504 120.200 0.103 0.000 3.142 40 E HA 0.240 4.590 4.350 0.000 0.000 0.276 40 E C 0.959 177.556 176.600 -0.005 0.000 0.887 40 E CA 1.557 57.987 56.400 0.049 0.000 0.975 40 E CB -0.776 28.936 29.700 0.020 0.000 0.937 40 E HN 1.227 nan 8.360 nan 0.000 0.516 41 G N 2.419 111.191 108.800 -0.047 0.000 2.378 41 G HA2 -0.102 3.859 3.960 0.000 0.000 0.198 41 G HA3 -0.102 3.859 3.960 0.000 0.000 0.198 41 G C -1.555 173.182 174.900 -0.273 0.000 1.223 41 G CA -0.439 44.571 45.100 -0.149 0.000 1.088 41 G HN 0.722 nan 8.290 nan 0.000 0.530 42 L N 1.652 122.652 121.223 -0.373 0.000 2.305 42 L HA 0.772 5.112 4.340 0.000 0.000 0.284 42 L C -0.530 176.110 176.870 -0.383 0.000 1.013 42 L CA -0.807 53.869 54.840 -0.273 0.000 0.819 42 L CB 1.186 43.163 42.059 -0.136 0.000 1.227 42 L HN 0.692 nan 8.230 nan 0.000 0.417 43 H N 3.492 122.578 119.070 0.027 0.000 2.529 43 H HA 0.479 5.035 4.556 0.000 0.000 0.348 43 H C 0.088 175.494 175.328 0.129 0.000 1.079 43 H CA -0.494 55.603 56.048 0.081 0.000 1.198 43 H CB 1.828 31.637 29.762 0.079 0.000 1.521 43 H HN 0.812 nan 8.280 nan 0.000 0.514 44 G N 1.346 110.325 108.800 0.297 0.000 2.554 44 G HA2 0.213 4.173 3.960 0.000 0.000 0.238 44 G HA3 0.213 4.173 3.960 0.000 0.000 0.238 44 G C -1.047 174.149 174.900 0.494 0.000 1.259 44 G CA 0.062 45.337 45.100 0.293 0.000 0.843 44 G HN 0.418 nan 8.290 nan 0.000 0.582 45 F N 1.440 121.454 119.950 0.107 0.000 2.831 45 F HA 0.472 4.999 4.527 0.000 0.000 0.346 45 F C -0.823 174.900 175.800 -0.128 0.000 1.224 45 F CA -0.917 57.135 58.000 0.087 0.000 1.048 45 F CB 1.337 40.348 39.000 0.019 0.000 1.339 45 F HN 0.560 nan 8.300 nan 0.000 0.514 46 H N 3.032 122.106 119.070 0.007 0.000 2.771 46 H HA 0.627 5.183 4.556 -0.000 0.000 0.361 46 H C -1.135 174.167 175.328 -0.044 0.000 1.108 46 H CA -0.792 55.192 56.048 -0.106 0.000 1.201 46 H CB 2.367 32.016 29.762 -0.189 0.000 1.681 46 H HN 0.307 nan 8.280 nan 0.000 0.534 47 V N 4.407 124.319 119.914 -0.003 0.000 2.530 47 V HA 0.111 4.231 4.120 0.000 0.000 0.282 47 V C 0.322 176.462 176.094 0.077 0.000 1.048 47 V CA -0.161 62.165 62.300 0.044 0.000 0.997 47 V CB 0.399 32.218 31.823 -0.007 0.000 0.987 47 V HN 0.751 nan 8.190 nan 0.000 0.477 48 H N 2.442 121.560 119.070 0.081 0.000 2.651 48 H HA 0.285 4.841 4.556 -0.000 0.000 0.353 48 H C 0.754 176.051 175.328 -0.051 0.000 1.178 48 H CA -0.551 55.555 56.048 0.096 0.000 1.224 48 H CB 2.303 32.126 29.762 0.102 0.000 1.702 48 H HN 0.741 nan 8.280 nan 0.000 0.550 49 E N 1.265 121.432 120.200 -0.055 0.000 2.106 49 E HA -0.074 4.277 4.350 0.000 0.000 0.192 49 E C -0.475 175.782 176.600 -0.571 0.000 0.984 49 E CA 1.026 57.185 56.400 -0.402 0.000 0.806 49 E CB 0.316 29.528 29.700 -0.813 0.000 0.750 49 E HN 0.215 nan 8.360 nan 0.000 0.458 50 F N -1.178 118.804 119.950 0.052 0.000 2.522 50 F HA 0.463 4.990 4.527 -0.000 0.000 0.324 50 F C 0.913 176.702 175.800 -0.018 0.000 1.077 50 F CA -0.896 57.107 58.000 0.004 0.000 0.944 50 F CB 1.800 40.810 39.000 0.017 0.000 1.175 50 F HN -0.177 nan 8.300 nan 0.000 0.468 51 G N 0.726 109.620 108.800 0.156 0.000 3.882 51 G HA2 0.150 4.110 3.960 0.000 0.000 0.283 51 G HA3 0.150 4.110 3.960 0.000 0.000 0.283 51 G C -0.955 173.980 174.900 0.059 0.000 1.283 51 G CA -0.093 45.039 45.100 0.054 0.000 1.402 51 G HN 0.464 nan 8.290 nan 0.000 0.618 52 D N 0.104 120.560 120.400 0.094 0.000 2.308 52 D HA 0.234 4.874 4.640 0.000 0.000 0.242 52 D C 0.036 176.357 176.300 0.034 0.000 1.059 52 D CA -0.681 53.350 54.000 0.052 0.000 0.830 52 D CB 1.710 42.540 40.800 0.049 0.000 1.161 52 D HN 0.064 nan 8.370 nan 0.000 0.494 53 N N 2.503 121.208 118.700 0.009 0.000 2.194 53 N HA 0.123 4.863 4.740 0.000 0.000 0.231 53 N C 1.183 176.688 175.510 -0.009 0.000 1.247 53 N CA -0.177 52.871 53.050 -0.003 0.000 0.884 53 N CB 0.366 38.848 38.487 -0.008 0.000 1.146 53 N HN 0.250 nan 8.380 nan 0.000 0.516 54 R N 0.092 120.586 120.500 -0.010 0.000 2.136 54 R HA -0.097 4.243 4.340 0.000 0.000 0.242 54 R C 0.672 176.963 176.300 -0.014 0.000 1.131 54 R CA 1.963 58.054 56.100 -0.015 0.000 0.937 54 R CB -0.190 30.097 30.300 -0.020 0.000 0.863 54 R HN 0.222 nan 8.270 nan 0.000 0.435 55 A N 0.064 122.876 122.820 -0.013 0.000 2.842 55 A HA 0.468 4.788 4.320 0.000 0.000 0.298 55 A C 0.360 177.935 177.584 -0.014 0.000 1.293 55 A CA 0.336 52.365 52.037 -0.013 0.000 0.959 55 A CB 0.031 19.024 19.000 -0.012 0.000 1.119 55 A HN 0.553 nan 8.150 nan 0.000 0.564 56 G N -1.365 107.425 108.800 -0.017 0.000 2.545 56 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 56 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 56 G C 0.850 175.731 174.900 -0.031 0.000 1.314 56 G CA -0.305 44.781 45.100 -0.023 0.000 0.906 56 G HN 0.614 nan 8.290 nan 0.000 0.563 57 c N 0.245 118.815 118.600 -0.049 0.000 2.419 57 c HA 0.077 4.647 4.570 0.000 0.000 0.283 57 c C 3.130 177.169 174.090 -0.086 0.000 1.373 57 c CA 2.012 58.291 56.329 -0.083 0.000 1.781 57 c CB -1.498 40.942 42.510 -0.117 0.000 1.886 57 c HN 0.842 nan 8.230 nan 0.000 0.520 58 T N 0.854 115.378 114.554 -0.049 0.000 2.977 58 T HA -0.106 4.244 4.350 0.000 0.000 0.271 58 T C 1.738 176.444 174.700 0.011 0.000 1.105 58 T CA 1.679 63.765 62.100 -0.023 0.000 1.116 58 T CB -0.188 68.674 68.868 -0.009 0.000 0.878 58 T HN 0.676 nan 8.240 nan 0.000 0.509 59 S N 1.123 116.834 115.700 0.017 0.000 2.524 59 S HA 0.308 4.778 4.470 0.000 0.000 0.216 59 S C 2.466 177.147 174.600 0.135 0.000 0.987 59 S CA 0.332 58.563 58.200 0.052 0.000 0.909 59 S CB -0.141 63.071 63.200 0.020 0.000 0.781 59 S HN 0.535 nan 8.310 nan 0.000 0.521 60 A N 1.847 124.725 122.820 0.096 0.000 2.042 60 A HA 0.275 4.595 4.320 0.000 0.000 0.222 60 A C 1.699 179.429 177.584 0.243 0.000 1.167 60 A CA 1.394 53.506 52.037 0.126 0.000 0.649 60 A CB -1.353 17.619 19.000 -0.047 0.000 0.809 60 A HN 1.031 nan 8.150 nan 0.000 0.457 61 G N -1.335 107.625 108.800 0.267 0.000 2.553 61 G HA2 -0.176 3.784 3.960 0.000 0.000 0.242 61 G HA3 -0.176 3.784 3.960 0.000 0.000 0.242 61 G C -2.293 172.768 174.900 0.268 0.000 1.277 61 G CA -0.076 45.215 45.100 0.318 0.000 0.910 61 G HN 0.678 nan 8.290 nan 0.000 0.576 62 P HA 0.259 nan 4.420 nan 0.000 0.276 62 P C -0.028 177.331 177.300 0.099 0.000 1.261 62 P CA -0.270 62.887 63.100 0.096 0.000 0.800 62 P CB 0.205 31.907 31.700 0.003 0.000 1.066 63 H N -0.645 118.347 119.070 -0.131 0.000 3.038 63 H HA -0.055 4.501 4.556 -0.000 0.000 0.338 63 H C 0.159 175.449 175.328 -0.063 0.000 1.041 63 H CA -0.532 55.356 56.048 -0.267 0.000 1.394 63 H CB -0.110 29.603 29.762 -0.082 0.000 1.357 63 H HN 0.303 nan 8.280 nan 0.000 0.600 64 F N 3.304 123.212 119.950 -0.070 0.000 2.571 64 F HA -0.004 4.523 4.527 0.000 0.000 0.384 64 F C 0.191 175.932 175.800 -0.099 0.000 1.058 64 F CA -0.445 57.487 58.000 -0.113 0.000 1.200 64 F CB -0.014 38.912 39.000 -0.123 0.000 1.077 64 F HN 0.485 nan 8.300 nan 0.000 0.558 65 N N 7.851 126.193 118.700 -0.597 0.000 2.703 65 N HA 0.336 5.076 4.740 0.000 0.000 0.283 65 N C -1.955 173.198 175.510 -0.595 0.000 1.851 65 N CA -1.508 51.193 53.050 -0.582 0.000 0.826 65 N CB 0.533 38.765 38.487 -0.425 0.000 1.239 65 N HN 0.222 nan 8.380 nan 0.000 0.495 66 P HA -0.142 nan 4.420 nan 0.000 0.217 66 P C -0.173 177.002 177.300 -0.209 0.000 1.148 66 P CA 1.223 64.039 63.100 -0.473 0.000 0.834 66 P CB 0.455 31.934 31.700 -0.368 0.000 0.783 81 V N 1.970 121.799 119.914 -0.143 0.000 2.252 81 V HA -0.241 3.879 4.120 0.000 0.000 0.249 81 V C 2.386 178.443 176.094 -0.061 0.000 1.056 81 V CA 2.695 64.855 62.300 -0.234 0.000 1.022 81 V CB -0.658 30.797 31.823 -0.612 0.000 0.641 81 V HN 1.043 nan 8.190 nan 0.000 0.445 82 G N -0.466 108.350 108.800 0.026 0.000 2.653 82 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 82 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 82 G C 0.172 175.047 174.900 -0.040 0.000 1.138 82 G CA 0.161 45.309 45.100 0.079 0.000 0.782 82 G HN 0.510 nan 8.290 nan 0.000 0.535 83 D N 0.492 120.854 120.400 -0.062 0.000 2.357 83 D HA 0.178 4.818 4.640 0.000 0.000 0.265 83 D C 1.111 177.269 176.300 -0.238 0.000 1.334 83 D CA 0.166 54.024 54.000 -0.238 0.000 0.984 83 D CB 0.806 41.544 40.800 -0.103 0.000 1.077 83 D HN 0.141 nan 8.370 nan 0.000 0.514 84 L N 1.492 122.520 121.223 -0.325 0.000 2.741 84 L HA 0.285 4.625 4.340 0.000 0.000 0.237 84 L C 1.615 178.486 176.870 0.001 0.000 1.178 84 L CA -0.328 54.464 54.840 -0.080 0.000 0.973 84 L CB -0.451 41.616 42.059 0.012 0.000 1.255 84 L HN 0.581 nan 8.230 nan 0.000 0.498 85 G N 1.013 109.729 108.800 -0.140 0.000 2.536 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.277 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.277 85 G C -0.159 174.737 174.900 -0.005 0.000 1.155 85 G CA -0.234 44.829 45.100 -0.063 0.000 0.960 85 G HN 0.330 nan 8.290 nan 0.000 0.544 86 N N -0.211 118.512 118.700 0.038 0.000 2.284 86 N HA 0.624 5.364 4.740 0.000 0.000 0.289 86 N C -0.204 175.282 175.510 -0.040 0.000 1.179 86 N CA 0.237 53.314 53.050 0.044 0.000 0.774 86 N CB 2.537 41.028 38.487 0.006 0.000 1.548 86 N HN 1.302 nan 8.380 nan 0.000 0.473 87 V N -1.728 118.127 119.914 -0.099 0.000 2.994 87 V HA 0.775 4.896 4.120 0.000 0.000 0.318 87 V C -0.129 175.923 176.094 -0.070 0.000 1.085 87 V CA -0.401 61.781 62.300 -0.198 0.000 0.998 87 V CB 1.675 33.235 31.823 -0.438 0.000 1.063 87 V HN 0.608 nan 8.190 nan 0.000 0.447 88 T N 2.682 117.194 114.554 -0.070 0.000 2.833 88 T HA 0.748 5.098 4.350 0.000 0.000 0.297 88 T C -0.002 174.692 174.700 -0.010 0.000 1.015 88 T CA 0.133 62.207 62.100 -0.043 0.000 0.963 88 T CB 1.023 69.861 68.868 -0.050 0.000 0.955 88 T HN 1.321 nan 8.240 nan 0.000 0.449 89 A N 3.644 126.489 122.820 0.042 0.000 2.366 89 A HA 0.559 4.879 4.320 0.000 0.000 0.272 89 A C 0.605 178.201 177.584 0.020 0.000 1.135 89 A CA -0.798 51.272 52.037 0.054 0.000 0.804 89 A CB 0.095 19.176 19.000 0.135 0.000 1.064 89 A HN 0.874 nan 8.150 nan 0.000 0.499 90 D N 1.992 122.398 120.400 0.010 0.000 2.314 90 D HA 0.002 4.642 4.640 0.000 0.000 0.252 90 D C 1.205 177.512 176.300 0.012 0.000 1.295 90 D CA 0.226 54.229 54.000 0.004 0.000 0.995 90 D CB 0.393 41.193 40.800 -0.001 0.000 1.125 90 D HN 0.533 nan 8.370 nan 0.000 0.537 91 K N -0.819 119.586 120.400 0.008 0.000 2.116 91 K HA -0.112 4.208 4.320 0.000 0.000 0.203 91 K C 0.716 177.324 176.600 0.013 0.000 1.052 91 K CA 0.866 57.159 56.287 0.010 0.000 0.952 91 K CB -0.376 32.127 32.500 0.005 0.000 0.729 91 K HN 0.220 nan 8.250 nan 0.000 0.446 92 D N 1.265 121.670 120.400 0.009 0.000 2.411 92 D HA -0.064 4.576 4.640 0.000 0.000 0.226 92 D C 1.084 177.391 176.300 0.011 0.000 0.988 92 D CA 1.429 55.434 54.000 0.008 0.000 0.938 92 D CB -0.116 40.687 40.800 0.005 0.000 0.883 92 D HN 0.647 nan 8.370 nan 0.000 0.525 93 G N -0.282 108.529 108.800 0.019 0.000 2.162 93 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 93 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 93 G C 0.390 175.298 174.900 0.015 0.000 0.976 93 G CA 0.375 45.489 45.100 0.024 0.000 0.655 93 G HN 0.325 nan 8.290 nan 0.000 0.533 94 V N 0.682 120.601 119.914 0.009 0.000 2.439 94 V HA 0.752 4.872 4.120 0.000 0.000 0.282 94 V C 0.605 176.696 176.094 -0.004 0.000 1.039 94 V CA -0.124 62.175 62.300 -0.002 0.000 0.913 94 V CB 1.588 33.409 31.823 -0.004 0.000 0.983 94 V HN 1.175 nan 8.190 nan 0.000 0.460 95 A N 3.738 126.547 122.820 -0.019 0.000 2.285 95 A HA 0.554 4.874 4.320 0.000 0.000 0.310 95 A C -0.398 177.152 177.584 -0.058 0.000 1.266 95 A CA -0.639 51.373 52.037 -0.041 0.000 0.832 95 A CB 0.302 19.267 19.000 -0.059 0.000 1.163 95 A HN 0.799 nan 8.150 nan 0.000 0.499 96 D N 1.965 122.337 120.400 -0.047 0.000 2.225 96 D HA 0.388 5.028 4.640 0.000 0.000 0.248 96 D C -0.568 175.695 176.300 -0.061 0.000 1.096 96 D CA 0.217 54.195 54.000 -0.037 0.000 0.863 96 D CB 2.046 42.839 40.800 -0.011 0.000 1.156 96 D HN 0.217 nan 8.370 nan 0.000 0.450 97 V N 1.896 121.773 119.914 -0.061 0.000 2.417 97 V HA 0.348 4.468 4.120 0.000 0.000 0.291 97 V C 0.161 176.263 176.094 0.013 0.000 1.024 97 V CA -0.391 61.850 62.300 -0.099 0.000 0.861 97 V CB 1.740 33.436 31.823 -0.213 0.000 0.985 97 V HN 0.427 nan 8.190 nan 0.000 0.436 98 S N 5.426 121.132 115.700 0.011 0.000 2.776 98 S HA 0.744 5.214 4.470 0.000 0.000 0.284 98 S C -0.892 173.738 174.600 0.050 0.000 1.160 98 S CA -0.340 57.896 58.200 0.060 0.000 1.051 98 S CB 0.508 63.726 63.200 0.030 0.000 1.037 98 S HN 0.567 nan 8.310 nan 0.000 0.485 99 I N 2.905 123.529 120.570 0.090 0.000 2.686 99 I HA 0.464 4.634 4.170 0.000 0.000 0.295 99 I C -0.470 175.711 176.117 0.105 0.000 1.114 99 I CA -0.700 60.655 61.300 0.092 0.000 1.038 99 I CB 2.376 40.455 38.000 0.133 0.000 1.238 99 I HN 0.501 nan 8.210 nan 0.000 0.420 100 E N 4.242 124.492 120.200 0.084 0.000 2.176 100 E HA 0.462 4.812 4.350 0.000 0.000 0.267 100 E C -1.780 174.872 176.600 0.085 0.000 0.893 100 E CA -0.503 55.950 56.400 0.089 0.000 0.761 100 E CB 1.984 31.721 29.700 0.062 0.000 1.133 100 E HN 0.599 nan 8.360 nan 0.000 0.409 101 D N 1.912 122.374 120.400 0.103 0.000 2.646 101 D HA 0.311 4.951 4.640 0.000 0.000 0.245 101 D C -0.585 175.771 176.300 0.094 0.000 1.099 101 D CA -0.569 53.486 54.000 0.092 0.000 0.849 101 D CB 1.888 42.749 40.800 0.101 0.000 1.448 101 D HN 0.278 nan 8.370 nan 0.000 0.489 102 S N 1.217 116.965 115.700 0.081 0.000 2.554 102 S HA 0.105 4.575 4.470 0.000 0.000 0.226 102 S C 1.167 175.830 174.600 0.106 0.000 0.980 102 S CA -0.314 57.936 58.200 0.083 0.000 0.939 102 S CB 0.547 63.785 63.200 0.063 0.000 0.832 102 S HN 0.391 nan 8.310 nan 0.000 0.486 103 V N 1.889 121.869 119.914 0.110 0.000 2.490 103 V HA 0.248 4.368 4.120 0.000 0.000 0.238 103 V C 1.204 177.413 176.094 0.191 0.000 1.056 103 V CA 0.065 62.450 62.300 0.141 0.000 1.075 103 V CB -0.560 31.291 31.823 0.046 0.000 0.746 103 V HN 0.609 nan 8.190 nan 0.000 0.479 104 I N -0.188 120.449 120.570 0.112 0.000 3.045 104 I HA 0.354 4.524 4.170 0.000 0.000 0.288 104 I C 0.081 176.297 176.117 0.164 0.000 1.238 104 I CA 0.784 62.166 61.300 0.137 0.000 1.396 104 I CB 0.617 38.684 38.000 0.111 0.000 1.355 104 I HN 0.244 nan 8.210 nan 0.000 0.601 105 S N 3.394 119.183 115.700 0.149 0.000 2.570 105 S HA 0.508 4.978 4.470 0.000 0.000 0.270 105 S C 0.013 174.641 174.600 0.047 0.000 1.149 105 S CA -0.909 57.358 58.200 0.112 0.000 0.837 105 S CB 1.658 64.938 63.200 0.134 0.000 1.124 105 S HN 0.712 nan 8.310 nan 0.000 0.465 106 L N 2.362 123.603 121.223 0.030 0.000 2.628 106 L HA 0.323 4.663 4.340 0.000 0.000 0.229 106 L C 0.354 177.221 176.870 -0.005 0.000 1.137 106 L CA 0.053 54.884 54.840 -0.015 0.000 0.909 106 L CB -0.209 41.851 42.059 0.001 0.000 1.137 106 L HN 0.688 nan 8.230 nan 0.000 0.470 107 S N -1.901 113.812 115.700 0.021 0.000 2.588 107 S HA 0.805 5.275 4.470 0.000 0.000 0.269 107 S C -0.136 174.488 174.600 0.039 0.000 1.157 107 S CA -0.162 58.050 58.200 0.020 0.000 0.824 107 S CB 2.252 65.462 63.200 0.015 0.000 1.126 107 S HN 0.307 nan 8.310 nan 0.000 0.464 108 G N 1.387 110.207 108.800 0.033 0.000 2.632 108 G HA2 -0.153 3.808 3.960 0.000 0.000 0.224 108 G HA3 -0.153 3.808 3.960 0.000 0.000 0.224 108 G C -0.077 174.867 174.900 0.075 0.000 1.341 108 G CA 0.457 45.578 45.100 0.034 0.000 0.880 108 G HN 0.775 nan 8.290 nan 0.000 0.566 109 D N -0.279 120.162 120.400 0.068 0.000 2.218 109 D HA -0.027 4.613 4.640 0.000 0.000 0.204 109 D C 1.723 178.219 176.300 0.328 0.000 0.976 109 D CA 1.376 55.459 54.000 0.138 0.000 0.853 109 D CB -0.183 40.656 40.800 0.064 0.000 0.939 109 D HN 0.596 nan 8.370 nan 0.000 0.481 110 H N -0.989 118.153 119.070 0.120 0.000 2.519 110 H HA 0.168 4.724 4.556 -0.000 0.000 0.289 110 H C 0.340 175.802 175.328 0.223 0.000 1.040 110 H CA -0.846 55.322 56.048 0.201 0.000 1.165 110 H CB 0.286 30.112 29.762 0.105 0.000 1.462 110 H HN 0.034 nan 8.280 nan 0.000 0.555 111 C N 1.896 121.333 119.300 0.229 0.000 2.662 111 C HA 0.051 4.511 4.460 0.000 0.000 0.420 111 C C 2.018 176.925 174.990 -0.139 0.000 1.314 111 C CA -0.088 58.955 59.018 0.041 0.000 1.963 111 C CB -0.994 26.746 27.740 0.001 0.000 2.686 111 C HN 0.713 nan 8.230 nan 0.000 0.609 112 I N 3.208 123.641 120.570 -0.228 0.000 4.288 112 I HA 0.390 4.561 4.170 0.000 0.000 0.331 112 I C 0.417 176.297 176.117 -0.394 0.000 1.322 112 I CA -0.158 60.891 61.300 -0.418 0.000 1.149 112 I CB -0.263 37.529 38.000 -0.346 0.000 1.112 112 I HN 0.443 nan 8.210 nan 0.000 0.403 113 I N 3.831 124.220 120.570 -0.302 0.000 2.826 113 I HA 0.113 4.283 4.170 0.000 0.000 0.295 113 I C 1.584 177.581 176.117 -0.199 0.000 1.213 113 I CA 1.851 63.007 61.300 -0.240 0.000 1.436 113 I CB 0.281 38.182 38.000 -0.166 0.000 1.348 113 I HN 0.563 nan 8.210 nan 0.000 0.570 114 G N 4.471 113.172 108.800 -0.164 0.000 2.179 114 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 114 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 114 G C 0.521 175.339 174.900 -0.137 0.000 0.977 114 G CA -0.030 44.999 45.100 -0.118 0.000 0.641 114 G HN 0.591 nan 8.290 nan 0.000 0.533 115 R N -0.443 119.924 120.500 -0.222 0.000 2.603 115 R HA 0.706 5.046 4.340 0.000 0.000 0.231 115 R C -0.271 175.946 176.300 -0.139 0.000 1.263 115 R CA -0.136 55.832 56.100 -0.221 0.000 1.102 115 R CB 0.441 30.482 30.300 -0.431 0.000 1.527 115 R HN 0.118 nan 8.270 nan 0.000 0.554 116 T N 1.382 115.889 114.554 -0.077 0.000 2.807 116 T HA 0.326 4.676 4.350 0.000 0.000 0.279 116 T C -1.077 173.634 174.700 0.017 0.000 0.993 116 T CA -0.620 61.469 62.100 -0.018 0.000 0.970 116 T CB 1.226 70.103 68.868 0.015 0.000 0.950 116 T HN 0.154 nan 8.240 nan 0.000 0.441 117 L N 5.197 126.424 121.223 0.007 0.000 2.265 117 L HA 0.645 4.985 4.340 0.000 0.000 0.288 117 L C -0.894 175.996 176.870 0.033 0.000 1.058 117 L CA -0.174 54.672 54.840 0.010 0.000 0.809 117 L CB 0.607 42.672 42.059 0.012 0.000 1.179 117 L HN 0.421 nan 8.230 nan 0.000 0.429 118 V N 5.553 125.526 119.914 0.099 0.000 2.628 118 V HA 0.507 4.627 4.120 0.000 0.000 0.306 118 V C -0.458 175.727 176.094 0.151 0.000 1.045 118 V CA -0.822 61.495 62.300 0.028 0.000 0.905 118 V CB 1.855 33.553 31.823 -0.210 0.000 0.997 118 V HN 0.536 nan 8.190 nan 0.000 0.436 119 V N 4.695 124.666 119.914 0.096 0.000 2.417 119 V HA 0.537 4.657 4.120 0.000 0.000 0.291 119 V C -0.308 175.816 176.094 0.051 0.000 1.024 119 V CA -0.178 62.257 62.300 0.225 0.000 0.861 119 V CB 1.031 32.983 31.823 0.214 0.000 0.985 119 V HN 0.927 nan 8.190 nan 0.000 0.436 120 H N 3.642 122.837 119.070 0.209 0.000 2.559 120 H HA 0.329 4.885 4.556 0.000 0.000 0.343 120 H C 0.487 175.919 175.328 0.172 0.000 1.209 120 H CA -0.313 55.843 56.048 0.180 0.000 1.287 120 H CB 2.128 32.030 29.762 0.233 0.000 1.650 120 H HN 0.751 nan 8.280 nan 0.000 0.567 121 E N 0.828 121.196 120.200 0.279 0.000 2.107 121 E HA -0.057 4.293 4.350 0.000 0.000 0.191 121 E C -0.255 176.555 176.600 0.350 0.000 0.982 121 E CA 0.983 57.525 56.400 0.237 0.000 0.809 121 E CB 0.423 30.213 29.700 0.151 0.000 0.756 121 E HN 0.406 nan 8.360 nan 0.000 0.459 122 K N -0.448 120.111 120.400 0.264 0.000 2.258 122 K HA 0.549 4.869 4.320 0.000 0.000 0.236 122 K C -0.745 175.936 176.600 0.136 0.000 1.008 122 K CA -0.695 55.689 56.287 0.161 0.000 0.869 122 K CB 1.749 34.313 32.500 0.107 0.000 1.171 122 K HN -0.018 nan 8.250 nan 0.000 0.447 123 A N 0.911 123.759 122.820 0.048 0.000 2.332 123 A HA 0.132 4.452 4.320 0.000 0.000 0.258 123 A C -0.386 177.224 177.584 0.044 0.000 1.087 123 A CA -0.055 51.996 52.037 0.024 0.000 0.802 123 A CB 0.257 19.242 19.000 -0.025 0.000 1.042 123 A HN 0.779 nan 8.150 nan 0.000 0.489 143 R N 3.972 124.453 120.500 -0.032 0.000 2.255 143 R HA 0.515 4.855 4.340 0.000 0.000 0.326 143 R C 0.654 176.881 176.300 -0.122 0.000 0.986 143 R CA -0.524 55.472 56.100 -0.173 0.000 0.847 143 R CB 0.885 31.044 30.300 -0.235 0.000 1.111 143 R HN 0.603 nan 8.270 nan 0.000 0.452 144 L N 1.201 122.350 121.223 -0.123 0.000 2.425 144 L HA 0.395 4.735 4.340 0.000 0.000 0.215 144 L C 0.446 177.275 176.870 -0.069 0.000 1.065 144 L CA 0.213 55.006 54.840 -0.077 0.000 0.842 144 L CB 0.481 42.492 42.059 -0.080 0.000 1.033 144 L HN 0.653 nan 8.230 nan 0.000 0.474 145 A N -0.268 122.507 122.820 -0.073 0.000 2.555 145 A HA 0.560 4.880 4.320 0.000 0.000 0.297 145 A C -0.981 176.576 177.584 -0.044 0.000 1.060 145 A CA -0.711 51.298 52.037 -0.046 0.000 0.710 145 A CB 0.786 19.772 19.000 -0.024 0.000 1.282 145 A HN 0.219 nan 8.150 nan 0.000 0.399 146 c N -0.068 118.509 118.600 -0.038 0.000 3.171 146 c HA 1.091 5.661 4.570 0.000 0.000 0.308 146 c C 0.352 174.436 174.090 -0.009 0.000 1.334 146 c CA -0.108 56.201 56.329 -0.033 0.000 1.473 146 c CB 1.257 43.722 42.510 -0.075 0.000 1.866 146 c HN 2.248 nan 8.230 nan 0.000 0.465 147 G N -0.326 108.475 108.800 0.003 0.000 2.649 147 G HA2 0.632 4.592 3.960 0.000 0.000 0.290 147 G HA3 0.632 4.592 3.960 0.000 0.000 0.290 147 G C -1.455 173.442 174.900 -0.006 0.000 1.426 147 G CA -0.591 44.509 45.100 -0.000 0.000 0.794 147 G HN 1.197 nan 8.290 nan 0.000 0.483 148 V N 0.839 120.744 119.914 -0.015 0.000 2.555 148 V HA 0.246 4.367 4.120 0.000 0.000 0.286 148 V C 0.473 176.539 176.094 -0.048 0.000 1.044 148 V CA -0.148 62.131 62.300 -0.034 0.000 1.026 148 V CB 0.850 32.655 31.823 -0.030 0.000 0.981 148 V HN 0.484 nan 8.190 nan 0.000 0.480 149 I N 4.479 124.989 120.570 -0.101 0.000 2.396 149 I HA 0.527 4.697 4.170 0.000 0.000 0.289 149 I C 0.943 176.973 176.117 -0.144 0.000 1.056 149 I CA 0.638 61.841 61.300 -0.161 0.000 1.365 149 I CB 0.694 38.477 38.000 -0.361 0.000 1.407 149 I HN 0.764 nan 8.210 nan 0.000 0.509 150 G N 6.146 114.887 108.800 -0.098 0.000 2.533 150 G HA2 0.684 4.644 3.960 0.000 0.000 0.304 150 G HA3 0.684 4.644 3.960 0.000 0.000 0.304 150 G C -0.564 174.300 174.900 -0.060 0.000 1.263 150 G CA -0.897 44.160 45.100 -0.072 0.000 0.964 150 G HN 0.466 nan 8.290 nan 0.000 0.479 151 I N 1.118 121.660 120.570 -0.047 0.000 2.683 151 I HA 0.299 4.469 4.170 0.000 0.000 0.286 151 I C 0.933 177.046 176.117 -0.007 0.000 1.175 151 I CA 0.379 61.663 61.300 -0.026 0.000 1.429 151 I CB 0.844 38.831 38.000 -0.020 0.000 1.371 151 I HN 0.496 nan 8.210 nan 0.000 0.569 152 A N 6.205 129.030 122.820 0.008 0.000 2.354 152 A HA 0.494 4.814 4.320 0.000 0.000 0.321 152 A C -0.318 177.282 177.584 0.028 0.000 1.125 152 A CA -0.612 51.436 52.037 0.018 0.000 0.799 152 A CB 1.309 20.324 19.000 0.025 0.000 1.293 152 A HN 0.724 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481