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 2gbt_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH 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 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 T N 2.149 116.741 114.554 0.064 0.000 2.859 2 T HA 0.662 5.011 4.350 -0.001 0.000 0.281 2 T C -0.344 174.409 174.700 0.088 0.000 1.005 2 T CA -0.362 61.774 62.100 0.059 0.000 1.025 2 T CB 1.154 70.047 68.868 0.043 0.000 0.977 2 T HN 0.586 nan 8.240 nan 0.000 0.458 3 K N 0.883 121.330 120.400 0.079 0.000 2.426 3 K HA 0.823 5.143 4.320 -0.001 0.000 0.251 3 K C -0.967 175.674 176.600 0.069 0.000 0.941 3 K CA -0.915 55.436 56.287 0.107 0.000 0.808 3 K CB 2.563 35.131 32.500 0.112 0.000 1.265 3 K HN 0.683 nan 8.250 nan 0.000 0.432 4 A N 1.060 123.939 122.820 0.099 0.000 2.564 4 A HA 0.864 5.184 4.320 -0.001 0.000 0.288 4 A C -1.682 175.995 177.584 0.155 0.000 1.164 4 A CA -0.751 51.317 52.037 0.052 0.000 0.712 4 A CB 2.070 21.004 19.000 -0.109 0.000 1.303 4 A HN 0.405 nan 8.150 nan 0.000 0.418 5 V N -0.928 119.054 119.914 0.114 0.000 3.048 5 V HA 0.806 4.925 4.120 -0.001 0.000 0.303 5 V C -1.073 175.096 176.094 0.124 0.000 1.214 5 V CA 0.235 62.613 62.300 0.130 0.000 0.984 5 V CB 1.981 33.813 31.823 0.015 0.000 1.054 5 V HN 2.182 nan 8.190 nan 0.000 0.430 6 A N 4.811 127.726 122.820 0.159 0.000 2.374 6 A HA 0.833 5.152 4.320 -0.001 0.000 0.305 6 A C -1.256 176.360 177.584 0.054 0.000 1.053 6 A CA -0.508 51.594 52.037 0.109 0.000 0.726 6 A CB 1.889 20.997 19.000 0.178 0.000 1.229 6 A HN 1.087 nan 8.150 nan 0.000 0.431 7 V N 3.956 123.887 119.914 0.029 0.000 2.364 7 V HA 0.298 4.417 4.120 -0.001 0.000 0.272 7 V C -0.118 175.987 176.094 0.018 0.000 1.036 7 V CA -0.149 62.159 62.300 0.013 0.000 0.880 7 V CB 0.900 32.725 31.823 0.002 0.000 0.991 7 V HN 0.737 nan 8.190 nan 0.000 0.460 8 L N 6.295 127.531 121.223 0.021 0.000 2.276 8 L HA 0.599 4.939 4.340 -0.001 0.000 0.286 8 L C 0.087 176.959 176.870 0.004 0.000 1.061 8 L CA -0.184 54.669 54.840 0.023 0.000 0.807 8 L CB 0.869 42.955 42.059 0.044 0.000 1.177 8 L HN 0.582 nan 8.230 nan 0.000 0.429 9 K N 1.695 122.093 120.400 -0.003 0.000 2.532 9 K HA 0.811 5.131 4.320 -0.001 0.000 0.265 9 K C -0.444 176.146 176.600 -0.018 0.000 0.948 9 K CA -0.777 55.503 56.287 -0.011 0.000 0.842 9 K CB 2.708 35.202 32.500 -0.010 0.000 1.392 9 K HN 0.704 nan 8.250 nan 0.000 0.436 10 G N -0.090 108.697 108.800 -0.020 0.000 2.731 10 G HA2 0.148 4.107 3.960 -0.001 0.000 0.309 10 G HA3 0.148 4.107 3.960 -0.001 0.000 0.309 10 G C -0.725 174.163 174.900 -0.019 0.000 1.273 10 G CA -0.411 44.674 45.100 -0.025 0.000 0.798 10 G HN 0.485 nan 8.290 nan 0.000 0.509 11 D N -0.219 120.170 120.400 -0.019 0.000 2.317 11 D HA 0.167 4.806 4.640 -0.001 0.000 0.211 11 D C 1.444 177.737 176.300 -0.011 0.000 0.966 11 D CA 1.093 55.084 54.000 -0.014 0.000 0.876 11 D CB 0.433 41.225 40.800 -0.012 0.000 0.927 11 D HN 0.443 nan 8.370 nan 0.000 0.519 12 G N 0.671 109.463 108.800 -0.013 0.000 2.857 12 G HA2 0.337 4.296 3.960 -0.001 0.000 0.217 12 G HA3 0.337 4.296 3.960 -0.001 0.000 0.217 12 G C -1.726 173.165 174.900 -0.015 0.000 1.357 12 G CA -0.580 44.513 45.100 -0.012 0.000 1.033 12 G HN -0.104 nan 8.290 nan 0.000 0.571 13 P HA 0.131 nan 4.420 nan 0.000 0.249 13 P C 0.165 177.449 177.300 -0.027 0.000 1.229 13 P CA -0.029 63.060 63.100 -0.018 0.000 0.788 13 P CB 0.248 31.939 31.700 -0.016 0.000 1.072 14 V N 2.788 122.681 119.914 -0.035 0.000 2.479 14 V HA 0.105 4.225 4.120 -0.001 0.000 0.281 14 V C 0.558 176.632 176.094 -0.034 0.000 1.031 14 V CA 0.413 62.684 62.300 -0.048 0.000 1.038 14 V CB -0.054 31.730 31.823 -0.065 0.000 0.981 14 V HN 0.331 nan 8.190 nan 0.000 0.478 15 Q N 4.131 123.911 119.800 -0.033 0.000 2.435 15 Q HA 0.834 5.174 4.340 -0.001 0.000 0.282 15 Q C -0.586 175.400 176.000 -0.023 0.000 1.020 15 Q CA -0.769 55.021 55.803 -0.022 0.000 0.820 15 Q CB 2.702 31.430 28.738 -0.018 0.000 1.436 15 Q HN 0.789 nan 8.270 nan 0.000 0.395 16 G N 0.817 109.608 108.800 -0.015 0.000 2.441 16 G HA2 0.541 4.500 3.960 -0.001 0.000 0.294 16 G HA3 0.541 4.500 3.960 -0.001 0.000 0.294 16 G C -1.813 173.078 174.900 -0.016 0.000 1.393 16 G CA -0.863 44.225 45.100 -0.020 0.000 0.796 16 G HN 0.578 nan 8.290 nan 0.000 0.494 17 I N 0.759 121.307 120.570 -0.036 0.000 2.466 17 I HA 0.450 4.620 4.170 -0.001 0.000 0.289 17 I C -0.889 175.161 176.117 -0.112 0.000 1.026 17 I CA -0.832 60.434 61.300 -0.057 0.000 1.078 17 I CB 2.057 40.018 38.000 -0.064 0.000 1.249 17 I HN 0.159 nan 8.210 nan 0.000 0.429 18 I N 5.611 126.107 120.570 -0.123 0.000 2.418 18 I HA 0.365 4.535 4.170 -0.001 0.000 0.287 18 I C -0.507 175.356 176.117 -0.424 0.000 1.008 18 I CA -0.597 60.545 61.300 -0.264 0.000 1.104 18 I CB 1.652 39.580 38.000 -0.120 0.000 1.264 18 I HN 0.549 nan 8.210 nan 0.000 0.438 19 N N 5.970 124.190 118.700 -0.801 0.000 2.456 19 N HA 0.593 5.332 4.740 -0.001 0.000 0.296 19 N C -1.213 173.701 175.510 -0.994 0.000 1.102 19 N CA -0.277 52.217 53.050 -0.927 0.000 0.924 19 N CB 2.140 39.659 38.487 -1.613 0.000 1.186 19 N HN 0.216 nan 8.380 nan 0.000 0.492 20 F N 0.167 119.904 119.950 -0.355 0.000 2.540 20 F HA 0.372 4.899 4.527 0.000 0.000 0.317 20 F C 0.392 176.250 175.800 0.096 0.000 1.104 20 F CA -0.803 57.162 58.000 -0.059 0.000 0.913 20 F CB 1.972 40.956 39.000 -0.026 0.000 1.170 20 F HN 0.372 nan 8.300 nan 0.000 0.450 21 E N 2.118 122.589 120.200 0.451 0.000 2.290 21 E HA 0.337 4.686 4.350 -0.001 0.000 0.274 21 E C -1.734 175.014 176.600 0.247 0.000 0.889 21 E CA -0.683 55.933 56.400 0.360 0.000 0.760 21 E CB 1.881 31.853 29.700 0.454 0.000 1.206 21 E HN 0.698 nan 8.360 nan 0.000 0.419 22 Q N 4.450 124.351 119.800 0.169 0.000 2.337 22 Q HA 0.270 4.610 4.340 -0.001 0.000 0.264 22 Q C -0.147 175.904 176.000 0.085 0.000 1.007 22 Q CA -0.387 55.488 55.803 0.119 0.000 0.727 22 Q CB 1.082 29.882 28.738 0.103 0.000 1.256 22 Q HN 0.577 nan 8.270 nan 0.000 0.467 23 K N 1.577 122.018 120.400 0.069 0.000 2.103 23 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 23 K C -0.142 176.482 176.600 0.039 0.000 1.052 23 K CA 0.984 57.300 56.287 0.049 0.000 0.945 23 K CB 0.361 32.882 32.500 0.035 0.000 0.722 23 K HN 0.370 nan 8.250 nan 0.000 0.443 24 E N -0.698 119.525 120.200 0.039 0.000 2.222 24 E HA 0.083 4.433 4.350 -0.001 0.000 0.267 24 E C 0.274 176.895 176.600 0.035 0.000 0.884 24 E CA -0.244 56.175 56.400 0.031 0.000 0.764 24 E CB 1.826 31.541 29.700 0.025 0.000 1.169 24 E HN 0.038 nan 8.360 nan 0.000 0.413 25 S N 2.457 118.175 115.700 0.029 0.000 2.419 25 S HA -0.192 4.278 4.470 -0.001 0.000 0.235 25 S C 1.028 175.647 174.600 0.031 0.000 1.019 25 S CA 1.294 59.511 58.200 0.029 0.000 0.982 25 S CB -0.239 62.975 63.200 0.022 0.000 0.789 25 S HN 0.567 nan 8.310 nan 0.000 0.490 26 N N 1.526 120.242 118.700 0.028 0.000 2.273 26 N HA 0.301 5.041 4.740 -0.001 0.000 0.231 26 N C 0.292 175.819 175.510 0.029 0.000 1.134 26 N CA 0.161 53.228 53.050 0.028 0.000 0.856 26 N CB 0.058 38.558 38.487 0.022 0.000 1.068 26 N HN 0.439 nan 8.380 nan 0.000 0.510 27 G N 0.494 109.314 108.800 0.034 0.000 2.667 27 G HA2 0.600 4.559 3.960 -0.001 0.000 0.310 27 G HA3 0.600 4.559 3.960 -0.001 0.000 0.310 27 G C -2.920 172.007 174.900 0.045 0.000 1.259 27 G CA -1.522 43.599 45.100 0.034 0.000 1.019 27 G HN 0.035 nan 8.290 nan 0.000 0.496 28 P HA 0.298 nan 4.420 nan 0.000 0.272 28 P C -0.593 176.756 177.300 0.083 0.000 1.230 28 P CA -0.290 62.845 63.100 0.057 0.000 0.788 28 P CB 1.413 33.140 31.700 0.046 0.000 0.949 29 V N 2.701 122.680 119.914 0.108 0.000 2.370 29 V HA 0.246 4.365 4.120 -0.001 0.000 0.283 29 V C 0.635 176.836 176.094 0.178 0.000 1.023 29 V CA -0.553 61.845 62.300 0.163 0.000 0.857 29 V CB 0.878 32.822 31.823 0.201 0.000 0.985 29 V HN 0.425 nan 8.190 nan 0.000 0.443 30 K N 3.491 124.018 120.400 0.212 0.000 2.234 30 K HA 0.643 4.963 4.320 -0.001 0.000 0.282 30 K C -0.969 175.843 176.600 0.353 0.000 1.039 30 K CA -0.410 56.019 56.287 0.237 0.000 0.928 30 K CB 1.724 34.327 32.500 0.172 0.000 1.039 30 K HN 0.467 nan 8.250 nan 0.000 0.470 31 V N 3.939 124.009 119.914 0.260 0.000 2.483 31 V HA 0.534 4.653 4.120 -0.001 0.000 0.297 31 V C -1.077 175.144 176.094 0.212 0.000 1.027 31 V CA -0.805 61.517 62.300 0.037 0.000 0.855 31 V CB 0.477 32.254 31.823 -0.077 0.000 0.995 31 V HN 0.953 nan 8.190 nan 0.000 0.424 32 W N 3.545 124.741 121.300 -0.174 0.000 3.137 32 W HA 0.930 5.589 4.660 -0.001 0.000 0.324 32 W C -0.178 176.280 176.519 -0.102 0.000 1.253 32 W CA -0.074 57.208 57.345 -0.105 0.000 1.183 32 W CB 1.271 30.690 29.460 -0.067 0.000 1.424 32 W HN 1.010 nan 8.180 nan 0.000 0.566 33 G N 0.410 109.194 108.800 -0.027 0.000 2.368 33 G HA2 0.439 4.399 3.960 -0.001 0.000 0.269 33 G HA3 0.439 4.399 3.960 -0.001 0.000 0.269 33 G C -1.674 173.204 174.900 -0.035 0.000 1.291 33 G CA -0.235 44.798 45.100 -0.111 0.000 0.903 33 G HN 1.056 nan 8.290 nan 0.000 0.483 34 S N -1.079 114.588 115.700 -0.055 0.000 2.546 34 S HA 0.814 5.283 4.470 -0.001 0.000 0.274 34 S C -1.168 173.397 174.600 -0.058 0.000 1.121 34 S CA -0.636 57.535 58.200 -0.047 0.000 0.887 34 S CB 1.146 64.333 63.200 -0.021 0.000 1.094 34 S HN 0.735 nan 8.310 nan 0.000 0.474 35 I N 3.857 124.385 120.570 -0.071 0.000 2.582 35 I HA 0.500 4.669 4.170 -0.001 0.000 0.292 35 I C -0.395 175.682 176.117 -0.066 0.000 1.066 35 I CA -0.760 60.498 61.300 -0.070 0.000 1.053 35 I CB 2.236 40.177 38.000 -0.099 0.000 1.241 35 I HN 0.636 nan 8.210 nan 0.000 0.421 36 K N 2.864 123.231 120.400 -0.055 0.000 2.346 36 K HA 0.829 5.149 4.320 -0.001 0.000 0.238 36 K C 0.525 177.092 176.600 -0.055 0.000 1.039 36 K CA -0.403 55.855 56.287 -0.049 0.000 0.861 36 K CB 1.955 34.436 32.500 -0.031 0.000 1.278 36 K HN 0.745 nan 8.250 nan 0.000 0.460 37 G N 0.175 108.948 108.800 -0.045 0.000 2.136 37 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.242 37 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.242 37 G C -0.296 174.567 174.900 -0.062 0.000 0.989 37 G CA 0.321 45.395 45.100 -0.043 0.000 0.682 37 G HN 0.350 nan 8.290 nan 0.000 0.522 38 L N 1.309 122.479 121.223 -0.088 0.000 2.379 38 L HA 0.593 4.933 4.340 -0.001 0.000 0.269 38 L C 1.499 178.364 176.870 -0.009 0.000 1.084 38 L CA -0.353 54.399 54.840 -0.146 0.000 0.802 38 L CB 1.240 43.121 42.059 -0.295 0.000 1.175 38 L HN 0.342 nan 8.230 nan 0.000 0.448 39 T N -1.569 113.034 114.554 0.083 0.000 2.918 39 T HA 0.085 4.435 4.350 -0.001 0.000 0.302 39 T C 0.059 174.897 174.700 0.229 0.000 1.045 39 T CA -0.734 61.459 62.100 0.155 0.000 1.114 39 T CB 0.846 69.817 68.868 0.171 0.000 0.965 39 T HN 0.636 nan 8.240 nan 0.000 0.540 40 E N 1.129 121.399 120.200 0.117 0.000 2.529 40 E HA 0.388 4.738 4.350 -0.001 0.000 0.259 40 E C 0.784 177.423 176.600 0.065 0.000 0.966 40 E CA 0.876 57.327 56.400 0.085 0.000 0.937 40 E CB -0.543 29.182 29.700 0.042 0.000 0.923 40 E HN 1.131 nan 8.360 nan 0.000 0.468 41 G N 2.562 111.389 108.800 0.045 0.000 2.331 41 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.479 41 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.479 41 G C -1.032 173.808 174.900 -0.099 0.000 1.262 41 G CA -0.634 44.440 45.100 -0.043 0.000 1.029 41 G HN 0.545 nan 8.290 nan 0.000 0.487 42 L N 1.325 122.438 121.223 -0.183 0.000 2.371 42 L HA 0.556 4.896 4.340 -0.001 0.000 0.272 42 L C 0.097 176.740 176.870 -0.379 0.000 1.124 42 L CA -0.632 54.114 54.840 -0.156 0.000 0.816 42 L CB 1.022 43.032 42.059 -0.081 0.000 1.129 42 L HN 0.542 nan 8.230 nan 0.000 0.448 43 H N 1.774 120.870 119.070 0.044 0.000 2.782 43 H HA 0.209 4.765 4.556 -0.001 0.000 0.347 43 H C 0.048 175.472 175.328 0.159 0.000 1.038 43 H CA -0.688 55.422 56.048 0.102 0.000 1.255 43 H CB 1.921 31.733 29.762 0.084 0.000 1.623 43 H HN 0.770 nan 8.280 nan 0.000 0.525 44 G N 1.772 110.764 108.800 0.320 0.000 2.391 44 G HA2 0.094 4.053 3.960 -0.001 0.000 0.234 44 G HA3 0.094 4.053 3.960 -0.001 0.000 0.234 44 G C -0.874 174.345 174.900 0.532 0.000 1.284 44 G CA 0.223 45.534 45.100 0.352 0.000 0.873 44 G HN 0.375 nan 8.290 nan 0.000 0.549 45 F N 3.209 123.197 119.950 0.064 0.000 2.659 45 F HA 0.415 4.942 4.527 -0.000 0.000 0.342 45 F C -0.421 175.290 175.800 -0.149 0.000 1.168 45 F CA -1.012 57.030 58.000 0.069 0.000 1.003 45 F CB 1.099 40.103 39.000 0.007 0.000 1.267 45 F HN 0.492 nan 8.300 nan 0.000 0.463 46 H N 4.134 123.281 119.070 0.128 0.000 2.806 46 H HA 0.476 5.032 4.556 -0.001 0.000 0.367 46 H C -1.108 174.308 175.328 0.148 0.000 1.136 46 H CA -0.794 55.318 56.048 0.106 0.000 1.178 46 H CB 2.651 32.516 29.762 0.171 0.000 1.718 46 H HN 0.195 nan 8.280 nan 0.000 0.540 47 V N 4.282 124.326 119.914 0.216 0.000 2.461 47 V HA 0.106 4.226 4.120 -0.001 0.000 0.275 47 V C 0.569 176.815 176.094 0.254 0.000 1.047 47 V CA -0.263 62.160 62.300 0.204 0.000 0.955 47 V CB 0.393 32.286 31.823 0.116 0.000 0.988 47 V HN 0.644 nan 8.190 nan 0.000 0.471 48 H N 2.736 121.888 119.070 0.138 0.000 2.544 48 H HA 0.257 4.813 4.556 -0.001 0.000 0.342 48 H C 0.805 176.099 175.328 -0.057 0.000 1.185 48 H CA -0.499 55.609 56.048 0.100 0.000 1.264 48 H CB 2.300 32.120 29.762 0.097 0.000 1.607 48 H HN 0.733 nan 8.280 nan 0.000 0.550 49 E N 1.579 121.732 120.200 -0.079 0.000 2.072 49 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 49 E C -0.450 175.841 176.600 -0.514 0.000 0.985 49 E CA 0.973 57.134 56.400 -0.399 0.000 0.801 49 E CB 0.291 29.544 29.700 -0.745 0.000 0.750 49 E HN 0.229 nan 8.360 nan 0.000 0.452 50 F N -0.637 119.336 119.950 0.038 0.000 2.443 50 F HA 0.416 4.942 4.527 -0.001 0.000 0.335 50 F C 0.971 176.760 175.800 -0.018 0.000 1.104 50 F CA -0.884 57.115 58.000 -0.001 0.000 1.013 50 F CB 1.752 40.762 39.000 0.017 0.000 1.136 50 F HN -0.146 nan 8.300 nan 0.000 0.470 51 G N 1.226 110.116 108.800 0.150 0.000 3.574 51 G HA2 0.092 4.052 3.960 -0.001 0.000 0.262 51 G HA3 0.092 4.052 3.960 -0.001 0.000 0.262 51 G C -0.742 174.194 174.900 0.060 0.000 1.231 51 G CA -0.091 45.044 45.100 0.059 0.000 1.608 51 G HN 0.489 nan 8.290 nan 0.000 0.628 52 D N 0.232 120.685 120.400 0.089 0.000 2.440 52 D HA 0.149 4.788 4.640 -0.001 0.000 0.239 52 D C 0.020 176.338 176.300 0.030 0.000 1.084 52 D CA -0.712 53.316 54.000 0.047 0.000 0.843 52 D CB 1.236 42.057 40.800 0.036 0.000 1.097 52 D HN 0.070 nan 8.370 nan 0.000 0.531 53 N N 1.886 120.591 118.700 0.008 0.000 2.275 53 N HA -0.008 4.732 4.740 -0.001 0.000 0.236 53 N C 1.201 176.707 175.510 -0.008 0.000 1.154 53 N CA 0.202 53.251 53.050 -0.002 0.000 0.866 53 N CB 0.397 38.881 38.487 -0.006 0.000 1.093 53 N HN 0.370 nan 8.380 nan 0.000 0.515 54 T N -3.560 110.989 114.554 -0.009 0.000 2.915 54 T HA 0.041 4.390 4.350 -0.001 0.000 0.269 54 T C 1.093 175.785 174.700 -0.013 0.000 1.071 54 T CA 0.852 62.944 62.100 -0.014 0.000 1.132 54 T CB -0.039 68.817 68.868 -0.020 0.000 0.878 54 T HN 0.134 nan 8.240 nan 0.000 0.479 55 A N 0.641 123.454 122.820 -0.011 0.000 2.985 55 A HA 0.750 5.070 4.320 -0.001 0.000 0.303 55 A C 1.199 178.776 177.584 -0.012 0.000 1.048 55 A CA -0.049 51.982 52.037 -0.011 0.000 1.016 55 A CB -0.830 18.165 19.000 -0.009 0.000 1.118 55 A HN 1.104 nan 8.150 nan 0.000 0.529 56 G N -0.603 108.188 108.800 -0.015 0.000 2.552 56 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.265 56 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.265 56 G C 1.039 175.922 174.900 -0.029 0.000 1.234 56 G CA 0.120 45.207 45.100 -0.022 0.000 0.944 56 G HN 0.869 nan 8.290 nan 0.000 0.568 57 c N 0.547 119.118 118.600 -0.049 0.000 2.481 57 c HA 0.192 4.762 4.570 -0.001 0.000 0.275 57 c C 3.085 177.128 174.090 -0.077 0.000 1.419 57 c CA 1.656 57.935 56.329 -0.083 0.000 1.773 57 c CB -1.500 40.933 42.510 -0.128 0.000 1.862 57 c HN 0.821 nan 8.230 nan 0.000 0.530 58 T N 1.621 116.151 114.554 -0.040 0.000 2.788 58 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 58 T C 1.908 176.621 174.700 0.022 0.000 1.044 58 T CA 2.000 64.093 62.100 -0.013 0.000 1.139 58 T CB -0.324 68.542 68.868 -0.004 0.000 0.867 58 T HN 0.763 nan 8.240 nan 0.000 0.454 59 S N 1.428 117.142 115.700 0.023 0.000 2.561 59 S HA 0.270 4.740 4.470 -0.001 0.000 0.225 59 S C 2.166 176.843 174.600 0.129 0.000 0.977 59 S CA 0.426 58.657 58.200 0.052 0.000 0.926 59 S CB -0.343 62.868 63.200 0.017 0.000 0.769 59 S HN 0.484 nan 8.310 nan 0.000 0.533 60 A N 1.541 124.423 122.820 0.104 0.000 2.172 60 A HA 0.468 4.787 4.320 -0.001 0.000 0.216 60 A C 1.658 179.406 177.584 0.273 0.000 1.154 60 A CA 0.795 52.929 52.037 0.161 0.000 0.701 60 A CB -1.336 17.679 19.000 0.025 0.000 0.789 60 A HN 1.386 nan 8.150 nan 0.000 0.465 61 G N -0.797 108.166 108.800 0.272 0.000 2.553 61 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.242 61 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.242 61 G C -2.503 172.540 174.900 0.238 0.000 1.277 61 G CA -0.120 45.156 45.100 0.293 0.000 0.910 61 G HN 0.549 nan 8.290 nan 0.000 0.576 62 P HA 0.319 nan 4.420 nan 0.000 0.282 62 P C -0.091 177.112 177.300 -0.162 0.000 1.287 62 P CA -0.477 62.601 63.100 -0.036 0.000 0.792 62 P CB 0.272 31.914 31.700 -0.097 0.000 1.163 63 H N -0.837 117.926 119.070 -0.511 0.000 3.115 63 H HA -0.060 4.496 4.556 -0.001 0.000 0.324 63 H C 0.083 175.183 175.328 -0.381 0.000 1.007 63 H CA -0.449 55.122 56.048 -0.796 0.000 1.385 63 H CB -0.142 28.843 29.762 -1.295 0.000 1.351 63 H HN 0.287 nan 8.280 nan 0.000 0.592 64 F N 3.455 123.308 119.950 -0.161 0.000 2.504 64 F HA 0.087 4.613 4.527 -0.001 0.000 0.369 64 F C -0.122 175.703 175.800 0.043 0.000 1.082 64 F CA -0.546 57.417 58.000 -0.061 0.000 1.216 64 F CB 0.139 39.130 39.000 -0.015 0.000 1.108 64 F HN 0.498 nan 8.300 nan 0.000 0.554 65 N N 7.016 125.431 118.700 -0.475 0.000 2.839 65 N HA 0.302 5.041 4.740 -0.001 0.000 0.230 65 N C -2.878 172.336 175.510 -0.493 0.000 1.388 65 N CA -1.148 51.612 53.050 -0.484 0.000 0.747 65 N CB 0.921 39.292 38.487 -0.193 0.000 1.411 65 N HN 0.286 nan 8.380 nan 0.000 0.556 66 P HA 0.136 nan 4.420 nan 0.000 0.274 66 P C 0.003 177.113 177.300 -0.317 0.000 1.256 66 P CA -0.623 62.215 63.100 -0.437 0.000 0.795 66 P CB 1.040 32.397 31.700 -0.572 0.000 1.038 67 L N 0.729 121.869 121.223 -0.139 0.000 2.511 67 L HA 0.106 4.445 4.340 -0.001 0.000 0.239 67 L C 0.422 177.245 176.870 -0.079 0.000 1.400 67 L CA 0.401 55.196 54.840 -0.074 0.000 1.226 67 L CB -1.489 40.576 42.059 0.010 0.000 1.475 67 L HN 0.231 nan 8.230 nan 0.000 0.428 80 H N -0.724 118.307 119.070 -0.065 0.000 2.679 80 H HA 0.203 4.758 4.556 -0.001 0.000 0.369 80 H C 0.887 176.144 175.328 -0.117 0.000 1.178 80 H CA -0.585 55.399 56.048 -0.108 0.000 1.419 80 H CB 0.710 30.417 29.762 -0.092 0.000 1.458 80 H HN 0.235 nan 8.280 nan 0.000 0.605 81 V N 2.513 122.309 119.914 -0.196 0.000 2.287 81 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 81 V C 2.524 178.504 176.094 -0.189 0.000 1.053 81 V CA 2.443 64.622 62.300 -0.202 0.000 1.027 81 V CB -1.124 30.541 31.823 -0.263 0.000 0.646 81 V HN 1.087 nan 8.190 nan 0.000 0.447 82 G N -0.629 108.135 108.800 -0.060 0.000 2.776 82 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.209 82 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.209 82 G C 0.516 175.210 174.900 -0.342 0.000 1.145 82 G CA 0.154 45.259 45.100 0.008 0.000 0.791 82 G HN 0.484 nan 8.290 nan 0.000 0.530 83 D N 0.698 120.511 120.400 -0.978 0.000 2.342 83 D HA 0.121 4.761 4.640 -0.001 0.000 0.260 83 D C 0.882 176.973 176.300 -0.348 0.000 1.278 83 D CA -0.101 53.511 54.000 -0.646 0.000 0.910 83 D CB 0.449 40.904 40.800 -0.575 0.000 1.079 83 D HN 0.102 nan 8.370 nan 0.000 0.496 84 L N 3.474 124.509 121.223 -0.313 0.000 2.872 84 L HA 0.300 4.640 4.340 -0.001 0.000 0.245 84 L C 1.576 178.438 176.870 -0.013 0.000 1.211 84 L CA -0.239 54.538 54.840 -0.104 0.000 1.013 84 L CB -0.133 41.895 42.059 -0.051 0.000 1.326 84 L HN 0.633 nan 8.230 nan 0.000 0.525 85 G N 0.999 109.721 108.800 -0.132 0.000 2.531 85 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.274 85 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.274 85 G C -0.179 174.722 174.900 0.002 0.000 1.159 85 G CA -0.255 44.815 45.100 -0.051 0.000 0.969 85 G HN 0.343 nan 8.290 nan 0.000 0.554 86 N N -0.286 118.441 118.700 0.045 0.000 2.381 86 N HA 0.645 5.384 4.740 -0.001 0.000 0.294 86 N C -0.126 175.373 175.510 -0.019 0.000 1.216 86 N CA 0.195 53.281 53.050 0.060 0.000 0.803 86 N CB 2.365 40.873 38.487 0.036 0.000 1.372 86 N HN 1.269 nan 8.380 nan 0.000 0.500 87 V N -2.021 117.841 119.914 -0.087 0.000 2.881 87 V HA 0.739 4.858 4.120 -0.001 0.000 0.316 87 V C -0.143 175.929 176.094 -0.036 0.000 1.070 87 V CA -0.438 61.747 62.300 -0.192 0.000 0.976 87 V CB 1.613 33.151 31.823 -0.476 0.000 1.038 87 V HN 0.587 nan 8.190 nan 0.000 0.446 88 T N 2.860 117.392 114.554 -0.038 0.000 2.815 88 T HA 0.762 5.111 4.350 -0.001 0.000 0.289 88 T C 0.001 174.717 174.700 0.026 0.000 1.000 88 T CA 0.093 62.202 62.100 0.014 0.000 0.958 88 T CB 1.151 70.014 68.868 -0.008 0.000 0.944 88 T HN 1.323 nan 8.240 nan 0.000 0.442 89 A N 3.498 126.372 122.820 0.090 0.000 2.309 89 A HA 0.623 4.943 4.320 -0.001 0.000 0.298 89 A C 0.430 178.039 177.584 0.041 0.000 1.165 89 A CA -0.825 51.248 52.037 0.061 0.000 0.821 89 A CB 0.247 19.309 19.000 0.104 0.000 1.102 89 A HN 0.865 nan 8.150 nan 0.000 0.500 90 D N 1.485 121.896 120.400 0.019 0.000 2.440 90 D HA 0.130 4.769 4.640 -0.001 0.000 0.269 90 D C 0.670 176.981 176.300 0.018 0.000 1.249 90 D CA -0.222 53.786 54.000 0.013 0.000 1.055 90 D CB 0.314 41.117 40.800 0.004 0.000 1.104 90 D HN 0.422 nan 8.370 nan 0.000 0.561 91 K N -1.130 119.278 120.400 0.012 0.000 2.283 91 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 91 K C 0.539 177.146 176.600 0.011 0.000 1.048 91 K CA 1.068 57.363 56.287 0.013 0.000 0.948 91 K CB -0.035 32.470 32.500 0.009 0.000 0.742 91 K HN 0.365 nan 8.250 nan 0.000 0.458 92 D N -0.492 119.912 120.400 0.007 0.000 2.339 92 D HA 0.043 4.683 4.640 -0.001 0.000 0.217 92 D C 0.949 177.250 176.300 0.002 0.000 1.050 92 D CA 0.587 54.589 54.000 0.004 0.000 0.856 92 D CB 0.756 41.556 40.800 0.001 0.000 0.922 92 D HN 0.348 nan 8.370 nan 0.000 0.518 93 G N 0.462 109.266 108.800 0.006 0.000 2.136 93 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.242 93 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.242 93 G C 0.201 175.091 174.900 -0.018 0.000 0.989 93 G CA 0.131 45.232 45.100 0.000 0.000 0.682 93 G HN 0.271 nan 8.290 nan 0.000 0.522 94 V N 0.625 120.531 119.914 -0.014 0.000 2.398 94 V HA 0.773 4.893 4.120 -0.001 0.000 0.286 94 V C 0.575 176.652 176.094 -0.027 0.000 1.026 94 V CA -0.208 62.078 62.300 -0.025 0.000 0.868 94 V CB 1.628 33.440 31.823 -0.017 0.000 0.982 94 V HN 1.143 nan 8.190 nan 0.000 0.443 95 A N 3.789 126.580 122.820 -0.050 0.000 2.273 95 A HA 0.562 4.882 4.320 -0.001 0.000 0.320 95 A C -0.324 177.218 177.584 -0.070 0.000 1.358 95 A CA -0.629 51.370 52.037 -0.063 0.000 0.910 95 A CB 0.082 19.022 19.000 -0.101 0.000 1.159 95 A HN 0.762 nan 8.150 nan 0.000 0.526 96 D N 2.019 122.392 120.400 -0.045 0.000 2.312 96 D HA 0.351 4.991 4.640 -0.001 0.000 0.252 96 D C -0.286 175.988 176.300 -0.043 0.000 1.150 96 D CA 0.342 54.325 54.000 -0.029 0.000 0.870 96 D CB 1.774 42.571 40.800 -0.004 0.000 1.153 96 D HN 0.186 nan 8.370 nan 0.000 0.457 97 V N 1.733 121.624 119.914 -0.040 0.000 2.459 97 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 97 V C 0.185 176.306 176.094 0.046 0.000 1.029 97 V CA -0.448 61.815 62.300 -0.061 0.000 0.874 97 V CB 1.790 33.521 31.823 -0.153 0.000 0.985 97 V HN 0.499 nan 8.190 nan 0.000 0.438 98 S N 5.583 121.307 115.700 0.040 0.000 2.737 98 S HA 0.727 5.197 4.470 -0.001 0.000 0.269 98 S C -1.132 173.505 174.600 0.062 0.000 1.150 98 S CA -0.360 57.889 58.200 0.082 0.000 1.077 98 S CB 0.355 63.581 63.200 0.044 0.000 1.075 98 S HN 0.563 nan 8.310 nan 0.000 0.476 99 I N 3.024 123.651 120.570 0.096 0.000 2.730 99 I HA 0.529 4.699 4.170 -0.001 0.000 0.298 99 I C -0.504 175.667 176.117 0.092 0.000 1.089 99 I CA -0.649 60.703 61.300 0.087 0.000 1.041 99 I CB 2.388 40.461 38.000 0.122 0.000 1.235 99 I HN 0.551 nan 8.210 nan 0.000 0.423 100 E N 3.700 123.940 120.200 0.068 0.000 2.234 100 E HA 0.441 4.790 4.350 -0.001 0.000 0.266 100 E C -1.936 174.700 176.600 0.059 0.000 0.877 100 E CA -0.536 55.905 56.400 0.068 0.000 0.758 100 E CB 2.323 32.049 29.700 0.044 0.000 1.170 100 E HN 0.600 nan 8.360 nan 0.000 0.415 101 D N 1.560 122.002 120.400 0.071 0.000 2.780 101 D HA 0.311 4.951 4.640 -0.001 0.000 0.242 101 D C -0.621 175.710 176.300 0.051 0.000 1.135 101 D CA -0.446 53.586 54.000 0.052 0.000 0.859 101 D CB 1.987 42.819 40.800 0.055 0.000 1.530 101 D HN 0.216 nan 8.370 nan 0.000 0.493 102 S N 1.262 116.980 115.700 0.030 0.000 2.578 102 S HA 0.113 4.583 4.470 -0.001 0.000 0.231 102 S C 1.142 175.754 174.600 0.021 0.000 0.994 102 S CA -0.264 57.953 58.200 0.029 0.000 0.956 102 S CB 0.607 63.819 63.200 0.019 0.000 0.870 102 S HN 0.397 nan 8.310 nan 0.000 0.494 103 V N 1.907 121.828 119.914 0.012 0.000 2.581 103 V HA 0.243 4.363 4.120 -0.001 0.000 0.240 103 V C 1.006 177.114 176.094 0.023 0.000 1.054 103 V CA 0.307 62.606 62.300 -0.002 0.000 1.076 103 V CB -0.313 31.485 31.823 -0.041 0.000 0.748 103 V HN 0.551 nan 8.190 nan 0.000 0.474 104 I N -0.841 119.753 120.570 0.040 0.000 2.938 104 I HA 0.454 4.624 4.170 -0.001 0.000 0.285 104 I C 0.126 176.291 176.117 0.081 0.000 1.182 104 I CA 0.629 61.976 61.300 0.079 0.000 1.388 104 I CB 0.713 38.766 38.000 0.089 0.000 1.390 104 I HN 0.115 nan 8.210 nan 0.000 0.600 105 S N 3.165 118.915 115.700 0.084 0.000 2.588 105 S HA 0.563 5.033 4.470 -0.001 0.000 0.275 105 S C 0.128 174.742 174.600 0.023 0.000 1.130 105 S CA -0.916 57.322 58.200 0.064 0.000 0.855 105 S CB 1.695 64.938 63.200 0.071 0.000 1.116 105 S HN 0.717 nan 8.310 nan 0.000 0.472 106 L N 2.240 123.471 121.223 0.012 0.000 2.607 106 L HA 0.308 4.647 4.340 -0.001 0.000 0.228 106 L C 0.571 177.429 176.870 -0.021 0.000 1.123 106 L CA 0.011 54.833 54.840 -0.031 0.000 0.890 106 L CB -0.007 42.044 42.059 -0.013 0.000 1.103 106 L HN 0.672 nan 8.230 nan 0.000 0.468 107 S N -1.402 114.300 115.700 0.004 0.000 2.685 107 S HA 0.869 5.339 4.470 -0.001 0.000 0.282 107 S C -0.128 174.479 174.600 0.010 0.000 1.159 107 S CA -0.202 57.999 58.200 0.001 0.000 0.833 107 S CB 2.355 65.558 63.200 0.005 0.000 1.151 107 S HN 0.261 nan 8.310 nan 0.000 0.485 108 G N 0.729 109.525 108.800 -0.006 0.000 2.712 108 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.683 108 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.683 108 G C -0.259 174.609 174.900 -0.054 0.000 1.320 108 G CA 0.034 45.120 45.100 -0.023 0.000 0.847 108 G HN 0.698 nan 8.290 nan 0.000 0.553 109 D N -0.238 120.075 120.400 -0.145 0.000 2.221 109 D HA -0.068 4.572 4.640 -0.001 0.000 0.204 109 D C 1.564 177.741 176.300 -0.205 0.000 0.982 109 D CA 1.500 55.359 54.000 -0.236 0.000 0.857 109 D CB -0.024 40.541 40.800 -0.391 0.000 0.934 109 D HN 0.514 nan 8.370 nan 0.000 0.475 110 H N -0.522 118.614 119.070 0.109 0.000 2.542 110 H HA 0.446 5.002 4.556 0.000 0.000 0.283 110 H C 0.528 175.992 175.328 0.225 0.000 1.059 110 H CA -0.364 55.820 56.048 0.227 0.000 1.162 110 H CB -0.225 29.637 29.762 0.167 0.000 1.539 110 H HN -0.029 nan 8.280 nan 0.000 0.543 111 A N 1.705 124.614 122.820 0.147 0.000 2.583 111 A HA 0.029 4.349 4.320 -0.001 0.000 0.231 111 A C 1.647 179.183 177.584 -0.080 0.000 1.065 111 A CA 0.099 52.158 52.037 0.037 0.000 0.760 111 A CB -0.168 18.819 19.000 -0.021 0.000 1.001 111 A HN 0.557 nan 8.150 nan 0.000 0.509 112 I N -0.038 120.444 120.570 -0.146 0.000 3.793 112 I HA 0.197 4.367 4.170 -0.001 0.000 0.315 112 I C -0.134 175.794 176.117 -0.315 0.000 1.275 112 I CA -0.403 60.716 61.300 -0.303 0.000 1.214 112 I CB -0.226 37.612 38.000 -0.269 0.000 1.018 112 I HN 0.291 nan 8.210 nan 0.000 0.439 113 I N 3.817 124.243 120.570 -0.240 0.000 2.741 113 I HA 0.069 4.239 4.170 -0.001 0.000 0.288 113 I C 1.556 177.572 176.117 -0.168 0.000 1.192 113 I CA 1.364 62.545 61.300 -0.198 0.000 1.426 113 I CB -0.446 37.475 38.000 -0.132 0.000 1.367 113 I HN 0.615 nan 8.210 nan 0.000 0.563 114 G N 6.129 114.843 108.800 -0.145 0.000 2.176 114 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 114 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 114 G C 0.583 175.417 174.900 -0.110 0.000 0.979 114 G CA -0.115 44.924 45.100 -0.101 0.000 0.641 114 G HN 0.599 nan 8.290 nan 0.000 0.530 115 R N -0.624 119.769 120.500 -0.177 0.000 2.867 115 R HA 0.729 5.068 4.340 -0.001 0.000 0.227 115 R C -0.570 175.666 176.300 -0.108 0.000 1.372 115 R CA -0.342 55.649 56.100 -0.182 0.000 1.083 115 R CB 0.636 30.712 30.300 -0.373 0.000 1.596 115 R HN 0.114 nan 8.270 nan 0.000 0.522 116 T N 1.536 116.060 114.554 -0.050 0.000 2.807 116 T HA 0.305 4.655 4.350 -0.001 0.000 0.279 116 T C -0.997 173.732 174.700 0.049 0.000 0.993 116 T CA -0.619 61.483 62.100 0.005 0.000 0.970 116 T CB 1.264 70.150 68.868 0.029 0.000 0.950 116 T HN 0.163 nan 8.240 nan 0.000 0.441 117 L N 5.177 126.422 121.223 0.036 0.000 2.276 117 L HA 0.666 5.006 4.340 -0.001 0.000 0.286 117 L C -0.941 175.964 176.870 0.059 0.000 1.061 117 L CA -0.109 54.760 54.840 0.048 0.000 0.807 117 L CB 0.667 42.764 42.059 0.064 0.000 1.177 117 L HN 0.430 nan 8.230 nan 0.000 0.429 118 V N 5.677 125.658 119.914 0.112 0.000 2.604 118 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 118 V C -0.549 175.677 176.094 0.220 0.000 1.043 118 V CA -0.823 61.507 62.300 0.050 0.000 0.888 118 V CB 1.928 33.632 31.823 -0.199 0.000 0.995 118 V HN 0.537 nan 8.190 nan 0.000 0.429 119 V N 4.862 124.878 119.914 0.170 0.000 2.435 119 V HA 0.548 4.668 4.120 -0.001 0.000 0.290 119 V C -0.338 175.832 176.094 0.125 0.000 1.030 119 V CA -0.169 62.313 62.300 0.304 0.000 0.881 119 V CB 1.176 33.139 31.823 0.233 0.000 0.983 119 V HN 0.908 nan 8.190 nan 0.000 0.445 120 H N 3.707 122.946 119.070 0.283 0.000 2.525 120 H HA 0.298 4.854 4.556 -0.001 0.000 0.340 120 H C 0.565 176.061 175.328 0.279 0.000 1.168 120 H CA -0.171 56.027 56.048 0.249 0.000 1.247 120 H CB 2.143 32.080 29.762 0.292 0.000 1.568 120 H HN 0.807 nan 8.280 nan 0.000 0.536 121 E N 1.401 121.800 120.200 0.332 0.000 2.058 121 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 121 E C -0.285 176.493 176.600 0.297 0.000 0.997 121 E CA 1.306 57.883 56.400 0.294 0.000 0.801 121 E CB 0.367 30.175 29.700 0.179 0.000 0.746 121 E HN 0.416 nan 8.360 nan 0.000 0.450 122 K N -0.599 119.929 120.400 0.213 0.000 2.295 122 K HA 0.531 4.850 4.320 -0.001 0.000 0.239 122 K C -0.921 175.727 176.600 0.080 0.000 0.991 122 K CA -0.623 55.713 56.287 0.083 0.000 0.845 122 K CB 1.819 34.361 32.500 0.071 0.000 1.197 122 K HN 0.027 nan 8.250 nan 0.000 0.441 123 A N 2.064 124.884 122.820 -0.000 0.000 2.477 123 A HA 0.040 4.360 4.320 -0.001 0.000 0.246 123 A C 0.088 177.713 177.584 0.067 0.000 1.078 123 A CA -0.208 51.846 52.037 0.028 0.000 0.770 123 A CB -0.147 18.845 19.000 -0.013 0.000 1.011 123 A HN 0.823 nan 8.150 nan 0.000 0.494 143 R N 2.905 123.385 120.500 -0.032 0.000 2.207 143 R HA 0.466 4.806 4.340 -0.001 0.000 0.334 143 R C 0.744 176.981 176.300 -0.105 0.000 1.013 143 R CA -0.437 55.553 56.100 -0.184 0.000 0.858 143 R CB 0.665 30.809 30.300 -0.260 0.000 1.094 143 R HN 0.587 nan 8.270 nan 0.000 0.457 144 L N 1.458 122.631 121.223 -0.084 0.000 2.127 144 L HA 0.217 4.556 4.340 -0.001 0.000 0.203 144 L C 0.828 177.668 176.870 -0.051 0.000 1.080 144 L CA 0.648 55.462 54.840 -0.043 0.000 0.768 144 L CB 0.057 42.097 42.059 -0.031 0.000 0.924 144 L HN 0.641 nan 8.230 nan 0.000 0.444 145 A N -1.206 121.579 122.820 -0.059 0.000 2.612 145 A HA 0.623 4.943 4.320 -0.001 0.000 0.293 145 A C -1.286 176.274 177.584 -0.039 0.000 1.075 145 A CA -0.528 51.485 52.037 -0.040 0.000 0.680 145 A CB 1.207 20.195 19.000 -0.020 0.000 1.279 145 A HN 0.239 nan 8.150 nan 0.000 0.411 146 c N -1.136 117.448 118.600 -0.026 0.000 3.321 146 c HA 1.045 5.614 4.570 -0.001 0.000 0.329 146 c C 0.025 174.115 174.090 0.000 0.000 1.394 146 c CA -0.153 56.164 56.329 -0.019 0.000 1.291 146 c CB 1.209 43.681 42.510 -0.063 0.000 1.606 146 c HN 2.429 nan 8.230 nan 0.000 0.463 147 G N 0.143 108.950 108.800 0.012 0.000 2.755 147 G HA2 0.600 4.559 3.960 -0.001 0.000 0.297 147 G HA3 0.600 4.559 3.960 -0.001 0.000 0.297 147 G C -1.408 173.498 174.900 0.008 0.000 1.441 147 G CA -0.471 44.637 45.100 0.014 0.000 0.964 147 G HN 1.214 nan 8.290 nan 0.000 0.540 148 V N 2.156 122.068 119.914 -0.004 0.000 2.637 148 V HA 0.199 4.319 4.120 -0.001 0.000 0.296 148 V C 0.677 176.751 176.094 -0.034 0.000 1.046 148 V CA -0.095 62.192 62.300 -0.021 0.000 1.066 148 V CB 1.134 32.944 31.823 -0.020 0.000 0.968 148 V HN 0.550 nan 8.190 nan 0.000 0.483 149 I N 4.513 125.033 120.570 -0.082 0.000 2.363 149 I HA 0.412 4.582 4.170 -0.001 0.000 0.292 149 I C 0.961 177.001 176.117 -0.129 0.000 1.075 149 I CA 0.592 61.806 61.300 -0.143 0.000 1.333 149 I CB 0.520 38.322 38.000 -0.331 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.502 150 G N 6.501 115.253 108.800 -0.080 0.000 2.454 150 G HA2 0.665 4.625 3.960 -0.001 0.000 0.329 150 G HA3 0.665 4.625 3.960 -0.001 0.000 0.329 150 G C -0.411 174.458 174.900 -0.050 0.000 1.177 150 G CA -0.835 44.231 45.100 -0.058 0.000 0.951 150 G HN 0.464 nan 8.290 nan 0.000 0.485 151 I N 1.278 121.824 120.570 -0.040 0.000 2.598 151 I HA 0.297 4.467 4.170 -0.001 0.000 0.284 151 I C 0.922 177.036 176.117 -0.005 0.000 1.140 151 I CA 0.155 61.441 61.300 -0.023 0.000 1.420 151 I CB 0.951 38.939 38.000 -0.019 0.000 1.387 151 I HN 0.475 nan 8.210 nan 0.000 0.553 152 A N 6.385 129.211 122.820 0.010 0.000 2.330 152 A HA 0.473 4.793 4.320 -0.001 0.000 0.329 152 A C -0.250 177.351 177.584 0.028 0.000 1.135 152 A CA -0.568 51.481 52.037 0.020 0.000 0.817 152 A CB 1.308 20.326 19.000 0.029 0.000 1.269 152 A HN 0.733 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 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