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 2gtl_1_D DATA FIRST_RESID 8 DATA SEQUENCE EcLVTESLKV KLQWASAFGH AHERVAFGLE LWRDIIDDHP EIKAPFSRVR DATA SEQUENCE GDNIYSPEFG AHSQRVLSGL DITISMLDTP DMLAAQLAHL KVQHVERNLK DATA SEQUENCE PEFFDIFLKH LLHVLGDRLG THFDFGAWHD cVDQIIDGIK 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.583 176.600 -0.028 0.000 1.382 8 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 8 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 9 c N 7.282 125.856 118.600 -0.044 0.000 2.206 9 c HA 0.466 5.036 4.570 -0.000 0.000 0.324 9 c C 0.647 174.705 174.090 -0.053 0.000 1.120 9 c CA -0.669 55.625 56.329 -0.058 0.000 1.546 9 c CB -1.910 40.549 42.510 -0.086 0.000 2.023 9 c HN 0.597 nan 8.230 nan 0.000 0.448 10 L N 6.056 127.253 121.223 -0.043 0.000 2.718 10 L HA 0.450 4.790 4.340 -0.000 0.000 0.152 10 L C 1.566 178.411 176.870 -0.043 0.000 1.375 10 L CA 0.428 55.246 54.840 -0.036 0.000 2.008 10 L CB -1.295 40.749 42.059 -0.025 0.000 2.549 10 L HN 0.284 nan 8.230 nan 0.000 0.557 11 V N -0.795 119.099 119.914 -0.034 0.000 2.426 11 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 11 V C 2.681 178.753 176.094 -0.037 0.000 1.036 11 V CA 1.838 64.118 62.300 -0.034 0.000 1.044 11 V CB -0.984 30.825 31.823 -0.023 0.000 0.688 11 V HN 1.031 nan 8.190 nan 0.000 0.462 12 T N -1.199 113.337 114.554 -0.030 0.000 2.770 12 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 12 T C 1.630 176.304 174.700 -0.044 0.000 1.039 12 T CA 1.432 63.516 62.100 -0.028 0.000 1.142 12 T CB -0.541 68.318 68.868 -0.015 0.000 0.868 12 T HN 0.512 nan 8.240 nan 0.000 0.435 13 E N 1.561 121.731 120.200 -0.050 0.000 2.333 13 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 13 E C 2.410 178.932 176.600 -0.131 0.000 1.010 13 E CA 1.338 57.693 56.400 -0.074 0.000 0.841 13 E CB -0.192 29.472 29.700 -0.060 0.000 0.757 13 E HN 0.837 nan 8.360 nan 0.000 0.508 14 S N 0.711 116.340 115.700 -0.118 0.000 2.370 14 S HA -0.081 4.389 4.470 -0.000 0.000 0.214 14 S C 1.996 176.513 174.600 -0.140 0.000 1.033 14 S CA 0.185 58.293 58.200 -0.154 0.000 0.941 14 S CB -0.498 62.634 63.200 -0.114 0.000 0.886 14 S HN 0.195 nan 8.310 nan 0.000 0.521 15 L N 2.202 123.377 121.223 -0.080 0.000 2.103 15 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 15 L C 2.365 179.213 176.870 -0.037 0.000 1.080 15 L CA 2.330 57.144 54.840 -0.045 0.000 0.764 15 L CB -1.063 40.982 42.059 -0.022 0.000 0.890 15 L HN 0.395 nan 8.230 nan 0.000 0.435 16 K N -0.860 119.509 120.400 -0.052 0.000 2.032 16 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 16 K C 1.860 178.433 176.600 -0.044 0.000 1.048 16 K CA 2.166 58.442 56.287 -0.019 0.000 0.927 16 K CB -0.620 31.866 32.500 -0.024 0.000 0.712 16 K HN 0.301 nan 8.250 nan 0.000 0.441 17 V N 1.232 120.988 119.914 -0.264 0.000 2.307 17 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 17 V C 2.078 178.045 176.094 -0.212 0.000 1.045 17 V CA 2.018 63.966 62.300 -0.588 0.000 1.024 17 V CB -0.476 30.700 31.823 -1.078 0.000 0.651 17 V HN 0.338 nan 8.190 nan 0.000 0.449 18 K N -0.244 120.073 120.400 -0.137 0.000 2.074 18 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 18 K C 2.068 178.757 176.600 0.147 0.000 1.048 18 K CA 1.481 57.776 56.287 0.014 0.000 0.926 18 K CB -0.407 32.088 32.500 -0.009 0.000 0.713 18 K HN 0.205 nan 8.250 nan 0.000 0.444 19 L N 1.595 122.888 121.223 0.117 0.000 2.007 19 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 19 L C 2.376 179.388 176.870 0.235 0.000 1.073 19 L CA 1.678 56.608 54.840 0.150 0.000 0.744 19 L CB -0.621 41.501 42.059 0.106 0.000 0.898 19 L HN 0.172 nan 8.230 nan 0.000 0.435 20 Q N -1.565 118.430 119.800 0.325 0.000 2.135 20 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 20 Q C 2.095 178.438 176.000 0.571 0.000 0.981 20 Q CA 1.791 57.879 55.803 0.474 0.000 0.856 20 Q CB -0.447 28.723 28.738 0.720 0.000 0.902 20 Q HN 0.662 nan 8.270 nan 0.000 0.425 21 W N 1.087 122.667 121.300 0.467 0.000 2.338 21 W HA -0.276 4.384 4.660 0.000 0.000 0.304 21 W C 2.012 178.681 176.519 0.250 0.000 1.212 21 W CA 1.378 58.969 57.345 0.410 0.000 1.264 21 W CB -0.103 29.516 29.460 0.265 0.000 1.142 21 W HN 0.177 nan 8.180 nan 0.000 0.512 22 A N 0.919 123.847 122.820 0.180 0.000 1.849 22 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 22 A C 2.075 179.661 177.584 0.003 0.000 1.202 22 A CA 2.877 54.944 52.037 0.049 0.000 0.629 22 A CB -1.405 17.673 19.000 0.131 0.000 0.834 22 A HN 0.339 nan 8.150 nan 0.000 0.447 23 S N -0.210 115.532 115.700 0.070 0.000 2.359 23 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 23 S C 2.309 176.915 174.600 0.009 0.000 1.035 23 S CA 1.469 59.700 58.200 0.052 0.000 1.018 23 S CB -0.635 62.620 63.200 0.091 0.000 0.876 23 S HN 0.847 nan 8.310 nan 0.000 0.448 24 A N 1.528 124.353 122.820 0.009 0.000 1.845 24 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 24 A C 1.899 179.383 177.584 -0.167 0.000 1.195 24 A CA 1.465 53.492 52.037 -0.017 0.000 0.616 24 A CB -1.061 17.969 19.000 0.049 0.000 0.832 24 A HN 0.419 nan 8.150 nan 0.000 0.443 25 F N 0.435 119.882 119.950 -0.838 0.000 2.025 25 F HA 0.197 4.724 4.527 -0.000 0.000 0.297 25 F C 1.633 177.104 175.800 -0.549 0.000 1.132 25 F CA 1.856 59.148 58.000 -1.180 0.000 1.191 25 F CB -0.961 36.931 39.000 -1.846 0.000 0.963 25 F HN 0.724 nan 8.300 nan 0.000 0.481 26 G N -1.273 107.284 108.800 -0.405 0.000 2.482 26 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 26 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 26 G C -1.358 173.349 174.900 -0.322 0.000 1.271 26 G CA -0.138 44.838 45.100 -0.207 0.000 0.944 26 G HN 0.738 nan 8.290 nan 0.000 0.568 27 H N -0.733 118.144 119.070 -0.322 0.000 2.895 27 H HA 0.784 5.340 4.556 0.000 0.000 0.373 27 H C 0.926 176.131 175.328 -0.205 0.000 1.174 27 H CA 1.233 57.123 56.048 -0.265 0.000 1.144 27 H CB 1.208 30.881 29.762 -0.148 0.000 1.793 27 H HN 2.244 nan 8.280 nan 0.000 0.551 28 A N 0.706 123.474 122.820 -0.085 0.000 5.481 28 A HA -0.390 3.930 4.320 -0.000 0.000 0.318 28 A C 2.003 179.557 177.584 -0.050 0.000 1.837 28 A CA 1.701 53.711 52.037 -0.045 0.000 0.717 28 A CB -1.708 17.309 19.000 0.029 0.000 1.349 28 A HN 0.978 nan 8.150 nan 0.000 0.388 29 H N 1.041 120.072 119.070 -0.064 0.000 2.357 29 H HA -0.152 4.404 4.556 0.000 0.000 0.296 29 H C 2.040 177.330 175.328 -0.063 0.000 1.108 29 H CA 2.554 58.573 56.048 -0.048 0.000 1.273 29 H CB -0.393 29.355 29.762 -0.023 0.000 1.367 29 H HN 0.732 nan 8.280 nan 0.000 0.498 30 E N -0.026 120.244 120.200 0.116 0.000 2.253 30 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 30 E C 2.498 179.071 176.600 -0.045 0.000 1.014 30 E CA 1.161 57.587 56.400 0.045 0.000 0.823 30 E CB -0.030 29.656 29.700 -0.023 0.000 0.736 30 E HN 0.517 nan 8.360 nan 0.000 0.478 31 R N 0.148 120.526 120.500 -0.204 0.000 2.052 31 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 31 R C 2.544 178.817 176.300 -0.046 0.000 1.145 31 R CA 1.128 57.040 56.100 -0.313 0.000 0.952 31 R CB -0.436 29.470 30.300 -0.657 0.000 0.847 31 R HN 0.019 nan 8.270 nan 0.000 0.431 32 V N 1.714 121.557 119.914 -0.119 0.000 2.317 32 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 32 V C 2.496 178.571 176.094 -0.032 0.000 1.065 32 V CA 2.105 64.342 62.300 -0.105 0.000 1.049 32 V CB -0.971 30.678 31.823 -0.289 0.000 0.651 32 V HN 0.450 nan 8.190 nan 0.000 0.450 33 A N -0.377 122.428 122.820 -0.025 0.000 1.883 33 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 33 A C 2.101 179.738 177.584 0.088 0.000 1.186 33 A CA 2.176 54.246 52.037 0.055 0.000 0.624 33 A CB -0.716 18.361 19.000 0.129 0.000 0.822 33 A HN 0.520 nan 8.150 nan 0.000 0.444 34 F N 1.022 120.962 119.950 -0.017 0.000 2.051 34 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 34 F C 2.415 178.230 175.800 0.025 0.000 1.122 34 F CA 1.720 59.723 58.000 0.004 0.000 1.201 34 F CB -0.975 38.052 39.000 0.045 0.000 0.978 34 F HN 0.214 nan 8.300 nan 0.000 0.472 35 G N 0.844 109.938 108.800 0.490 0.000 2.553 35 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 35 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 35 G C 1.664 176.700 174.900 0.227 0.000 1.195 35 G CA 1.274 46.595 45.100 0.369 0.000 0.779 35 G HN 0.467 nan 8.290 nan 0.000 0.577 36 L N 0.612 121.922 121.223 0.145 0.000 1.956 36 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 36 L C 2.736 179.610 176.870 0.006 0.000 1.073 36 L CA 2.941 57.823 54.840 0.070 0.000 0.762 36 L CB -0.790 41.219 42.059 -0.082 0.000 0.889 36 L HN 0.479 nan 8.230 nan 0.000 0.433 37 E N -0.932 119.228 120.200 -0.068 0.000 2.114 37 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 37 E C 2.173 178.680 176.600 -0.154 0.000 1.008 37 E CA 1.898 58.227 56.400 -0.119 0.000 0.810 37 E CB -0.306 29.280 29.700 -0.190 0.000 0.739 37 E HN 0.451 nan 8.360 nan 0.000 0.456 38 L N 0.006 121.081 121.223 -0.248 0.000 1.948 38 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 38 L C 2.002 178.705 176.870 -0.278 0.000 1.074 38 L CA 2.123 56.752 54.840 -0.353 0.000 0.753 38 L CB -1.049 40.721 42.059 -0.481 0.000 0.888 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 W N 0.098 121.410 121.300 0.020 0.000 2.350 39 W HA -0.204 4.456 4.660 -0.000 0.000 0.289 39 W C 2.914 179.436 176.519 0.005 0.000 1.215 39 W CA 1.563 58.962 57.345 0.090 0.000 1.236 39 W CB -0.274 29.367 29.460 0.301 0.000 1.130 39 W HN 0.198 nan 8.180 nan 0.000 0.541 40 R N 0.802 121.402 120.500 0.167 0.000 2.070 40 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 40 R C 1.613 177.928 176.300 0.024 0.000 1.138 40 R CA 2.400 58.546 56.100 0.076 0.000 0.936 40 R CB -0.629 29.692 30.300 0.035 0.000 0.839 40 R HN 0.021 nan 8.270 nan 0.000 0.429 41 D N 0.182 120.568 120.400 -0.024 0.000 2.158 41 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 41 D C 1.802 177.935 176.300 -0.280 0.000 0.995 41 D CA 1.419 55.392 54.000 -0.045 0.000 0.846 41 D CB -0.038 40.812 40.800 0.084 0.000 0.941 41 D HN 0.313 nan 8.370 nan 0.000 0.456 42 I N 0.160 120.466 120.570 -0.439 0.000 2.163 42 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 42 I C 2.172 178.248 176.117 -0.069 0.000 1.081 42 I CA 0.836 61.833 61.300 -0.505 0.000 1.353 42 I CB -0.104 37.781 38.000 -0.191 0.000 1.054 42 I HN 0.017 nan 8.210 nan 0.000 0.407 43 I N 0.548 121.166 120.570 0.080 0.000 2.394 43 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 43 I C 1.798 177.940 176.117 0.042 0.000 1.136 43 I CA 1.177 62.536 61.300 0.098 0.000 1.425 43 I CB -0.430 37.633 38.000 0.105 0.000 1.079 43 I HN 0.238 nan 8.210 nan 0.000 0.425 44 D N 0.470 120.878 120.400 0.014 0.000 2.178 44 D HA -0.184 4.456 4.640 -0.000 0.000 0.202 44 D C 1.742 178.027 176.300 -0.026 0.000 0.974 44 D CA 1.176 55.179 54.000 0.004 0.000 0.841 44 D CB -0.197 40.610 40.800 0.011 0.000 0.953 44 D HN 0.282 nan 8.370 nan 0.000 0.478 45 D N -0.968 119.401 120.400 -0.051 0.000 2.137 45 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 45 D C 0.104 176.172 176.300 -0.387 0.000 0.970 45 D CA 0.940 54.836 54.000 -0.173 0.000 0.837 45 D CB 0.322 41.093 40.800 -0.049 0.000 0.981 45 D HN 0.172 nan 8.370 nan 0.000 0.475 46 H N -0.870 118.251 119.070 0.086 0.000 2.488 46 H HA 0.185 4.741 4.556 -0.000 0.000 0.237 46 H C -1.882 173.489 175.328 0.072 0.000 1.395 46 H CA -1.272 54.840 56.048 0.108 0.000 1.491 46 H CB 1.519 31.386 29.762 0.175 0.000 1.567 46 H HN 0.181 nan 8.280 nan 0.000 0.508 47 P HA -0.144 nan 4.420 nan 0.000 0.229 47 P C 0.610 177.954 177.300 0.073 0.000 1.150 47 P CA 0.835 63.981 63.100 0.077 0.000 0.765 47 P CB 0.422 32.153 31.700 0.051 0.000 0.783 48 E N 0.069 120.348 120.200 0.132 0.000 2.265 48 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 48 E C 2.015 178.628 176.600 0.023 0.000 0.996 48 E CA 0.798 57.278 56.400 0.135 0.000 0.832 48 E CB -0.737 29.124 29.700 0.269 0.000 0.756 48 E HN 0.366 nan 8.360 nan 0.000 0.491 49 I N 0.995 121.497 120.570 -0.113 0.000 2.546 49 I HA -0.194 3.976 4.170 -0.000 0.000 0.255 49 I C 1.793 177.727 176.117 -0.305 0.000 1.163 49 I CA 0.808 61.860 61.300 -0.414 0.000 1.457 49 I CB -0.247 37.489 38.000 -0.440 0.000 1.092 49 I HN 0.012 nan 8.210 nan 0.000 0.434 50 K N 1.314 121.655 120.400 -0.098 0.000 2.442 50 K HA -0.160 4.160 4.320 -0.000 0.000 0.200 50 K C 2.109 178.673 176.600 -0.060 0.000 1.045 50 K CA 1.057 57.321 56.287 -0.038 0.000 0.937 50 K CB -0.166 32.321 32.500 -0.023 0.000 0.757 50 K HN 0.374 nan 8.250 nan 0.000 0.474 51 A N 2.544 125.303 122.820 -0.101 0.000 1.825 51 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 51 A C -0.394 177.130 177.584 -0.099 0.000 1.206 51 A CA 0.989 52.983 52.037 -0.072 0.000 0.609 51 A CB -1.498 17.481 19.000 -0.035 0.000 0.851 51 A HN 0.169 nan 8.150 nan 0.000 0.445 52 P HA -0.113 nan 4.420 nan 0.000 0.222 52 P C 0.757 177.995 177.300 -0.105 0.000 1.147 52 P CA 0.837 63.826 63.100 -0.185 0.000 0.790 52 P CB -0.248 31.287 31.700 -0.275 0.000 0.780 53 F N -0.017 119.839 119.950 -0.156 0.000 2.725 53 F HA 0.079 4.606 4.527 -0.000 0.000 0.303 53 F C 2.442 178.153 175.800 -0.149 0.000 1.167 53 F CA -0.388 57.490 58.000 -0.203 0.000 1.403 53 F CB -0.136 38.750 39.000 -0.189 0.000 1.077 53 F HN -0.003 nan 8.300 nan 0.000 0.537 54 S N 0.554 116.282 115.700 0.046 0.000 2.402 54 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 54 S C 2.454 177.051 174.600 -0.004 0.000 1.021 54 S CA 0.960 59.165 58.200 0.009 0.000 0.974 54 S CB -0.123 63.073 63.200 -0.007 0.000 0.800 54 S HN 0.294 nan 8.310 nan 0.000 0.484 55 R N 1.035 121.526 120.500 -0.016 0.000 2.092 55 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 55 R C 1.146 177.419 176.300 -0.046 0.000 1.119 55 R CA 1.511 57.591 56.100 -0.033 0.000 0.970 55 R CB -0.555 29.718 30.300 -0.045 0.000 0.864 55 R HN 0.488 nan 8.270 nan 0.000 0.440 56 V N -0.804 119.065 119.914 -0.075 0.000 2.812 56 V HA 0.369 4.489 4.120 -0.000 0.000 0.344 56 V C -0.165 175.952 176.094 0.038 0.000 1.244 56 V CA -0.669 61.584 62.300 -0.077 0.000 1.447 56 V CB -0.459 31.189 31.823 -0.293 0.000 1.534 56 V HN 0.147 nan 8.190 nan 0.000 0.590 57 R N 1.374 121.886 120.500 0.019 0.000 2.670 57 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 57 R C 1.484 177.754 176.300 -0.050 0.000 0.829 57 R CA 0.634 56.739 56.100 0.008 0.000 0.606 57 R CB -1.118 29.197 30.300 0.025 0.000 1.372 57 R HN 0.880 nan 8.270 nan 0.000 0.525 58 G N 1.029 109.779 108.800 -0.083 0.000 2.650 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 58 G C 1.105 175.830 174.900 -0.290 0.000 1.136 58 G CA 0.550 45.483 45.100 -0.278 0.000 0.789 58 G HN 0.667 nan 8.290 nan 0.000 0.536 59 D N 0.484 120.794 120.400 -0.150 0.000 2.149 59 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 59 D C 0.674 176.908 176.300 -0.111 0.000 0.972 59 D CA 0.438 54.376 54.000 -0.103 0.000 0.835 59 D CB -0.217 40.552 40.800 -0.052 0.000 0.966 59 D HN 0.213 nan 8.370 nan 0.000 0.476 60 N N 0.941 119.574 118.700 -0.112 0.000 2.816 60 N HA 0.102 4.842 4.740 -0.000 0.000 0.236 60 N C 1.274 176.733 175.510 -0.085 0.000 1.076 60 N CA -0.403 52.625 53.050 -0.037 0.000 0.902 60 N CB 0.758 39.254 38.487 0.015 0.000 1.149 60 N HN 0.232 nan 8.380 nan 0.000 0.506 61 I N -0.221 120.233 120.570 -0.193 0.000 2.756 61 I HA -0.115 4.055 4.170 -0.000 0.000 0.262 61 I C 0.447 176.609 176.117 0.076 0.000 1.225 61 I CA 0.850 61.938 61.300 -0.352 0.000 1.472 61 I CB -0.364 37.384 38.000 -0.419 0.000 1.094 61 I HN 0.188 nan 8.210 nan 0.000 0.454 62 Y N 2.419 122.746 120.300 0.044 0.000 2.544 62 Y HA 0.100 4.650 4.550 -0.000 0.000 0.286 62 Y C 2.080 178.028 175.900 0.081 0.000 1.141 62 Y CA 0.085 58.232 58.100 0.079 0.000 1.299 62 Y CB -0.554 37.932 38.460 0.043 0.000 1.030 62 Y HN 0.275 nan 8.280 nan 0.000 0.543 63 S N 1.698 117.525 115.700 0.213 0.000 2.584 63 S HA 0.036 4.506 4.470 -0.000 0.000 0.270 63 S C -1.384 173.294 174.600 0.130 0.000 1.346 63 S CA -1.012 57.275 58.200 0.145 0.000 1.018 63 S CB 1.108 64.374 63.200 0.110 0.000 0.899 63 S HN 0.067 nan 8.310 nan 0.000 0.542 64 P HA -0.052 nan 4.420 nan 0.000 0.217 64 P C 0.973 178.300 177.300 0.045 0.000 1.151 64 P CA 1.065 64.198 63.100 0.055 0.000 0.828 64 P CB 0.033 31.756 31.700 0.040 0.000 0.788 65 E N -0.333 119.900 120.200 0.055 0.000 2.049 65 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 65 E C 1.866 178.492 176.600 0.044 0.000 1.007 65 E CA 1.288 57.712 56.400 0.040 0.000 0.809 65 E CB -1.248 28.477 29.700 0.042 0.000 0.749 65 E HN 0.211 nan 8.360 nan 0.000 0.450 66 F N 0.510 120.422 119.950 -0.064 0.000 2.146 66 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 66 F C 2.158 177.917 175.800 -0.069 0.000 1.096 66 F CA 1.653 59.589 58.000 -0.107 0.000 1.275 66 F CB -0.716 38.202 39.000 -0.136 0.000 1.008 66 F HN 0.070 nan 8.300 nan 0.000 0.480 67 G N 0.086 108.888 108.800 0.003 0.000 2.513 67 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 67 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 67 G C 1.863 176.676 174.900 -0.145 0.000 1.160 67 G CA 1.205 46.262 45.100 -0.071 0.000 0.767 67 G HN 0.628 nan 8.290 nan 0.000 0.571 68 A N 0.700 123.462 122.820 -0.098 0.000 1.849 68 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 68 A C 2.089 179.589 177.584 -0.141 0.000 1.202 68 A CA 2.357 54.344 52.037 -0.084 0.000 0.629 68 A CB -1.186 17.788 19.000 -0.043 0.000 0.834 68 A HN 0.582 nan 8.150 nan 0.000 0.447 69 H N 0.337 119.219 119.070 -0.315 0.000 2.255 69 H HA -0.197 4.359 4.556 -0.000 0.000 0.290 69 H C 2.400 177.463 175.328 -0.442 0.000 1.087 69 H CA 2.717 58.508 56.048 -0.428 0.000 1.213 69 H CB -0.697 28.661 29.762 -0.673 0.000 1.349 69 H HN 0.426 nan 8.280 nan 0.000 0.487 70 S N -0.887 114.339 115.700 -0.789 0.000 2.390 70 S HA -0.361 4.109 4.470 -0.000 0.000 0.234 70 S C 2.246 176.759 174.600 -0.144 0.000 1.063 70 S CA 2.206 60.115 58.200 -0.484 0.000 1.108 70 S CB -0.467 62.565 63.200 -0.281 0.000 0.975 70 S HN 0.594 nan 8.310 nan 0.000 0.442 71 Q N 0.821 120.554 119.800 -0.112 0.000 2.020 71 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 71 Q C 2.443 178.442 176.000 -0.003 0.000 0.982 71 Q CA 1.718 57.524 55.803 0.004 0.000 0.838 71 Q CB -0.412 28.319 28.738 -0.012 0.000 0.899 71 Q HN 0.590 nan 8.270 nan 0.000 0.423 72 R N -0.701 119.749 120.500 -0.083 0.000 2.119 72 R HA -0.170 4.170 4.340 -0.000 0.000 0.246 72 R C 2.188 178.454 176.300 -0.057 0.000 1.146 72 R CA 1.649 57.712 56.100 -0.061 0.000 0.962 72 R CB -0.760 29.494 30.300 -0.078 0.000 0.863 72 R HN 0.166 nan 8.270 nan 0.000 0.442 73 V N 1.521 121.350 119.914 -0.141 0.000 2.216 73 V HA -0.269 3.851 4.120 -0.000 0.000 0.243 73 V C 2.483 178.600 176.094 0.039 0.000 1.044 73 V CA 1.648 63.915 62.300 -0.055 0.000 0.995 73 V CB -0.632 31.181 31.823 -0.016 0.000 0.633 73 V HN 0.260 nan 8.190 nan 0.000 0.446 74 L N 0.370 121.660 121.223 0.111 0.000 2.064 74 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 74 L C 2.745 179.619 176.870 0.006 0.000 1.077 74 L CA 2.585 57.477 54.840 0.087 0.000 0.766 74 L CB -1.691 40.494 42.059 0.210 0.000 0.890 74 L HN 0.543 nan 8.230 nan 0.000 0.435 75 S N -0.119 115.633 115.700 0.087 0.000 2.359 75 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 75 S C 2.049 176.665 174.600 0.025 0.000 1.039 75 S CA 1.628 59.883 58.200 0.093 0.000 1.042 75 S CB -0.456 62.800 63.200 0.094 0.000 0.915 75 S HN 0.547 nan 8.310 nan 0.000 0.439 76 G N 1.579 110.383 108.800 0.007 0.000 2.469 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 76 G C 1.400 176.256 174.900 -0.072 0.000 1.150 76 G CA 1.196 46.289 45.100 -0.012 0.000 0.763 76 G HN 0.522 nan 8.290 nan 0.000 0.561 77 L N 0.988 122.141 121.223 -0.116 0.000 2.079 77 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 77 L C 2.229 178.882 176.870 -0.362 0.000 1.081 77 L CA 2.506 57.202 54.840 -0.239 0.000 0.752 77 L CB -0.568 41.332 42.059 -0.265 0.000 0.896 77 L HN 0.281 nan 8.230 nan 0.000 0.433 78 D N -0.355 119.898 120.400 -0.245 0.000 2.092 78 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 78 D C 2.183 178.427 176.300 -0.093 0.000 0.994 78 D CA 2.039 55.971 54.000 -0.113 0.000 0.828 78 D CB -0.026 40.876 40.800 0.170 0.000 0.963 78 D HN 0.502 nan 8.370 nan 0.000 0.450 79 I N 0.999 121.541 120.570 -0.047 0.000 2.069 79 I HA -0.355 3.815 4.170 -0.000 0.000 0.237 79 I C 2.825 178.899 176.117 -0.071 0.000 1.053 79 I CA 2.051 63.333 61.300 -0.031 0.000 1.311 79 I CB -1.153 36.844 38.000 -0.005 0.000 1.030 79 I HN 0.191 nan 8.210 nan 0.000 0.398 80 T N 0.548 115.043 114.554 -0.098 0.000 2.592 80 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 80 T C 1.811 176.420 174.700 -0.152 0.000 1.060 80 T CA 1.954 63.986 62.100 -0.113 0.000 1.167 80 T CB -1.121 67.671 68.868 -0.127 0.000 0.863 80 T HN 0.332 nan 8.240 nan 0.000 0.431 81 I N 2.533 122.958 120.570 -0.241 0.000 2.264 81 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 81 I C 2.825 178.842 176.117 -0.167 0.000 1.111 81 I CA 1.728 62.858 61.300 -0.283 0.000 1.382 81 I CB -0.643 37.057 38.000 -0.500 0.000 1.060 81 I HN 0.502 nan 8.210 nan 0.000 0.418 82 S N -0.194 115.445 115.700 -0.102 0.000 2.607 82 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 82 S C 1.424 175.998 174.600 -0.042 0.000 0.969 82 S CA 0.293 58.470 58.200 -0.039 0.000 0.927 82 S CB -0.167 63.038 63.200 0.009 0.000 0.772 82 S HN 0.451 nan 8.310 nan 0.000 0.533 83 M N -0.112 119.450 119.600 -0.064 0.000 2.306 83 M HA 0.331 4.811 4.480 -0.000 0.000 0.292 83 M C 0.426 176.688 176.300 -0.063 0.000 1.018 83 M CA -0.120 55.148 55.300 -0.052 0.000 1.007 83 M CB 0.230 32.803 32.600 -0.045 0.000 1.510 83 M HN 0.194 nan 8.290 nan 0.000 0.537 84 L N 1.646 122.817 121.223 -0.086 0.000 2.187 84 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 84 L C 2.302 179.130 176.870 -0.072 0.000 1.100 84 L CA 1.843 56.626 54.840 -0.094 0.000 0.765 84 L CB -0.878 41.102 42.059 -0.133 0.000 0.904 84 L HN 0.434 nan 8.230 nan 0.000 0.437 85 D N -1.846 118.519 120.400 -0.059 0.000 2.213 85 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 85 D C 0.789 177.068 176.300 -0.035 0.000 0.961 85 D CA 0.927 54.900 54.000 -0.044 0.000 0.853 85 D CB -0.459 40.320 40.800 -0.035 0.000 0.967 85 D HN 0.379 nan 8.370 nan 0.000 0.496 86 T N -0.279 114.255 114.554 -0.034 0.000 2.832 86 T HA 0.306 4.656 4.350 -0.000 0.000 0.313 86 T C -1.646 173.036 174.700 -0.030 0.000 1.035 86 T CA -1.668 60.416 62.100 -0.027 0.000 0.950 86 T CB 2.202 71.056 68.868 -0.022 0.000 0.984 86 T HN -0.166 nan 8.240 nan 0.000 0.486 87 P HA -0.169 nan 4.420 nan 0.000 0.215 87 P C 1.266 178.551 177.300 -0.025 0.000 1.157 87 P CA 1.357 64.440 63.100 -0.029 0.000 0.863 87 P CB 0.221 31.905 31.700 -0.027 0.000 0.787 88 D N -0.023 120.364 120.400 -0.021 0.000 2.149 88 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 88 D C 1.964 178.253 176.300 -0.019 0.000 0.990 88 D CA 1.298 55.286 54.000 -0.018 0.000 0.839 88 D CB -0.994 39.796 40.800 -0.016 0.000 0.948 88 D HN 0.249 nan 8.370 nan 0.000 0.460 89 M N -0.522 119.066 119.600 -0.020 0.000 2.193 89 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 89 M C 2.309 178.597 176.300 -0.019 0.000 1.071 89 M CA 0.503 55.791 55.300 -0.020 0.000 1.140 89 M CB -0.100 32.489 32.600 -0.020 0.000 1.369 89 M HN 0.016 nan 8.290 nan 0.000 0.423 90 L N 1.116 122.324 121.223 -0.025 0.000 1.976 90 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 90 L C 2.592 179.449 176.870 -0.022 0.000 1.071 90 L CA 2.283 57.105 54.840 -0.029 0.000 0.746 90 L CB -1.042 40.992 42.059 -0.042 0.000 0.890 90 L HN 0.214 nan 8.230 nan 0.000 0.432 91 A N -0.398 122.409 122.820 -0.022 0.000 1.927 91 A HA -0.242 4.077 4.320 -0.000 0.000 0.220 91 A C 2.426 180.006 177.584 -0.006 0.000 1.185 91 A CA 2.476 54.502 52.037 -0.018 0.000 0.639 91 A CB -1.311 17.678 19.000 -0.018 0.000 0.820 91 A HN 0.665 nan 8.150 nan 0.000 0.451 92 A N -1.228 121.589 122.820 -0.004 0.000 1.854 92 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 92 A C 2.162 179.766 177.584 0.034 0.000 1.192 92 A CA 2.027 54.068 52.037 0.006 0.000 0.611 92 A CB -0.596 18.398 19.000 -0.010 0.000 0.832 92 A HN 0.538 nan 8.150 nan 0.000 0.442 93 Q N 0.257 120.074 119.800 0.027 0.000 2.061 93 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 93 Q C 1.849 177.894 176.000 0.075 0.000 0.984 93 Q CA 2.024 57.865 55.803 0.064 0.000 0.846 93 Q CB -0.646 28.108 28.738 0.027 0.000 0.902 93 Q HN 0.638 nan 8.270 nan 0.000 0.421 94 L N -0.204 121.032 121.223 0.022 0.000 1.989 94 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 94 L C 2.468 179.345 176.870 0.011 0.000 1.071 94 L CA 1.259 56.098 54.840 -0.002 0.000 0.749 94 L CB -0.954 41.090 42.059 -0.025 0.000 0.890 94 L HN 0.365 nan 8.230 nan 0.000 0.431 95 A N -0.526 122.310 122.820 0.026 0.000 1.917 95 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 95 A C 2.126 179.756 177.584 0.076 0.000 1.182 95 A CA 2.240 54.297 52.037 0.034 0.000 0.633 95 A CB -0.940 18.080 19.000 0.034 0.000 0.819 95 A HN 0.576 nan 8.150 nan 0.000 0.448 96 H N -0.221 118.850 119.070 0.002 0.000 2.387 96 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 96 H C 1.688 177.039 175.328 0.039 0.000 1.090 96 H CA 1.936 57.995 56.048 0.018 0.000 1.332 96 H CB -0.290 29.480 29.762 0.013 0.000 1.386 96 H HN 0.385 nan 8.280 nan 0.000 0.516 97 L N -0.019 121.167 121.223 -0.062 0.000 2.109 97 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 97 L C 2.677 179.531 176.870 -0.026 0.000 1.086 97 L CA 1.446 56.229 54.840 -0.094 0.000 0.760 97 L CB -0.384 41.630 42.059 -0.076 0.000 0.910 97 L HN 0.259 nan 8.230 nan 0.000 0.437 98 K N 0.117 120.497 120.400 -0.033 0.000 2.074 98 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 98 K C 1.959 178.589 176.600 0.049 0.000 1.048 98 K CA 1.617 57.896 56.287 -0.013 0.000 0.926 98 K CB -0.015 32.465 32.500 -0.035 0.000 0.713 98 K HN 0.089 nan 8.250 nan 0.000 0.444 99 V N 1.558 121.487 119.914 0.025 0.000 2.295 99 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 99 V C 2.143 178.264 176.094 0.046 0.000 1.049 99 V CA 1.888 64.206 62.300 0.031 0.000 1.024 99 V CB -0.569 31.268 31.823 0.024 0.000 0.648 99 V HN 0.437 nan 8.190 nan 0.000 0.447 100 Q N -1.107 118.711 119.800 0.029 0.000 2.508 100 Q HA -0.199 4.141 4.340 -0.000 0.000 0.214 100 Q C 1.844 177.878 176.000 0.057 0.000 0.979 100 Q CA 1.369 57.191 55.803 0.032 0.000 0.911 100 Q CB -0.099 28.637 28.738 -0.003 0.000 0.969 100 Q HN 0.766 nan 8.270 nan 0.000 0.504 101 H N -1.427 117.663 119.070 0.032 0.000 2.373 101 H HA 0.026 4.582 4.556 -0.000 0.000 0.290 101 H C 1.879 177.253 175.328 0.077 0.000 0.989 101 H CA 0.457 56.563 56.048 0.096 0.000 1.250 101 H CB -0.380 29.500 29.762 0.197 0.000 1.477 101 H HN -0.016 nan 8.280 nan 0.000 0.551 102 V N 1.704 121.721 119.914 0.173 0.000 2.357 102 V HA -0.283 3.837 4.120 -0.000 0.000 0.257 102 V C 1.308 177.437 176.094 0.059 0.000 1.082 102 V CA 2.101 64.452 62.300 0.085 0.000 1.078 102 V CB -0.199 31.649 31.823 0.041 0.000 0.663 102 V HN 0.469 nan 8.190 nan 0.000 0.455 103 E N 0.429 120.658 120.200 0.048 0.000 2.533 103 E HA -0.072 4.278 4.350 -0.000 0.000 0.203 103 E C 0.680 177.293 176.600 0.022 0.000 1.101 103 E CA 0.487 56.903 56.400 0.026 0.000 0.894 103 E CB -0.274 29.435 29.700 0.014 0.000 0.843 103 E HN 0.706 nan 8.360 nan 0.000 0.552 104 R N 0.082 120.605 120.500 0.039 0.000 2.771 104 R HA 0.308 4.648 4.340 -0.000 0.000 0.274 104 R C -0.222 176.115 176.300 0.061 0.000 0.987 104 R CA -0.826 55.296 56.100 0.036 0.000 0.908 104 R CB 0.884 31.196 30.300 0.019 0.000 1.213 104 R HN -0.154 nan 8.270 nan 0.000 0.468 105 N N 2.415 121.146 118.700 0.053 0.000 2.394 105 N HA 0.035 4.775 4.740 -0.000 0.000 0.288 105 N C -0.908 174.676 175.510 0.122 0.000 1.272 105 N CA 0.593 53.679 53.050 0.061 0.000 1.004 105 N CB 0.227 38.741 38.487 0.045 0.000 1.393 105 N HN 0.332 nan 8.380 nan 0.000 0.488 106 L N 2.739 124.043 121.223 0.135 0.000 2.353 106 L HA 0.293 4.633 4.340 -0.000 0.000 0.270 106 L C 0.042 176.954 176.870 0.071 0.000 1.003 106 L CA -0.996 54.000 54.840 0.259 0.000 0.862 106 L CB 1.097 43.394 42.059 0.397 0.000 1.221 106 L HN -0.036 nan 8.230 nan 0.000 0.430 107 K N 5.084 125.330 120.400 -0.255 0.000 2.430 107 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 107 K C -1.255 175.209 176.600 -0.228 0.000 1.063 107 K CA -1.202 54.832 56.287 -0.423 0.000 1.071 107 K CB 0.236 32.236 32.500 -0.834 0.000 0.899 107 K HN 0.262 nan 8.250 nan 0.000 0.473 108 P HA -0.272 nan 4.420 nan 0.000 0.221 108 P C 0.205 177.517 177.300 0.020 0.000 1.141 108 P CA 1.377 64.416 63.100 -0.102 0.000 0.794 108 P CB 0.247 31.864 31.700 -0.138 0.000 0.764 109 E N -0.907 119.267 120.200 -0.043 0.000 2.274 109 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 109 E C 1.963 178.680 176.600 0.195 0.000 0.996 109 E CA 0.321 56.734 56.400 0.023 0.000 0.840 109 E CB -1.108 28.544 29.700 -0.081 0.000 0.772 109 E HN 0.258 nan 8.360 nan 0.000 0.491 110 F N 0.577 120.652 119.950 0.208 0.000 2.091 110 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 110 F C 1.919 177.897 175.800 0.296 0.000 1.103 110 F CA 0.585 58.715 58.000 0.215 0.000 1.228 110 F CB -0.181 38.952 39.000 0.221 0.000 0.984 110 F HN -0.021 nan 8.300 nan 0.000 0.477 111 F N 0.405 120.547 119.950 0.319 0.000 2.171 111 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 111 F C 2.114 178.070 175.800 0.260 0.000 1.090 111 F CA 1.079 59.229 58.000 0.250 0.000 1.293 111 F CB -1.110 37.960 39.000 0.117 0.000 1.013 111 F HN -0.083 nan 8.300 nan 0.000 0.486 112 D N 0.243 120.879 120.400 0.394 0.000 2.221 112 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 112 D C 2.371 178.839 176.300 0.279 0.000 0.982 112 D CA 1.087 55.250 54.000 0.273 0.000 0.857 112 D CB -0.276 40.636 40.800 0.187 0.000 0.934 112 D HN 0.261 nan 8.370 nan 0.000 0.475 113 I N -0.302 120.460 120.570 0.320 0.000 2.206 113 I HA -0.180 3.990 4.170 -0.000 0.000 0.239 113 I C 2.197 178.539 176.117 0.376 0.000 1.078 113 I CA 0.396 61.905 61.300 0.347 0.000 1.367 113 I CB -0.329 37.884 38.000 0.355 0.000 1.078 113 I HN -0.114 nan 8.210 nan 0.000 0.413 114 F N 1.846 121.909 119.950 0.188 0.000 2.063 114 F HA -0.342 4.185 4.527 -0.000 0.000 0.298 114 F C 2.305 178.159 175.800 0.090 0.000 1.109 114 F CA 1.992 60.030 58.000 0.063 0.000 1.212 114 F CB -0.359 38.620 39.000 -0.035 0.000 0.973 114 F HN -0.022 nan 8.300 nan 0.000 0.480 115 L N 1.151 122.560 121.223 0.310 0.000 2.012 115 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 115 L C 2.503 179.420 176.870 0.078 0.000 1.073 115 L CA 2.221 57.175 54.840 0.190 0.000 0.748 115 L CB -1.211 40.996 42.059 0.246 0.000 0.891 115 L HN 0.252 nan 8.230 nan 0.000 0.431 116 K N -1.289 119.183 120.400 0.120 0.000 2.034 116 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 116 K C 2.106 178.654 176.600 -0.087 0.000 1.051 116 K CA 2.411 58.720 56.287 0.037 0.000 0.931 116 K CB -0.300 32.209 32.500 0.014 0.000 0.715 116 K HN 0.540 nan 8.250 nan 0.000 0.446 117 H N 0.010 119.031 119.070 -0.082 0.000 2.333 117 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 117 H C 1.777 176.967 175.328 -0.229 0.000 1.075 117 H CA 1.380 57.344 56.048 -0.138 0.000 1.348 117 H CB -0.237 29.396 29.762 -0.215 0.000 1.393 117 H HN 0.125 nan 8.280 nan 0.000 0.509 118 L N 0.597 121.651 121.223 -0.282 0.000 2.089 118 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 118 L C 1.740 178.490 176.870 -0.200 0.000 1.079 118 L CA 1.589 56.248 54.840 -0.303 0.000 0.758 118 L CB -0.614 41.228 42.059 -0.361 0.000 0.891 118 L HN 0.296 nan 8.230 nan 0.000 0.433 119 L N -1.900 119.247 121.223 -0.128 0.000 2.072 119 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 119 L C 2.573 179.342 176.870 -0.169 0.000 1.079 119 L CA 1.213 55.987 54.840 -0.109 0.000 0.752 119 L CB -0.813 41.249 42.059 0.006 0.000 0.906 119 L HN 0.397 nan 8.230 nan 0.000 0.436 120 H N 0.094 119.059 119.070 -0.175 0.000 2.319 120 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 120 H C 2.084 177.253 175.328 -0.264 0.000 1.092 120 H CA 2.155 58.099 56.048 -0.175 0.000 1.302 120 H CB -0.193 29.459 29.762 -0.185 0.000 1.373 120 H HN -0.028 nan 8.280 nan 0.000 0.497 121 V N 0.701 120.405 119.914 -0.349 0.000 2.261 121 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 121 V C 2.798 178.587 176.094 -0.509 0.000 1.047 121 V CA 1.964 63.976 62.300 -0.480 0.000 1.015 121 V CB -0.758 30.728 31.823 -0.561 0.000 0.642 121 V HN 0.415 nan 8.190 nan 0.000 0.446 122 L N 0.427 121.335 121.223 -0.524 0.000 2.129 122 L HA -0.158 4.181 4.340 -0.000 0.000 0.212 122 L C 2.622 178.904 176.870 -0.981 0.000 1.087 122 L CA 1.655 56.088 54.840 -0.678 0.000 0.757 122 L CB -1.269 40.189 42.059 -1.002 0.000 0.896 122 L HN 0.511 nan 8.230 nan 0.000 0.434 123 G N -0.100 108.068 108.800 -1.053 0.000 2.446 123 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 123 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 123 G C 1.124 175.771 174.900 -0.421 0.000 1.168 123 G CA 1.064 45.716 45.100 -0.746 0.000 0.771 123 G HN 0.301 nan 8.290 nan 0.000 0.551 124 D N 0.186 120.337 120.400 -0.416 0.000 2.078 124 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 124 D C 2.731 178.907 176.300 -0.206 0.000 0.990 124 D CA 0.552 54.379 54.000 -0.289 0.000 0.827 124 D CB -0.223 40.388 40.800 -0.314 0.000 0.975 124 D HN 0.011 nan 8.370 nan 0.000 0.451 125 R N 0.271 120.642 120.500 -0.216 0.000 2.094 125 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 125 R C 2.523 178.787 176.300 -0.061 0.000 1.137 125 R CA 0.801 56.836 56.100 -0.108 0.000 0.943 125 R CB -0.970 29.302 30.300 -0.047 0.000 0.850 125 R HN 0.317 nan 8.270 nan 0.000 0.433 126 L N -0.891 120.275 121.223 -0.095 0.000 2.270 126 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 126 L C 1.513 178.428 176.870 0.076 0.000 1.104 126 L CA 0.666 55.530 54.840 0.040 0.000 0.804 126 L CB -0.451 41.674 42.059 0.110 0.000 0.937 126 L HN 0.444 nan 8.230 nan 0.000 0.450 127 G N 0.495 109.285 108.800 -0.017 0.000 2.488 127 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.237 127 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.237 127 G C 0.666 175.565 174.900 -0.002 0.000 1.209 127 G CA 0.297 45.377 45.100 -0.032 0.000 0.929 127 G HN 0.213 nan 8.290 nan 0.000 0.578 128 T N -2.039 112.441 114.554 -0.124 0.000 3.067 128 T HA 0.051 4.401 4.350 -0.000 0.000 0.261 128 T C 1.829 176.518 174.700 -0.018 0.000 1.110 128 T CA 1.876 63.924 62.100 -0.087 0.000 1.113 128 T CB -0.358 68.411 68.868 -0.165 0.000 0.917 128 T HN 0.646 nan 8.240 nan 0.000 0.499 129 H N 0.188 119.347 119.070 0.149 0.000 2.457 129 H HA 0.130 4.686 4.556 -0.000 0.000 0.294 129 H C 0.624 176.092 175.328 0.234 0.000 1.064 129 H CA 0.062 56.205 56.048 0.158 0.000 1.330 129 H CB -0.763 29.084 29.762 0.141 0.000 1.395 129 H HN 0.458 nan 8.280 nan 0.000 0.541 130 F N 3.849 123.915 119.950 0.192 0.000 2.473 130 F HA -0.123 4.404 4.527 -0.000 0.000 0.405 130 F C 0.517 176.461 175.800 0.239 0.000 0.988 130 F CA -0.629 57.478 58.000 0.179 0.000 1.096 130 F CB 0.056 39.099 39.000 0.072 0.000 0.944 130 F HN -0.092 nan 8.300 nan 0.000 0.530 131 D N 6.995 127.376 120.400 -0.033 0.000 2.551 131 D HA -0.046 4.594 4.640 -0.000 0.000 0.223 131 D C 1.193 177.318 176.300 -0.291 0.000 1.144 131 D CA -0.064 53.895 54.000 -0.068 0.000 1.025 131 D CB -0.595 40.258 40.800 0.089 0.000 1.085 131 D HN 0.529 nan 8.370 nan 0.000 0.506 132 F N 2.660 122.200 119.950 -0.684 0.000 2.043 132 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 132 F C 2.130 177.852 175.800 -0.130 0.000 1.118 132 F CA 2.389 60.055 58.000 -0.556 0.000 1.202 132 F CB -0.506 38.343 39.000 -0.253 0.000 0.965 132 F HN 0.354 nan 8.300 nan 0.000 0.482 133 G N -0.325 108.642 108.800 0.278 0.000 2.631 133 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.219 133 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.219 133 G C 1.846 176.820 174.900 0.123 0.000 1.214 133 G CA 1.719 46.955 45.100 0.227 0.000 0.785 133 G HN 0.724 nan 8.290 nan 0.000 0.596 134 A N -0.029 122.823 122.820 0.054 0.000 1.903 134 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 134 A C 2.222 179.766 177.584 -0.067 0.000 1.191 134 A CA 1.946 53.967 52.037 -0.026 0.000 0.638 134 A CB -0.828 18.129 19.000 -0.070 0.000 0.823 134 A HN 0.556 nan 8.150 nan 0.000 0.451 135 W N -1.411 119.810 121.300 -0.131 0.000 2.353 135 W HA -0.114 4.546 4.660 -0.000 0.000 0.319 135 W C 2.411 178.876 176.519 -0.089 0.000 1.207 135 W CA 1.717 59.001 57.345 -0.102 0.000 1.291 135 W CB -0.956 28.445 29.460 -0.098 0.000 1.159 135 W HN 0.616 nan 8.180 nan 0.000 0.478 136 H N 0.394 119.444 119.070 -0.033 0.000 2.289 136 H HA -0.204 4.352 4.556 -0.000 0.000 0.294 136 H C 1.735 177.063 175.328 0.001 0.000 1.095 136 H CA 2.536 58.540 56.048 -0.073 0.000 1.256 136 H CB -0.559 29.137 29.762 -0.109 0.000 1.359 136 H HN -0.078 nan 8.280 nan 0.000 0.487 137 D N -1.100 119.330 120.400 0.051 0.000 2.149 137 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 137 D C 2.440 178.696 176.300 -0.073 0.000 0.990 137 D CA 1.278 55.265 54.000 -0.022 0.000 0.839 137 D CB -0.703 40.104 40.800 0.012 0.000 0.948 137 D HN 0.375 nan 8.370 nan 0.000 0.460 138 c N -0.547 118.002 118.600 -0.084 0.000 2.522 138 c HA 0.040 4.610 4.570 -0.000 0.000 0.280 138 c C 2.765 176.787 174.090 -0.114 0.000 1.303 138 c CA 0.059 56.310 56.329 -0.130 0.000 1.709 138 c CB -0.629 41.747 42.510 -0.224 0.000 2.071 138 c HN 0.115 nan 8.230 nan 0.000 0.492 139 V N 0.821 120.701 119.914 -0.057 0.000 2.515 139 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 139 V C 2.286 178.372 176.094 -0.012 0.000 1.058 139 V CA 2.212 64.512 62.300 -0.000 0.000 1.064 139 V CB -0.699 31.222 31.823 0.163 0.000 0.675 139 V HN 0.568 nan 8.190 nan 0.000 0.461 140 D N 0.001 120.361 120.400 -0.066 0.000 2.103 140 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 140 D C 2.224 178.487 176.300 -0.062 0.000 0.997 140 D CA 2.041 55.983 54.000 -0.097 0.000 0.833 140 D CB -0.108 40.560 40.800 -0.221 0.000 0.961 140 D HN 0.554 nan 8.370 nan 0.000 0.447 141 Q N 0.010 119.765 119.800 -0.075 0.000 2.268 141 Q HA -0.181 4.159 4.340 -0.000 0.000 0.210 141 Q C 2.330 178.295 176.000 -0.058 0.000 0.988 141 Q CA 1.152 56.916 55.803 -0.065 0.000 0.883 141 Q CB -0.086 28.610 28.738 -0.070 0.000 0.911 141 Q HN 0.433 nan 8.270 nan 0.000 0.430 142 I N -0.346 120.191 120.570 -0.054 0.000 2.584 142 I HA -0.185 3.985 4.170 -0.000 0.000 0.255 142 I C 2.045 178.149 176.117 -0.023 0.000 1.145 142 I CA 0.405 61.674 61.300 -0.050 0.000 1.462 142 I CB -0.079 37.882 38.000 -0.065 0.000 1.102 142 I HN 0.228 nan 8.210 nan 0.000 0.433 143 I N 0.929 121.508 120.570 0.015 0.000 2.193 143 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 143 I C 2.045 178.149 176.117 -0.022 0.000 1.084 143 I CA 1.343 62.687 61.300 0.074 0.000 1.365 143 I CB -0.486 37.606 38.000 0.154 0.000 1.064 143 I HN 0.222 nan 8.210 nan 0.000 0.410 144 D N 1.140 121.512 120.400 -0.047 0.000 2.190 144 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 144 D C 2.015 178.252 176.300 -0.104 0.000 0.992 144 D CA 1.608 55.556 54.000 -0.088 0.000 0.854 144 D CB -0.494 40.266 40.800 -0.067 0.000 0.936 144 D HN 0.451 nan 8.370 nan 0.000 0.462 145 G N -0.135 108.617 108.800 -0.080 0.000 2.776 145 G HA2 0.002 3.962 3.960 -0.000 0.000 0.209 145 G HA3 0.002 3.962 3.960 -0.000 0.000 0.209 145 G C 1.518 176.361 174.900 -0.096 0.000 1.145 145 G CA 0.086 45.141 45.100 -0.076 0.000 0.791 145 G HN 0.306 nan 8.290 nan 0.000 0.530 146 I N -1.628 118.858 120.570 -0.139 0.000 4.530 146 I HA 0.204 4.374 4.170 -0.000 0.000 0.318 146 I C 1.319 177.181 176.117 -0.425 0.000 1.257 146 I CA -0.424 60.765 61.300 -0.186 0.000 1.301 146 I CB 0.173 38.120 38.000 -0.088 0.000 1.297 146 I HN -0.075 nan 8.210 nan 0.000 0.451 147 K N 0.000 120.031 120.400 -0.615 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 55.727 56.287 -0.933 0.000 0.838 147 K CB 0.000 32.199 32.500 -0.502 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543