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 1rxd_1_B DATA FIRST_RESID 8 DATA SEQUENCE PVEVTYKNXR FLITHNPTNA TLNKFIEELK KYGVTTIVRV cEATYDTTLV DATA SEQUENCE EKEGIHVLDW PFDDGAPPSN QIVDDWLSLV KIKFREEPGC CIAVHcVAGL DATA SEQUENCE GRAPVLVALA LIEGGXKYED AVQFIRQKRR GAFNSKQLLY LEKYRPKXRL DATA SEQUENCE RF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.318 177.300 0.030 0.000 1.155 8 P CA 0.000 63.159 63.100 0.098 0.000 0.800 8 P CB 0.000 31.716 31.700 0.028 0.000 0.726 9 V N 1.821 121.739 119.914 0.006 0.000 2.439 9 V HA 0.467 4.587 4.120 0.001 0.000 0.282 9 V C 0.484 176.573 176.094 -0.008 0.000 1.039 9 V CA -0.175 62.125 62.300 -0.001 0.000 0.913 9 V CB 1.778 33.596 31.823 -0.008 0.000 0.983 9 V HN 0.708 nan 8.190 nan 0.000 0.460 10 E N 3.417 123.621 120.200 0.005 0.000 2.187 10 E HA 0.669 5.019 4.350 0.001 0.000 0.268 10 E C -1.744 174.907 176.600 0.085 0.000 0.896 10 E CA -0.501 55.919 56.400 0.033 0.000 0.766 10 E CB 2.277 31.988 29.700 0.018 0.000 1.142 10 E HN 0.509 nan 8.360 nan 0.000 0.408 11 V N 4.111 124.133 119.914 0.180 0.000 2.577 11 V HA 0.641 4.762 4.120 0.001 0.000 0.303 11 V C -0.979 175.315 176.094 0.333 0.000 1.042 11 V CA -0.008 62.441 62.300 0.247 0.000 0.872 11 V CB 1.918 33.937 31.823 0.326 0.000 0.998 11 V HN 0.849 nan 8.190 nan 0.000 0.423 12 T N 3.597 118.345 114.554 0.323 0.000 2.893 12 T HA 0.738 5.089 4.350 0.001 0.000 0.291 12 T C -1.238 173.704 174.700 0.403 0.000 1.028 12 T CA -0.612 61.637 62.100 0.250 0.000 0.995 12 T CB 1.681 70.618 68.868 0.116 0.000 1.051 12 T HN 0.978 nan 8.240 nan 0.000 0.470 13 Y N 2.179 122.501 120.300 0.036 0.000 2.390 13 Y HA 0.371 4.922 4.550 0.002 0.000 0.324 13 Y C -0.050 175.747 175.900 -0.171 0.000 1.151 13 Y CA -1.039 57.020 58.100 -0.069 0.000 1.053 13 Y CB 0.922 39.289 38.460 -0.155 0.000 1.277 13 Y HN 1.017 nan 8.280 nan 0.000 0.432 14 K N 0.895 120.983 120.400 -0.520 0.000 1.882 14 K HA -0.286 4.035 4.320 0.001 0.000 0.199 14 K C -0.482 175.981 176.600 -0.228 0.000 1.562 14 K CA 1.523 57.529 56.287 -0.469 0.000 0.515 14 K CB -1.460 30.610 32.500 -0.718 0.000 0.682 14 K HN 0.954 nan 8.250 nan 0.000 0.843 18 F N 3.836 123.906 119.950 0.199 0.000 2.546 18 F HA 0.587 5.114 4.527 0.001 0.000 0.320 18 F C -0.551 175.319 175.800 0.116 0.000 1.076 18 F CA -1.124 57.019 58.000 0.239 0.000 0.928 18 F CB 1.919 41.101 39.000 0.303 0.000 1.189 18 F HN 0.271 nan 8.300 nan 0.000 0.465 19 L N 3.990 125.376 121.223 0.271 0.000 2.342 19 L HA 0.564 4.904 4.340 0.001 0.000 0.276 19 L C -0.975 175.954 176.870 0.099 0.000 0.997 19 L CA -0.305 54.566 54.840 0.052 0.000 0.838 19 L CB 0.790 42.771 42.059 -0.130 0.000 1.224 19 L HN 0.452 nan 8.230 nan 0.000 0.416 20 I N 4.562 125.170 120.570 0.063 0.000 2.301 20 I HA 0.282 4.453 4.170 0.001 0.000 0.292 20 I C 0.560 176.684 176.117 0.012 0.000 1.046 20 I CA 0.002 61.324 61.300 0.037 0.000 1.282 20 I CB 1.189 39.179 38.000 -0.017 0.000 1.409 20 I HN 0.601 nan 8.210 nan 0.000 0.484 21 T N 4.301 118.901 114.554 0.076 0.000 2.844 21 T HA 0.478 4.829 4.350 0.001 0.000 0.274 21 T C -0.387 174.324 174.700 0.019 0.000 0.991 21 T CA -0.391 61.788 62.100 0.131 0.000 0.983 21 T CB 0.900 69.942 68.868 0.291 0.000 1.310 21 T HN 0.499 nan 8.240 nan 0.000 0.596 22 H N 0.674 119.773 119.070 0.050 0.000 2.544 22 H HA 0.474 5.030 4.556 -0.000 0.000 0.342 22 H C -0.087 175.053 175.328 -0.312 0.000 1.185 22 H CA -0.566 55.438 56.048 -0.073 0.000 1.264 22 H CB 0.548 30.268 29.762 -0.069 0.000 1.607 22 H HN 0.506 nan 8.280 nan 0.000 0.550 23 N N 2.769 121.304 118.700 -0.275 0.000 2.452 23 N HA 0.086 4.826 4.740 0.001 0.000 0.266 23 N C -2.373 172.822 175.510 -0.524 0.000 1.175 23 N CA -1.172 51.526 53.050 -0.587 0.000 0.945 23 N CB 0.452 38.797 38.487 -0.237 0.000 1.063 23 N HN 0.348 nan 8.380 nan 0.000 0.472 24 P HA 0.245 nan 4.420 nan 0.000 0.279 24 P C -0.871 176.107 177.300 -0.536 0.000 1.282 24 P CA -0.391 62.199 63.100 -0.849 0.000 0.788 24 P CB 0.594 31.341 31.700 -1.588 0.000 1.139 25 T N -4.105 110.220 114.554 -0.382 0.000 2.908 25 T HA 0.307 4.657 4.350 0.001 0.000 0.290 25 T C 1.001 175.595 174.700 -0.176 0.000 1.034 25 T CA -0.791 61.187 62.100 -0.205 0.000 1.010 25 T CB 0.614 69.407 68.868 -0.124 0.000 1.068 25 T HN 0.297 nan 8.240 nan 0.000 0.481 26 N N 0.290 118.947 118.700 -0.071 0.000 2.247 26 N HA -0.196 4.544 4.740 0.001 0.000 0.189 26 N C 1.936 177.422 175.510 -0.040 0.000 1.009 26 N CA 1.159 54.193 53.050 -0.027 0.000 0.872 26 N CB -0.131 38.367 38.487 0.018 0.000 0.980 26 N HN 0.759 nan 8.380 nan 0.000 0.436 27 A N 0.511 123.300 122.820 -0.052 0.000 1.831 27 A HA -0.084 4.236 4.320 0.001 0.000 0.213 27 A C 2.090 179.647 177.584 -0.044 0.000 1.223 27 A CA 1.652 53.666 52.037 -0.039 0.000 0.604 27 A CB -1.125 17.854 19.000 -0.036 0.000 0.878 27 A HN 0.397 nan 8.150 nan 0.000 0.450 28 T N -1.671 112.843 114.554 -0.067 0.000 3.400 28 T HA 0.093 4.443 4.350 0.001 0.000 0.254 28 T C 1.196 175.869 174.700 -0.046 0.000 1.153 28 T CA 0.808 62.877 62.100 -0.051 0.000 1.012 28 T CB -0.353 68.476 68.868 -0.064 0.000 0.994 28 T HN 0.133 nan 8.240 nan 0.000 0.555 29 L N 1.139 122.320 121.223 -0.070 0.000 2.217 29 L HA 0.144 4.485 4.340 0.001 0.000 0.211 29 L C 2.046 178.957 176.870 0.068 0.000 1.107 29 L CA 1.291 56.098 54.840 -0.054 0.000 0.783 29 L CB -0.686 41.319 42.059 -0.090 0.000 0.919 29 L HN 0.267 nan 8.230 nan 0.000 0.442 30 N N -0.197 118.531 118.700 0.046 0.000 2.135 30 N HA -0.135 4.605 4.740 0.001 0.000 0.186 30 N C 1.668 177.215 175.510 0.061 0.000 1.027 30 N CA 1.200 54.281 53.050 0.051 0.000 0.849 30 N CB -0.053 38.451 38.487 0.029 0.000 1.002 30 N HN 0.417 nan 8.380 nan 0.000 0.425 31 K N 0.154 120.592 120.400 0.062 0.000 2.148 31 K HA -0.079 4.242 4.320 0.001 0.000 0.204 31 K C 1.865 178.521 176.600 0.093 0.000 1.050 31 K CA 0.615 56.937 56.287 0.059 0.000 0.942 31 K CB -0.225 32.304 32.500 0.049 0.000 0.724 31 K HN 0.053 nan 8.250 nan 0.000 0.446 32 F N 2.048 121.975 119.950 -0.037 0.000 2.069 32 F HA -0.170 4.357 4.527 0.000 0.000 0.298 32 F C 1.877 177.676 175.800 -0.001 0.000 1.113 32 F CA 1.350 59.328 58.000 -0.037 0.000 1.214 32 F CB -0.180 38.753 39.000 -0.112 0.000 0.978 32 F HN -0.127 nan 8.300 nan 0.000 0.474 33 I N 0.082 120.683 120.570 0.052 0.000 2.361 33 I HA -0.266 3.904 4.170 0.001 0.000 0.251 33 I C 2.448 178.535 176.117 -0.050 0.000 1.133 33 I CA 1.648 62.935 61.300 -0.022 0.000 1.413 33 I CB -0.610 37.429 38.000 0.064 0.000 1.073 33 I HN 0.309 nan 8.210 nan 0.000 0.424 34 E N 1.120 121.307 120.200 -0.021 0.000 2.031 34 E HA -0.244 4.107 4.350 0.001 0.000 0.193 34 E C 2.057 178.632 176.600 -0.041 0.000 0.994 34 E CA 1.187 57.574 56.400 -0.022 0.000 0.800 34 E CB 0.125 29.821 29.700 -0.007 0.000 0.752 34 E HN 0.327 nan 8.360 nan 0.000 0.447 35 E N 0.777 120.948 120.200 -0.047 0.000 2.051 35 E HA -0.177 4.174 4.350 0.001 0.000 0.192 35 E C 2.372 179.001 176.600 0.050 0.000 0.991 35 E CA 0.789 57.184 56.400 -0.009 0.000 0.799 35 E CB -0.348 29.377 29.700 0.042 0.000 0.748 35 E HN 0.387 nan 8.360 nan 0.000 0.449 36 L N 0.797 121.965 121.223 -0.091 0.000 2.013 36 L HA -0.247 4.094 4.340 0.001 0.000 0.212 36 L C 2.535 179.425 176.870 0.033 0.000 1.073 36 L CA 1.518 56.321 54.840 -0.061 0.000 0.753 36 L CB -0.452 41.462 42.059 -0.242 0.000 0.890 36 L HN 0.096 nan 8.230 nan 0.000 0.432 37 K N 0.098 120.492 120.400 -0.010 0.000 2.103 37 K HA -0.199 4.122 4.320 0.001 0.000 0.207 37 K C 2.103 178.700 176.600 -0.004 0.000 1.048 37 K CA 1.343 57.631 56.287 0.001 0.000 0.930 37 K CB -0.085 32.409 32.500 -0.009 0.000 0.716 37 K HN 0.303 nan 8.250 nan 0.000 0.444 38 K N -0.361 120.014 120.400 -0.041 0.000 2.211 38 K HA -0.113 4.207 4.320 0.001 0.000 0.203 38 K C 1.418 177.929 176.600 -0.147 0.000 1.050 38 K CA 1.051 57.265 56.287 -0.121 0.000 0.945 38 K CB 0.025 32.397 32.500 -0.212 0.000 0.732 38 K HN 0.160 nan 8.250 nan 0.000 0.451 39 Y N 0.047 120.333 120.300 -0.023 0.000 2.490 39 Y HA 0.095 4.646 4.550 0.000 0.000 0.281 39 Y C 1.374 177.278 175.900 0.008 0.000 1.174 39 Y CA 0.493 58.590 58.100 -0.004 0.000 1.295 39 Y CB 0.509 38.965 38.460 -0.005 0.000 1.062 39 Y HN 0.221 nan 8.280 nan 0.000 0.522 40 G N 0.709 109.582 108.800 0.122 0.000 2.160 40 G HA2 -0.278 3.682 3.960 0.001 0.000 0.251 40 G HA3 -0.278 3.682 3.960 0.001 0.000 0.251 40 G C 0.156 175.108 174.900 0.087 0.000 1.008 40 G CA 0.247 45.398 45.100 0.085 0.000 0.724 40 G HN 0.469 nan 8.290 nan 0.000 0.514 41 V N -0.855 119.115 119.914 0.094 0.000 2.555 41 V HA 0.769 4.890 4.120 0.001 0.000 0.286 41 V C 1.036 177.156 176.094 0.042 0.000 1.044 41 V CA 1.055 63.396 62.300 0.068 0.000 1.026 41 V CB 1.251 33.108 31.823 0.057 0.000 0.981 41 V HN 0.993 nan 8.190 nan 0.000 0.480 42 T N 0.566 115.137 114.554 0.029 0.000 3.043 42 T HA 0.348 4.698 4.350 0.001 0.000 0.272 42 T C 0.497 175.220 174.700 0.037 0.000 0.990 42 T CA 0.324 62.440 62.100 0.025 0.000 0.897 42 T CB -0.088 68.782 68.868 0.004 0.000 1.111 42 T HN 0.833 nan 8.240 nan 0.000 0.529 43 T N 1.789 116.363 114.554 0.033 0.000 3.041 43 T HA 0.625 4.976 4.350 0.001 0.000 0.321 43 T C -1.282 173.441 174.700 0.039 0.000 1.184 43 T CA -0.594 61.525 62.100 0.031 0.000 1.050 43 T CB 1.914 70.782 68.868 0.000 0.000 1.159 43 T HN 0.229 nan 8.240 nan 0.000 0.469 44 I N 2.227 122.798 120.570 0.001 0.000 2.466 44 I HA 0.517 4.687 4.170 0.001 0.000 0.289 44 I C -0.714 175.327 176.117 -0.128 0.000 1.026 44 I CA -1.135 60.177 61.300 0.020 0.000 1.078 44 I CB 2.069 40.142 38.000 0.120 0.000 1.249 44 I HN 0.284 nan 8.210 nan 0.000 0.429 45 V N 6.774 126.612 119.914 -0.127 0.000 2.370 45 V HA 0.436 4.556 4.120 0.001 0.000 0.283 45 V C 0.085 175.982 176.094 -0.329 0.000 1.023 45 V CA -0.656 61.482 62.300 -0.271 0.000 0.857 45 V CB 1.498 33.239 31.823 -0.138 0.000 0.985 45 V HN 0.635 nan 8.190 nan 0.000 0.443 46 R N 3.320 123.593 120.500 -0.379 0.000 2.215 46 R HA 0.366 4.706 4.340 0.001 0.000 0.336 46 R C 0.503 176.648 176.300 -0.258 0.000 0.996 46 R CA -0.351 55.490 56.100 -0.431 0.000 0.847 46 R CB 1.652 31.724 30.300 -0.379 0.000 1.127 46 R HN 0.710 nan 8.270 nan 0.000 0.465 47 V N -1.510 118.235 119.914 -0.281 0.000 3.621 47 V HA 0.196 4.317 4.120 0.001 0.000 0.285 47 V C 0.587 176.417 176.094 -0.442 0.000 1.346 47 V CA 0.071 62.158 62.300 -0.354 0.000 1.104 47 V CB -0.303 31.198 31.823 -0.536 0.000 0.913 47 V HN 0.599 nan 8.190 nan 0.000 0.432 48 c N -0.679 117.758 118.600 -0.272 0.000 3.704 48 c HA 0.469 5.040 4.570 0.001 0.000 0.338 48 c C 0.445 174.465 174.090 -0.118 0.000 3.585 48 c CA -0.663 55.545 56.329 -0.202 0.000 1.633 48 c CB 1.346 43.763 42.510 -0.156 0.000 4.025 48 c HN 0.568 nan 8.230 nan 0.000 0.531 49 E N 0.834 120.989 120.200 -0.076 0.000 2.414 49 E HA 0.360 4.710 4.350 0.001 0.000 0.263 49 E C -0.448 176.118 176.600 -0.056 0.000 1.000 49 E CA -0.021 56.345 56.400 -0.056 0.000 0.914 49 E CB 0.597 30.275 29.700 -0.037 0.000 0.948 49 E HN 0.680 nan 8.360 nan 0.000 0.444 50 A N 3.632 126.400 122.820 -0.086 0.000 2.343 50 A HA 0.174 4.494 4.320 0.001 0.000 0.305 50 A C 0.664 178.176 177.584 -0.120 0.000 1.308 50 A CA -0.196 51.751 52.037 -0.151 0.000 0.949 50 A CB 0.116 19.010 19.000 -0.177 0.000 1.148 50 A HN 0.723 nan 8.150 nan 0.000 0.545 51 T N -0.780 113.724 114.554 -0.082 0.000 3.054 51 T HA 0.368 4.719 4.350 0.001 0.000 0.255 51 T C 0.024 174.769 174.700 0.073 0.000 1.035 51 T CA 0.363 62.466 62.100 0.006 0.000 0.941 51 T CB -0.682 68.219 68.868 0.054 0.000 1.026 51 T HN 0.844 nan 8.240 nan 0.000 0.533 52 Y N -1.038 119.242 120.300 -0.032 0.000 2.562 52 Y HA 0.753 5.304 4.550 0.001 0.000 0.345 52 Y C -1.001 174.890 175.900 -0.016 0.000 1.045 52 Y CA -2.273 55.806 58.100 -0.036 0.000 1.028 52 Y CB 0.714 39.133 38.460 -0.067 0.000 1.297 52 Y HN -0.077 nan 8.280 nan 0.000 0.463 53 D N 0.952 121.443 120.400 0.150 0.000 2.389 53 D HA 0.191 4.832 4.640 0.001 0.000 0.247 53 D C 0.830 177.230 176.300 0.166 0.000 1.128 53 D CA 0.416 54.465 54.000 0.081 0.000 0.884 53 D CB 1.436 42.281 40.800 0.075 0.000 1.194 53 D HN 0.784 nan 8.370 nan 0.000 0.441 54 T N -0.937 113.659 114.554 0.071 0.000 3.092 54 T HA 0.016 4.367 4.350 0.001 0.000 0.258 54 T C 1.632 176.391 174.700 0.099 0.000 1.031 54 T CA 0.419 62.589 62.100 0.116 0.000 0.925 54 T CB -0.406 68.476 68.868 0.023 0.000 1.036 54 T HN 0.449 nan 8.240 nan 0.000 0.544 55 T N 0.936 115.537 114.554 0.079 0.000 2.720 55 T HA -0.084 4.266 4.350 0.001 0.000 0.268 55 T C 1.720 176.464 174.700 0.074 0.000 1.037 55 T CA 0.920 63.059 62.100 0.065 0.000 1.144 55 T CB -0.654 68.244 68.868 0.051 0.000 0.864 55 T HN 0.239 nan 8.240 nan 0.000 0.444 56 L N 1.011 122.285 121.223 0.085 0.000 2.056 56 L HA 0.137 4.477 4.340 0.001 0.000 0.207 56 L C 2.747 179.673 176.870 0.094 0.000 1.078 56 L CA 1.156 56.044 54.840 0.080 0.000 0.749 56 L CB -0.671 41.434 42.059 0.077 0.000 0.901 56 L HN 0.188 nan 8.230 nan 0.000 0.433 57 V N -0.327 119.664 119.914 0.129 0.000 2.295 57 V HA -0.249 3.872 4.120 0.001 0.000 0.246 57 V C 2.563 178.725 176.094 0.113 0.000 1.049 57 V CA 1.764 64.150 62.300 0.144 0.000 1.024 57 V CB -0.637 31.318 31.823 0.221 0.000 0.648 57 V HN 0.449 nan 8.190 nan 0.000 0.447 58 E N -0.047 120.217 120.200 0.108 0.000 2.153 58 E HA -0.194 4.157 4.350 0.001 0.000 0.194 58 E C 2.251 178.898 176.600 0.079 0.000 0.988 58 E CA 0.825 57.287 56.400 0.103 0.000 0.811 58 E CB -0.233 29.529 29.700 0.103 0.000 0.746 58 E HN 0.474 nan 8.360 nan 0.000 0.466 59 K N 0.819 121.260 120.400 0.068 0.000 2.148 59 K HA -0.084 4.236 4.320 0.001 0.000 0.204 59 K C 1.602 178.229 176.600 0.046 0.000 1.050 59 K CA 0.635 56.953 56.287 0.051 0.000 0.942 59 K CB 0.014 32.541 32.500 0.046 0.000 0.724 59 K HN 0.120 nan 8.250 nan 0.000 0.446 60 E N -0.118 120.114 120.200 0.053 0.000 2.512 60 E HA 0.013 4.363 4.350 0.001 0.000 0.195 60 E C 0.733 177.358 176.600 0.041 0.000 1.083 60 E CA 0.412 56.838 56.400 0.043 0.000 0.873 60 E CB 0.057 29.785 29.700 0.046 0.000 0.897 60 E HN 0.468 nan 8.360 nan 0.000 0.514 61 G N 1.487 110.316 108.800 0.048 0.000 2.136 61 G HA2 -0.214 3.747 3.960 0.001 0.000 0.242 61 G HA3 -0.214 3.747 3.960 0.001 0.000 0.242 61 G C 0.122 175.057 174.900 0.058 0.000 0.989 61 G CA -0.155 44.972 45.100 0.044 0.000 0.682 61 G HN 0.167 nan 8.290 nan 0.000 0.522 62 I N 1.527 122.144 120.570 0.078 0.000 2.359 62 I HA 0.310 4.481 4.170 0.001 0.000 0.284 62 I C 0.517 176.712 176.117 0.130 0.000 1.018 62 I CA -1.635 59.720 61.300 0.091 0.000 1.173 62 I CB 0.503 38.554 38.000 0.084 0.000 1.326 62 I HN 0.212 nan 8.210 nan 0.000 0.462 63 H N 6.059 125.136 119.070 0.012 0.000 2.803 63 H HA 0.390 4.946 4.556 0.001 0.000 0.330 63 H C -0.900 174.419 175.328 -0.015 0.000 1.057 63 H CA 0.106 56.152 56.048 -0.003 0.000 1.458 63 H CB 0.998 30.747 29.762 -0.022 0.000 1.470 63 H HN 0.294 nan 8.280 nan 0.000 0.560 64 V N 7.540 127.194 119.914 -0.434 0.000 2.417 64 V HA 0.263 4.383 4.120 0.001 0.000 0.291 64 V C -0.182 175.549 176.094 -0.605 0.000 1.024 64 V CA -0.758 61.319 62.300 -0.373 0.000 0.861 64 V CB 1.294 33.024 31.823 -0.155 0.000 0.985 64 V HN 0.607 nan 8.190 nan 0.000 0.436 65 L N 4.220 125.111 121.223 -0.554 0.000 2.333 65 L HA 0.593 4.934 4.340 0.001 0.000 0.280 65 L C -0.875 175.663 176.870 -0.552 0.000 1.004 65 L CA -0.626 53.826 54.840 -0.647 0.000 0.820 65 L CB 1.961 43.404 42.059 -1.028 0.000 1.247 65 L HN 0.517 nan 8.230 nan 0.000 0.416 66 D N 3.301 123.511 120.400 -0.316 0.000 2.412 66 D HA 0.237 4.877 4.640 0.001 0.000 0.224 66 D C -0.888 175.513 176.300 0.168 0.000 1.093 66 D CA -0.049 53.873 54.000 -0.128 0.000 0.850 66 D CB 0.991 41.745 40.800 -0.076 0.000 1.046 66 D HN 0.284 nan 8.370 nan 0.000 0.507 67 W N 3.484 124.759 121.300 -0.042 0.000 2.148 67 W HA 0.277 4.937 4.660 0.000 0.000 0.288 67 W C -2.438 174.079 176.519 -0.002 0.000 0.920 67 W CA -2.613 54.741 57.345 0.015 0.000 1.904 67 W CB -0.047 29.456 29.460 0.072 0.000 2.083 67 W HN 0.116 nan 8.180 nan 0.000 0.398 68 P HA 0.139 nan 4.420 nan 0.000 0.271 68 P C -0.700 176.654 177.300 0.091 0.000 1.216 68 P CA 0.358 63.457 63.100 -0.002 0.000 0.771 68 P CB 0.312 32.004 31.700 -0.013 0.000 0.864 69 F N -0.679 119.271 119.950 0.001 0.000 2.557 69 F HA 0.478 5.005 4.527 0.000 0.000 0.316 69 F C -0.647 175.140 175.800 -0.021 0.000 1.141 69 F CA -1.859 56.128 58.000 -0.022 0.000 0.922 69 F CB 0.356 39.329 39.000 -0.045 0.000 1.194 69 F HN 0.061 nan 8.300 nan 0.000 0.443 70 D N 2.777 123.293 120.400 0.194 0.000 2.648 70 D HA 0.054 4.694 4.640 0.001 0.000 0.229 70 D C -0.389 176.014 176.300 0.171 0.000 1.119 70 D CA 0.972 55.042 54.000 0.117 0.000 0.850 70 D CB 0.319 41.167 40.800 0.079 0.000 1.169 70 D HN 0.690 nan 8.370 nan 0.000 0.489 71 D N 0.578 121.034 120.400 0.094 0.000 2.443 71 D HA 0.345 4.986 4.640 0.001 0.000 0.239 71 D C 1.525 177.914 176.300 0.149 0.000 1.136 71 D CA -0.026 54.044 54.000 0.116 0.000 0.879 71 D CB 0.617 41.448 40.800 0.052 0.000 1.195 71 D HN 0.528 nan 8.370 nan 0.000 0.443 72 G N 0.903 109.835 108.800 0.219 0.000 2.328 72 G HA2 -0.218 3.743 3.960 0.001 0.000 0.256 72 G HA3 -0.218 3.743 3.960 0.001 0.000 0.256 72 G C 0.422 175.474 174.900 0.253 0.000 1.014 72 G CA 0.264 45.508 45.100 0.240 0.000 0.620 72 G HN 1.169 nan 8.290 nan 0.000 0.530 73 A N 1.312 124.212 122.820 0.132 0.000 2.309 73 A HA 0.767 5.087 4.320 0.001 0.000 0.298 73 A C -1.858 175.532 177.584 -0.323 0.000 1.165 73 A CA -1.124 50.882 52.037 -0.051 0.000 0.821 73 A CB 0.846 19.838 19.000 -0.013 0.000 1.102 73 A HN 0.182 nan 8.150 nan 0.000 0.500 74 P HA 0.268 nan 4.420 nan 0.000 0.269 74 P C -2.509 174.402 177.300 -0.649 0.000 1.215 74 P CA -0.743 61.701 63.100 -1.093 0.000 0.780 74 P CB -0.191 30.959 31.700 -0.918 0.000 0.898 75 P HA 0.049 nan 4.420 nan 0.000 0.271 75 P C -0.070 177.023 177.300 -0.344 0.000 1.216 75 P CA -0.065 62.601 63.100 -0.722 0.000 0.776 75 P CB 0.200 31.311 31.700 -0.981 0.000 0.881 76 S N 2.093 117.670 115.700 -0.205 0.000 2.572 76 S HA 0.005 4.476 4.470 0.001 0.000 0.267 76 S C 1.203 175.735 174.600 -0.113 0.000 1.361 76 S CA -0.198 57.923 58.200 -0.132 0.000 1.009 76 S CB 0.130 63.276 63.200 -0.091 0.000 0.888 76 S HN 0.348 nan 8.310 nan 0.000 0.553 77 N N 0.951 119.605 118.700 -0.077 0.000 2.223 77 N HA -0.150 4.590 4.740 0.001 0.000 0.185 77 N C 1.719 177.195 175.510 -0.055 0.000 1.016 77 N CA 1.438 54.460 53.050 -0.046 0.000 0.863 77 N CB -0.557 37.906 38.487 -0.039 0.000 0.983 77 N HN 0.800 nan 8.380 nan 0.000 0.429 78 Q N 0.893 120.643 119.800 -0.084 0.000 2.123 78 Q HA 0.111 4.451 4.340 0.001 0.000 0.199 78 Q C 1.997 177.887 176.000 -0.184 0.000 0.966 78 Q CA 0.860 56.595 55.803 -0.114 0.000 0.845 78 Q CB -0.112 28.557 28.738 -0.115 0.000 0.907 78 Q HN 0.363 nan 8.270 nan 0.000 0.439 79 I N -0.760 119.693 120.570 -0.195 0.000 2.202 79 I HA -0.249 3.921 4.170 0.001 0.000 0.242 79 I C 1.953 177.990 176.117 -0.134 0.000 1.091 79 I CA 0.828 61.966 61.300 -0.271 0.000 1.368 79 I CB -0.256 37.649 38.000 -0.159 0.000 1.058 79 I HN 0.074 nan 8.210 nan 0.000 0.410 80 V N 0.873 120.760 119.914 -0.044 0.000 2.287 80 V HA -0.311 3.809 4.120 0.001 0.000 0.248 80 V C 2.080 178.264 176.094 0.149 0.000 1.053 80 V CA 2.027 64.390 62.300 0.104 0.000 1.027 80 V CB -0.690 31.209 31.823 0.127 0.000 0.646 80 V HN 0.407 nan 8.190 nan 0.000 0.447 81 D N -0.052 120.375 120.400 0.044 0.000 2.117 81 D HA -0.151 4.489 4.640 0.001 0.000 0.197 81 D C 1.938 178.249 176.300 0.019 0.000 0.987 81 D CA 1.397 55.417 54.000 0.034 0.000 0.829 81 D CB -0.394 40.401 40.800 -0.009 0.000 0.961 81 D HN 0.407 nan 8.370 nan 0.000 0.460 82 D N -0.156 120.187 120.400 -0.094 0.000 2.144 82 D HA -0.142 4.499 4.640 0.001 0.000 0.199 82 D C 1.834 178.195 176.300 0.101 0.000 0.984 82 D CA 0.441 54.342 54.000 -0.164 0.000 0.834 82 D CB -0.379 39.997 40.800 -0.706 0.000 0.955 82 D HN 0.421 nan 8.370 nan 0.000 0.465 83 W N 0.813 122.105 121.300 -0.013 0.000 2.378 83 W HA -0.186 4.475 4.660 0.001 0.000 0.313 83 W C 1.390 178.066 176.519 0.262 0.000 1.197 83 W CA 0.360 57.896 57.345 0.318 0.000 1.304 83 W CB -0.238 29.379 29.460 0.261 0.000 1.148 83 W HN -0.070 nan 8.180 nan 0.000 0.494 84 L N 1.331 122.616 121.223 0.103 0.000 2.131 84 L HA -0.193 4.147 4.340 0.001 0.000 0.210 84 L C 2.919 179.771 176.870 -0.031 0.000 1.092 84 L CA 2.210 57.036 54.840 -0.023 0.000 0.759 84 L CB -1.751 40.374 42.059 0.110 0.000 0.903 84 L HN 0.009 nan 8.230 nan 0.000 0.435 85 S N -0.905 114.810 115.700 0.025 0.000 2.383 85 S HA -0.151 4.320 4.470 0.001 0.000 0.227 85 S C 2.017 176.620 174.600 0.005 0.000 1.026 85 S CA 1.065 59.277 58.200 0.020 0.000 0.981 85 S CB -0.215 63.012 63.200 0.045 0.000 0.818 85 S HN 0.322 nan 8.310 nan 0.000 0.472 86 L N 1.524 122.772 121.223 0.042 0.000 2.056 86 L HA 0.052 4.393 4.340 0.001 0.000 0.207 86 L C 2.263 179.017 176.870 -0.194 0.000 1.078 86 L CA 1.552 56.390 54.840 -0.004 0.000 0.749 86 L CB -0.648 41.497 42.059 0.142 0.000 0.901 86 L HN 0.205 nan 8.230 nan 0.000 0.433 87 V N -0.001 119.753 119.914 -0.267 0.000 2.307 87 V HA -0.308 3.813 4.120 0.001 0.000 0.245 87 V C 2.637 178.716 176.094 -0.025 0.000 1.045 87 V CA 2.116 64.300 62.300 -0.192 0.000 1.024 87 V CB -0.669 31.091 31.823 -0.105 0.000 0.651 87 V HN 0.550 nan 8.190 nan 0.000 0.449 88 K N 0.071 120.448 120.400 -0.038 0.000 2.009 88 K HA -0.229 4.091 4.320 0.001 0.000 0.210 88 K C 2.231 178.804 176.600 -0.044 0.000 1.049 88 K CA 2.330 58.594 56.287 -0.037 0.000 0.929 88 K CB -0.305 32.160 32.500 -0.059 0.000 0.714 88 K HN 0.447 nan 8.250 nan 0.000 0.440 89 I N 0.563 121.092 120.570 -0.068 0.000 2.202 89 I HA -0.264 3.907 4.170 0.001 0.000 0.242 89 I C 1.782 177.834 176.117 -0.108 0.000 1.091 89 I CA 1.300 62.559 61.300 -0.069 0.000 1.368 89 I CB -0.029 37.940 38.000 -0.052 0.000 1.058 89 I HN 0.173 nan 8.210 nan 0.000 0.410 90 K N 0.781 121.051 120.400 -0.216 0.000 2.026 90 K HA -0.165 4.155 4.320 0.001 0.000 0.208 90 K C 1.954 178.388 176.600 -0.278 0.000 1.048 90 K CA 1.825 57.922 56.287 -0.315 0.000 0.929 90 K CB -0.910 31.270 32.500 -0.533 0.000 0.713 90 K HN 0.396 nan 8.250 nan 0.000 0.439 91 F N 0.912 120.825 119.950 -0.062 0.000 2.502 91 F HA -0.031 4.496 4.527 0.001 0.000 0.298 91 F C 2.434 178.209 175.800 -0.041 0.000 1.111 91 F CA 0.475 58.440 58.000 -0.059 0.000 1.445 91 F CB 0.043 39.004 39.000 -0.065 0.000 1.081 91 F HN 0.006 nan 8.300 nan 0.000 0.558 92 R N 0.183 120.738 120.500 0.092 0.000 2.087 92 R HA -0.014 4.327 4.340 0.001 0.000 0.216 92 R C 1.857 178.169 176.300 0.019 0.000 1.114 92 R CA 0.867 56.993 56.100 0.044 0.000 1.002 92 R CB -0.244 30.060 30.300 0.007 0.000 0.903 92 R HN 0.268 nan 8.270 nan 0.000 0.445 93 E N 0.574 120.770 120.200 -0.006 0.000 2.274 93 E HA -0.088 4.263 4.350 0.001 0.000 0.194 93 E C -0.102 176.493 176.600 -0.008 0.000 0.996 93 E CA 0.731 57.123 56.400 -0.014 0.000 0.840 93 E CB 0.309 29.991 29.700 -0.029 0.000 0.772 93 E HN 0.304 nan 8.360 nan 0.000 0.491 94 E N 0.961 121.159 120.200 -0.004 0.000 3.374 94 E HA 0.188 4.539 4.350 0.001 0.000 0.223 94 E C -2.631 174.000 176.600 0.051 0.000 1.210 94 E CA -1.917 54.488 56.400 0.008 0.000 0.987 94 E CB 1.335 31.023 29.700 -0.019 0.000 1.322 94 E HN -0.023 nan 8.360 nan 0.000 0.404 95 P HA -0.075 nan 4.420 nan 0.000 0.260 95 P C 0.818 178.162 177.300 0.073 0.000 1.172 95 P CA 1.099 64.241 63.100 0.070 0.000 0.760 95 P CB 0.542 32.266 31.700 0.041 0.000 0.773 96 G N 1.708 110.563 108.800 0.093 0.000 2.148 96 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 96 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 96 G C 0.506 175.470 174.900 0.105 0.000 0.981 96 G CA 0.000 45.145 45.100 0.075 0.000 0.670 96 G HN 0.832 nan 8.290 nan 0.000 0.528 97 C N -1.223 118.171 119.300 0.157 0.000 2.574 97 C HA 0.895 5.356 4.460 0.001 0.000 0.335 97 C C 1.241 176.368 174.990 0.229 0.000 1.493 97 C CA -0.680 58.421 59.018 0.138 0.000 2.217 97 C CB 1.268 29.045 27.740 0.061 0.000 2.056 97 C HN 1.303 nan 8.230 nan 0.000 0.607 98 C N 0.846 120.245 119.300 0.165 0.000 2.797 98 C HA 0.758 5.218 4.460 0.001 0.000 0.306 98 C C -0.730 174.332 174.990 0.121 0.000 1.207 98 C CA -0.585 58.549 59.018 0.193 0.000 1.507 98 C CB 0.236 28.067 27.740 0.152 0.000 2.028 98 C HN 0.881 nan 8.230 nan 0.000 0.475 99 I N 4.633 125.310 120.570 0.178 0.000 2.378 99 I HA 0.559 4.729 4.170 0.001 0.000 0.291 99 I C 0.524 176.846 176.117 0.341 0.000 0.992 99 I CA -0.143 61.286 61.300 0.215 0.000 1.154 99 I CB 1.643 39.808 38.000 0.275 0.000 1.315 99 I HN 0.856 nan 8.210 nan 0.000 0.448 100 A N 6.561 129.521 122.820 0.233 0.000 2.303 100 A HA 0.858 5.179 4.320 0.001 0.000 0.317 100 A C -0.664 177.049 177.584 0.216 0.000 1.149 100 A CA -0.433 51.732 52.037 0.214 0.000 0.822 100 A CB 1.225 20.311 19.000 0.144 0.000 1.131 100 A HN 0.464 nan 8.150 nan 0.000 0.493 101 V N 2.671 122.696 119.914 0.185 0.000 2.841 101 V HA 0.664 4.784 4.120 0.001 0.000 0.310 101 V C -0.730 175.418 176.094 0.089 0.000 1.090 101 V CA -0.516 61.825 62.300 0.068 0.000 0.930 101 V CB 1.892 33.723 31.823 0.014 0.000 1.014 101 V HN 1.330 nan 8.190 nan 0.000 0.425 102 H N 0.873 119.945 119.070 0.004 0.000 3.037 102 H HA 0.772 5.328 4.556 0.001 0.000 0.355 102 H C -0.431 174.852 175.328 -0.075 0.000 1.263 102 H CA -0.351 55.681 56.048 -0.026 0.000 1.129 102 H CB 1.164 30.953 29.762 0.045 0.000 1.861 102 H HN 0.674 nan 8.280 nan 0.000 0.546 103 c N 0.832 119.522 118.600 0.149 0.000 2.332 103 c HA 0.580 5.150 4.570 0.001 0.000 0.070 103 c C 1.569 175.737 174.090 0.130 0.000 2.415 103 c CA 0.665 57.014 56.329 0.033 0.000 1.820 103 c CB 0.598 43.063 42.510 -0.075 0.000 2.740 103 c HN 0.753 nan 8.230 nan 0.000 0.314 104 V N -0.061 119.867 119.914 0.023 0.000 3.305 104 V HA 0.607 4.728 4.120 0.001 0.000 0.247 104 V C 0.213 176.302 176.094 -0.008 0.000 1.426 104 V CA 0.925 63.234 62.300 0.015 0.000 1.162 104 V CB 0.851 32.671 31.823 -0.004 0.000 0.961 104 V HN 1.008 nan 8.190 nan 0.000 0.449 105 A N -0.135 122.678 122.820 -0.013 0.000 2.768 105 A HA 0.757 5.077 4.320 0.001 0.000 0.299 105 A C 0.239 177.824 177.584 0.001 0.000 1.171 105 A CA 0.360 52.398 52.037 0.001 0.000 0.759 105 A CB 0.213 19.210 19.000 -0.004 0.000 1.267 105 A HN 1.831 nan 8.150 nan 0.000 0.421 106 G N 0.541 109.357 108.800 0.026 0.000 2.707 106 G HA2 0.083 4.043 3.960 0.001 0.000 0.686 106 G HA3 0.083 4.043 3.960 0.001 0.000 0.686 106 G C 0.387 175.186 174.900 -0.169 0.000 1.315 106 G CA -0.500 44.588 45.100 -0.019 0.000 0.832 106 G HN 0.964 nan 8.290 nan 0.000 0.573 107 L N 1.474 122.554 121.223 -0.240 0.000 2.034 107 L HA -0.061 4.279 4.340 0.001 0.000 0.217 107 L C 3.021 179.782 176.870 -0.181 0.000 1.077 107 L CA 3.744 58.431 54.840 -0.255 0.000 0.769 107 L CB -2.190 39.726 42.059 -0.237 0.000 0.890 107 L HN 2.557 nan 8.230 nan 0.000 0.435 108 G N 0.625 109.341 108.800 -0.140 0.000 2.591 108 G HA2 -0.416 3.544 3.960 0.001 0.000 0.298 108 G HA3 -0.416 3.544 3.960 0.001 0.000 0.298 108 G C 0.915 175.748 174.900 -0.113 0.000 1.195 108 G CA 0.700 45.737 45.100 -0.105 0.000 0.989 108 G HN 0.536 nan 8.290 nan 0.000 0.551 109 R N 1.046 121.493 120.500 -0.087 0.000 2.393 109 R HA 0.644 4.985 4.340 0.001 0.000 0.244 109 R C 2.305 178.589 176.300 -0.027 0.000 0.920 109 R CA 1.245 57.341 56.100 -0.007 0.000 1.076 109 R CB 0.013 30.362 30.300 0.081 0.000 1.119 109 R HN 0.922 nan 8.270 nan 0.000 0.524 110 A N 2.826 125.575 122.820 -0.119 0.000 1.933 110 A HA -0.005 4.315 4.320 0.001 0.000 0.218 110 A C -0.412 177.091 177.584 -0.137 0.000 1.175 110 A CA 0.725 52.690 52.037 -0.121 0.000 0.628 110 A CB -0.942 17.994 19.000 -0.107 0.000 0.814 110 A HN 0.299 nan 8.150 nan 0.000 0.444 111 P HA -0.054 nan 4.420 nan 0.000 0.223 111 P C 1.501 178.770 177.300 -0.051 0.000 1.151 111 P CA 0.743 63.677 63.100 -0.277 0.000 0.787 111 P CB -0.059 31.174 31.700 -0.778 0.000 0.788 112 V N -0.179 119.764 119.914 0.049 0.000 2.255 112 V HA -0.260 3.860 4.120 0.001 0.000 0.247 112 V C 2.372 178.446 176.094 -0.034 0.000 1.051 112 V CA 1.787 64.201 62.300 0.191 0.000 1.018 112 V CB -1.238 30.725 31.823 0.234 0.000 0.641 112 V HN 0.111 nan 8.190 nan 0.000 0.445 113 L N -0.533 120.549 121.223 -0.235 0.000 2.083 113 L HA -0.141 4.199 4.340 0.001 0.000 0.209 113 L C 2.466 179.143 176.870 -0.322 0.000 1.083 113 L CA 0.998 55.463 54.840 -0.624 0.000 0.752 113 L CB -0.643 40.577 42.059 -1.399 0.000 0.899 113 L HN 0.224 nan 8.230 nan 0.000 0.433 114 V N 0.243 120.013 119.914 -0.241 0.000 2.295 114 V HA -0.310 3.811 4.120 0.001 0.000 0.246 114 V C 2.806 178.890 176.094 -0.017 0.000 1.049 114 V CA 1.871 64.031 62.300 -0.233 0.000 1.024 114 V CB -0.928 30.784 31.823 -0.185 0.000 0.648 114 V HN 0.489 nan 8.190 nan 0.000 0.447 115 A N -0.247 122.625 122.820 0.086 0.000 1.908 115 A HA -0.198 4.122 4.320 0.001 0.000 0.218 115 A C 2.117 179.728 177.584 0.045 0.000 1.181 115 A CA 1.907 54.005 52.037 0.102 0.000 0.627 115 A CB -0.619 18.453 19.000 0.121 0.000 0.818 115 A HN 0.413 nan 8.150 nan 0.000 0.445 116 L N -0.412 120.807 121.223 -0.006 0.000 2.079 116 L HA -0.166 4.174 4.340 0.001 0.000 0.210 116 L C 2.967 179.977 176.870 0.233 0.000 1.081 116 L CA 1.915 56.742 54.840 -0.022 0.000 0.752 116 L CB -1.025 40.963 42.059 -0.119 0.000 0.896 116 L HN 0.418 nan 8.230 nan 0.000 0.433 117 A N -0.966 122.072 122.820 0.364 0.000 1.898 117 A HA -0.142 4.179 4.320 0.001 0.000 0.216 117 A C 2.286 180.066 177.584 0.327 0.000 1.181 117 A CA 1.460 53.743 52.037 0.409 0.000 0.620 117 A CB -0.663 18.611 19.000 0.458 0.000 0.819 117 A HN 0.396 nan 8.150 nan 0.000 0.442 118 L N -0.698 120.654 121.223 0.216 0.000 2.093 118 L HA -0.136 4.204 4.340 0.001 0.000 0.208 118 L C 2.397 179.320 176.870 0.089 0.000 1.085 118 L CA 1.061 55.966 54.840 0.108 0.000 0.755 118 L CB -0.537 41.484 42.059 -0.062 0.000 0.904 118 L HN 0.353 nan 8.230 nan 0.000 0.435 119 I N -0.308 120.338 120.570 0.126 0.000 2.394 119 I HA -0.235 3.936 4.170 0.001 0.000 0.251 119 I C 2.401 178.645 176.117 0.212 0.000 1.136 119 I CA 0.894 62.288 61.300 0.158 0.000 1.425 119 I CB -0.105 38.035 38.000 0.233 0.000 1.079 119 I HN 0.200 nan 8.210 nan 0.000 0.425 120 E N 0.886 121.247 120.200 0.269 0.000 2.204 120 E HA -0.101 4.249 4.350 0.001 0.000 0.194 120 E C 2.089 178.894 176.600 0.341 0.000 0.989 120 E CA 0.985 57.570 56.400 0.308 0.000 0.824 120 E CB -0.356 29.550 29.700 0.345 0.000 0.756 120 E HN 0.418 nan 8.360 nan 0.000 0.477 121 G N -0.976 107.978 108.800 0.258 0.000 2.848 121 G HA2 0.337 4.297 3.960 0.001 0.000 0.208 121 G HA3 0.337 4.297 3.960 0.001 0.000 0.208 121 G C 0.580 175.515 174.900 0.059 0.000 1.152 121 G CA 0.454 45.554 45.100 0.001 0.000 0.789 121 G HN 0.521 nan 8.290 nan 0.000 0.531 125 Y N 0.543 120.833 120.300 -0.017 0.000 2.207 125 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 125 Y C 1.309 177.136 175.900 -0.122 0.000 1.156 125 Y CA 1.791 59.850 58.100 -0.067 0.000 1.182 125 Y CB -0.272 38.157 38.460 -0.052 0.000 0.979 125 Y HN 0.642 nan 8.280 nan 0.000 0.521 126 E N 0.787 120.372 120.200 -1.025 0.000 2.110 126 E HA -0.169 4.181 4.350 0.001 0.000 0.193 126 E C 1.681 178.072 176.600 -0.350 0.000 0.988 126 E CA 1.580 57.511 56.400 -0.781 0.000 0.804 126 E CB -0.260 29.046 29.700 -0.657 0.000 0.745 126 E HN 0.594 nan 8.360 nan 0.000 0.458 127 D N 0.480 120.727 120.400 -0.255 0.000 2.117 127 D HA -0.130 4.511 4.640 0.001 0.000 0.197 127 D C 1.902 178.134 176.300 -0.113 0.000 0.987 127 D CA 1.473 55.379 54.000 -0.156 0.000 0.829 127 D CB -0.487 40.215 40.800 -0.164 0.000 0.961 127 D HN 0.219 nan 8.370 nan 0.000 0.460 128 A N 0.766 123.505 122.820 -0.136 0.000 1.933 128 A HA -0.128 4.192 4.320 0.001 0.000 0.218 128 A C 2.524 180.102 177.584 -0.010 0.000 1.175 128 A CA 1.172 53.168 52.037 -0.069 0.000 0.628 128 A CB -0.760 18.204 19.000 -0.060 0.000 0.814 128 A HN 0.147 nan 8.150 nan 0.000 0.444 129 V N 0.068 119.887 119.914 -0.159 0.000 2.295 129 V HA -0.255 3.866 4.120 0.001 0.000 0.246 129 V C 2.758 178.854 176.094 0.005 0.000 1.049 129 V CA 2.041 64.207 62.300 -0.223 0.000 1.024 129 V CB -0.699 30.906 31.823 -0.364 0.000 0.648 129 V HN 0.562 nan 8.190 nan 0.000 0.447 130 Q N -1.105 118.686 119.800 -0.015 0.000 2.084 130 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 130 Q C 2.143 178.198 176.000 0.093 0.000 0.978 130 Q CA 1.731 57.551 55.803 0.029 0.000 0.844 130 Q CB -0.561 28.177 28.738 -0.001 0.000 0.898 130 Q HN 0.629 nan 8.270 nan 0.000 0.426 131 F N 1.241 121.162 119.950 -0.048 0.000 2.161 131 F HA -0.216 4.312 4.527 0.002 0.000 0.300 131 F C 1.981 177.795 175.800 0.022 0.000 1.089 131 F CA 0.946 58.923 58.000 -0.038 0.000 1.282 131 F CB 0.018 38.958 39.000 -0.100 0.000 1.010 131 F HN 0.001 nan 8.300 nan 0.000 0.485 132 I N -0.292 120.404 120.570 0.211 0.000 2.406 132 I HA -0.149 4.021 4.170 0.001 0.000 0.249 132 I C 2.353 178.526 176.117 0.093 0.000 1.122 132 I CA 1.082 62.486 61.300 0.174 0.000 1.431 132 I CB -1.310 36.909 38.000 0.365 0.000 1.087 132 I HN 0.113 nan 8.210 nan 0.000 0.424 133 R N 0.575 121.151 120.500 0.126 0.000 2.120 133 R HA -0.224 4.117 4.340 0.001 0.000 0.234 133 R C 2.178 178.482 176.300 0.007 0.000 1.123 133 R CA 1.182 57.328 56.100 0.077 0.000 0.975 133 R CB -0.271 30.083 30.300 0.091 0.000 0.866 133 R HN 0.314 nan 8.270 nan 0.000 0.446 134 Q N 1.136 120.915 119.800 -0.035 0.000 2.181 134 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 134 Q C 1.268 177.217 176.000 -0.084 0.000 0.980 134 Q CA 1.757 57.512 55.803 -0.080 0.000 0.862 134 Q CB 0.167 28.808 28.738 -0.161 0.000 0.905 134 Q HN -0.022 nan 8.270 nan 0.000 0.429 135 K N -0.894 119.454 120.400 -0.085 0.000 2.242 135 K HA 0.195 4.515 4.320 0.001 0.000 0.200 135 K C -0.020 176.564 176.600 -0.026 0.000 1.050 135 K CA 0.450 56.699 56.287 -0.063 0.000 0.981 135 K CB 0.634 33.092 32.500 -0.071 0.000 0.795 135 K HN -0.046 nan 8.250 nan 0.000 0.477 136 R N 0.661 121.151 120.500 -0.017 0.000 2.545 136 R HA 0.159 4.500 4.340 0.001 0.000 0.289 136 R C 0.589 176.888 176.300 -0.001 0.000 1.327 136 R CA -0.311 55.781 56.100 -0.013 0.000 1.040 136 R CB 0.235 30.514 30.300 -0.036 0.000 1.176 136 R HN 0.067 nan 8.270 nan 0.000 0.518 137 R N 1.838 122.341 120.500 0.004 0.000 2.134 137 R HA -0.135 4.205 4.340 0.001 0.000 0.248 137 R C 0.938 177.251 176.300 0.021 0.000 1.143 137 R CA 2.132 58.241 56.100 0.014 0.000 0.957 137 R CB -0.625 29.680 30.300 0.009 0.000 0.867 137 R HN 0.560 nan 8.270 nan 0.000 0.441 138 G N 0.789 109.592 108.800 0.006 0.000 3.026 138 G HA2 0.269 4.230 3.960 0.001 0.000 0.208 138 G HA3 0.269 4.230 3.960 0.001 0.000 0.208 138 G C 0.398 175.286 174.900 -0.020 0.000 1.169 138 G CA 0.126 45.227 45.100 0.001 0.000 0.788 138 G HN 0.623 nan 8.290 nan 0.000 0.533 139 A N 0.218 123.014 122.820 -0.039 0.000 2.511 139 A HA 0.556 4.876 4.320 0.001 0.000 0.242 139 A C -0.000 177.579 177.584 -0.009 0.000 1.069 139 A CA -0.166 51.759 52.037 -0.186 0.000 0.763 139 A CB -0.447 18.390 19.000 -0.272 0.000 1.001 139 A HN 0.880 nan 8.150 nan 0.000 0.498 140 F N -0.598 119.335 119.950 -0.027 0.000 2.115 140 F HA -0.204 4.323 4.527 -0.001 0.000 0.485 140 F C 0.491 176.266 175.800 -0.042 0.000 1.249 140 F CA 0.966 58.941 58.000 -0.043 0.000 1.558 140 F CB -1.022 37.950 39.000 -0.046 0.000 2.494 140 F HN 1.021 nan 8.300 nan 0.000 0.725 141 N N 0.122 118.897 118.700 0.126 0.000 2.563 141 N HA 0.634 5.374 4.740 0.001 0.000 0.288 141 N C 0.641 176.170 175.510 0.032 0.000 1.246 141 N CA -0.335 52.750 53.050 0.059 0.000 0.946 141 N CB 0.855 39.360 38.487 0.031 0.000 1.213 141 N HN 0.494 nan 8.380 nan 0.000 0.578 142 S N -0.408 115.301 115.700 0.015 0.000 2.365 142 S HA -0.295 4.175 4.470 0.001 0.000 0.225 142 S C 1.593 176.171 174.600 -0.037 0.000 1.039 142 S CA 1.339 59.537 58.200 -0.003 0.000 1.033 142 S CB -0.616 62.587 63.200 0.006 0.000 0.887 142 S HN 0.683 nan 8.310 nan 0.000 0.447 143 K N 1.140 121.525 120.400 -0.025 0.000 2.063 143 K HA -0.184 4.136 4.320 0.001 0.000 0.208 143 K C 2.585 179.075 176.600 -0.183 0.000 1.048 143 K CA 1.788 58.059 56.287 -0.028 0.000 0.928 143 K CB -0.240 32.283 32.500 0.038 0.000 0.713 143 K HN 0.577 nan 8.250 nan 0.000 0.442 144 Q N 0.210 119.841 119.800 -0.281 0.000 2.119 144 Q HA -0.102 4.239 4.340 0.001 0.000 0.201 144 Q C 2.193 177.778 176.000 -0.692 0.000 0.972 144 Q CA 1.231 56.586 55.803 -0.747 0.000 0.847 144 Q CB -0.022 28.563 28.738 -0.255 0.000 0.903 144 Q HN 0.326 nan 8.270 nan 0.000 0.433 145 L N 0.189 121.230 121.223 -0.304 0.000 2.083 145 L HA -0.181 4.159 4.340 0.001 0.000 0.209 145 L C 2.165 178.886 176.870 -0.249 0.000 1.083 145 L CA 0.502 55.213 54.840 -0.215 0.000 0.752 145 L CB -0.354 41.672 42.059 -0.056 0.000 0.899 145 L HN 0.300 nan 8.230 nan 0.000 0.433 146 L N -0.332 120.772 121.223 -0.197 0.000 2.046 146 L HA -0.226 4.115 4.340 0.001 0.000 0.208 146 L C 2.622 179.430 176.870 -0.104 0.000 1.077 146 L CA 2.112 56.878 54.840 -0.124 0.000 0.747 146 L CB -1.181 40.852 42.059 -0.043 0.000 0.896 146 L HN 0.455 nan 8.230 nan 0.000 0.432 147 Y N -2.757 117.480 120.300 -0.105 0.000 2.519 147 Y HA 0.070 4.621 4.550 0.002 0.000 0.287 147 Y C 2.278 178.085 175.900 -0.154 0.000 1.128 147 Y CA 0.155 58.193 58.100 -0.104 0.000 1.282 147 Y CB -0.531 37.894 38.460 -0.060 0.000 1.027 147 Y HN -0.062 nan 8.280 nan 0.000 0.551 148 L N 0.973 122.102 121.223 -0.157 0.000 2.217 148 L HA -0.116 4.224 4.340 0.001 0.000 0.211 148 L C 2.614 179.133 176.870 -0.585 0.000 1.107 148 L CA 1.404 56.107 54.840 -0.229 0.000 0.783 148 L CB -0.357 41.500 42.059 -0.336 0.000 0.919 148 L HN 0.371 nan 8.230 nan 0.000 0.442 149 E N 0.413 120.111 120.200 -0.837 0.000 2.204 149 E HA -0.228 4.123 4.350 0.001 0.000 0.194 149 E C 1.426 177.843 176.600 -0.304 0.000 0.989 149 E CA 1.024 56.890 56.400 -0.890 0.000 0.824 149 E CB 0.319 29.722 29.700 -0.495 0.000 0.756 149 E HN 0.145 nan 8.360 nan 0.000 0.477 150 K N -0.551 119.764 120.400 -0.142 0.000 2.358 150 K HA 0.056 4.376 4.320 0.001 0.000 0.197 150 K C -0.555 176.046 176.600 0.001 0.000 1.025 150 K CA -0.231 56.029 56.287 -0.044 0.000 1.104 150 K CB 0.040 32.531 32.500 -0.015 0.000 0.855 150 K HN 0.108 nan 8.250 nan 0.000 0.531 151 Y N 1.952 122.202 120.300 -0.084 0.000 2.544 151 Y HA 0.058 4.608 4.550 0.001 0.000 0.330 151 Y C -0.427 175.460 175.900 -0.021 0.000 1.136 151 Y CA -0.163 57.912 58.100 -0.041 0.000 1.417 151 Y CB 0.428 38.878 38.460 -0.018 0.000 1.229 151 Y HN -0.122 nan 8.280 nan 0.000 0.532 152 R N 8.401 128.476 120.500 -0.708 0.000 2.247 152 R HA 0.298 4.638 4.340 0.001 0.000 0.329 152 R C -2.421 173.389 176.300 -0.816 0.000 1.014 152 R CA -1.897 53.877 56.100 -0.544 0.000 0.907 152 R CB 0.512 30.638 30.300 -0.289 0.000 1.146 152 R HN 0.561 nan 8.270 nan 0.000 0.499 153 P HA 0.064 nan 4.420 nan 0.000 0.272 153 P C -0.590 176.638 177.300 -0.119 0.000 1.223 153 P CA -0.173 62.756 63.100 -0.286 0.000 0.784 153 P CB 1.202 32.943 31.700 0.068 0.000 0.923 157 L N 3.102 124.327 121.223 0.004 0.000 2.410 157 L HA 0.240 4.580 4.340 0.001 0.000 0.273 157 L C 0.292 176.994 176.870 -0.280 0.000 1.152 157 L CA 0.361 55.109 54.840 -0.154 0.000 0.855 157 L CB 0.471 42.461 42.059 -0.116 0.000 1.129 157 L HN -0.148 nan 8.230 nan 0.000 0.463 158 R N 3.297 123.529 120.500 -0.447 0.000 2.604 158 R HA 0.669 5.010 4.340 0.001 0.000 0.287 158 R C -1.244 174.658 176.300 -0.664 0.000 0.970 158 R CA -0.500 55.395 56.100 -0.341 0.000 0.946 158 R CB 1.616 31.816 30.300 -0.165 0.000 1.127 158 R HN 0.300 nan 8.270 nan 0.000 0.473 159 F N 0.000 119.939 119.950 -0.019 0.000 2.286 159 F HA 0.000 4.528 4.527 0.001 0.000 0.279 159 F CA 0.000 57.975 58.000 -0.041 0.000 1.383 159 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574