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 2vx8_1_C DATA FIRST_RESID 21 DATA SEQUENCE TPEVKPLKSL LGDSAPTLHL NXXMAILFAV VARGTTILAK HAWCGGNFLE DATA SEQUENCE VTEQILAKIP SENNKLTYSH GNYLFHYICQ DRIVYLCITD DDFERSRAFS DATA SEQUENCE FLNEVKKRFQ TTYGSRAQTA LPYAMNSEFS SVLA 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.577 174.700 -0.205 0.000 1.109 21 T CA 0.000 62.012 62.100 -0.147 0.000 1.349 21 T CB 0.000 68.796 68.868 -0.120 0.000 0.612 22 P HA 0.330 nan 4.420 nan 0.000 0.266 22 P C 0.124 177.319 177.300 -0.175 0.000 1.193 22 P CA 0.219 63.111 63.100 -0.348 0.000 0.770 22 P CB 0.379 31.686 31.700 -0.654 0.000 0.836 23 E N -0.095 120.023 120.200 -0.136 0.000 2.422 23 E HA 0.218 4.569 4.350 0.002 0.000 0.260 23 E C -0.442 176.119 176.600 -0.064 0.000 1.108 23 E CA -0.508 55.842 56.400 -0.083 0.000 0.943 23 E CB 0.669 30.319 29.700 -0.083 0.000 0.961 23 E HN 0.149 nan 8.360 nan 0.000 0.443 24 V N 2.014 121.912 119.914 -0.027 0.000 2.378 24 V HA 0.258 4.379 4.120 0.002 0.000 0.288 24 V C -0.998 175.088 176.094 -0.014 0.000 1.016 24 V CA -0.475 61.818 62.300 -0.013 0.000 0.840 24 V CB 0.922 32.780 31.823 0.059 0.000 0.994 24 V HN 0.532 nan 8.190 nan 0.000 0.431 25 K N 6.942 127.308 120.400 -0.055 0.000 2.123 25 K HA 0.617 4.938 4.320 0.002 0.000 0.248 25 K C -2.717 173.982 176.600 0.165 0.000 0.969 25 K CA -1.960 54.346 56.287 0.033 0.000 0.882 25 K CB 1.620 34.125 32.500 0.009 0.000 1.080 25 K HN 0.428 nan 8.250 nan 0.000 0.441 26 P HA 0.015 nan 4.420 nan 0.000 0.276 26 P C 0.208 177.682 177.300 0.289 0.000 1.230 26 P CA -0.324 62.892 63.100 0.195 0.000 0.776 26 P CB 0.631 32.395 31.700 0.107 0.000 0.888 27 L N 4.527 125.907 121.223 0.262 0.000 2.079 27 L HA -0.222 4.119 4.340 0.002 0.000 0.210 27 L C 1.905 178.771 176.870 -0.007 0.000 1.081 27 L CA 1.968 56.847 54.840 0.066 0.000 0.752 27 L CB -0.766 41.289 42.059 -0.007 0.000 0.896 27 L HN 0.282 nan 8.230 nan 0.000 0.433 28 K N -0.565 119.886 120.400 0.084 0.000 2.228 28 K HA -0.203 4.118 4.320 0.002 0.000 0.205 28 K C 2.105 178.723 176.600 0.030 0.000 1.045 28 K CA 1.571 57.888 56.287 0.049 0.000 0.931 28 K CB -0.571 31.961 32.500 0.052 0.000 0.727 28 K HN 0.642 nan 8.250 nan 0.000 0.458 29 S N 0.926 116.669 115.700 0.072 0.000 2.442 29 S HA -0.131 4.340 4.470 0.002 0.000 0.236 29 S C 1.854 176.486 174.600 0.054 0.000 1.007 29 S CA 0.888 59.139 58.200 0.086 0.000 0.965 29 S CB -0.111 63.178 63.200 0.148 0.000 0.773 29 S HN 0.260 nan 8.310 nan 0.000 0.504 30 L N -0.619 120.582 121.223 -0.036 0.000 2.425 30 L HA 0.525 4.867 4.340 0.002 0.000 0.215 30 L C 1.660 178.451 176.870 -0.132 0.000 1.065 30 L CA 0.968 55.735 54.840 -0.122 0.000 0.842 30 L CB 0.086 41.914 42.059 -0.385 0.000 1.033 30 L HN 0.306 nan 8.230 nan 0.000 0.474 31 L N -1.523 119.618 121.223 -0.137 0.000 2.878 31 L HA 0.505 4.847 4.340 0.002 0.000 0.253 31 L C 1.155 177.986 176.870 -0.066 0.000 1.135 31 L CA 0.235 55.002 54.840 -0.122 0.000 0.943 31 L CB 0.186 42.135 42.059 -0.184 0.000 1.307 31 L HN 0.363 nan 8.230 nan 0.000 0.545 32 G N 1.427 110.207 108.800 -0.034 0.000 2.498 32 G HA2 -0.340 3.621 3.960 0.002 0.000 0.245 32 G HA3 -0.340 3.621 3.960 0.002 0.000 0.245 32 G C 0.008 174.912 174.900 0.007 0.000 1.204 32 G CA 0.388 45.482 45.100 -0.010 0.000 0.933 32 G HN 0.275 nan 8.290 nan 0.000 0.574 33 D N 0.847 121.251 120.400 0.005 0.000 2.144 33 D HA 0.096 4.738 4.640 0.002 0.000 0.200 33 D C 2.466 178.776 176.300 0.016 0.000 0.978 33 D CA 1.942 55.951 54.000 0.016 0.000 0.833 33 D CB -0.143 40.663 40.800 0.009 0.000 0.961 33 D HN 0.715 nan 8.370 nan 0.000 0.470 34 S N -0.013 115.682 115.700 -0.008 0.000 2.763 34 S HA 0.407 4.878 4.470 0.002 0.000 0.237 34 S C 0.731 175.295 174.600 -0.060 0.000 0.966 34 S CA -0.621 57.563 58.200 -0.026 0.000 1.017 34 S CB -0.227 62.952 63.200 -0.034 0.000 0.780 34 S HN 0.262 nan 8.310 nan 0.000 0.476 35 A N 4.029 126.822 122.820 -0.045 0.000 2.473 35 A HA 0.419 4.741 4.320 0.002 0.000 0.282 35 A C -1.691 175.736 177.584 -0.263 0.000 1.163 35 A CA -1.285 50.673 52.037 -0.132 0.000 0.827 35 A CB -0.380 18.628 19.000 0.014 0.000 1.098 35 A HN 0.421 nan 8.150 nan 0.000 0.515 36 P HA 0.115 nan 4.420 nan 0.000 0.268 36 P C -0.243 176.809 177.300 -0.415 0.000 1.208 36 P CA 0.275 63.213 63.100 -0.270 0.000 0.777 36 P CB 0.450 32.010 31.700 -0.233 0.000 0.875 37 T N 2.532 116.903 114.554 -0.304 0.000 2.824 37 T HA 0.386 4.737 4.350 0.002 0.000 0.280 37 T C 0.413 174.809 174.700 -0.506 0.000 0.995 37 T CA -0.650 61.219 62.100 -0.386 0.000 1.009 37 T CB 0.660 69.338 68.868 -0.316 0.000 0.955 37 T HN 0.215 nan 8.240 nan 0.000 0.452 38 L N 3.369 124.349 121.223 -0.404 0.000 2.416 38 L HA 0.265 4.606 4.340 0.002 0.000 0.272 38 L C -0.119 176.414 176.870 -0.563 0.000 1.161 38 L CA -0.138 54.417 54.840 -0.474 0.000 0.845 38 L CB 0.198 41.922 42.059 -0.558 0.000 1.119 38 L HN 0.754 nan 8.230 nan 0.000 0.464 39 H N 3.178 122.125 119.070 -0.205 0.000 2.860 39 H HA 0.342 4.899 4.556 0.002 0.000 0.312 39 H C -0.596 174.621 175.328 -0.185 0.000 0.995 39 H CA -0.759 55.217 56.048 -0.120 0.000 1.311 39 H CB 1.451 31.165 29.762 -0.081 0.000 1.478 39 H HN 0.321 nan 8.280 nan 0.000 0.508 40 L N 2.601 123.789 121.223 -0.058 0.000 2.479 40 L HA 0.421 4.762 4.340 0.002 0.000 0.249 40 L C 0.400 177.280 176.870 0.017 0.000 1.178 40 L CA 0.143 54.937 54.840 -0.077 0.000 0.811 40 L CB 0.331 42.369 42.059 -0.035 0.000 1.187 40 L HN 0.813 nan 8.230 nan 0.000 0.480 45 A N 3.437 126.196 122.820 -0.101 0.000 3.951 45 A HA 0.654 4.976 4.320 0.002 0.000 0.167 45 A C 0.486 177.792 177.584 -0.465 0.000 1.664 45 A CA -0.160 51.788 52.037 -0.149 0.000 1.093 45 A CB -0.097 18.797 19.000 -0.176 0.000 1.149 45 A HN 0.819 nan 8.150 nan 0.000 0.424 46 I N 1.695 121.784 120.570 -0.802 0.000 2.578 46 I HA -0.019 4.152 4.170 0.002 0.000 0.286 46 I C 0.599 176.294 176.117 -0.704 0.000 1.126 46 I CA 0.149 60.895 61.300 -0.924 0.000 1.380 46 I CB 0.470 37.731 38.000 -1.231 0.000 1.408 46 I HN 0.407 nan 8.210 nan 0.000 0.532 47 L N 7.141 128.209 121.223 -0.258 0.000 2.465 47 L HA 0.117 4.458 4.340 0.002 0.000 0.224 47 L C 0.065 177.025 176.870 0.149 0.000 1.145 47 L CA 0.598 55.457 54.840 0.031 0.000 0.834 47 L CB -0.260 41.895 42.059 0.161 0.000 0.944 47 L HN 0.520 nan 8.230 nan 0.000 0.451 48 F N -0.350 119.624 119.950 0.040 0.000 2.625 48 F HA 0.488 5.016 4.527 0.002 0.000 0.311 48 F C -1.469 174.436 175.800 0.175 0.000 0.999 48 F CA -0.918 57.072 58.000 -0.017 0.000 1.056 48 F CB 0.357 38.999 39.000 -0.596 0.000 1.311 48 F HN -0.263 nan 8.300 nan 0.000 0.548 49 A N 4.436 127.178 122.820 -0.131 0.000 2.454 49 A HA 0.970 5.292 4.320 0.002 0.000 0.302 49 A C -1.535 175.874 177.584 -0.291 0.000 1.079 49 A CA -0.214 51.836 52.037 0.023 0.000 0.731 49 A CB 1.884 21.130 19.000 0.410 0.000 1.299 49 A HN 1.786 nan 8.150 nan 0.000 0.413 50 V N -1.454 118.411 119.914 -0.082 0.000 3.147 50 V HA 0.876 4.998 4.120 0.002 0.000 0.306 50 V C -1.031 174.984 176.094 -0.132 0.000 1.209 50 V CA -0.831 61.400 62.300 -0.115 0.000 1.023 50 V CB 1.386 33.189 31.823 -0.035 0.000 1.059 50 V HN 0.891 nan 8.190 nan 0.000 0.435 51 V N 1.577 121.330 119.914 -0.269 0.000 2.487 51 V HA 0.993 5.115 4.120 0.002 0.000 0.298 51 V C 0.311 176.095 176.094 -0.516 0.000 1.028 51 V CA 0.283 62.224 62.300 -0.598 0.000 0.860 51 V CB 1.078 32.296 31.823 -1.008 0.000 0.991 51 V HN 1.645 nan 8.190 nan 0.000 0.427 52 A N 4.572 127.089 122.820 -0.505 0.000 2.594 52 A HA 0.883 5.205 4.320 0.002 0.000 0.295 52 A C -0.913 176.501 177.584 -0.283 0.000 1.071 52 A CA -0.846 50.993 52.037 -0.330 0.000 0.685 52 A CB 1.954 20.823 19.000 -0.218 0.000 1.285 52 A HN 0.774 nan 8.150 nan 0.000 0.405 53 R N 1.297 121.676 120.500 -0.202 0.000 2.360 53 R HA 0.524 4.865 4.340 0.002 0.000 0.318 53 R C 0.889 177.122 176.300 -0.111 0.000 0.950 53 R CA 0.757 56.773 56.100 -0.139 0.000 0.837 53 R CB 0.914 31.149 30.300 -0.107 0.000 1.165 53 R HN 2.250 nan 8.270 nan 0.000 0.458 54 G N 2.336 111.079 108.800 -0.095 0.000 2.651 54 G HA2 -0.460 3.501 3.960 0.002 0.000 0.315 54 G HA3 -0.460 3.501 3.960 0.002 0.000 0.315 54 G C 0.648 175.491 174.900 -0.095 0.000 1.258 54 G CA 0.863 45.914 45.100 -0.082 0.000 1.002 54 G HN 0.718 nan 8.290 nan 0.000 0.551 55 T N -2.304 112.201 114.554 -0.081 0.000 3.144 55 T HA 0.421 4.772 4.350 0.002 0.000 0.249 55 T C 0.863 175.509 174.700 -0.091 0.000 1.089 55 T CA 1.345 63.399 62.100 -0.076 0.000 0.989 55 T CB 0.119 68.954 68.868 -0.056 0.000 0.992 55 T HN 0.646 nan 8.240 nan 0.000 0.540 56 T N 3.236 117.719 114.554 -0.117 0.000 2.811 56 T HA 0.461 4.812 4.350 0.002 0.000 0.309 56 T C 0.127 174.689 174.700 -0.229 0.000 1.005 56 T CA -0.464 61.542 62.100 -0.157 0.000 0.955 56 T CB 0.036 68.827 68.868 -0.129 0.000 0.970 56 T HN 0.368 nan 8.240 nan 0.000 0.496 57 I N 4.557 124.942 120.570 -0.308 0.000 2.436 57 I HA 0.113 4.285 4.170 0.002 0.000 0.289 57 I C 1.181 176.978 176.117 -0.534 0.000 1.083 57 I CA -0.096 60.980 61.300 -0.373 0.000 1.372 57 I CB 0.934 38.748 38.000 -0.311 0.000 1.408 57 I HN 0.604 nan 8.210 nan 0.000 0.516 58 L N 6.627 127.631 121.223 -0.364 0.000 2.477 58 L HA 0.435 4.776 4.340 0.002 0.000 0.220 58 L C 0.736 177.516 176.870 -0.149 0.000 1.106 58 L CA 0.076 54.757 54.840 -0.265 0.000 0.851 58 L CB -0.214 41.756 42.059 -0.149 0.000 0.994 58 L HN 0.716 nan 8.230 nan 0.000 0.462 59 A N 0.792 123.535 122.820 -0.127 0.000 2.590 59 A HA 0.636 4.957 4.320 0.002 0.000 0.296 59 A C -1.352 176.238 177.584 0.009 0.000 1.050 59 A CA -0.682 51.388 52.037 0.055 0.000 0.697 59 A CB 1.426 20.573 19.000 0.244 0.000 1.277 59 A HN 0.119 nan 8.150 nan 0.000 0.411 60 K N 1.304 121.722 120.400 0.029 0.000 2.575 60 K HA 0.772 5.093 4.320 0.002 0.000 0.279 60 K C -1.755 174.746 176.600 -0.164 0.000 0.969 60 K CA -0.869 55.343 56.287 -0.124 0.000 0.868 60 K CB 1.957 34.383 32.500 -0.124 0.000 1.457 60 K HN 0.812 nan 8.250 nan 0.000 0.426 61 H N 0.261 119.043 119.070 -0.481 0.000 2.966 61 H HA 0.565 5.122 4.556 0.002 0.000 0.347 61 H C -1.842 173.057 175.328 -0.716 0.000 1.048 61 H CA -0.163 55.537 56.048 -0.580 0.000 1.295 61 H CB 2.154 31.500 29.762 -0.693 0.000 1.744 61 H HN 0.916 nan 8.280 nan 0.000 0.513 62 A N 3.070 125.530 122.820 -0.600 0.000 2.299 62 A HA 0.466 4.788 4.320 0.002 0.000 0.332 62 A C -0.351 177.084 177.584 -0.249 0.000 1.131 62 A CA -0.638 51.242 52.037 -0.261 0.000 0.844 62 A CB 1.091 20.042 19.000 -0.082 0.000 1.251 62 A HN 0.800 nan 8.150 nan 0.000 0.486 63 W N -0.154 121.130 121.300 -0.027 0.000 2.304 63 W HA 0.318 4.979 4.660 0.002 0.000 0.326 63 W C -0.113 176.434 176.519 0.047 0.000 0.920 63 W CA 0.365 57.737 57.345 0.045 0.000 1.518 63 W CB 0.565 30.032 29.460 0.012 0.000 1.112 63 W HN 1.158 nan 8.180 nan 0.000 0.528 64 C N -2.013 117.425 119.300 0.230 0.000 3.293 64 C HA 0.858 5.319 4.460 0.002 0.000 0.352 64 C C 0.019 175.193 174.990 0.307 0.000 1.607 64 C CA -0.178 58.984 59.018 0.240 0.000 1.129 64 C CB 0.827 28.731 27.740 0.274 0.000 1.854 64 C HN 0.109 nan 8.230 nan 0.000 0.414 65 G N -0.622 108.375 108.800 0.329 0.000 2.619 65 G HA2 1.031 4.992 3.960 0.002 0.000 0.296 65 G HA3 1.031 4.992 3.960 0.002 0.000 0.296 65 G C -0.212 174.806 174.900 0.197 0.000 1.334 65 G CA -0.015 45.269 45.100 0.307 0.000 0.934 65 G HN 2.844 nan 8.290 nan 0.000 0.476 66 G N 0.256 109.111 108.800 0.092 0.000 2.340 66 G HA2 0.297 4.258 3.960 0.002 0.000 0.282 66 G HA3 0.297 4.258 3.960 0.002 0.000 0.282 66 G C -0.414 174.348 174.900 -0.230 0.000 1.312 66 G CA -0.031 44.971 45.100 -0.165 0.000 0.942 66 G HN 1.358 nan 8.290 nan 0.000 0.495 67 N N 0.433 118.906 118.700 -0.379 0.000 2.575 67 N HA 0.287 5.028 4.740 0.002 0.000 0.275 67 N C 1.033 176.361 175.510 -0.303 0.000 1.202 67 N CA -0.390 52.522 53.050 -0.231 0.000 0.945 67 N CB -0.392 38.007 38.487 -0.148 0.000 1.247 67 N HN 0.377 nan 8.380 nan 0.000 0.510 68 F N 0.685 120.442 119.950 -0.321 0.000 2.069 68 F HA -0.119 4.409 4.527 0.002 0.000 0.298 68 F C 2.094 177.578 175.800 -0.525 0.000 1.113 68 F CA 1.099 58.713 58.000 -0.643 0.000 1.214 68 F CB -0.259 37.920 39.000 -1.369 0.000 0.978 68 F HN 0.090 nan 8.300 nan 0.000 0.474 69 L N -0.074 121.113 121.223 -0.059 0.000 1.989 69 L HA -0.262 4.079 4.340 0.002 0.000 0.211 69 L C 2.534 179.414 176.870 0.017 0.000 1.071 69 L CA 1.963 56.848 54.840 0.076 0.000 0.749 69 L CB -0.711 41.451 42.059 0.171 0.000 0.890 69 L HN 0.202 nan 8.230 nan 0.000 0.431 70 E N -0.209 119.980 120.200 -0.018 0.000 2.077 70 E HA -0.197 4.154 4.350 0.002 0.000 0.193 70 E C 2.166 178.727 176.600 -0.066 0.000 0.989 70 E CA 1.517 57.897 56.400 -0.032 0.000 0.800 70 E CB 0.106 29.784 29.700 -0.038 0.000 0.746 70 E HN 0.247 nan 8.360 nan 0.000 0.452 71 V N 0.600 120.453 119.914 -0.102 0.000 2.270 71 V HA -0.240 3.882 4.120 0.002 0.000 0.245 71 V C 2.407 178.443 176.094 -0.097 0.000 1.043 71 V CA 2.164 64.391 62.300 -0.122 0.000 1.014 71 V CB -0.829 30.914 31.823 -0.133 0.000 0.645 71 V HN 0.389 nan 8.190 nan 0.000 0.447 72 T N -0.365 114.168 114.554 -0.035 0.000 2.685 72 T HA -0.233 4.118 4.350 0.002 0.000 0.268 72 T C 1.876 176.569 174.700 -0.011 0.000 1.034 72 T CA 1.685 63.803 62.100 0.030 0.000 1.149 72 T CB -0.275 68.676 68.868 0.137 0.000 0.860 72 T HN 0.459 nan 8.240 nan 0.000 0.449 73 E N 1.250 121.442 120.200 -0.014 0.000 2.072 73 E HA -0.108 4.244 4.350 0.002 0.000 0.191 73 E C 2.431 178.990 176.600 -0.069 0.000 0.985 73 E CA 1.000 57.383 56.400 -0.027 0.000 0.801 73 E CB -0.313 29.381 29.700 -0.010 0.000 0.750 73 E HN 0.642 nan 8.360 nan 0.000 0.452 74 Q N 0.063 119.809 119.800 -0.090 0.000 2.181 74 Q HA -0.116 4.226 4.340 0.002 0.000 0.205 74 Q C 2.267 178.170 176.000 -0.163 0.000 0.980 74 Q CA 0.986 56.716 55.803 -0.121 0.000 0.862 74 Q CB -0.117 28.538 28.738 -0.139 0.000 0.905 74 Q HN 0.330 nan 8.270 nan 0.000 0.429 75 I N -0.033 120.424 120.570 -0.189 0.000 2.339 75 I HA -0.213 3.958 4.170 0.002 0.000 0.245 75 I C 2.003 178.002 176.117 -0.196 0.000 1.096 75 I CA 0.705 61.858 61.300 -0.245 0.000 1.408 75 I CB -0.096 37.733 38.000 -0.286 0.000 1.092 75 I HN 0.148 nan 8.210 nan 0.000 0.423 76 L N 0.766 121.902 121.223 -0.144 0.000 2.191 76 L HA -0.181 4.160 4.340 0.002 0.000 0.212 76 L C 2.749 179.544 176.870 -0.124 0.000 1.103 76 L CA 1.060 55.816 54.840 -0.139 0.000 0.769 76 L CB -0.574 41.427 42.059 -0.097 0.000 0.908 76 L HN 0.252 nan 8.230 nan 0.000 0.438 77 A N -0.380 122.374 122.820 -0.109 0.000 1.969 77 A HA -0.156 4.166 4.320 0.002 0.000 0.218 77 A C 2.241 179.772 177.584 -0.088 0.000 1.169 77 A CA 1.374 53.358 52.037 -0.088 0.000 0.635 77 A CB -0.119 18.833 19.000 -0.081 0.000 0.810 77 A HN 0.316 nan 8.150 nan 0.000 0.445 78 K N -1.045 119.289 120.400 -0.110 0.000 2.360 78 K HA 0.324 4.646 4.320 0.002 0.000 0.196 78 K C -0.280 176.272 176.600 -0.079 0.000 1.049 78 K CA -0.204 56.028 56.287 -0.093 0.000 1.049 78 K CB 0.392 32.827 32.500 -0.109 0.000 0.881 78 K HN 0.407 nan 8.250 nan 0.000 0.542 79 I N 4.743 125.245 120.570 -0.113 0.000 2.556 79 I HA 0.017 4.188 4.170 0.002 0.000 0.284 79 I C -1.748 174.338 176.117 -0.052 0.000 1.114 79 I CA -1.565 59.671 61.300 -0.107 0.000 1.418 79 I CB 0.441 38.260 38.000 -0.301 0.000 1.394 79 I HN -0.027 nan 8.210 nan 0.000 0.552 80 P HA 0.140 nan 4.420 nan 0.000 0.278 80 P C 0.108 177.430 177.300 0.035 0.000 1.266 80 P CA -0.491 62.627 63.100 0.031 0.000 0.807 80 P CB 0.942 32.681 31.700 0.065 0.000 1.094 81 S N -2.246 113.474 115.700 0.033 0.000 2.575 81 S HA 0.058 4.529 4.470 0.002 0.000 0.215 81 S C 0.433 175.071 174.600 0.064 0.000 0.966 81 S CA -0.205 58.016 58.200 0.035 0.000 0.911 81 S CB -0.581 62.630 63.200 0.017 0.000 0.780 81 S HN 0.384 nan 8.310 nan 0.000 0.514 82 E N 3.056 123.302 120.200 0.076 0.000 2.481 82 E HA 0.117 4.468 4.350 0.002 0.000 0.263 82 E C 0.096 176.764 176.600 0.114 0.000 0.992 82 E CA 0.154 56.605 56.400 0.085 0.000 0.938 82 E CB 0.100 29.848 29.700 0.081 0.000 0.933 82 E HN 0.396 nan 8.360 nan 0.000 0.453 83 N N 2.697 121.454 118.700 0.096 0.000 2.407 83 N HA 0.001 4.743 4.740 0.002 0.000 0.250 83 N C -0.335 175.242 175.510 0.111 0.000 1.236 83 N CA 0.604 53.718 53.050 0.107 0.000 0.879 83 N CB 0.317 38.850 38.487 0.077 0.000 1.088 83 N HN 0.345 nan 8.380 nan 0.000 0.450 84 N N 0.790 119.565 118.700 0.126 0.000 4.310 84 N HA 0.198 4.939 4.740 0.002 0.000 0.212 84 N C -2.198 173.329 175.510 0.029 0.000 1.277 84 N CA -0.404 52.699 53.050 0.088 0.000 0.854 84 N CB 1.033 39.606 38.487 0.144 0.000 1.480 84 N HN 0.378 nan 8.380 nan 0.000 0.489 85 K N 0.931 121.259 120.400 -0.120 0.000 2.525 85 K HA 0.736 5.057 4.320 0.002 0.000 0.254 85 K C -1.628 174.757 176.600 -0.357 0.000 0.934 85 K CA -0.737 55.420 56.287 -0.216 0.000 0.802 85 K CB 2.570 34.971 32.500 -0.166 0.000 1.295 85 K HN 0.394 nan 8.250 nan 0.000 0.433 86 L N 0.266 121.217 121.223 -0.454 0.000 2.775 86 L HA 0.482 4.823 4.340 0.002 0.000 0.263 86 L C -1.641 175.185 176.870 -0.072 0.000 1.017 86 L CA -0.062 54.560 54.840 -0.364 0.000 0.891 86 L CB 2.637 44.367 42.059 -0.547 0.000 1.482 86 L HN 0.655 nan 8.230 nan 0.000 0.410 87 T N 1.355 115.884 114.554 -0.041 0.000 2.861 87 T HA 0.661 5.012 4.350 0.002 0.000 0.287 87 T C -1.358 173.267 174.700 -0.125 0.000 1.003 87 T CA -0.161 61.969 62.100 0.050 0.000 0.977 87 T CB 0.943 69.912 68.868 0.169 0.000 0.996 87 T HN 0.308 nan 8.240 nan 0.000 0.448 88 Y N 1.226 121.647 120.300 0.201 0.000 2.496 88 Y HA 0.602 5.153 4.550 0.002 0.000 0.331 88 Y C 0.802 176.858 175.900 0.259 0.000 1.140 88 Y CA -0.791 57.424 58.100 0.190 0.000 1.166 88 Y CB 1.647 40.183 38.460 0.126 0.000 1.249 88 Y HN 0.622 nan 8.280 nan 0.000 0.479 89 S N 1.625 117.576 115.700 0.418 0.000 2.561 89 S HA 0.492 4.963 4.470 0.002 0.000 0.303 89 S C -1.610 173.211 174.600 0.369 0.000 1.110 89 S CA -0.574 57.829 58.200 0.337 0.000 1.034 89 S CB 1.250 64.565 63.200 0.193 0.000 1.010 89 S HN 0.823 nan 8.310 nan 0.000 0.482 90 H N 1.648 120.922 119.070 0.340 0.000 2.856 90 H HA 0.446 5.003 4.556 0.002 0.000 0.355 90 H C 1.171 176.628 175.328 0.215 0.000 1.079 90 H CA 0.513 56.707 56.048 0.243 0.000 1.240 90 H CB 1.323 31.212 29.762 0.212 0.000 1.701 90 H HN 1.044 nan 8.280 nan 0.000 0.527 91 G N 4.505 113.237 108.800 -0.114 0.000 2.738 91 G HA2 -0.481 3.480 3.960 0.002 0.000 0.391 91 G HA3 -0.481 3.480 3.960 0.002 0.000 0.391 91 G C 1.077 175.981 174.900 0.007 0.000 1.049 91 G CA 1.106 46.191 45.100 -0.025 0.000 0.855 91 G HN 0.770 nan 8.290 nan 0.000 0.757 92 N N -0.084 118.576 118.700 -0.067 0.000 2.409 92 N HA 0.045 4.786 4.740 0.002 0.000 0.179 92 N C 0.564 175.824 175.510 -0.417 0.000 1.032 92 N CA 1.227 54.072 53.050 -0.341 0.000 0.898 92 N CB 0.094 38.196 38.487 -0.642 0.000 0.971 92 N HN 0.583 nan 8.380 nan 0.000 0.441 93 Y N 0.043 120.381 120.300 0.063 0.000 2.631 93 Y HA 0.608 5.159 4.550 0.002 0.000 0.328 93 Y C 0.141 176.061 175.900 0.034 0.000 1.118 93 Y CA -1.034 57.053 58.100 -0.021 0.000 1.206 93 Y CB 1.248 39.597 38.460 -0.186 0.000 1.337 93 Y HN -0.307 nan 8.280 nan 0.000 0.515 94 L N 1.458 122.723 121.223 0.071 0.000 2.386 94 L HA 0.524 4.865 4.340 0.002 0.000 0.271 94 L C -1.563 175.146 176.870 -0.268 0.000 0.993 94 L CA -0.618 54.245 54.840 0.038 0.000 0.819 94 L CB 1.764 43.800 42.059 -0.039 0.000 1.294 94 L HN 0.490 nan 8.230 nan 0.000 0.414 95 F N 1.272 121.203 119.950 -0.033 0.000 2.402 95 F HA 0.443 4.972 4.527 0.003 0.000 0.355 95 F C 0.317 176.107 175.800 -0.017 0.000 1.123 95 F CA -0.791 57.226 58.000 0.028 0.000 1.021 95 F CB 0.872 39.979 39.000 0.179 0.000 1.160 95 F HN 0.366 nan 8.300 nan 0.000 0.451 96 H N 3.474 122.717 119.070 0.290 0.000 2.457 96 H HA 0.362 4.919 4.556 0.002 0.000 0.335 96 H C -1.110 174.333 175.328 0.193 0.000 1.115 96 H CA -0.678 55.426 56.048 0.093 0.000 1.219 96 H CB 2.090 31.636 29.762 -0.361 0.000 1.471 96 H HN 0.776 nan 8.280 nan 0.000 0.491 97 Y N 0.254 120.705 120.300 0.251 0.000 2.544 97 Y HA 0.574 5.125 4.550 0.002 0.000 0.342 97 Y C -1.680 174.429 175.900 0.350 0.000 1.062 97 Y CA -1.101 57.148 58.100 0.249 0.000 1.023 97 Y CB 1.172 39.777 38.460 0.242 0.000 1.308 97 Y HN 0.392 nan 8.280 nan 0.000 0.457 98 I N 4.132 124.970 120.570 0.448 0.000 2.404 98 I HA 0.440 4.612 4.170 0.002 0.000 0.293 98 I C -0.739 175.682 176.117 0.507 0.000 0.992 98 I CA -0.853 60.676 61.300 0.382 0.000 1.149 98 I CB 1.531 39.685 38.000 0.256 0.000 1.315 98 I HN 0.887 nan 8.210 nan 0.000 0.446 99 C N 5.915 125.481 119.300 0.444 0.000 2.417 99 C HA 0.725 5.187 4.460 0.002 0.000 0.324 99 C C -0.550 174.593 174.990 0.254 0.000 1.240 99 C CA -0.112 59.120 59.018 0.358 0.000 1.632 99 C CB 1.175 29.109 27.740 0.324 0.000 2.241 99 C HN 0.864 nan 8.230 nan 0.000 0.499 100 Q N 3.384 123.334 119.800 0.250 0.000 2.280 100 Q HA 0.351 4.692 4.340 0.002 0.000 0.259 100 Q C -0.360 175.742 176.000 0.172 0.000 0.964 100 Q CA 0.084 55.999 55.803 0.187 0.000 0.844 100 Q CB 1.002 29.845 28.738 0.176 0.000 1.334 100 Q HN 0.850 nan 8.270 nan 0.000 0.423 101 D N 3.751 124.221 120.400 0.116 0.000 3.012 101 D HA -0.247 4.395 4.640 0.002 0.000 0.222 101 D C -0.357 175.986 176.300 0.073 0.000 1.167 101 D CA 1.377 55.432 54.000 0.092 0.000 0.854 101 D CB -0.373 40.487 40.800 0.100 0.000 1.107 101 D HN 0.932 nan 8.370 nan 0.000 0.421 102 R N -2.484 118.057 120.500 0.069 0.000 3.728 102 R HA -0.196 4.145 4.340 0.002 0.000 0.478 102 R C -0.043 176.257 176.300 0.000 0.000 0.932 102 R CA 1.016 57.136 56.100 0.033 0.000 1.317 102 R CB -1.345 28.965 30.300 0.017 0.000 1.987 102 R HN 0.239 nan 8.270 nan 0.000 0.509 103 I N 2.200 122.781 120.570 0.018 0.000 2.304 103 I HA 0.206 4.377 4.170 0.002 0.000 0.291 103 I C 0.901 176.936 176.117 -0.137 0.000 1.018 103 I CA -0.955 60.278 61.300 -0.112 0.000 1.260 103 I CB 1.199 39.130 38.000 -0.116 0.000 1.390 103 I HN -0.196 nan 8.210 nan 0.000 0.475 104 V N 8.169 127.940 119.914 -0.239 0.000 2.488 104 V HA 0.167 4.288 4.120 0.002 0.000 0.277 104 V C -0.558 175.315 176.094 -0.367 0.000 1.046 104 V CA -0.409 61.804 62.300 -0.144 0.000 0.986 104 V CB 0.144 31.893 31.823 -0.123 0.000 0.989 104 V HN 0.391 nan 8.190 nan 0.000 0.475 105 Y N 5.646 125.955 120.300 0.015 0.000 2.334 105 Y HA 0.721 5.272 4.550 0.002 0.000 0.336 105 Y C -0.147 175.800 175.900 0.079 0.000 0.960 105 Y CA -0.705 57.379 58.100 -0.026 0.000 1.164 105 Y CB 1.415 39.829 38.460 -0.076 0.000 1.155 105 Y HN 0.556 nan 8.280 nan 0.000 0.478 106 L N 4.768 126.105 121.223 0.192 0.000 2.388 106 L HA 0.928 5.269 4.340 0.002 0.000 0.264 106 L C -1.024 176.008 176.870 0.269 0.000 0.998 106 L CA -0.580 54.419 54.840 0.266 0.000 0.817 106 L CB 1.604 43.821 42.059 0.264 0.000 1.338 106 L HN 0.917 nan 8.230 nan 0.000 0.414 107 C N 2.462 121.941 119.300 0.298 0.000 3.173 107 C HA 0.709 5.170 4.460 0.002 0.000 0.310 107 C C -0.787 174.341 174.990 0.231 0.000 1.306 107 C CA -0.974 58.213 59.018 0.281 0.000 1.426 107 C CB 0.907 28.794 27.740 0.244 0.000 1.800 107 C HN 0.751 nan 8.230 nan 0.000 0.470 108 I N 2.757 123.414 120.570 0.145 0.000 2.465 108 I HA 0.711 4.883 4.170 0.002 0.000 0.291 108 I C 0.594 176.660 176.117 -0.085 0.000 1.014 108 I CA 0.048 61.313 61.300 -0.058 0.000 1.093 108 I CB 2.351 40.296 38.000 -0.093 0.000 1.267 108 I HN 1.077 nan 8.210 nan 0.000 0.431 109 T N 0.467 114.968 114.554 -0.088 0.000 2.626 109 T HA 0.571 4.923 4.350 0.002 0.000 0.279 109 T C -1.202 173.598 174.700 0.166 0.000 0.983 109 T CA -0.758 61.317 62.100 -0.043 0.000 1.059 109 T CB 1.922 70.688 68.868 -0.171 0.000 1.396 109 T HN 0.546 nan 8.240 nan 0.000 0.519 110 D N -0.936 119.578 120.400 0.189 0.000 2.467 110 D HA 0.331 4.972 4.640 0.002 0.000 0.245 110 D C 0.768 177.123 176.300 0.092 0.000 1.038 110 D CA -0.555 53.512 54.000 0.112 0.000 1.038 110 D CB 0.400 41.163 40.800 -0.062 0.000 1.278 110 D HN 0.549 nan 8.370 nan 0.000 0.564 111 D N -0.059 120.339 120.400 -0.004 0.000 2.347 111 D HA -0.334 4.307 4.640 0.002 0.000 0.189 111 D C 1.041 177.389 176.300 0.080 0.000 1.020 111 D CA 2.293 56.311 54.000 0.030 0.000 0.875 111 D CB -0.280 40.502 40.800 -0.029 0.000 0.928 111 D HN 0.532 nan 8.370 nan 0.000 0.454 112 D N -1.954 118.489 120.400 0.072 0.000 2.317 112 D HA -0.043 4.599 4.640 0.002 0.000 0.211 112 D C 0.378 176.746 176.300 0.114 0.000 0.966 112 D CA -0.209 53.834 54.000 0.072 0.000 0.876 112 D CB -0.304 40.517 40.800 0.036 0.000 0.927 112 D HN 0.186 nan 8.370 nan 0.000 0.519 113 F N 1.792 121.765 119.950 0.038 0.000 2.628 113 F HA 0.026 4.554 4.527 0.002 0.000 0.362 113 F C 0.611 176.432 175.800 0.036 0.000 1.148 113 F CA 0.141 58.158 58.000 0.028 0.000 1.352 113 F CB 0.510 39.533 39.000 0.038 0.000 1.081 113 F HN -0.150 nan 8.300 nan 0.000 0.605 114 E N 5.394 125.182 120.200 -0.687 0.000 1.944 114 E HA 0.040 4.391 4.350 0.002 0.000 0.272 114 E C 0.874 177.365 176.600 -0.181 0.000 1.195 114 E CA -0.021 56.140 56.400 -0.398 0.000 0.926 114 E CB 0.300 29.747 29.700 -0.422 0.000 1.051 114 E HN 0.566 nan 8.360 nan 0.000 0.404 115 R N 1.253 121.801 120.500 0.080 0.000 2.388 115 R HA -0.180 4.162 4.340 0.002 0.000 0.233 115 R C 1.659 178.091 176.300 0.220 0.000 1.156 115 R CA 1.351 57.587 56.100 0.228 0.000 1.036 115 R CB -0.205 30.285 30.300 0.316 0.000 0.847 115 R HN 0.403 nan 8.270 nan 0.000 0.483 116 S N -0.024 115.731 115.700 0.091 0.000 2.421 116 S HA -0.012 4.460 4.470 0.002 0.000 0.224 116 S C 1.897 176.567 174.600 0.115 0.000 1.035 116 S CA 0.013 58.273 58.200 0.101 0.000 0.953 116 S CB 0.012 63.222 63.200 0.017 0.000 0.810 116 S HN 0.269 nan 8.310 nan 0.000 0.497 117 R N 1.537 122.065 120.500 0.046 0.000 2.062 117 R HA 0.137 4.478 4.340 0.002 0.000 0.226 117 R C 2.570 178.992 176.300 0.203 0.000 1.125 117 R CA 1.006 57.164 56.100 0.097 0.000 0.966 117 R CB -0.840 29.467 30.300 0.012 0.000 0.861 117 R HN 0.407 nan 8.270 nan 0.000 0.433 118 A N 1.042 124.025 122.820 0.272 0.000 1.920 118 A HA -0.285 4.037 4.320 0.002 0.000 0.229 118 A C 1.964 179.508 177.584 -0.067 0.000 1.516 118 A CA 2.328 54.337 52.037 -0.046 0.000 0.714 118 A CB -1.301 17.298 19.000 -0.668 0.000 0.845 118 A HN 0.445 nan 8.150 nan 0.000 0.493 119 F N 0.692 120.676 119.950 0.057 0.000 2.407 119 F HA -0.092 4.436 4.527 0.002 0.000 0.299 119 F C 2.838 178.668 175.800 0.050 0.000 1.097 119 F CA 1.307 59.337 58.000 0.050 0.000 1.422 119 F CB -0.158 38.855 39.000 0.022 0.000 1.067 119 F HN 0.377 nan 8.300 nan 0.000 0.539 120 S N 0.097 115.925 115.700 0.213 0.000 2.371 120 S HA -0.210 4.261 4.470 0.002 0.000 0.224 120 S C 1.932 176.625 174.600 0.155 0.000 1.029 120 S CA 0.618 58.907 58.200 0.148 0.000 0.978 120 S CB -1.273 61.998 63.200 0.119 0.000 0.833 120 S HN 0.332 nan 8.310 nan 0.000 0.466 121 F N 3.348 123.312 119.950 0.023 0.000 2.027 121 F HA -0.109 4.419 4.527 0.003 0.000 0.297 121 F C 1.935 177.743 175.800 0.014 0.000 1.129 121 F CA 1.418 59.420 58.000 0.003 0.000 1.195 121 F CB -0.930 38.049 39.000 -0.034 0.000 0.960 121 F HN 0.132 nan 8.300 nan 0.000 0.485 122 L N 0.271 121.296 121.223 -0.330 0.000 2.187 122 L HA -0.271 4.070 4.340 0.002 0.000 0.213 122 L C 2.311 179.027 176.870 -0.257 0.000 1.100 122 L CA 1.240 55.841 54.840 -0.399 0.000 0.765 122 L CB -0.898 41.071 42.059 -0.149 0.000 0.904 122 L HN 0.302 nan 8.230 nan 0.000 0.437 123 N N -0.082 118.551 118.700 -0.112 0.000 2.216 123 N HA -0.183 4.558 4.740 0.002 0.000 0.183 123 N C 1.834 177.288 175.510 -0.092 0.000 1.017 123 N CA 1.250 54.254 53.050 -0.077 0.000 0.861 123 N CB 0.040 38.533 38.487 0.010 0.000 0.986 123 N HN 0.505 nan 8.380 nan 0.000 0.428 124 E N 1.144 121.304 120.200 -0.066 0.000 2.072 124 E HA -0.083 4.268 4.350 0.002 0.000 0.190 124 E C 1.832 178.417 176.600 -0.025 0.000 0.982 124 E CA 0.815 57.202 56.400 -0.023 0.000 0.803 124 E CB -0.167 29.550 29.700 0.028 0.000 0.755 124 E HN -0.045 nan 8.360 nan 0.000 0.453 125 V N 2.255 122.105 119.914 -0.107 0.000 2.252 125 V HA -0.303 3.818 4.120 0.002 0.000 0.249 125 V C 2.666 178.772 176.094 0.020 0.000 1.056 125 V CA 2.295 64.596 62.300 0.002 0.000 1.022 125 V CB -0.660 31.037 31.823 -0.211 0.000 0.641 125 V HN 0.282 nan 8.190 nan 0.000 0.445 126 K N 0.047 120.226 120.400 -0.369 0.000 2.030 126 K HA -0.313 4.008 4.320 0.002 0.000 0.222 126 K C 2.223 178.732 176.600 -0.152 0.000 1.056 126 K CA 2.444 58.335 56.287 -0.660 0.000 0.957 126 K CB -0.338 31.855 32.500 -0.512 0.000 0.727 126 K HN 0.487 nan 8.250 nan 0.000 0.452 127 K N 0.234 120.602 120.400 -0.053 0.000 2.057 127 K HA -0.113 4.208 4.320 0.002 0.000 0.206 127 K C 2.224 178.885 176.600 0.103 0.000 1.050 127 K CA 1.180 57.481 56.287 0.024 0.000 0.935 127 K CB -0.174 32.331 32.500 0.008 0.000 0.715 127 K HN 0.106 nan 8.250 nan 0.000 0.439 128 R N -0.217 120.384 120.500 0.168 0.000 2.139 128 R HA -0.156 4.185 4.340 0.002 0.000 0.243 128 R C 2.021 178.545 176.300 0.374 0.000 1.145 128 R CA 1.566 57.832 56.100 0.277 0.000 0.976 128 R CB -0.250 30.251 30.300 0.334 0.000 0.866 128 R HN 0.182 nan 8.270 nan 0.000 0.449 129 F N 0.753 120.835 119.950 0.221 0.000 2.374 129 F HA -0.005 4.523 4.527 0.002 0.000 0.291 129 F C 2.108 177.983 175.800 0.126 0.000 1.084 129 F CA 0.834 58.880 58.000 0.076 0.000 1.413 129 F CB 0.234 39.221 39.000 -0.021 0.000 1.099 129 F HN -0.122 nan 8.300 nan 0.000 0.534 130 Q N -0.401 119.570 119.800 0.286 0.000 2.224 130 Q HA -0.148 4.194 4.340 0.002 0.000 0.203 130 Q C 2.074 178.096 176.000 0.037 0.000 0.970 130 Q CA 2.118 58.017 55.803 0.161 0.000 0.865 130 Q CB -0.297 28.526 28.738 0.141 0.000 0.922 130 Q HN 0.517 nan 8.270 nan 0.000 0.445 131 T N -2.059 112.500 114.554 0.008 0.000 2.732 131 T HA -0.088 4.263 4.350 0.002 0.000 0.261 131 T C 2.010 176.623 174.700 -0.145 0.000 1.040 131 T CA 1.540 63.612 62.100 -0.046 0.000 1.145 131 T CB -0.744 68.113 68.868 -0.020 0.000 0.866 131 T HN 0.111 nan 8.240 nan 0.000 0.427 132 T N 0.858 115.236 114.554 -0.293 0.000 2.737 132 T HA 0.015 4.366 4.350 0.002 0.000 0.265 132 T C 1.542 175.896 174.700 -0.577 0.000 1.038 132 T CA 1.392 63.142 62.100 -0.583 0.000 1.144 132 T CB -0.442 67.733 68.868 -1.155 0.000 0.866 132 T HN 0.615 nan 8.240 nan 0.000 0.434 133 Y N 0.341 120.469 120.300 -0.288 0.000 2.558 133 Y HA 0.387 4.938 4.550 0.002 0.000 0.273 133 Y C 2.327 178.120 175.900 -0.179 0.000 1.100 133 Y CA -0.222 57.685 58.100 -0.321 0.000 1.276 133 Y CB -0.513 37.548 38.460 -0.665 0.000 1.196 133 Y HN 0.331 nan 8.280 nan 0.000 0.527 134 G N 0.887 109.692 108.800 0.009 0.000 2.752 134 G HA2 -0.460 3.502 3.960 0.002 0.000 0.349 134 G HA3 -0.460 3.502 3.960 0.002 0.000 0.349 134 G C 1.648 176.579 174.900 0.051 0.000 1.181 134 G CA 1.393 46.515 45.100 0.038 0.000 0.949 134 G HN 0.333 nan 8.290 nan 0.000 0.562 135 S N 0.583 116.301 115.700 0.030 0.000 2.406 135 S HA -0.020 4.451 4.470 0.002 0.000 0.228 135 S C 2.359 176.974 174.600 0.024 0.000 1.020 135 S CA 1.495 59.712 58.200 0.029 0.000 0.965 135 S CB -0.223 62.988 63.200 0.018 0.000 0.798 135 S HN 0.540 nan 8.310 nan 0.000 0.488 136 R N 1.177 121.688 120.500 0.019 0.000 2.174 136 R HA -0.176 4.165 4.340 0.002 0.000 0.253 136 R C 2.281 178.578 176.300 -0.005 0.000 1.165 136 R CA 1.475 57.577 56.100 0.004 0.000 0.984 136 R CB -0.478 29.825 30.300 0.005 0.000 0.873 136 R HN 0.391 nan 8.270 nan 0.000 0.456 137 A N 0.535 123.367 122.820 0.020 0.000 2.066 137 A HA -0.116 4.205 4.320 0.002 0.000 0.218 137 A C 1.806 179.393 177.584 0.006 0.000 1.157 137 A CA 0.884 52.942 52.037 0.035 0.000 0.670 137 A CB -0.046 19.033 19.000 0.132 0.000 0.804 137 A HN 0.127 nan 8.150 nan 0.000 0.453 138 Q N -0.469 119.337 119.800 0.010 0.000 2.369 138 Q HA -0.059 4.282 4.340 0.002 0.000 0.206 138 Q C 1.859 177.853 176.000 -0.011 0.000 0.963 138 Q CA 1.856 57.660 55.803 0.000 0.000 0.894 138 Q CB -0.339 28.404 28.738 0.008 0.000 0.965 138 Q HN 0.868 nan 8.270 nan 0.000 0.475 139 T N -4.734 109.812 114.554 -0.013 0.000 2.966 139 T HA 0.481 4.832 4.350 0.002 0.000 0.254 139 T C 0.838 175.523 174.700 -0.025 0.000 0.961 139 T CA 0.236 62.326 62.100 -0.016 0.000 0.915 139 T CB -0.011 68.851 68.868 -0.009 0.000 1.186 139 T HN 0.110 nan 8.240 nan 0.000 0.505 140 A N 1.960 124.760 122.820 -0.034 0.000 2.492 140 A HA 0.556 4.877 4.320 0.002 0.000 0.236 140 A C 0.354 177.907 177.584 -0.051 0.000 1.078 140 A CA -0.244 51.766 52.037 -0.045 0.000 0.773 140 A CB -0.236 18.722 19.000 -0.071 0.000 1.023 140 A HN 0.583 nan 8.150 nan 0.000 0.504 141 L N 1.550 122.748 121.223 -0.041 0.000 2.453 141 L HA 0.282 4.624 4.340 0.002 0.000 0.261 141 L C -1.875 174.952 176.870 -0.071 0.000 1.179 141 L CA -1.839 52.981 54.840 -0.034 0.000 0.813 141 L CB 0.231 42.291 42.059 0.002 0.000 1.110 141 L HN 0.444 nan 8.230 nan 0.000 0.466 142 P HA -0.109 nan 4.420 nan 0.000 0.261 142 P C -0.741 176.480 177.300 -0.132 0.000 1.165 142 P CA 0.501 63.450 63.100 -0.253 0.000 0.759 142 P CB 0.008 31.628 31.700 -0.132 0.000 0.772 143 Y N 0.205 120.488 120.300 -0.028 0.000 4.916 143 Y HA -0.331 4.220 4.550 0.003 0.000 0.247 143 Y C 1.975 177.859 175.900 -0.027 0.000 0.962 143 Y CA 0.899 58.986 58.100 -0.021 0.000 1.933 143 Y CB -2.819 35.633 38.460 -0.014 0.000 1.451 143 Y HN 0.460 nan 8.280 nan 0.000 0.539 144 A N -0.322 122.513 122.820 0.025 0.000 2.093 144 A HA -0.195 4.126 4.320 0.002 0.000 0.222 144 A C 1.900 179.454 177.584 -0.050 0.000 1.162 144 A CA 2.388 54.419 52.037 -0.009 0.000 0.655 144 A CB -0.420 18.549 19.000 -0.051 0.000 0.805 144 A HN 0.512 nan 8.150 nan 0.000 0.461 145 M N -1.554 117.997 119.600 -0.082 0.000 2.313 145 M HA 0.203 4.684 4.480 0.002 0.000 0.273 145 M C 1.335 177.692 176.300 0.095 0.000 1.049 145 M CA 0.094 55.317 55.300 -0.127 0.000 1.004 145 M CB 0.074 32.383 32.600 -0.485 0.000 1.461 145 M HN 0.411 nan 8.290 nan 0.000 0.514 146 N N 0.701 119.479 118.700 0.129 0.000 2.007 146 N HA -0.200 4.541 4.740 0.002 0.000 0.197 146 N C 1.786 177.383 175.510 0.144 0.000 1.050 146 N CA 2.433 55.587 53.050 0.172 0.000 0.856 146 N CB -0.135 38.482 38.487 0.216 0.000 1.050 146 N HN 0.392 nan 8.380 nan 0.000 0.423 147 S N -0.481 115.282 115.700 0.105 0.000 2.365 147 S HA -0.215 4.256 4.470 0.002 0.000 0.225 147 S C 1.834 176.496 174.600 0.104 0.000 1.039 147 S CA 1.473 59.719 58.200 0.077 0.000 1.033 147 S CB -0.647 62.586 63.200 0.055 0.000 0.887 147 S HN 0.530 nan 8.310 nan 0.000 0.447 148 E N 0.478 120.766 120.200 0.148 0.000 1.983 148 E HA -0.051 4.300 4.350 0.002 0.000 0.202 148 E C 1.631 178.375 176.600 0.240 0.000 0.944 148 E CA 0.818 57.333 56.400 0.192 0.000 0.903 148 E CB -0.513 29.345 29.700 0.262 0.000 0.843 148 E HN 0.382 nan 8.360 nan 0.000 0.542 149 F N 1.143 121.216 119.950 0.205 0.000 2.269 149 F HA -0.311 4.218 4.527 0.003 0.000 0.300 149 F C 2.515 178.418 175.800 0.172 0.000 1.035 149 F CA 1.726 59.872 58.000 0.244 0.000 1.373 149 F CB -0.371 38.850 39.000 0.369 0.000 1.094 149 F HN 0.086 nan 8.300 nan 0.000 0.535 150 S N -0.717 115.085 115.700 0.170 0.000 2.356 150 S HA -0.202 4.269 4.470 0.002 0.000 0.223 150 S C 2.364 176.972 174.600 0.013 0.000 1.032 150 S CA 1.745 59.997 58.200 0.087 0.000 1.005 150 S CB -0.596 62.649 63.200 0.076 0.000 0.867 150 S HN 0.586 nan 8.310 nan 0.000 0.449 151 S N 1.168 116.869 115.700 0.001 0.000 2.382 151 S HA -0.060 4.411 4.470 0.002 0.000 0.228 151 S C 1.832 176.374 174.600 -0.097 0.000 1.027 151 S CA 1.297 59.479 58.200 -0.031 0.000 0.991 151 S CB -1.039 62.157 63.200 -0.007 0.000 0.823 151 S HN 0.388 nan 8.310 nan 0.000 0.469 152 V N 2.328 122.142 119.914 -0.167 0.000 2.546 152 V HA -0.122 3.999 4.120 0.002 0.000 0.254 152 V C 2.161 178.069 176.094 -0.310 0.000 1.076 152 V CA 1.430 63.550 62.300 -0.300 0.000 1.087 152 V CB -1.050 30.430 31.823 -0.572 0.000 0.674 152 V HN 0.509 nan 8.190 nan 0.000 0.470 153 L N -0.636 120.433 121.223 -0.257 0.000 2.599 153 L HA 0.283 4.624 4.340 0.002 0.000 0.230 153 L C 1.034 177.921 176.870 0.029 0.000 1.141 153 L CA 0.297 55.112 54.840 -0.041 0.000 0.877 153 L CB -0.396 41.682 42.059 0.032 0.000 1.009 153 L HN 0.409 nan 8.230 nan 0.000 0.447 154 A N 0.000 122.764 122.820 -0.094 0.000 2.254 154 A HA 0.000 4.321 4.320 0.002 0.000 0.244 154 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 154 A CB 0.000 18.796 19.000 -0.340 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486