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 2ane_1_H DATA FIRST_RESID 8 DATA SEQUENCE RIEIPVLPLR DVVVYPHMVI PLFVGREKSI RCLEAAMDHD KKIMLVAQKE DATA SEQUENCE ASTDEPGVND LFTVGTVASI LQMLKLPDGT VKVLVEGLQR ARISALSDNG DATA SEQUENCE EHFSAKAEY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.310 176.300 0.017 0.000 0.893 8 R CA 0.000 56.105 56.100 0.009 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 9 I N 2.080 122.666 120.570 0.028 0.000 2.354 9 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 9 I C -0.827 175.338 176.117 0.081 0.000 0.989 9 I CA -0.505 60.825 61.300 0.051 0.000 1.188 9 I CB 1.372 39.406 38.000 0.057 0.000 1.342 9 I HN 0.104 nan 8.210 nan 0.000 0.457 10 E N 8.136 128.389 120.200 0.089 0.000 2.200 10 E HA 0.418 4.768 4.350 -0.000 0.000 0.283 10 E C -0.921 175.764 176.600 0.141 0.000 1.015 10 E CA -0.510 55.955 56.400 0.109 0.000 0.819 10 E CB 2.039 31.799 29.700 0.099 0.000 1.081 10 E HN 0.564 nan 8.360 nan 0.000 0.397 11 I N 4.527 125.178 120.570 0.136 0.000 2.377 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 11 I C -2.288 173.902 176.117 0.122 0.000 0.987 11 I CA -2.677 58.698 61.300 0.125 0.000 1.185 11 I CB 1.421 39.485 38.000 0.106 0.000 1.341 11 I HN 0.161 nan 8.210 nan 0.000 0.455 12 P HA 0.054 nan 4.420 nan 0.000 0.268 12 P C -0.716 176.616 177.300 0.053 0.000 1.204 12 P CA -0.042 63.078 63.100 0.033 0.000 0.768 12 P CB 0.643 32.211 31.700 -0.220 0.000 0.842 13 V N 4.896 124.892 119.914 0.138 0.000 2.435 13 V HA 0.285 4.405 4.120 -0.000 0.000 0.290 13 V C -0.006 176.164 176.094 0.125 0.000 1.030 13 V CA -0.501 61.872 62.300 0.121 0.000 0.881 13 V CB 1.384 33.303 31.823 0.160 0.000 0.983 13 V HN 0.336 nan 8.190 nan 0.000 0.445 14 L N 9.142 130.395 121.223 0.051 0.000 2.294 14 L HA 0.671 5.011 4.340 -0.000 0.000 0.283 14 L C -2.630 174.254 176.870 0.023 0.000 1.015 14 L CA -1.934 52.933 54.840 0.045 0.000 0.831 14 L CB 1.544 43.601 42.059 -0.003 0.000 1.217 14 L HN 0.369 nan 8.230 nan 0.000 0.420 15 P HA 0.304 nan 4.420 nan 0.000 0.276 15 P C -1.043 176.245 177.300 -0.020 0.000 1.235 15 P CA 0.001 63.098 63.100 -0.005 0.000 0.772 15 P CB 0.812 32.532 31.700 0.035 0.000 0.871 16 L N 3.367 124.548 121.223 -0.069 0.000 2.342 16 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 16 L C 1.513 178.330 176.870 -0.089 0.000 1.008 16 L CA -0.617 54.180 54.840 -0.071 0.000 0.818 16 L CB 2.692 44.692 42.059 -0.097 0.000 1.296 16 L HN 0.385 nan 8.230 nan 0.000 0.427 17 R N 0.027 120.492 120.500 -0.058 0.000 2.225 17 R HA 0.071 4.411 4.340 -0.000 0.000 0.194 17 R C 0.370 176.636 176.300 -0.058 0.000 0.949 17 R CA 0.329 56.396 56.100 -0.055 0.000 1.088 17 R CB 0.584 30.872 30.300 -0.020 0.000 1.106 17 R HN 0.686 nan 8.270 nan 0.000 0.566 18 D N 0.367 120.741 120.400 -0.043 0.000 2.417 18 D HA 0.072 4.712 4.640 -0.000 0.000 0.207 18 D C 0.279 176.558 176.300 -0.036 0.000 1.075 18 D CA 0.413 54.394 54.000 -0.032 0.000 0.851 18 D CB 1.260 42.054 40.800 -0.011 0.000 0.976 18 D HN 0.118 nan 8.370 nan 0.000 0.505 19 V N -2.161 117.720 119.914 -0.055 0.000 3.147 19 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 19 V C -0.623 175.405 176.094 -0.110 0.000 1.209 19 V CA -1.081 61.186 62.300 -0.055 0.000 1.023 19 V CB 2.575 34.383 31.823 -0.026 0.000 1.059 19 V HN -0.271 nan 8.190 nan 0.000 0.435 20 V N 2.511 122.353 119.914 -0.120 0.000 2.357 20 V HA 0.474 4.594 4.120 -0.000 0.000 0.284 20 V C -0.035 175.900 176.094 -0.265 0.000 1.018 20 V CA -0.509 61.642 62.300 -0.248 0.000 0.841 20 V CB 1.466 33.114 31.823 -0.291 0.000 0.991 20 V HN 0.760 nan 8.190 nan 0.000 0.437 21 V N 6.207 125.955 119.914 -0.277 0.000 2.406 21 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 21 V C -0.420 175.510 176.094 -0.273 0.000 1.043 21 V CA -0.353 61.841 62.300 -0.178 0.000 0.915 21 V CB 0.691 32.442 31.823 -0.120 0.000 0.988 21 V HN 0.695 nan 8.190 nan 0.000 0.466 22 Y N 5.425 125.706 120.300 -0.031 0.000 2.596 22 Y HA 0.499 5.049 4.550 -0.000 0.000 0.326 22 Y C -1.909 173.968 175.900 -0.038 0.000 1.167 22 Y CA -2.627 55.456 58.100 -0.029 0.000 1.246 22 Y CB 0.937 39.394 38.460 -0.005 0.000 1.347 22 Y HN 0.414 nan 8.280 nan 0.000 0.515 23 P HA 0.019 nan 4.420 nan 0.000 0.266 23 P C -0.730 176.572 177.300 0.004 0.000 1.195 23 P CA 0.988 64.069 63.100 -0.031 0.000 0.768 23 P CB 0.254 31.942 31.700 -0.020 0.000 0.838 24 H N -2.322 116.765 119.070 0.028 0.000 4.158 24 H HA -0.180 4.376 4.556 -0.000 0.000 0.150 24 H C 0.393 175.735 175.328 0.022 0.000 0.823 24 H CA 1.039 57.099 56.048 0.020 0.000 1.252 24 H CB -2.053 27.719 29.762 0.017 0.000 0.889 24 H HN 0.413 nan 8.280 nan 0.000 0.437 25 M N 1.192 120.846 119.600 0.089 0.000 2.233 25 M HA 0.353 4.833 4.480 -0.000 0.000 0.350 25 M C -0.097 176.219 176.300 0.027 0.000 1.176 25 M CA -0.004 55.339 55.300 0.071 0.000 1.150 25 M CB 1.235 33.883 32.600 0.081 0.000 1.530 25 M HN -0.032 nan 8.290 nan 0.000 0.459 26 V N 4.757 124.686 119.914 0.025 0.000 2.540 26 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 26 V C -0.669 175.427 176.094 0.003 0.000 1.035 26 V CA -0.654 61.648 62.300 0.004 0.000 0.873 26 V CB 1.954 33.781 31.823 0.006 0.000 0.992 26 V HN 0.795 nan 8.190 nan 0.000 0.428 27 I N 6.479 127.042 120.570 -0.013 0.000 2.775 27 I HA 0.605 4.775 4.170 -0.000 0.000 0.295 27 I C -2.845 173.249 176.117 -0.037 0.000 1.287 27 I CA -2.036 59.259 61.300 -0.008 0.000 1.029 27 I CB 3.617 41.619 38.000 0.004 0.000 1.282 27 I HN 0.464 nan 8.210 nan 0.000 0.426 28 P HA 0.434 nan 4.420 nan 0.000 0.293 28 P C -1.410 175.809 177.300 -0.136 0.000 1.300 28 P CA -0.221 62.795 63.100 -0.140 0.000 0.792 28 P CB 0.922 32.534 31.700 -0.146 0.000 0.925 29 L N 3.531 124.624 121.223 -0.216 0.000 2.334 29 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 29 L C -0.225 176.477 176.870 -0.280 0.000 1.013 29 L CA -0.820 53.960 54.840 -0.099 0.000 0.816 29 L CB 1.155 43.181 42.059 -0.056 0.000 1.278 29 L HN 0.243 nan 8.230 nan 0.000 0.431 30 F N 1.597 121.539 119.950 -0.013 0.000 2.426 30 F HA 0.508 5.035 4.527 -0.000 0.000 0.348 30 F C -0.199 175.597 175.800 -0.008 0.000 1.124 30 F CA -0.809 57.186 58.000 -0.009 0.000 1.008 30 F CB 1.877 40.873 39.000 -0.007 0.000 1.139 30 F HN -0.037 nan 8.300 nan 0.000 0.452 31 V N 2.619 122.595 119.914 0.104 0.000 2.407 31 V HA 0.507 4.626 4.120 -0.000 0.000 0.291 31 V C 0.417 176.551 176.094 0.067 0.000 1.018 31 V CA -0.439 61.900 62.300 0.065 0.000 0.842 31 V CB 1.373 33.206 31.823 0.017 0.000 0.996 31 V HN 0.980 nan 8.190 nan 0.000 0.426 32 G N 4.220 113.060 108.800 0.067 0.000 3.228 32 G HA2 0.149 4.109 3.960 -0.000 0.000 0.245 32 G HA3 0.149 4.109 3.960 -0.000 0.000 0.245 32 G C 0.487 175.410 174.900 0.039 0.000 1.051 32 G CA -0.378 44.755 45.100 0.054 0.000 0.809 32 G HN 0.527 nan 8.290 nan 0.000 0.531 33 R N 1.005 121.529 120.500 0.039 0.000 2.254 33 R HA 0.300 4.640 4.340 -0.000 0.000 0.318 33 R C 0.601 176.916 176.300 0.026 0.000 1.031 33 R CA -0.299 55.822 56.100 0.034 0.000 0.905 33 R CB 1.423 31.750 30.300 0.044 0.000 1.050 33 R HN 0.240 nan 8.270 nan 0.000 0.456 34 E N 2.319 122.530 120.200 0.018 0.000 2.097 34 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 34 E C 1.544 178.149 176.600 0.010 0.000 1.000 34 E CA 1.447 57.853 56.400 0.011 0.000 0.804 34 E CB 0.093 29.796 29.700 0.005 0.000 0.740 34 E HN 0.458 nan 8.360 nan 0.000 0.454 35 K N 0.788 121.190 120.400 0.004 0.000 2.025 35 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 35 K C 2.331 178.946 176.600 0.026 0.000 1.049 35 K CA 1.438 57.722 56.287 -0.005 0.000 0.933 35 K CB 0.030 32.497 32.500 -0.055 0.000 0.714 35 K HN -0.077 nan 8.250 nan 0.000 0.438 36 S N 1.161 116.884 115.700 0.037 0.000 2.368 36 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 36 S C 1.874 176.479 174.600 0.009 0.000 1.030 36 S CA 1.354 59.580 58.200 0.043 0.000 0.999 36 S CB -0.238 62.994 63.200 0.053 0.000 0.844 36 S HN 0.289 nan 8.310 nan 0.000 0.459 37 I N 1.081 121.655 120.570 0.007 0.000 2.286 37 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 37 I C 2.643 178.751 176.117 -0.015 0.000 1.115 37 I CA 1.146 62.442 61.300 -0.007 0.000 1.392 37 I CB -0.280 37.720 38.000 0.001 0.000 1.065 37 I HN 0.190 nan 8.210 nan 0.000 0.418 38 R N -0.014 120.488 120.500 0.003 0.000 2.081 38 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 38 R C 2.568 178.829 176.300 -0.065 0.000 1.131 38 R CA 1.817 57.929 56.100 0.020 0.000 0.960 38 R CB -0.777 29.576 30.300 0.088 0.000 0.856 38 R HN 0.560 nan 8.270 nan 0.000 0.436 39 C N 0.697 119.919 119.300 -0.130 0.000 2.413 39 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 39 C C 2.375 177.209 174.990 -0.259 0.000 1.236 39 C CA 0.560 59.334 59.018 -0.406 0.000 1.735 39 C CB -0.917 26.721 27.740 -0.170 0.000 2.031 39 C HN 0.353 nan 8.230 nan 0.000 0.474 40 L N 1.128 122.275 121.223 -0.127 0.000 2.042 40 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 40 L C 2.633 179.456 176.870 -0.078 0.000 1.076 40 L CA 2.131 56.917 54.840 -0.090 0.000 0.749 40 L CB -1.450 40.573 42.059 -0.060 0.000 0.893 40 L HN 0.390 nan 8.230 nan 0.000 0.432 41 E N -0.610 119.552 120.200 -0.063 0.000 2.110 41 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 41 E C 2.240 178.822 176.600 -0.029 0.000 0.988 41 E CA 1.316 57.696 56.400 -0.033 0.000 0.804 41 E CB -0.219 29.474 29.700 -0.013 0.000 0.745 41 E HN 0.413 nan 8.360 nan 0.000 0.458 42 A N 0.478 123.260 122.820 -0.063 0.000 1.898 42 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 42 A C 2.386 179.968 177.584 -0.003 0.000 1.181 42 A CA 1.911 53.932 52.037 -0.026 0.000 0.620 42 A CB -0.858 18.095 19.000 -0.078 0.000 0.819 42 A HN 0.324 nan 8.150 nan 0.000 0.442 43 A N -0.847 121.939 122.820 -0.057 0.000 1.933 43 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 43 A C 2.098 179.667 177.584 -0.024 0.000 1.175 43 A CA 1.924 53.937 52.037 -0.039 0.000 0.628 43 A CB -0.477 18.477 19.000 -0.075 0.000 0.814 43 A HN 0.414 nan 8.150 nan 0.000 0.444 44 M N 0.197 119.783 119.600 -0.023 0.000 2.279 44 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 44 M C 0.436 176.746 176.300 0.016 0.000 1.062 44 M CA 1.037 56.328 55.300 -0.014 0.000 1.099 44 M CB -1.198 31.391 32.600 -0.018 0.000 1.394 44 M HN 0.287 nan 8.290 nan 0.000 0.426 45 D N -1.631 118.794 120.400 0.042 0.000 2.319 45 D HA 0.012 4.652 4.640 -0.000 0.000 0.230 45 D C 1.408 177.787 176.300 0.130 0.000 1.094 45 D CA 0.441 54.480 54.000 0.064 0.000 0.856 45 D CB 0.157 40.989 40.800 0.054 0.000 0.915 45 D HN 0.601 nan 8.370 nan 0.000 0.517 46 H N -1.423 117.645 119.070 -0.004 0.000 2.460 46 H HA 0.050 4.606 4.556 -0.000 0.000 0.140 46 H C 0.231 175.558 175.328 -0.001 0.000 1.101 46 H CA -0.122 55.926 56.048 0.000 0.000 1.101 46 H CB 1.028 30.793 29.762 0.005 0.000 0.893 46 H HN -0.186 nan 8.280 nan 0.000 0.286 47 D N -0.322 119.865 120.400 -0.355 0.000 2.473 47 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 47 D C 0.247 176.417 176.300 -0.217 0.000 1.106 47 D CA 0.230 53.947 54.000 -0.471 0.000 0.854 47 D CB 0.891 41.152 40.800 -0.897 0.000 1.192 47 D HN 0.346 nan 8.370 nan 0.000 0.503 48 K N -0.216 120.094 120.400 -0.149 0.000 3.472 48 K HA -0.182 4.138 4.320 -0.000 0.000 0.315 48 K C -0.281 176.258 176.600 -0.103 0.000 1.320 48 K CA 0.801 57.030 56.287 -0.097 0.000 0.962 48 K CB -0.892 31.564 32.500 -0.073 0.000 1.251 48 K HN 0.161 nan 8.250 nan 0.000 0.443 49 K N 1.267 121.585 120.400 -0.137 0.000 2.183 49 K HA 0.489 4.809 4.320 -0.000 0.000 0.274 49 K C 0.274 176.834 176.600 -0.067 0.000 1.009 49 K CA -0.450 55.780 56.287 -0.095 0.000 0.888 49 K CB 1.023 33.472 32.500 -0.085 0.000 1.078 49 K HN 0.214 nan 8.250 nan 0.000 0.459 50 I N -0.815 119.723 120.570 -0.053 0.000 2.934 50 I HA 0.536 4.705 4.170 -0.000 0.000 0.306 50 I C -1.051 175.045 176.117 -0.036 0.000 1.110 50 I CA -1.437 59.838 61.300 -0.042 0.000 1.019 50 I CB 2.042 40.010 38.000 -0.054 0.000 1.227 50 I HN 0.453 nan 8.210 nan 0.000 0.434 51 M N 4.703 124.291 119.600 -0.021 0.000 2.066 51 M HA 0.493 4.973 4.480 -0.000 0.000 0.340 51 M C -1.808 174.466 176.300 -0.043 0.000 1.053 51 M CA -0.453 54.829 55.300 -0.031 0.000 0.983 51 M CB 1.015 33.614 32.600 -0.002 0.000 1.520 51 M HN 0.547 nan 8.290 nan 0.000 0.428 52 L N 6.344 127.522 121.223 -0.074 0.000 2.290 52 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 52 L C -0.807 175.996 176.870 -0.111 0.000 1.078 52 L CA -0.183 54.603 54.840 -0.091 0.000 0.815 52 L CB 1.088 43.078 42.059 -0.115 0.000 1.162 52 L HN 0.575 nan 8.230 nan 0.000 0.435 53 V N 2.802 122.650 119.914 -0.110 0.000 2.686 53 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 53 V C 0.168 176.148 176.094 -0.190 0.000 1.065 53 V CA -1.233 60.989 62.300 -0.131 0.000 0.894 53 V CB 1.690 33.461 31.823 -0.087 0.000 1.004 53 V HN 0.865 nan 8.190 nan 0.000 0.424 54 A N 4.255 126.876 122.820 -0.332 0.000 2.462 54 A HA 0.550 4.869 4.320 -0.000 0.000 0.243 54 A C 0.086 177.454 177.584 -0.360 0.000 1.076 54 A CA -0.078 51.644 52.037 -0.525 0.000 0.773 54 A CB 0.174 18.490 19.000 -1.140 0.000 1.010 54 A HN 0.880 nan 8.150 nan 0.000 0.493 55 Q N 1.246 120.918 119.800 -0.214 0.000 2.235 55 Q HA 0.495 4.835 4.340 -0.000 0.000 0.256 55 Q C -0.795 175.260 176.000 0.091 0.000 0.951 55 Q CA -0.659 55.129 55.803 -0.025 0.000 0.890 55 Q CB 1.708 30.434 28.738 -0.019 0.000 1.279 55 Q HN 0.653 nan 8.270 nan 0.000 0.444 56 K N 0.943 121.470 120.400 0.211 0.000 2.087 56 K HA 0.137 4.457 4.320 -0.000 0.000 0.255 56 K C -0.430 176.231 176.600 0.102 0.000 0.988 56 K CA -0.660 55.761 56.287 0.223 0.000 0.915 56 K CB 0.938 33.533 32.500 0.158 0.000 1.043 56 K HN 0.550 nan 8.250 nan 0.000 0.457 57 E N 1.357 121.605 120.200 0.081 0.000 2.292 57 E HA 0.106 4.456 4.350 -0.000 0.000 0.265 57 E C -1.019 175.606 176.600 0.042 0.000 1.093 57 E CA -0.434 55.996 56.400 0.051 0.000 0.922 57 E CB 0.501 30.226 29.700 0.042 0.000 1.001 57 E HN 0.538 nan 8.360 nan 0.000 0.444 58 A N 3.713 126.557 122.820 0.040 0.000 2.279 58 A HA 0.263 4.583 4.320 -0.000 0.000 0.303 58 A C 0.965 178.568 177.584 0.031 0.000 1.108 58 A CA -0.451 51.608 52.037 0.037 0.000 0.830 58 A CB 1.333 20.360 19.000 0.045 0.000 1.106 58 A HN 0.752 nan 8.150 nan 0.000 0.493 59 S N -0.365 115.352 115.700 0.028 0.000 2.428 59 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 59 S C 1.197 175.812 174.600 0.025 0.000 1.014 59 S CA 1.343 59.557 58.200 0.023 0.000 0.957 59 S CB -0.359 62.852 63.200 0.019 0.000 0.784 59 S HN 1.047 nan 8.310 nan 0.000 0.499 60 T N -0.839 113.734 114.554 0.031 0.000 2.937 60 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 60 T C 0.290 175.013 174.700 0.037 0.000 1.012 60 T CA -0.640 61.479 62.100 0.033 0.000 0.997 60 T CB 1.408 70.299 68.868 0.037 0.000 1.136 60 T HN -0.055 nan 8.240 nan 0.000 0.551 61 D N -0.939 119.482 120.400 0.036 0.000 2.354 61 D HA 0.044 4.684 4.640 -0.000 0.000 0.209 61 D C 0.200 176.531 176.300 0.052 0.000 1.015 61 D CA 0.202 54.225 54.000 0.039 0.000 0.867 61 D CB 0.210 41.028 40.800 0.030 0.000 0.933 61 D HN 0.430 nan 8.370 nan 0.000 0.520 62 E N 1.841 122.076 120.200 0.058 0.000 2.070 62 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 62 E C -2.323 174.345 176.600 0.114 0.000 0.926 62 E CA -2.203 54.245 56.400 0.079 0.000 0.760 62 E CB 1.362 31.096 29.700 0.056 0.000 1.133 62 E HN 0.308 nan 8.360 nan 0.000 0.420 63 P HA 0.113 nan 4.420 nan 0.000 0.269 63 P C 0.086 177.557 177.300 0.285 0.000 1.215 63 P CA -0.175 63.024 63.100 0.165 0.000 0.780 63 P CB 1.193 32.969 31.700 0.126 0.000 0.898 64 G N -0.102 108.812 108.800 0.189 0.000 2.644 64 G HA2 0.412 4.372 3.960 -0.000 0.000 0.307 64 G HA3 0.412 4.372 3.960 -0.000 0.000 0.307 64 G C 1.057 176.015 174.900 0.097 0.000 1.250 64 G CA -0.418 44.830 45.100 0.246 0.000 0.996 64 G HN 0.345 nan 8.290 nan 0.000 0.489 65 V N -0.626 119.370 119.914 0.136 0.000 2.453 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 65 V C 2.129 178.180 176.094 -0.071 0.000 1.068 65 V CA 2.178 64.446 62.300 -0.054 0.000 1.070 65 V CB -0.852 31.005 31.823 0.055 0.000 0.664 65 V HN 0.745 nan 8.190 nan 0.000 0.461 66 N N 0.310 119.002 118.700 -0.014 0.000 2.550 66 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 66 N C 0.823 176.317 175.510 -0.026 0.000 1.110 66 N CA 1.339 54.377 53.050 -0.019 0.000 0.912 66 N CB -0.554 37.933 38.487 -0.001 0.000 0.968 66 N HN 0.604 nan 8.380 nan 0.000 0.448 67 D N 0.499 120.880 120.400 -0.031 0.000 2.342 67 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 67 D C 0.078 176.381 176.300 0.004 0.000 1.101 67 D CA 0.028 54.023 54.000 -0.008 0.000 0.837 67 D CB 0.812 41.618 40.800 0.011 0.000 0.938 67 D HN 0.296 nan 8.370 nan 0.000 0.508 68 L N 0.242 121.448 121.223 -0.029 0.000 2.342 68 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 68 L C 0.121 177.080 176.870 0.150 0.000 1.008 68 L CA -1.048 53.810 54.840 0.030 0.000 0.818 68 L CB 1.392 43.358 42.059 -0.155 0.000 1.296 68 L HN -0.260 nan 8.230 nan 0.000 0.427 69 F N 0.130 120.023 119.950 -0.094 0.000 2.480 69 F HA 0.103 4.630 4.527 -0.000 0.000 0.319 69 F C 1.606 177.364 175.800 -0.072 0.000 1.230 69 F CA -0.468 57.491 58.000 -0.070 0.000 1.285 69 F CB 0.483 39.446 39.000 -0.062 0.000 1.208 69 F HN 0.500 nan 8.300 nan 0.000 0.579 70 T N -1.492 113.122 114.554 0.099 0.000 3.248 70 T HA 0.475 4.825 4.350 -0.000 0.000 0.271 70 T C -0.359 174.369 174.700 0.046 0.000 1.005 70 T CA -0.295 61.829 62.100 0.040 0.000 0.902 70 T CB -0.564 68.304 68.868 -0.001 0.000 1.102 70 T HN 0.361 nan 8.240 nan 0.000 0.548 71 V N -0.223 119.739 119.914 0.080 0.000 3.007 71 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 71 V C -0.332 175.765 176.094 0.006 0.000 1.120 71 V CA 0.054 62.380 62.300 0.042 0.000 0.980 71 V CB 1.828 33.688 31.823 0.061 0.000 1.033 71 V HN 0.678 nan 8.190 nan 0.000 0.429 72 G N 2.119 110.892 108.800 -0.044 0.000 2.619 72 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 72 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 72 G C -1.205 173.619 174.900 -0.126 0.000 1.330 72 G CA -0.255 44.790 45.100 -0.092 0.000 0.789 72 G HN 0.730 nan 8.290 nan 0.000 0.487 73 T N 0.680 115.145 114.554 -0.148 0.000 2.815 73 T HA 0.496 4.846 4.350 -0.000 0.000 0.289 73 T C -0.059 174.559 174.700 -0.137 0.000 1.000 73 T CA -0.211 61.794 62.100 -0.158 0.000 0.958 73 T CB 1.457 70.211 68.868 -0.190 0.000 0.944 73 T HN 0.439 nan 8.240 nan 0.000 0.442 74 V N 3.413 123.232 119.914 -0.159 0.000 2.572 74 V HA 0.622 4.742 4.120 -0.000 0.000 0.291 74 V C 0.493 176.518 176.094 -0.114 0.000 1.039 74 V CA -0.098 62.120 62.300 -0.135 0.000 1.055 74 V CB 0.549 32.253 31.823 -0.198 0.000 0.969 74 V HN 1.067 nan 8.190 nan 0.000 0.482 75 A N 4.269 127.037 122.820 -0.086 0.000 2.515 75 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 75 A C -0.422 177.120 177.584 -0.069 0.000 1.094 75 A CA -0.587 51.400 52.037 -0.083 0.000 0.718 75 A CB 1.953 20.904 19.000 -0.083 0.000 1.307 75 A HN 0.648 nan 8.150 nan 0.000 0.408 76 S N 0.286 115.946 115.700 -0.067 0.000 2.509 76 S HA 0.562 5.032 4.470 -0.000 0.000 0.297 76 S C -0.334 174.229 174.600 -0.062 0.000 1.118 76 S CA -0.304 57.859 58.200 -0.062 0.000 1.074 76 S CB 0.892 64.060 63.200 -0.055 0.000 1.038 76 S HN 0.494 nan 8.310 nan 0.000 0.498 77 I N 3.625 124.158 120.570 -0.063 0.000 2.337 77 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 77 I C 0.830 176.914 176.117 -0.055 0.000 1.046 77 I CA -0.082 61.181 61.300 -0.062 0.000 1.324 77 I CB 0.567 38.530 38.000 -0.063 0.000 1.409 77 I HN 0.632 nan 8.210 nan 0.000 0.494 78 L N 5.576 126.767 121.223 -0.053 0.000 2.202 78 L HA 0.128 4.468 4.340 -0.000 0.000 0.205 78 L C 0.487 177.331 176.870 -0.044 0.000 1.083 78 L CA 0.731 55.545 54.840 -0.044 0.000 0.790 78 L CB -0.214 41.821 42.059 -0.039 0.000 0.942 78 L HN 0.639 nan 8.230 nan 0.000 0.452 79 Q N -0.482 119.286 119.800 -0.054 0.000 2.426 79 Q HA 0.533 4.873 4.340 -0.000 0.000 0.278 79 Q C -1.351 174.608 176.000 -0.068 0.000 1.007 79 Q CA -0.285 55.486 55.803 -0.054 0.000 0.850 79 Q CB 3.267 31.974 28.738 -0.052 0.000 1.427 79 Q HN 0.003 nan 8.270 nan 0.000 0.391 80 M N 2.775 122.338 119.600 -0.061 0.000 2.213 80 M HA 0.471 4.951 4.480 -0.000 0.000 0.286 80 M C -2.207 174.058 176.300 -0.059 0.000 1.008 80 M CA -0.929 54.329 55.300 -0.069 0.000 0.937 80 M CB 1.711 34.277 32.600 -0.057 0.000 1.600 80 M HN 0.647 nan 8.290 nan 0.000 0.450 81 L N 5.239 126.419 121.223 -0.070 0.000 2.356 81 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 81 L C -1.281 175.565 176.870 -0.040 0.000 0.996 81 L CA -0.122 54.688 54.840 -0.050 0.000 0.822 81 L CB 1.612 43.639 42.059 -0.053 0.000 1.256 81 L HN 0.594 nan 8.230 nan 0.000 0.413 82 K N 5.166 125.554 120.400 -0.022 0.000 2.276 82 K HA 0.453 4.773 4.320 -0.000 0.000 0.285 82 K C -0.826 175.776 176.600 0.003 0.000 1.062 82 K CA -0.544 55.738 56.287 -0.009 0.000 0.918 82 K CB 0.879 33.375 32.500 -0.006 0.000 1.055 82 K HN 0.388 nan 8.250 nan 0.000 0.477 83 L N 5.085 126.317 121.223 0.016 0.000 2.439 83 L HA 0.188 4.528 4.340 -0.000 0.000 0.259 83 L C -0.962 175.924 176.870 0.025 0.000 1.129 83 L CA -1.691 53.167 54.840 0.031 0.000 0.803 83 L CB 0.150 42.244 42.059 0.060 0.000 1.161 83 L HN 0.536 nan 8.230 nan 0.000 0.462 84 P HA -0.197 nan 4.420 nan 0.000 0.215 84 P C 0.506 177.818 177.300 0.019 0.000 1.153 84 P CA 1.365 64.477 63.100 0.019 0.000 0.853 84 P CB -0.014 31.697 31.700 0.018 0.000 0.788 85 D N -1.149 119.266 120.400 0.025 0.000 2.378 85 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 85 D C 1.499 177.812 176.300 0.023 0.000 1.012 85 D CA 0.933 54.947 54.000 0.023 0.000 0.905 85 D CB -0.957 39.858 40.800 0.026 0.000 0.895 85 D HN 0.356 nan 8.370 nan 0.000 0.532 86 G N -1.153 107.661 108.800 0.022 0.000 2.241 86 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 86 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 86 G C 0.597 175.511 174.900 0.023 0.000 0.998 86 G CA 0.345 45.457 45.100 0.019 0.000 0.621 86 G HN 0.522 nan 8.290 nan 0.000 0.519 87 T N 0.122 114.698 114.554 0.036 0.000 2.788 87 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 87 T C 0.090 174.814 174.700 0.040 0.000 1.007 87 T CA 0.620 62.749 62.100 0.049 0.000 1.005 87 T CB 2.045 70.960 68.868 0.078 0.000 1.012 87 T HN 0.954 nan 8.240 nan 0.000 0.530 88 V N 1.462 121.395 119.914 0.031 0.000 2.864 88 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 88 V C -0.904 175.138 176.094 -0.085 0.000 1.073 88 V CA -0.846 61.442 62.300 -0.019 0.000 0.956 88 V CB 1.960 33.762 31.823 -0.035 0.000 1.023 88 V HN 0.754 nan 8.190 nan 0.000 0.435 89 K N 4.315 124.604 120.400 -0.185 0.000 2.450 89 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 89 K C -1.943 174.476 176.600 -0.301 0.000 0.953 89 K CA -0.437 55.579 56.287 -0.452 0.000 0.844 89 K CB 1.805 34.004 32.500 -0.501 0.000 1.103 89 K HN 0.562 nan 8.250 nan 0.000 0.429 90 V N 6.540 126.278 119.914 -0.293 0.000 2.487 90 V HA 0.393 4.512 4.120 -0.000 0.000 0.298 90 V C -1.255 174.734 176.094 -0.175 0.000 1.028 90 V CA -1.034 61.156 62.300 -0.183 0.000 0.860 90 V CB 1.540 33.288 31.823 -0.125 0.000 0.991 90 V HN 0.745 nan 8.190 nan 0.000 0.427 91 L N 8.683 129.825 121.223 -0.135 0.000 2.281 91 L HA 0.695 5.034 4.340 -0.000 0.000 0.285 91 L C -0.205 176.617 176.870 -0.080 0.000 1.074 91 L CA 0.404 55.180 54.840 -0.106 0.000 0.817 91 L CB 1.341 43.350 42.059 -0.084 0.000 1.168 91 L HN 0.695 nan 8.230 nan 0.000 0.434 92 V N 1.975 121.846 119.914 -0.071 0.000 2.960 92 V HA 0.699 4.819 4.120 -0.000 0.000 0.315 92 V C -0.724 175.339 176.094 -0.051 0.000 1.087 92 V CA -0.782 61.481 62.300 -0.062 0.000 0.982 92 V CB 1.839 33.622 31.823 -0.067 0.000 1.039 92 V HN 0.863 nan 8.190 nan 0.000 0.437 93 E N 1.788 121.956 120.200 -0.054 0.000 2.218 93 E HA 0.599 4.949 4.350 -0.000 0.000 0.263 93 E C 0.103 176.657 176.600 -0.077 0.000 0.879 93 E CA -0.604 55.764 56.400 -0.054 0.000 0.762 93 E CB 1.595 31.265 29.700 -0.050 0.000 1.166 93 E HN 1.250 nan 8.360 nan 0.000 0.415 94 G N 3.742 112.494 108.800 -0.079 0.000 2.398 94 G HA2 0.202 4.162 3.960 -0.000 0.000 0.246 94 G HA3 0.202 4.162 3.960 -0.000 0.000 0.246 94 G C 0.482 175.289 174.900 -0.155 0.000 1.289 94 G CA -0.147 44.892 45.100 -0.101 0.000 0.869 94 G HN 0.624 nan 8.290 nan 0.000 0.543 95 L N 0.412 121.544 121.223 -0.152 0.000 2.515 95 L HA 0.394 4.734 4.340 -0.000 0.000 0.202 95 L C 0.932 177.701 176.870 -0.168 0.000 1.056 95 L CA 0.325 55.059 54.840 -0.176 0.000 0.847 95 L CB 0.305 42.295 42.059 -0.115 0.000 1.131 95 L HN 0.561 nan 8.230 nan 0.000 0.484 96 Q N 0.135 119.838 119.800 -0.161 0.000 2.438 96 Q HA 0.307 4.647 4.340 -0.000 0.000 0.272 96 Q C -1.301 174.595 176.000 -0.174 0.000 0.994 96 Q CA -0.670 55.036 55.803 -0.161 0.000 0.887 96 Q CB 2.217 30.820 28.738 -0.226 0.000 1.432 96 Q HN 0.048 nan 8.270 nan 0.000 0.392 97 R N 0.867 121.305 120.500 -0.104 0.000 2.531 97 R HA 0.799 5.139 4.340 -0.000 0.000 0.273 97 R C -0.834 175.392 176.300 -0.124 0.000 1.070 97 R CA 0.203 56.248 56.100 -0.090 0.000 1.112 97 R CB 1.560 31.858 30.300 -0.003 0.000 1.049 97 R HN 0.653 nan 8.270 nan 0.000 0.508 98 A N 2.432 125.186 122.820 -0.110 0.000 2.594 98 A HA 0.400 4.720 4.320 -0.000 0.000 0.296 98 A C -0.833 176.728 177.584 -0.039 0.000 1.061 98 A CA -0.916 51.063 52.037 -0.096 0.000 0.689 98 A CB 1.366 20.255 19.000 -0.185 0.000 1.280 98 A HN 0.621 nan 8.150 nan 0.000 0.406 99 R N 0.901 121.397 120.500 -0.007 0.000 2.490 99 R HA 0.477 4.817 4.340 -0.000 0.000 0.278 99 R C -0.808 175.503 176.300 0.019 0.000 1.069 99 R CA -0.179 55.928 56.100 0.011 0.000 1.080 99 R CB 0.693 31.005 30.300 0.020 0.000 1.030 99 R HN 0.605 nan 8.270 nan 0.000 0.491 100 I N 1.876 122.458 120.570 0.020 0.000 2.304 100 I HA -0.018 4.152 4.170 -0.000 0.000 0.291 100 I C 1.498 177.632 176.117 0.028 0.000 1.018 100 I CA -0.009 61.308 61.300 0.027 0.000 1.260 100 I CB 1.725 39.737 38.000 0.020 0.000 1.390 100 I HN 0.761 nan 8.210 nan 0.000 0.475 101 S N 4.619 120.342 115.700 0.037 0.000 2.414 101 S HA 0.225 4.694 4.470 -0.000 0.000 0.227 101 S C 0.757 175.374 174.600 0.028 0.000 1.022 101 S CA 0.185 58.404 58.200 0.032 0.000 0.958 101 S CB 0.228 63.450 63.200 0.037 0.000 0.797 101 S HN 0.677 nan 8.310 nan 0.000 0.493 102 A N 0.929 123.770 122.820 0.035 0.000 2.488 102 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 102 A C -1.337 176.273 177.584 0.043 0.000 1.044 102 A CA -0.602 51.455 52.037 0.034 0.000 0.693 102 A CB 1.491 20.512 19.000 0.036 0.000 1.272 102 A HN 0.318 nan 8.150 nan 0.000 0.402 103 L N 2.541 123.788 121.223 0.040 0.000 2.362 103 L HA 0.840 5.180 4.340 -0.000 0.000 0.275 103 L C -0.172 176.747 176.870 0.083 0.000 0.998 103 L CA 0.114 54.984 54.840 0.051 0.000 0.820 103 L CB 1.615 43.677 42.059 0.005 0.000 1.270 103 L HN 1.093 nan 8.230 nan 0.000 0.415 104 S N 2.353 118.134 115.700 0.135 0.000 2.651 104 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 104 S C -1.223 173.518 174.600 0.234 0.000 1.148 104 S CA -0.820 57.469 58.200 0.149 0.000 0.837 104 S CB 2.574 65.823 63.200 0.082 0.000 1.138 104 S HN 0.560 nan 8.310 nan 0.000 0.478 105 D N 0.339 120.827 120.400 0.146 0.000 2.408 105 D HA 0.344 4.984 4.640 -0.000 0.000 0.261 105 D C -0.805 175.443 176.300 -0.087 0.000 1.190 105 D CA -0.409 53.600 54.000 0.014 0.000 0.910 105 D CB 0.151 40.942 40.800 -0.016 0.000 1.097 105 D HN 0.474 nan 8.370 nan 0.000 0.522 106 N N 1.580 120.189 118.700 -0.153 0.000 2.542 106 N HA 0.219 4.959 4.740 -0.000 0.000 0.234 106 N C 1.520 176.924 175.510 -0.176 0.000 1.257 106 N CA 0.613 53.569 53.050 -0.158 0.000 0.883 106 N CB 0.088 38.463 38.487 -0.186 0.000 1.197 106 N HN 0.656 nan 8.380 nan 0.000 0.488 107 G N -0.584 108.118 108.800 -0.163 0.000 2.228 107 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.270 107 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.270 107 G C 1.142 175.946 174.900 -0.159 0.000 0.976 107 G CA 1.040 46.055 45.100 -0.141 0.000 0.636 107 G HN 0.432 nan 8.290 nan 0.000 0.542 108 E N -0.380 119.687 120.200 -0.223 0.000 2.288 108 E HA 0.240 4.590 4.350 -0.000 0.000 0.200 108 E C 1.058 177.567 176.600 -0.150 0.000 0.880 108 E CA 1.157 57.456 56.400 -0.168 0.000 0.971 108 E CB 0.294 29.901 29.700 -0.156 0.000 0.954 108 E HN 0.886 nan 8.360 nan 0.000 0.489 109 H N -3.120 115.857 119.070 -0.154 0.000 2.981 109 H HA 0.258 4.814 4.556 -0.000 0.000 0.327 109 H C -0.884 174.333 175.328 -0.184 0.000 1.342 109 H CA -0.880 55.048 56.048 -0.200 0.000 1.123 109 H CB -0.220 29.506 29.762 -0.060 0.000 1.851 109 H HN -0.104 nan 8.280 nan 0.000 0.531 110 F N 0.783 120.854 119.950 0.202 0.000 2.410 110 F HA 0.367 4.894 4.527 -0.000 0.000 0.334 110 F C 1.119 177.067 175.800 0.247 0.000 1.134 110 F CA 0.281 58.363 58.000 0.138 0.000 1.227 110 F CB 1.463 40.522 39.000 0.098 0.000 1.194 110 F HN 0.464 nan 8.300 nan 0.000 0.571 111 S N 0.902 116.818 115.700 0.360 0.000 2.564 111 S HA 0.874 5.343 4.470 -0.000 0.000 0.274 111 S C -1.371 173.333 174.600 0.173 0.000 1.124 111 S CA -0.494 57.861 58.200 0.259 0.000 0.869 111 S CB 1.501 64.819 63.200 0.196 0.000 1.105 111 S HN 0.873 nan 8.310 nan 0.000 0.472 112 A N 3.353 126.254 122.820 0.134 0.000 2.475 112 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 112 A C -1.453 176.186 177.584 0.092 0.000 1.059 112 A CA -0.799 51.295 52.037 0.095 0.000 0.710 112 A CB 1.392 20.433 19.000 0.069 0.000 1.288 112 A HN 0.569 nan 8.150 nan 0.000 0.408 113 K N 1.311 121.757 120.400 0.078 0.000 2.240 113 K HA 0.623 4.943 4.320 -0.000 0.000 0.271 113 K C -0.143 176.510 176.600 0.089 0.000 1.018 113 K CA -0.120 56.216 56.287 0.082 0.000 0.874 113 K CB 1.674 34.212 32.500 0.063 0.000 1.098 113 K HN 0.820 nan 8.250 nan 0.000 0.458 114 A N 2.506 125.403 122.820 0.129 0.000 2.310 114 A HA 0.304 4.623 4.320 -0.000 0.000 0.299 114 A C -0.209 177.487 177.584 0.186 0.000 1.147 114 A CA -0.418 51.711 52.037 0.152 0.000 0.818 114 A CB 0.499 19.627 19.000 0.213 0.000 1.096 114 A HN 0.576 nan 8.150 nan 0.000 0.495 115 E N 1.595 121.875 120.200 0.132 0.000 2.136 115 E HA 0.398 4.748 4.350 -0.000 0.000 0.246 115 E C -0.967 175.725 176.600 0.153 0.000 1.017 115 E CA -0.182 56.294 56.400 0.127 0.000 0.883 115 E CB -0.454 29.288 29.700 0.070 0.000 1.199 115 E HN 0.532 nan 8.360 nan 0.000 0.447 116 Y N 0.000 120.308 120.300 0.014 0.000 2.660 116 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 116 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 116 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 116 Y HN 0.000 nan 8.280 nan 0.000 0.758