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 2wth_1_A DATA FIRST_RESID 2 DATA SEQUENCE SMNRQEISDL CVKSLEGRMV GTEAQNIENG NAFYRYFFTN FPDLRVYFKG DATA SEQUENCE AEKYTADDVK KSERFDKQGQ RILLACHLLA NVYTNEEVFK GYVRETINRH DATA SEQUENCE RIYKMDPALW MAFFTVFTGY LESVGSLNDQ QKAAWMALGK EFNAESQTHL DATA SEQUENCE KNSNLPHV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 M N 4.590 124.177 119.600 -0.021 0.000 2.143 3 M HA 0.333 4.818 4.480 0.008 0.000 0.348 3 M C -0.375 175.917 176.300 -0.013 0.000 1.375 3 M CA -0.307 54.977 55.300 -0.027 0.000 1.124 3 M CB 0.556 33.131 32.600 -0.041 0.000 1.669 3 M HN 0.526 nan 8.290 nan 0.000 0.469 4 N N 3.858 122.550 118.700 -0.013 0.000 2.476 4 N HA 0.361 5.106 4.740 0.008 0.000 0.276 4 N C 0.395 175.920 175.510 0.025 0.000 1.204 4 N CA -0.660 52.388 53.050 -0.003 0.000 0.974 4 N CB 0.875 39.354 38.487 -0.014 0.000 1.204 4 N HN 0.498 nan 8.380 nan 0.000 0.543 5 R N -0.524 119.992 120.500 0.026 0.000 2.103 5 R HA -0.228 4.117 4.340 0.008 0.000 0.242 5 R C 1.761 178.121 176.300 0.100 0.000 1.142 5 R CA 1.950 58.094 56.100 0.074 0.000 0.960 5 R CB -0.379 29.853 30.300 -0.114 0.000 0.858 5 R HN 0.656 nan 8.270 nan 0.000 0.439 6 Q N 0.967 120.777 119.800 0.016 0.000 2.079 6 Q HA -0.153 4.192 4.340 0.008 0.000 0.200 6 Q C 1.868 177.852 176.000 -0.028 0.000 0.974 6 Q CA 1.634 57.435 55.803 -0.003 0.000 0.840 6 Q CB -0.044 28.683 28.738 -0.018 0.000 0.898 6 Q HN 0.316 nan 8.270 nan 0.000 0.430 7 E N -0.408 119.769 120.200 -0.039 0.000 2.107 7 E HA -0.135 4.220 4.350 0.008 0.000 0.191 7 E C 1.941 178.467 176.600 -0.124 0.000 0.982 7 E CA 0.997 57.355 56.400 -0.069 0.000 0.809 7 E CB -0.104 29.561 29.700 -0.058 0.000 0.756 7 E HN 0.486 nan 8.360 nan 0.000 0.459 8 I N 0.786 121.268 120.570 -0.148 0.000 2.091 8 I HA -0.346 3.829 4.170 0.008 0.000 0.239 8 I C 2.616 178.500 176.117 -0.389 0.000 1.061 8 I CA 1.138 62.253 61.300 -0.308 0.000 1.317 8 I CB -0.480 37.259 38.000 -0.434 0.000 1.031 8 I HN 0.044 nan 8.210 nan 0.000 0.401 9 S N 0.769 116.296 115.700 -0.289 0.000 2.427 9 S HA -0.290 4.185 4.470 0.008 0.000 0.231 9 S C 1.653 176.119 174.600 -0.223 0.000 1.045 9 S CA 2.046 60.105 58.200 -0.235 0.000 1.154 9 S CB -0.691 62.467 63.200 -0.070 0.000 1.093 9 S HN 0.469 nan 8.310 nan 0.000 0.422 10 D N 1.571 121.884 120.400 -0.145 0.000 2.204 10 D HA -0.203 4.442 4.640 0.008 0.000 0.189 10 D C 1.996 178.202 176.300 -0.158 0.000 1.006 10 D CA 1.296 55.225 54.000 -0.119 0.000 0.855 10 D CB -0.937 39.811 40.800 -0.087 0.000 0.946 10 D HN 0.318 nan 8.370 nan 0.000 0.448 11 L N 0.503 121.610 121.223 -0.195 0.000 1.963 11 L HA -0.278 4.067 4.340 0.008 0.000 0.220 11 L C 3.049 179.741 176.870 -0.295 0.000 1.076 11 L CA 1.725 56.434 54.840 -0.218 0.000 0.772 11 L CB -0.673 41.242 42.059 -0.240 0.000 0.892 11 L HN 0.189 nan 8.230 nan 0.000 0.435 12 C N -1.093 117.878 119.300 -0.549 0.000 2.393 12 C HA -0.163 4.302 4.460 0.008 0.000 0.276 12 C C 2.801 177.563 174.990 -0.379 0.000 1.215 12 C CA 0.719 59.205 59.018 -0.886 0.000 1.743 12 C CB -0.768 26.154 27.740 -1.363 0.000 2.044 12 C HN 0.410 nan 8.230 nan 0.000 0.464 13 V N 0.954 120.720 119.914 -0.246 0.000 2.282 13 V HA -0.294 3.831 4.120 0.008 0.000 0.249 13 V C 2.469 178.534 176.094 -0.049 0.000 1.057 13 V CA 2.338 64.578 62.300 -0.099 0.000 1.032 13 V CB -0.701 31.081 31.823 -0.067 0.000 0.645 13 V HN 0.558 nan 8.190 nan 0.000 0.447 14 K N 0.474 120.836 120.400 -0.064 0.000 2.032 14 K HA -0.184 4.141 4.320 0.008 0.000 0.209 14 K C 2.340 178.938 176.600 -0.004 0.000 1.048 14 K CA 1.792 58.060 56.287 -0.032 0.000 0.927 14 K CB -0.320 32.152 32.500 -0.047 0.000 0.712 14 K HN 0.569 nan 8.250 nan 0.000 0.441 15 S N 0.912 116.621 115.700 0.016 0.000 2.407 15 S HA -0.182 4.293 4.470 0.008 0.000 0.235 15 S C 1.669 176.310 174.600 0.069 0.000 1.036 15 S CA 1.376 59.627 58.200 0.086 0.000 1.013 15 S CB -0.311 63.071 63.200 0.304 0.000 0.820 15 S HN 0.273 nan 8.310 nan 0.000 0.476 16 L N 1.386 122.652 121.223 0.073 0.000 2.585 16 L HA 0.140 4.485 4.340 0.008 0.000 0.226 16 L C 2.420 179.326 176.870 0.060 0.000 1.113 16 L CA 0.303 55.155 54.840 0.019 0.000 0.876 16 L CB -0.486 41.458 42.059 -0.191 0.000 1.072 16 L HN 0.430 nan 8.230 nan 0.000 0.468 17 E N 0.702 120.934 120.200 0.054 0.000 2.338 17 E HA -0.127 4.228 4.350 0.008 0.000 0.197 17 E C 1.877 178.526 176.600 0.081 0.000 1.007 17 E CA 1.126 57.573 56.400 0.079 0.000 0.849 17 E CB -0.141 29.587 29.700 0.046 0.000 0.774 17 E HN 0.367 nan 8.360 nan 0.000 0.506 18 G N 0.624 109.459 108.800 0.058 0.000 2.986 18 G HA2 -0.011 3.954 3.960 0.008 0.000 0.213 18 G HA3 -0.011 3.954 3.960 0.008 0.000 0.213 18 G C 1.052 175.994 174.900 0.070 0.000 1.156 18 G CA -0.450 44.678 45.100 0.046 0.000 0.763 18 G HN -0.068 nan 8.290 nan 0.000 0.547 19 R N 0.248 120.821 120.500 0.121 0.000 3.130 19 R HA 0.333 4.678 4.340 0.008 0.000 0.348 19 R C -0.311 176.177 176.300 0.314 0.000 1.241 19 R CA -0.653 55.559 56.100 0.187 0.000 1.141 19 R CB 0.239 30.647 30.300 0.180 0.000 1.453 19 R HN 0.218 nan 8.270 nan 0.000 0.590 20 M N 1.479 121.218 119.600 0.231 0.000 2.233 20 M HA 0.063 4.548 4.480 0.008 0.000 0.350 20 M C 0.364 176.687 176.300 0.038 0.000 1.176 20 M CA -0.767 54.640 55.300 0.178 0.000 1.150 20 M CB 0.892 33.568 32.600 0.127 0.000 1.530 20 M HN 0.093 nan 8.290 nan 0.000 0.459 21 V N 2.952 122.788 119.914 -0.131 0.000 3.185 21 V HA 0.947 5.072 4.120 0.008 0.000 0.305 21 V C 0.455 176.532 176.094 -0.029 0.000 1.090 21 V CA 0.161 62.404 62.300 -0.096 0.000 1.107 21 V CB 0.127 31.838 31.823 -0.186 0.000 1.061 21 V HN 1.075 nan 8.190 nan 0.000 0.480 22 G N 1.452 110.252 108.800 -0.000 0.000 2.356 22 G HA2 0.438 4.403 3.960 0.008 0.000 0.281 22 G HA3 0.438 4.403 3.960 0.008 0.000 0.281 22 G C 0.156 175.071 174.900 0.025 0.000 1.246 22 G CA 0.462 45.570 45.100 0.013 0.000 0.889 22 G HN 1.546 nan 8.290 nan 0.000 0.486 23 T N -1.979 112.591 114.554 0.026 0.000 2.985 23 T HA 0.373 4.728 4.350 0.008 0.000 0.254 23 T C 0.495 175.214 174.700 0.033 0.000 1.021 23 T CA 0.675 62.792 62.100 0.029 0.000 0.957 23 T CB 0.214 69.096 68.868 0.024 0.000 1.047 23 T HN 0.467 nan 8.240 nan 0.000 0.511 24 E N 0.694 120.914 120.200 0.034 0.000 2.312 24 E HA 0.638 4.993 4.350 0.008 0.000 0.259 24 E C 1.346 177.971 176.600 0.042 0.000 1.122 24 E CA -0.197 56.223 56.400 0.035 0.000 0.922 24 E CB 1.004 30.723 29.700 0.032 0.000 1.109 24 E HN 0.200 nan 8.360 nan 0.000 0.442 25 A N 1.076 123.920 122.820 0.040 0.000 1.892 25 A HA -0.292 4.033 4.320 0.008 0.000 0.218 25 A C 2.125 179.741 177.584 0.053 0.000 1.188 25 A CA 2.027 54.091 52.037 0.045 0.000 0.631 25 A CB -0.480 18.545 19.000 0.042 0.000 0.822 25 A HN 0.543 nan 8.150 nan 0.000 0.447 26 Q N 0.347 120.177 119.800 0.050 0.000 2.079 26 Q HA -0.114 4.231 4.340 0.008 0.000 0.200 26 Q C 1.812 177.854 176.000 0.070 0.000 0.974 26 Q CA 1.954 57.791 55.803 0.057 0.000 0.840 26 Q CB -0.375 28.392 28.738 0.050 0.000 0.898 26 Q HN 0.710 nan 8.270 nan 0.000 0.430 27 N N -0.173 118.565 118.700 0.063 0.000 2.166 27 N HA -0.111 4.634 4.740 0.008 0.000 0.186 27 N C 1.386 176.945 175.510 0.082 0.000 1.019 27 N CA 1.131 54.222 53.050 0.068 0.000 0.856 27 N CB -0.038 38.478 38.487 0.048 0.000 0.993 27 N HN 0.310 nan 8.380 nan 0.000 0.426 28 I N 1.070 121.687 120.570 0.078 0.000 2.761 28 I HA -0.106 4.069 4.170 0.008 0.000 0.261 28 I C 2.233 178.417 176.117 0.111 0.000 1.198 28 I CA 0.758 62.113 61.300 0.091 0.000 1.482 28 I CB -0.646 37.401 38.000 0.078 0.000 1.100 28 I HN 0.071 nan 8.210 nan 0.000 0.445 29 E N 1.994 122.258 120.200 0.107 0.000 2.046 29 E HA -0.170 4.185 4.350 0.008 0.000 0.190 29 E C 1.829 178.529 176.600 0.166 0.000 0.982 29 E CA 1.402 57.874 56.400 0.120 0.000 0.800 29 E CB -0.107 29.652 29.700 0.098 0.000 0.756 29 E HN 0.339 nan 8.360 nan 0.000 0.449 30 N N 0.390 119.198 118.700 0.180 0.000 2.061 30 N HA -0.163 4.582 4.740 0.008 0.000 0.193 30 N C 1.848 177.527 175.510 0.282 0.000 1.030 30 N CA 1.517 54.726 53.050 0.265 0.000 0.856 30 N CB -1.133 37.496 38.487 0.236 0.000 1.023 30 N HN 0.341 nan 8.380 nan 0.000 0.424 31 G N 1.482 110.410 108.800 0.213 0.000 2.480 31 G HA2 -0.321 3.644 3.960 0.008 0.000 0.216 31 G HA3 -0.321 3.644 3.960 0.008 0.000 0.216 31 G C 1.398 176.441 174.900 0.239 0.000 1.200 31 G CA 0.837 46.064 45.100 0.213 0.000 0.782 31 G HN 0.390 nan 8.290 nan 0.000 0.554 32 N N 1.359 120.184 118.700 0.209 0.000 2.104 32 N HA -0.134 4.611 4.740 0.008 0.000 0.190 32 N C 2.494 178.086 175.510 0.137 0.000 1.024 32 N CA 1.455 54.620 53.050 0.191 0.000 0.853 32 N CB -0.228 38.345 38.487 0.142 0.000 1.008 32 N HN 0.239 nan 8.380 nan 0.000 0.424 33 A N 0.460 123.371 122.820 0.150 0.000 1.972 33 A HA -0.148 4.177 4.320 0.008 0.000 0.219 33 A C 1.984 179.537 177.584 -0.053 0.000 1.169 33 A CA 0.892 53.029 52.037 0.167 0.000 0.635 33 A CB -0.977 18.231 19.000 0.346 0.000 0.810 33 A HN 0.516 nan 8.150 nan 0.000 0.446 34 F N -0.520 119.077 119.950 -0.588 0.000 2.095 34 F HA -0.208 4.323 4.527 0.007 0.000 0.298 34 F C 1.979 177.496 175.800 -0.471 0.000 1.104 34 F CA 1.784 59.107 58.000 -1.128 0.000 1.232 34 F CB -0.450 37.974 39.000 -0.961 0.000 0.987 34 F HN 0.285 nan 8.300 nan 0.000 0.475 35 Y N 0.690 120.788 120.300 -0.338 0.000 2.314 35 Y HA -0.027 4.527 4.550 0.007 0.000 0.293 35 Y C 2.533 178.126 175.900 -0.512 0.000 1.129 35 Y CA 1.203 58.982 58.100 -0.536 0.000 1.201 35 Y CB -0.592 37.467 38.460 -0.668 0.000 0.999 35 Y HN -0.026 nan 8.280 nan 0.000 0.541 36 R N -0.929 119.464 120.500 -0.178 0.000 2.080 36 R HA -0.263 4.082 4.340 0.008 0.000 0.236 36 R C 2.117 178.419 176.300 0.004 0.000 1.137 36 R CA 2.147 58.196 56.100 -0.086 0.000 0.943 36 R CB -1.207 29.093 30.300 0.000 0.000 0.846 36 R HN 0.439 nan 8.270 nan 0.000 0.431 37 Y N 0.761 121.019 120.300 -0.070 0.000 2.181 37 Y HA -0.258 4.297 4.550 0.008 0.000 0.288 37 Y C 2.208 178.146 175.900 0.062 0.000 1.146 37 Y CA 1.390 59.499 58.100 0.014 0.000 1.164 37 Y CB -0.362 38.169 38.460 0.117 0.000 0.982 37 Y HN -0.029 nan 8.280 nan 0.000 0.515 38 F N 0.048 119.847 119.950 -0.253 0.000 2.102 38 F HA -0.219 4.312 4.527 0.007 0.000 0.298 38 F C 1.749 177.551 175.800 0.005 0.000 1.105 38 F CA 1.374 59.224 58.000 -0.251 0.000 1.239 38 F CB -1.208 37.378 39.000 -0.691 0.000 0.991 38 F HN 0.107 nan 8.300 nan 0.000 0.474 39 F N 0.559 120.319 119.950 -0.317 0.000 2.259 39 F HA -0.108 4.425 4.527 0.010 0.000 0.298 39 F C 2.552 178.198 175.800 -0.256 0.000 1.088 39 F CA 1.602 59.372 58.000 -0.382 0.000 1.358 39 F CB -1.429 37.338 39.000 -0.388 0.000 1.040 39 F HN -0.097 nan 8.300 nan 0.000 0.505 40 T N -0.157 114.367 114.554 -0.049 0.000 2.668 40 T HA -0.170 4.185 4.350 0.008 0.000 0.262 40 T C 1.606 176.176 174.700 -0.216 0.000 1.045 40 T CA 1.870 63.896 62.100 -0.124 0.000 1.152 40 T CB -0.399 68.396 68.868 -0.121 0.000 0.864 40 T HN 0.132 nan 8.240 nan 0.000 0.419 41 N N 0.058 118.555 118.700 -0.337 0.000 2.424 41 N HA 0.163 4.909 4.740 0.008 0.000 0.178 41 N C 0.007 175.116 175.510 -0.668 0.000 1.060 41 N CA 0.393 53.129 53.050 -0.525 0.000 0.901 41 N CB 0.149 38.184 38.487 -0.753 0.000 0.979 41 N HN 0.311 nan 8.380 nan 0.000 0.451 42 F N -0.015 119.835 119.950 -0.166 0.000 2.761 42 F HA 0.364 4.896 4.527 0.007 0.000 0.367 42 F C -1.635 174.026 175.800 -0.231 0.000 1.386 42 F CA -1.670 56.280 58.000 -0.083 0.000 1.177 42 F CB 1.245 40.345 39.000 0.166 0.000 1.092 42 F HN -0.070 nan 8.300 nan 0.000 0.517 43 P HA -0.124 nan 4.420 nan 0.000 0.225 43 P C 0.458 177.607 177.300 -0.251 0.000 1.148 43 P CA 1.271 64.200 63.100 -0.286 0.000 0.779 43 P CB 0.297 31.869 31.700 -0.213 0.000 0.780 44 D N -0.529 119.796 120.400 -0.126 0.000 2.348 44 D HA 0.001 4.646 4.640 0.008 0.000 0.216 44 D C 1.708 177.977 176.300 -0.053 0.000 0.970 44 D CA 0.618 54.569 54.000 -0.082 0.000 0.889 44 D CB -0.485 40.301 40.800 -0.024 0.000 0.912 44 D HN 0.235 nan 8.370 nan 0.000 0.524 45 L N -0.165 121.033 121.223 -0.042 0.000 2.592 45 L HA 0.185 4.530 4.340 0.008 0.000 0.227 45 L C 1.923 178.794 176.870 0.001 0.000 1.127 45 L CA 0.047 54.947 54.840 0.100 0.000 0.884 45 L CB 0.097 42.303 42.059 0.245 0.000 1.065 45 L HN -0.105 nan 8.230 nan 0.000 0.457 46 R N 0.091 120.383 120.500 -0.347 0.000 2.249 46 R HA -0.134 4.211 4.340 0.008 0.000 0.230 46 R C 2.292 178.529 176.300 -0.104 0.000 1.121 46 R CA 1.354 57.162 56.100 -0.486 0.000 0.997 46 R CB -0.440 29.393 30.300 -0.777 0.000 0.867 46 R HN 0.398 nan 8.270 nan 0.000 0.465 47 V N -1.777 118.057 119.914 -0.135 0.000 2.282 47 V HA -0.311 3.814 4.120 0.008 0.000 0.249 47 V C 1.648 177.635 176.094 -0.179 0.000 1.057 47 V CA 1.599 63.774 62.300 -0.208 0.000 1.032 47 V CB -1.149 30.457 31.823 -0.361 0.000 0.645 47 V HN 0.176 nan 8.190 nan 0.000 0.447 48 Y N 0.314 120.615 120.300 0.001 0.000 2.315 48 Y HA 0.055 4.610 4.550 0.008 0.000 0.288 48 Y C 1.494 177.216 175.900 -0.297 0.000 1.154 48 Y CA 0.745 58.759 58.100 -0.142 0.000 1.229 48 Y CB -0.906 37.415 38.460 -0.233 0.000 0.980 48 Y HN 0.275 nan 8.280 nan 0.000 0.540 49 F N 1.736 121.690 119.950 0.006 0.000 2.567 49 F HA 0.172 4.705 4.527 0.009 0.000 0.352 49 F C 0.703 176.484 175.800 -0.032 0.000 1.229 49 F CA -0.746 57.257 58.000 0.005 0.000 1.228 49 F CB -0.205 38.899 39.000 0.173 0.000 1.568 49 F HN -0.256 nan 8.300 nan 0.000 0.634 50 K N 1.651 122.070 120.400 0.031 0.000 2.430 50 K HA 0.171 4.496 4.320 0.008 0.000 0.280 50 K C 1.180 177.786 176.600 0.010 0.000 1.063 50 K CA 1.090 57.385 56.287 0.014 0.000 1.071 50 K CB 0.014 32.519 32.500 0.007 0.000 0.899 50 K HN 0.894 nan 8.250 nan 0.000 0.473 51 G N 2.450 111.255 108.800 0.008 0.000 2.284 51 G HA2 -0.343 3.622 3.960 0.008 0.000 0.230 51 G HA3 -0.343 3.622 3.960 0.008 0.000 0.230 51 G C 0.707 175.582 174.900 -0.041 0.000 1.021 51 G CA 0.159 45.257 45.100 -0.003 0.000 0.619 51 G HN 0.681 nan 8.290 nan 0.000 0.510 52 A N 0.498 123.279 122.820 -0.064 0.000 2.275 52 A HA 0.547 4.873 4.320 0.008 0.000 0.212 52 A C 1.467 179.060 177.584 0.015 0.000 1.201 52 A CA 1.366 53.284 52.037 -0.199 0.000 0.843 52 A CB -0.274 18.749 19.000 0.039 0.000 0.873 52 A HN 0.550 nan 8.150 nan 0.000 0.492 53 E N 0.236 120.441 120.200 0.008 0.000 2.444 53 E HA -0.153 4.202 4.350 0.008 0.000 0.204 53 E C 0.760 177.323 176.600 -0.061 0.000 1.049 53 E CA 0.876 57.244 56.400 -0.053 0.000 0.872 53 E CB 0.056 29.732 29.700 -0.040 0.000 0.791 53 E HN 0.342 nan 8.360 nan 0.000 0.548 54 K N -0.461 119.968 120.400 0.048 0.000 2.609 54 K HA 0.077 4.402 4.320 0.008 0.000 0.195 54 K C -0.970 175.735 176.600 0.175 0.000 1.144 54 K CA -0.264 56.059 56.287 0.060 0.000 1.084 54 K CB 0.698 33.231 32.500 0.056 0.000 0.877 54 K HN 0.021 nan 8.250 nan 0.000 0.540 55 Y N 2.245 122.563 120.300 0.029 0.000 2.544 55 Y HA -0.029 4.526 4.550 0.008 0.000 0.330 55 Y C 1.361 177.302 175.900 0.069 0.000 1.136 55 Y CA 0.216 58.373 58.100 0.095 0.000 1.417 55 Y CB 0.475 39.058 38.460 0.205 0.000 1.229 55 Y HN -0.032 nan 8.280 nan 0.000 0.532 56 T N 1.481 116.040 114.554 0.008 0.000 2.849 56 T HA 0.422 4.777 4.350 0.008 0.000 0.284 56 T C 1.375 176.051 174.700 -0.041 0.000 1.004 56 T CA -0.201 61.884 62.100 -0.025 0.000 1.021 56 T CB 0.980 69.807 68.868 -0.068 0.000 1.013 56 T HN 0.762 nan 8.240 nan 0.000 0.527 57 A N 2.022 124.821 122.820 -0.035 0.000 1.997 57 A HA -0.117 4.208 4.320 0.008 0.000 0.221 57 A C 1.966 179.510 177.584 -0.066 0.000 1.172 57 A CA 2.466 54.474 52.037 -0.048 0.000 0.645 57 A CB -1.155 17.827 19.000 -0.031 0.000 0.813 57 A HN 0.963 nan 8.150 nan 0.000 0.454 58 D N -0.446 119.908 120.400 -0.077 0.000 2.123 58 D HA -0.054 4.591 4.640 0.008 0.000 0.200 58 D C 1.359 177.588 176.300 -0.119 0.000 0.976 58 D CA 1.167 55.119 54.000 -0.080 0.000 0.831 58 D CB -0.160 40.594 40.800 -0.076 0.000 0.974 58 D HN 0.380 nan 8.370 nan 0.000 0.469 59 D N -0.371 119.895 120.400 -0.223 0.000 2.149 59 D HA -0.115 4.530 4.640 0.008 0.000 0.198 59 D C 2.107 178.316 176.300 -0.151 0.000 0.990 59 D CA 0.548 54.291 54.000 -0.428 0.000 0.839 59 D CB -0.269 39.868 40.800 -1.104 0.000 0.948 59 D HN 0.115 nan 8.370 nan 0.000 0.460 60 V N 0.669 120.551 119.914 -0.055 0.000 2.379 60 V HA -0.183 3.942 4.120 0.008 0.000 0.245 60 V C 2.394 178.493 176.094 0.009 0.000 1.044 60 V CA 1.330 63.603 62.300 -0.044 0.000 1.036 60 V CB -0.422 31.136 31.823 -0.442 0.000 0.664 60 V HN 0.163 nan 8.190 nan 0.000 0.453 61 K N 0.536 120.923 120.400 -0.022 0.000 2.074 61 K HA -0.194 4.131 4.320 0.008 0.000 0.209 61 K C 1.588 178.210 176.600 0.037 0.000 1.048 61 K CA 1.569 57.862 56.287 0.011 0.000 0.926 61 K CB -0.052 32.446 32.500 -0.002 0.000 0.713 61 K HN 0.285 nan 8.250 nan 0.000 0.444 62 K N 0.941 121.358 120.400 0.029 0.000 2.681 62 K HA 0.097 4.422 4.320 0.008 0.000 0.211 62 K C -0.645 175.998 176.600 0.072 0.000 1.075 62 K CA -0.247 56.063 56.287 0.039 0.000 1.141 62 K CB 0.957 33.457 32.500 0.001 0.000 0.896 62 K HN 0.008 nan 8.250 nan 0.000 0.470 63 S N -0.045 115.730 115.700 0.125 0.000 2.593 63 S HA 0.209 4.684 4.470 0.008 0.000 0.297 63 S C 0.599 175.278 174.600 0.132 0.000 1.112 63 S CA -0.456 57.853 58.200 0.181 0.000 1.043 63 S CB 1.845 65.265 63.200 0.367 0.000 1.054 63 S HN 0.242 nan 8.310 nan 0.000 0.516 64 E N 1.604 121.856 120.200 0.086 0.000 2.389 64 E HA 0.212 4.568 4.350 0.008 0.000 0.199 64 E C 1.957 178.553 176.600 -0.006 0.000 0.978 64 E CA 0.326 56.754 56.400 0.046 0.000 0.912 64 E CB -0.037 29.682 29.700 0.031 0.000 0.907 64 E HN 0.654 nan 8.360 nan 0.000 0.494 65 R N -0.540 119.915 120.500 -0.076 0.000 2.083 65 R HA -0.132 4.213 4.340 0.008 0.000 0.237 65 R C 1.078 177.156 176.300 -0.370 0.000 1.137 65 R CA 1.590 57.525 56.100 -0.275 0.000 0.951 65 R CB -0.276 29.746 30.300 -0.464 0.000 0.851 65 R HN 0.196 nan 8.270 nan 0.000 0.434 66 F N 0.460 120.375 119.950 -0.058 0.000 2.743 66 F HA 0.085 4.616 4.527 0.007 0.000 0.297 66 F C 1.498 177.319 175.800 0.034 0.000 1.131 66 F CA 0.372 58.316 58.000 -0.093 0.000 1.426 66 F CB 0.139 39.009 39.000 -0.217 0.000 1.116 66 F HN 0.032 nan 8.300 nan 0.000 0.583 67 D N -0.134 120.367 120.400 0.169 0.000 2.234 67 D HA -0.100 4.545 4.640 0.008 0.000 0.205 67 D C 2.158 178.527 176.300 0.116 0.000 0.962 67 D CA 0.890 54.976 54.000 0.143 0.000 0.855 67 D CB 0.059 40.921 40.800 0.103 0.000 0.951 67 D HN 0.034 nan 8.370 nan 0.000 0.500 68 K N 0.134 120.576 120.400 0.070 0.000 2.098 68 K HA -0.050 4.275 4.320 0.008 0.000 0.203 68 K C 1.905 178.561 176.600 0.093 0.000 1.051 68 K CA 0.892 57.211 56.287 0.054 0.000 0.957 68 K CB 0.055 32.550 32.500 -0.008 0.000 0.738 68 K HN -0.164 nan 8.250 nan 0.000 0.447 69 Q N -0.336 119.519 119.800 0.092 0.000 2.187 69 Q HA 0.104 4.449 4.340 0.008 0.000 0.199 69 Q C 1.770 178.055 176.000 0.476 0.000 0.957 69 Q CA 1.838 57.753 55.803 0.187 0.000 0.857 69 Q CB -0.521 28.217 28.738 0.000 0.000 0.929 69 Q HN 0.380 nan 8.270 nan 0.000 0.453 70 G N -0.240 108.871 108.800 0.518 0.000 2.422 70 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 70 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 70 G C 1.385 176.460 174.900 0.291 0.000 1.140 70 G CA 0.736 46.163 45.100 0.546 0.000 0.775 70 G HN 0.342 nan 8.290 nan 0.000 0.545 71 Q N 0.125 120.055 119.800 0.217 0.000 2.311 71 Q HA 0.157 4.502 4.340 0.008 0.000 0.203 71 Q C 2.557 178.628 176.000 0.119 0.000 0.954 71 Q CA 0.774 56.660 55.803 0.139 0.000 0.885 71 Q CB -0.096 28.706 28.738 0.105 0.000 0.963 71 Q HN 0.420 nan 8.270 nan 0.000 0.471 72 R N -0.772 119.819 120.500 0.151 0.000 2.080 72 R HA 0.015 4.360 4.340 0.008 0.000 0.222 72 R C 1.981 178.357 176.300 0.128 0.000 1.107 72 R CA 1.007 57.188 56.100 0.134 0.000 0.980 72 R CB -0.229 30.157 30.300 0.142 0.000 0.879 72 R HN 0.264 nan 8.270 nan 0.000 0.439 73 I N 1.055 121.713 120.570 0.146 0.000 2.286 73 I HA -0.195 3.980 4.170 0.008 0.000 0.245 73 I C 1.972 178.035 176.117 -0.090 0.000 1.104 73 I CA 1.075 62.382 61.300 0.012 0.000 1.397 73 I CB -0.195 37.787 38.000 -0.030 0.000 1.072 73 I HN 0.029 nan 8.210 nan 0.000 0.417 74 L N -0.030 121.188 121.223 -0.008 0.000 2.083 74 L HA -0.145 4.200 4.340 0.008 0.000 0.209 74 L C 2.161 179.136 176.870 0.175 0.000 1.083 74 L CA 1.776 56.682 54.840 0.110 0.000 0.752 74 L CB -0.850 41.312 42.059 0.172 0.000 0.899 74 L HN 0.381 nan 8.230 nan 0.000 0.433 75 L N -0.674 120.593 121.223 0.073 0.000 2.291 75 L HA 0.069 4.414 4.340 0.008 0.000 0.214 75 L C 2.285 179.215 176.870 0.100 0.000 1.120 75 L CA 1.705 56.570 54.840 0.041 0.000 0.799 75 L CB -0.821 41.250 42.059 0.020 0.000 0.925 75 L HN 0.235 nan 8.230 nan 0.000 0.446 76 A N -1.454 121.427 122.820 0.103 0.000 1.898 76 A HA -0.133 4.192 4.320 0.008 0.000 0.214 76 A C 2.299 179.941 177.584 0.097 0.000 1.183 76 A CA 1.372 53.490 52.037 0.135 0.000 0.622 76 A CB -1.249 17.841 19.000 0.149 0.000 0.824 76 A HN 0.568 nan 8.150 nan 0.000 0.444 77 C N -1.219 118.107 119.300 0.042 0.000 2.440 77 C HA -0.023 4.442 4.460 0.008 0.000 0.278 77 C C 2.554 177.716 174.990 0.286 0.000 1.295 77 C CA 1.056 60.095 59.018 0.036 0.000 1.738 77 C CB -1.593 25.919 27.740 -0.380 0.000 1.987 77 C HN 0.733 nan 8.230 nan 0.000 0.492 78 H N 0.547 119.722 119.070 0.175 0.000 2.387 78 H HA -0.054 4.506 4.556 0.008 0.000 0.299 78 H C 2.182 177.571 175.328 0.100 0.000 1.090 78 H CA 1.260 57.412 56.048 0.172 0.000 1.332 78 H CB -0.399 29.437 29.762 0.123 0.000 1.386 78 H HN 0.358 nan 8.280 nan 0.000 0.516 79 L N -0.169 121.141 121.223 0.145 0.000 2.042 79 L HA -0.204 4.141 4.340 0.008 0.000 0.210 79 L C 2.164 179.026 176.870 -0.012 0.000 1.076 79 L CA 1.177 55.985 54.840 -0.053 0.000 0.749 79 L CB -0.453 41.400 42.059 -0.343 0.000 0.893 79 L HN 0.315 nan 8.230 nan 0.000 0.432 80 L N -0.685 120.610 121.223 0.120 0.000 2.083 80 L HA -0.190 4.155 4.340 0.008 0.000 0.209 80 L C 2.813 179.913 176.870 0.383 0.000 1.083 80 L CA 1.139 56.216 54.840 0.395 0.000 0.752 80 L CB -0.631 41.769 42.059 0.569 0.000 0.899 80 L HN 0.244 nan 8.230 nan 0.000 0.433 81 A N -0.268 122.686 122.820 0.223 0.000 1.930 81 A HA -0.168 4.157 4.320 0.008 0.000 0.217 81 A C 1.897 179.499 177.584 0.030 0.000 1.175 81 A CA 1.519 53.562 52.037 0.009 0.000 0.627 81 A CB -0.463 18.515 19.000 -0.035 0.000 0.815 81 A HN 0.492 nan 8.150 nan 0.000 0.443 82 N N -0.466 118.285 118.700 0.085 0.000 2.336 82 N HA 0.042 4.787 4.740 0.008 0.000 0.189 82 N C 1.058 176.612 175.510 0.073 0.000 1.113 82 N CA 1.094 54.183 53.050 0.064 0.000 0.858 82 N CB 0.772 39.300 38.487 0.069 0.000 0.970 82 N HN 0.513 nan 8.380 nan 0.000 0.471 83 V N -3.325 116.666 119.914 0.128 0.000 3.485 83 V HA 0.135 4.261 4.120 0.008 0.000 0.280 83 V C 1.652 177.854 176.094 0.179 0.000 1.495 83 V CA -0.298 62.082 62.300 0.135 0.000 1.018 83 V CB -0.810 31.082 31.823 0.115 0.000 0.818 83 V HN 0.013 nan 8.190 nan 0.000 0.436 84 Y N 3.726 124.043 120.300 0.028 0.000 2.173 84 Y HA -0.327 4.228 4.550 0.009 0.000 0.282 84 Y C 2.745 178.505 175.900 -0.234 0.000 1.192 84 Y CA 3.200 61.115 58.100 -0.308 0.000 1.176 84 Y CB -0.491 37.699 38.460 -0.450 0.000 0.969 84 Y HN 0.555 nan 8.280 nan 0.000 0.519 85 T N -1.578 112.963 114.554 -0.023 0.000 2.803 85 T HA -0.241 4.114 4.350 0.008 0.000 0.269 85 T C 1.075 175.714 174.700 -0.102 0.000 1.052 85 T CA 1.229 63.291 62.100 -0.063 0.000 1.136 85 T CB -0.542 68.320 68.868 -0.011 0.000 0.864 85 T HN 0.278 nan 8.240 nan 0.000 0.467 86 N N 1.659 120.322 118.700 -0.061 0.000 2.645 86 N HA 0.139 4.884 4.740 0.008 0.000 0.233 86 N C 0.753 176.242 175.510 -0.035 0.000 1.058 86 N CA -0.187 52.841 53.050 -0.037 0.000 0.942 86 N CB 1.061 39.550 38.487 0.005 0.000 1.210 86 N HN 0.582 nan 8.380 nan 0.000 0.512 87 E N 2.465 122.608 120.200 -0.095 0.000 2.023 87 E HA -0.208 4.147 4.350 0.008 0.000 0.196 87 E C 0.585 177.197 176.600 0.021 0.000 1.003 87 E CA 1.285 57.628 56.400 -0.095 0.000 0.809 87 E CB 0.250 29.868 29.700 -0.137 0.000 0.755 87 E HN 0.508 nan 8.360 nan 0.000 0.449 88 E N 0.124 120.323 120.200 -0.001 0.000 2.118 88 E HA -0.162 4.193 4.350 0.008 0.000 0.195 88 E C 2.274 178.883 176.600 0.015 0.000 0.992 88 E CA 0.970 57.371 56.400 0.001 0.000 0.804 88 E CB -0.180 29.513 29.700 -0.012 0.000 0.741 88 E HN 0.234 nan 8.360 nan 0.000 0.458 89 V N 1.055 120.990 119.914 0.036 0.000 2.379 89 V HA -0.206 3.919 4.120 0.008 0.000 0.245 89 V C 2.109 178.257 176.094 0.089 0.000 1.044 89 V CA 1.510 63.839 62.300 0.049 0.000 1.036 89 V CB -0.600 31.251 31.823 0.048 0.000 0.664 89 V HN 0.139 nan 8.190 nan 0.000 0.453 90 F N 1.413 121.350 119.950 -0.021 0.000 2.095 90 F HA -0.241 4.291 4.527 0.008 0.000 0.298 90 F C 2.378 178.179 175.800 0.001 0.000 1.104 90 F CA 2.060 60.068 58.000 0.013 0.000 1.232 90 F CB -0.240 38.731 39.000 -0.048 0.000 0.987 90 F HN 0.005 nan 8.300 nan 0.000 0.475 91 K N -0.050 120.351 120.400 0.002 0.000 2.097 91 K HA -0.097 4.228 4.320 0.008 0.000 0.206 91 K C 2.393 178.852 176.600 -0.235 0.000 1.049 91 K CA 1.123 57.320 56.287 -0.149 0.000 0.933 91 K CB -0.925 31.546 32.500 -0.048 0.000 0.717 91 K HN 0.472 nan 8.250 nan 0.000 0.442 92 G N 0.568 109.286 108.800 -0.138 0.000 2.459 92 G HA2 -0.321 3.645 3.960 0.008 0.000 0.217 92 G HA3 -0.321 3.645 3.960 0.008 0.000 0.217 92 G C 1.407 176.200 174.900 -0.179 0.000 1.183 92 G CA 0.999 46.016 45.100 -0.138 0.000 0.776 92 G HN 0.322 nan 8.290 nan 0.000 0.552 93 Y N 1.321 121.471 120.300 -0.248 0.000 2.165 93 Y HA -0.155 4.400 4.550 0.008 0.000 0.286 93 Y C 2.879 178.567 175.900 -0.353 0.000 1.155 93 Y CA 1.691 59.646 58.100 -0.242 0.000 1.164 93 Y CB -0.328 38.023 38.460 -0.182 0.000 0.978 93 Y HN 0.044 nan 8.280 nan 0.000 0.513 94 V N 0.870 120.465 119.914 -0.532 0.000 2.287 94 V HA -0.345 3.780 4.120 0.008 0.000 0.248 94 V C 2.420 178.026 176.094 -0.813 0.000 1.053 94 V CA 2.321 64.118 62.300 -0.839 0.000 1.027 94 V CB -0.706 30.440 31.823 -1.128 0.000 0.646 94 V HN 0.348 nan 8.190 nan 0.000 0.447 95 R N -0.312 119.762 120.500 -0.710 0.000 2.117 95 R HA -0.238 4.107 4.340 0.008 0.000 0.243 95 R C 2.360 178.271 176.300 -0.648 0.000 1.143 95 R CA 1.795 57.381 56.100 -0.857 0.000 0.968 95 R CB -0.275 29.554 30.300 -0.785 0.000 0.863 95 R HN 0.473 nan 8.270 nan 0.000 0.444 96 E N -0.229 119.667 120.200 -0.507 0.000 2.072 96 E HA -0.090 4.265 4.350 0.008 0.000 0.190 96 E C 1.821 178.203 176.600 -0.363 0.000 0.982 96 E CA 1.553 57.726 56.400 -0.379 0.000 0.803 96 E CB -0.141 29.352 29.700 -0.345 0.000 0.755 96 E HN 0.156 nan 8.360 nan 0.000 0.453 97 T N 1.501 115.737 114.554 -0.530 0.000 2.635 97 T HA -0.180 4.175 4.350 0.008 0.000 0.267 97 T C 1.732 176.326 174.700 -0.176 0.000 1.040 97 T CA 1.540 63.433 62.100 -0.345 0.000 1.156 97 T CB -0.236 68.363 68.868 -0.448 0.000 0.863 97 T HN 0.101 nan 8.240 nan 0.000 0.430 98 I N 2.090 122.399 120.570 -0.435 0.000 2.163 98 I HA -0.163 4.012 4.170 0.008 0.000 0.243 98 I C 2.224 178.336 176.117 -0.010 0.000 1.085 98 I CA 1.403 62.508 61.300 -0.324 0.000 1.347 98 I CB -1.508 36.243 38.000 -0.415 0.000 1.044 98 I HN 0.227 nan 8.210 nan 0.000 0.408 99 N N 1.442 120.105 118.700 -0.061 0.000 2.043 99 N HA -0.169 4.576 4.740 0.008 0.000 0.193 99 N C 1.812 177.316 175.510 -0.011 0.000 1.037 99 N CA 1.219 54.267 53.050 -0.003 0.000 0.851 99 N CB -0.439 38.025 38.487 -0.040 0.000 1.027 99 N HN 0.383 nan 8.380 nan 0.000 0.422 100 R N -0.478 120.015 120.500 -0.012 0.000 2.357 100 R HA -0.010 4.335 4.340 0.008 0.000 0.202 100 R C 0.650 176.872 176.300 -0.130 0.000 1.047 100 R CA 0.601 56.665 56.100 -0.060 0.000 1.034 100 R CB -0.130 30.148 30.300 -0.037 0.000 0.875 100 R HN 0.454 nan 8.270 nan 0.000 0.473 101 H N -0.858 118.198 119.070 -0.023 0.000 2.885 101 H HA 0.095 4.656 4.556 0.008 0.000 0.260 101 H C 1.833 177.139 175.328 -0.036 0.000 0.985 101 H CA 0.164 56.267 56.048 0.091 0.000 1.210 101 H CB 0.439 30.487 29.762 0.476 0.000 1.466 101 H HN 0.105 nan 8.280 nan 0.000 0.493 102 R N 0.925 121.459 120.500 0.057 0.000 2.159 102 R HA -0.131 4.214 4.340 0.008 0.000 0.237 102 R C 1.751 178.007 176.300 -0.072 0.000 1.131 102 R CA 1.710 57.832 56.100 0.037 0.000 0.982 102 R CB -0.607 29.709 30.300 0.026 0.000 0.868 102 R HN 0.332 nan 8.270 nan 0.000 0.453 103 I N 0.779 121.184 120.570 -0.275 0.000 2.264 103 I HA -0.261 3.914 4.170 0.008 0.000 0.248 103 I C 1.090 177.069 176.117 -0.229 0.000 1.111 103 I CA 1.389 62.497 61.300 -0.321 0.000 1.382 103 I CB -0.091 37.634 38.000 -0.459 0.000 1.060 103 I HN 0.208 nan 8.210 nan 0.000 0.418 104 Y N 0.732 121.059 120.300 0.046 0.000 2.544 104 Y HA 0.150 4.705 4.550 0.009 0.000 0.286 104 Y C 1.214 177.214 175.900 0.166 0.000 1.141 104 Y CA -0.073 58.084 58.100 0.095 0.000 1.299 104 Y CB -1.107 37.399 38.460 0.078 0.000 1.030 104 Y HN 0.047 nan 8.280 nan 0.000 0.543 105 K N 0.964 121.492 120.400 0.214 0.000 4.418 105 K HA -0.240 4.085 4.320 0.008 0.000 0.285 105 K C -0.380 176.379 176.600 0.264 0.000 0.874 105 K CA 0.022 56.429 56.287 0.200 0.000 0.844 105 K CB -1.095 31.491 32.500 0.144 0.000 1.691 105 K HN 0.377 nan 8.250 nan 0.000 0.433 106 M N 1.070 120.777 119.600 0.179 0.000 2.157 106 M HA 0.025 4.510 4.480 0.008 0.000 0.304 106 M C 0.708 177.032 176.300 0.040 0.000 1.171 106 M CA 0.154 55.425 55.300 -0.048 0.000 1.157 106 M CB 0.262 32.583 32.600 -0.467 0.000 1.403 106 M HN 0.225 nan 8.290 nan 0.000 0.473 107 D N 2.963 123.377 120.400 0.023 0.000 2.358 107 D HA 0.095 4.740 4.640 0.008 0.000 0.258 107 D C -1.859 174.409 176.300 -0.053 0.000 1.223 107 D CA -1.177 52.855 54.000 0.054 0.000 0.886 107 D CB 0.854 41.725 40.800 0.118 0.000 1.120 107 D HN 0.227 nan 8.370 nan 0.000 0.482 108 P HA 0.065 nan 4.420 nan 0.000 0.269 108 P C -0.096 177.298 177.300 0.157 0.000 1.601 108 P CA 0.148 63.338 63.100 0.150 0.000 0.831 108 P CB 0.087 31.916 31.700 0.215 0.000 1.688 109 A N -0.811 122.040 122.820 0.052 0.000 2.474 109 A HA 0.219 4.544 4.320 0.008 0.000 0.221 109 A C 1.719 179.334 177.584 0.051 0.000 1.298 109 A CA -0.055 52.041 52.037 0.098 0.000 1.008 109 A CB -0.419 18.634 19.000 0.089 0.000 1.217 109 A HN 0.144 nan 8.150 nan 0.000 0.553 110 L N -1.672 119.473 121.223 -0.130 0.000 2.291 110 L HA -0.114 4.231 4.340 0.008 0.000 0.214 110 L C 2.162 178.929 176.870 -0.172 0.000 1.120 110 L CA 0.857 55.571 54.840 -0.210 0.000 0.799 110 L CB -0.460 41.365 42.059 -0.391 0.000 0.925 110 L HN 0.658 nan 8.230 nan 0.000 0.446 111 W N -0.898 120.462 121.300 0.100 0.000 2.364 111 W HA -0.231 4.434 4.660 0.008 0.000 0.281 111 W C 2.544 179.235 176.519 0.287 0.000 1.219 111 W CA 0.024 57.471 57.345 0.170 0.000 1.220 111 W CB -0.191 29.440 29.460 0.285 0.000 1.127 111 W HN 0.120 nan 8.180 nan 0.000 0.556 112 M N -0.195 119.679 119.600 0.456 0.000 2.216 112 M HA 0.049 4.534 4.480 0.008 0.000 0.264 112 M C 2.360 178.874 176.300 0.357 0.000 1.080 112 M CA 1.600 57.173 55.300 0.455 0.000 1.153 112 M CB -1.754 31.036 32.600 0.316 0.000 1.356 112 M HN 0.026 nan 8.290 nan 0.000 0.432 113 A N -0.432 122.485 122.820 0.162 0.000 1.978 113 A HA -0.225 4.100 4.320 0.008 0.000 0.220 113 A C 2.094 179.613 177.584 -0.108 0.000 1.170 113 A CA 1.340 53.400 52.037 0.039 0.000 0.636 113 A CB -1.211 17.785 19.000 -0.008 0.000 0.810 113 A HN 0.460 nan 8.150 nan 0.000 0.448 114 F N 0.076 119.815 119.950 -0.353 0.000 2.120 114 F HA -0.221 4.311 4.527 0.008 0.000 0.300 114 F C 1.713 177.190 175.800 -0.537 0.000 1.095 114 F CA 1.919 59.551 58.000 -0.614 0.000 1.249 114 F CB -0.370 38.087 39.000 -0.904 0.000 0.995 114 F HN 0.244 nan 8.300 nan 0.000 0.480 115 F N -0.104 119.809 119.950 -0.061 0.000 2.325 115 F HA -0.100 4.432 4.527 0.008 0.000 0.299 115 F C 2.415 178.140 175.800 -0.124 0.000 1.090 115 F CA 1.369 59.318 58.000 -0.084 0.000 1.392 115 F CB -1.562 37.494 39.000 0.093 0.000 1.053 115 F HN -0.155 nan 8.300 nan 0.000 0.521 116 T N 0.062 114.647 114.554 0.052 0.000 2.652 116 T HA -0.161 4.194 4.350 0.008 0.000 0.267 116 T C 2.248 176.911 174.700 -0.062 0.000 1.039 116 T CA 1.675 63.793 62.100 0.030 0.000 1.153 116 T CB -0.747 68.166 68.868 0.075 0.000 0.863 116 T HN 0.074 nan 8.240 nan 0.000 0.428 117 V N 0.927 120.631 119.914 -0.349 0.000 2.261 117 V HA -0.133 3.992 4.120 0.008 0.000 0.246 117 V C 2.064 178.047 176.094 -0.184 0.000 1.047 117 V CA 1.703 63.776 62.300 -0.379 0.000 1.015 117 V CB -0.819 30.434 31.823 -0.950 0.000 0.642 117 V HN 0.342 nan 8.190 nan 0.000 0.446 118 F N 1.942 121.510 119.950 -0.637 0.000 2.113 118 F HA -0.195 4.338 4.527 0.008 0.000 0.297 118 F C 2.773 178.339 175.800 -0.390 0.000 1.103 118 F CA 2.063 59.722 58.000 -0.567 0.000 1.248 118 F CB -0.806 37.577 39.000 -1.028 0.000 0.999 118 F HN 0.327 nan 8.300 nan 0.000 0.475 119 T N -2.295 112.039 114.554 -0.365 0.000 2.746 119 T HA -0.109 4.247 4.350 0.008 0.000 0.267 119 T C 2.340 176.865 174.700 -0.291 0.000 1.039 119 T CA 1.226 63.124 62.100 -0.335 0.000 1.142 119 T CB -1.597 67.213 68.868 -0.097 0.000 0.866 119 T HN 0.294 nan 8.240 nan 0.000 0.444 120 G N -0.318 108.371 108.800 -0.185 0.000 2.470 120 G HA2 -0.162 3.803 3.960 0.008 0.000 0.220 120 G HA3 -0.162 3.803 3.960 0.008 0.000 0.220 120 G C 1.328 175.824 174.900 -0.673 0.000 1.121 120 G CA 0.828 45.830 45.100 -0.163 0.000 0.766 120 G HN 0.644 nan 8.290 nan 0.000 0.553 121 Y N 0.815 120.574 120.300 -0.902 0.000 2.269 121 Y HA 0.223 4.777 4.550 0.007 0.000 0.294 121 Y C 2.400 177.930 175.900 -0.618 0.000 1.120 121 Y CA 0.665 58.158 58.100 -1.012 0.000 1.159 121 Y CB -0.233 37.886 38.460 -0.568 0.000 1.024 121 Y HN 0.077 nan 8.280 nan 0.000 0.532 122 L N 0.317 121.011 121.223 -0.881 0.000 2.141 122 L HA -0.156 4.189 4.340 0.008 0.000 0.209 122 L C 2.307 178.882 176.870 -0.492 0.000 1.094 122 L CA 1.747 56.130 54.840 -0.760 0.000 0.763 122 L CB -0.472 41.207 42.059 -0.634 0.000 0.908 122 L HN 0.246 nan 8.230 nan 0.000 0.437 123 E N -0.869 119.092 120.200 -0.399 0.000 2.418 123 E HA -0.153 4.202 4.350 0.008 0.000 0.197 123 E C 2.127 178.585 176.600 -0.237 0.000 1.026 123 E CA 0.573 56.825 56.400 -0.248 0.000 0.862 123 E CB 0.240 29.840 29.700 -0.167 0.000 0.799 123 E HN 0.257 nan 8.360 nan 0.000 0.518 124 S N -1.108 114.381 115.700 -0.352 0.000 2.483 124 S HA -0.035 4.440 4.470 0.008 0.000 0.221 124 S C 1.745 176.207 174.600 -0.231 0.000 1.030 124 S CA 0.636 58.689 58.200 -0.246 0.000 0.925 124 S CB 0.313 63.359 63.200 -0.258 0.000 0.795 124 S HN 0.272 nan 8.310 nan 0.000 0.511 125 V N -0.517 119.172 119.914 -0.375 0.000 2.326 125 V HA 0.513 4.638 4.120 0.008 0.000 0.237 125 V C 1.759 177.738 176.094 -0.193 0.000 1.044 125 V CA 1.218 63.342 62.300 -0.294 0.000 1.035 125 V CB -1.211 30.428 31.823 -0.306 0.000 0.675 125 V HN 0.375 nan 8.190 nan 0.000 0.470 126 G N -0.502 108.170 108.800 -0.214 0.000 3.157 126 G HA2 0.486 4.451 3.960 0.008 0.000 0.206 126 G HA3 0.486 4.451 3.960 0.008 0.000 0.206 126 G C -0.058 174.769 174.900 -0.122 0.000 1.903 126 G CA 0.480 45.498 45.100 -0.136 0.000 0.771 126 G HN 0.686 nan 8.290 nan 0.000 0.750 127 S N -1.441 114.194 115.700 -0.109 0.000 2.599 127 S HA 0.810 5.285 4.470 0.008 0.000 0.294 127 S C -1.321 173.228 174.600 -0.084 0.000 1.094 127 S CA -0.446 57.703 58.200 -0.084 0.000 0.931 127 S CB 1.608 64.775 63.200 -0.055 0.000 1.093 127 S HN 0.455 nan 8.310 nan 0.000 0.488 128 L N 2.223 123.408 121.223 -0.064 0.000 2.656 128 L HA 0.741 5.086 4.340 0.008 0.000 0.252 128 L C -1.603 175.254 176.870 -0.021 0.000 1.129 128 L CA -0.444 54.373 54.840 -0.039 0.000 0.962 128 L CB 2.127 44.156 42.059 -0.050 0.000 1.565 128 L HN 1.012 nan 8.230 nan 0.000 0.389 129 N N -2.823 115.875 118.700 -0.003 0.000 3.116 129 N HA 0.319 5.065 4.740 0.008 0.000 0.244 129 N C -0.842 174.674 175.510 0.009 0.000 1.485 129 N CA -0.634 52.414 53.050 -0.003 0.000 0.884 129 N CB 0.461 38.941 38.487 -0.011 0.000 1.415 129 N HN 0.331 nan 8.380 nan 0.000 0.524 130 D N -0.593 119.810 120.400 0.005 0.000 2.219 130 D HA -0.116 4.530 4.640 0.008 0.000 0.205 130 D C 1.336 177.638 176.300 0.004 0.000 0.970 130 D CA 1.285 55.291 54.000 0.010 0.000 0.851 130 D CB 0.117 40.921 40.800 0.006 0.000 0.943 130 D HN 0.625 nan 8.370 nan 0.000 0.488 131 Q N -0.057 119.737 119.800 -0.011 0.000 2.049 131 Q HA -0.114 4.231 4.340 0.008 0.000 0.198 131 Q C 2.077 178.049 176.000 -0.046 0.000 0.971 131 Q CA 1.100 56.885 55.803 -0.030 0.000 0.833 131 Q CB 0.130 28.845 28.738 -0.038 0.000 0.896 131 Q HN 0.266 nan 8.270 nan 0.000 0.434 132 Q N 0.206 119.985 119.800 -0.034 0.000 2.061 132 Q HA -0.214 4.132 4.340 0.008 0.000 0.204 132 Q C 1.963 177.995 176.000 0.054 0.000 0.984 132 Q CA 1.657 57.436 55.803 -0.040 0.000 0.846 132 Q CB -0.140 28.607 28.738 0.015 0.000 0.902 132 Q HN 0.177 nan 8.270 nan 0.000 0.421 133 K N 0.164 120.634 120.400 0.117 0.000 2.211 133 K HA -0.091 4.234 4.320 0.008 0.000 0.203 133 K C 1.867 178.547 176.600 0.133 0.000 1.050 133 K CA 1.024 57.424 56.287 0.188 0.000 0.945 133 K CB -0.039 32.528 32.500 0.111 0.000 0.732 133 K HN 0.172 nan 8.250 nan 0.000 0.451 134 A N 0.943 123.792 122.820 0.047 0.000 1.968 134 A HA 0.028 4.353 4.320 0.008 0.000 0.217 134 A C 2.261 179.822 177.584 -0.039 0.000 1.169 134 A CA 1.388 53.432 52.037 0.011 0.000 0.638 134 A CB -0.485 18.511 19.000 -0.008 0.000 0.812 134 A HN 0.445 nan 8.150 nan 0.000 0.446 135 A N -1.224 121.533 122.820 -0.105 0.000 1.898 135 A HA -0.120 4.205 4.320 0.008 0.000 0.216 135 A C 1.989 179.402 177.584 -0.285 0.000 1.181 135 A CA 1.159 53.045 52.037 -0.252 0.000 0.620 135 A CB -0.903 17.877 19.000 -0.367 0.000 0.819 135 A HN 0.737 nan 8.150 nan 0.000 0.442 136 W N -0.492 120.727 121.300 -0.136 0.000 2.338 136 W HA -0.191 4.474 4.660 0.008 0.000 0.304 136 W C 2.413 178.762 176.519 -0.282 0.000 1.212 136 W CA 1.106 58.376 57.345 -0.126 0.000 1.264 136 W CB -0.200 29.289 29.460 0.047 0.000 1.142 136 W HN 0.203 nan 8.180 nan 0.000 0.512 137 M N -0.444 119.186 119.600 0.051 0.000 2.319 137 M HA -0.017 4.468 4.480 0.008 0.000 0.265 137 M C 2.194 178.437 176.300 -0.095 0.000 1.068 137 M CA 1.499 56.771 55.300 -0.047 0.000 1.118 137 M CB -1.826 30.797 32.600 0.039 0.000 1.395 137 M HN 0.080 nan 8.290 nan 0.000 0.435 138 A N 0.485 123.244 122.820 -0.101 0.000 1.898 138 A HA -0.128 4.197 4.320 0.008 0.000 0.216 138 A C 2.290 179.815 177.584 -0.099 0.000 1.181 138 A CA 1.193 53.175 52.037 -0.091 0.000 0.620 138 A CB -0.910 18.014 19.000 -0.126 0.000 0.819 138 A HN 0.454 nan 8.150 nan 0.000 0.442 139 L N -0.448 120.623 121.223 -0.253 0.000 2.083 139 L HA -0.066 4.279 4.340 0.008 0.000 0.209 139 L C 2.480 179.338 176.870 -0.021 0.000 1.083 139 L CA 1.557 56.292 54.840 -0.174 0.000 0.752 139 L CB -0.524 41.370 42.059 -0.275 0.000 0.899 139 L HN 0.401 nan 8.230 nan 0.000 0.433 140 G N -0.333 108.170 108.800 -0.494 0.000 2.433 140 G HA2 -0.276 3.689 3.960 0.008 0.000 0.216 140 G HA3 -0.276 3.689 3.960 0.008 0.000 0.216 140 G C 1.579 176.494 174.900 0.026 0.000 1.186 140 G CA 0.923 45.580 45.100 -0.739 0.000 0.779 140 G HN 0.361 nan 8.290 nan 0.000 0.543 141 K N 0.313 120.739 120.400 0.043 0.000 2.103 141 K HA -0.068 4.257 4.320 0.008 0.000 0.207 141 K C 2.402 179.116 176.600 0.190 0.000 1.048 141 K CA 1.244 57.609 56.287 0.131 0.000 0.930 141 K CB -0.111 32.441 32.500 0.088 0.000 0.716 141 K HN 0.305 nan 8.250 nan 0.000 0.444 142 E N 0.189 120.527 120.200 0.230 0.000 2.072 142 E HA -0.153 4.202 4.350 0.008 0.000 0.191 142 E C 1.881 178.735 176.600 0.423 0.000 0.985 142 E CA 0.825 57.412 56.400 0.311 0.000 0.801 142 E CB -0.128 29.800 29.700 0.379 0.000 0.750 142 E HN 0.217 nan 8.360 nan 0.000 0.452 143 F N 2.319 122.485 119.950 0.361 0.000 2.010 143 F HA -0.267 4.266 4.527 0.009 0.000 0.296 143 F C 2.318 178.211 175.800 0.154 0.000 1.146 143 F CA 2.191 60.362 58.000 0.284 0.000 1.181 143 F CB -0.396 38.857 39.000 0.422 0.000 0.965 143 F HN -0.026 nan 8.300 nan 0.000 0.480 144 N N 0.121 119.123 118.700 0.504 0.000 2.149 144 N HA -0.206 4.539 4.740 0.008 0.000 0.188 144 N C 1.819 177.436 175.510 0.178 0.000 1.019 144 N CA 1.463 54.725 53.050 0.353 0.000 0.857 144 N CB -0.394 38.342 38.487 0.415 0.000 0.997 144 N HN 0.380 nan 8.380 nan 0.000 0.426 145 A N 0.439 123.357 122.820 0.163 0.000 1.884 145 A HA -0.258 4.067 4.320 0.008 0.000 0.219 145 A C 2.206 179.815 177.584 0.041 0.000 1.197 145 A CA 2.160 54.259 52.037 0.103 0.000 0.637 145 A CB -1.010 18.056 19.000 0.110 0.000 0.827 145 A HN 0.497 nan 8.150 nan 0.000 0.450 146 E N 0.001 120.198 120.200 -0.005 0.000 2.107 146 E HA -0.057 4.298 4.350 0.008 0.000 0.191 146 E C 2.205 178.708 176.600 -0.162 0.000 0.982 146 E CA 1.399 57.743 56.400 -0.093 0.000 0.809 146 E CB -0.373 29.238 29.700 -0.149 0.000 0.756 146 E HN 0.493 nan 8.360 nan 0.000 0.459 147 S N 0.641 116.188 115.700 -0.256 0.000 2.387 147 S HA -0.191 4.284 4.470 0.008 0.000 0.230 147 S C 1.764 176.289 174.600 -0.126 0.000 1.035 147 S CA 1.319 59.304 58.200 -0.358 0.000 1.014 147 S CB -0.243 62.652 63.200 -0.509 0.000 0.836 147 S HN 0.312 nan 8.310 nan 0.000 0.466 148 Q N 0.618 120.418 119.800 -0.000 0.000 2.049 148 Q HA 0.004 4.349 4.340 0.008 0.000 0.198 148 Q C 2.458 178.442 176.000 -0.027 0.000 0.971 148 Q CA 1.226 57.072 55.803 0.071 0.000 0.833 148 Q CB -1.309 27.520 28.738 0.151 0.000 0.896 148 Q HN 0.456 nan 8.270 nan 0.000 0.434 149 T N 0.595 115.130 114.554 -0.032 0.000 2.699 149 T HA -0.218 4.137 4.350 0.008 0.000 0.268 149 T C 1.741 176.392 174.700 -0.081 0.000 1.036 149 T CA 2.066 64.128 62.100 -0.063 0.000 1.147 149 T CB -0.353 68.494 68.868 -0.034 0.000 0.862 149 T HN 0.453 nan 8.240 nan 0.000 0.446 150 H N 0.125 119.102 119.070 -0.155 0.000 2.428 150 H HA 0.189 4.750 4.556 0.009 0.000 0.296 150 H C 2.045 177.288 175.328 -0.141 0.000 1.062 150 H CA 0.980 56.931 56.048 -0.161 0.000 1.350 150 H CB -0.331 29.305 29.762 -0.210 0.000 1.403 150 H HN 0.255 nan 8.280 nan 0.000 0.533 151 L N 0.099 121.235 121.223 -0.145 0.000 2.056 151 L HA -0.127 4.218 4.340 0.008 0.000 0.207 151 L C 2.522 179.273 176.870 -0.197 0.000 1.078 151 L CA 1.712 56.481 54.840 -0.120 0.000 0.749 151 L CB -0.267 41.836 42.059 0.074 0.000 0.901 151 L HN 0.263 nan 8.230 nan 0.000 0.433 152 K N -0.228 119.950 120.400 -0.369 0.000 2.211 152 K HA -0.140 4.185 4.320 0.008 0.000 0.203 152 K C 1.833 178.258 176.600 -0.291 0.000 1.050 152 K CA 1.131 57.088 56.287 -0.550 0.000 0.945 152 K CB 0.061 32.012 32.500 -0.916 0.000 0.732 152 K HN 0.204 nan 8.250 nan 0.000 0.451 153 N N 0.017 118.559 118.700 -0.264 0.000 2.270 153 N HA -0.039 4.706 4.740 0.008 0.000 0.181 153 N C 0.880 176.252 175.510 -0.229 0.000 1.016 153 N CA 0.961 53.882 53.050 -0.214 0.000 0.870 153 N CB 0.136 38.511 38.487 -0.186 0.000 0.979 153 N HN 0.082 nan 8.380 nan 0.000 0.431 154 S N 0.791 116.303 115.700 -0.315 0.000 2.605 154 S HA 0.041 4.516 4.470 0.008 0.000 0.217 154 S C 0.045 174.560 174.600 -0.142 0.000 0.958 154 S CA -0.350 57.691 58.200 -0.266 0.000 0.919 154 S CB -0.235 62.730 63.200 -0.391 0.000 0.780 154 S HN 0.317 nan 8.310 nan 0.000 0.507 155 N N 1.209 119.843 118.700 -0.111 0.000 2.648 155 N HA -0.155 4.590 4.740 0.008 0.000 0.265 155 N C -1.182 174.320 175.510 -0.013 0.000 1.100 155 N CA 0.499 53.522 53.050 -0.046 0.000 0.715 155 N CB -1.396 37.070 38.487 -0.035 0.000 0.881 155 N HN 0.427 nan 8.380 nan 0.000 0.548 156 L N 0.667 121.899 121.223 0.016 0.000 2.469 156 L HA 0.625 4.970 4.340 0.008 0.000 0.256 156 L C -2.020 174.939 176.870 0.148 0.000 1.006 156 L CA -1.863 53.013 54.840 0.060 0.000 0.832 156 L CB 2.167 44.245 42.059 0.033 0.000 1.421 156 L HN 0.007 nan 8.230 nan 0.000 0.410 157 P HA 0.070 nan 4.420 nan 0.000 0.262 157 P C -1.570 175.860 177.300 0.216 0.000 1.199 157 P CA 0.437 63.625 63.100 0.146 0.000 0.763 157 P CB -0.143 31.623 31.700 0.110 0.000 0.790 158 H N 0.763 119.883 119.070 0.083 0.000 2.985 158 H HA 0.707 5.268 4.556 0.008 0.000 0.360 158 H C -0.567 174.817 175.328 0.093 0.000 1.221 158 H CA -1.195 54.913 56.048 0.101 0.000 1.121 158 H CB 1.131 30.937 29.762 0.073 0.000 1.854 158 H HN 0.216 nan 8.280 nan 0.000 0.551 159 V N 0.000 119.952 119.914 0.063 0.000 2.409 159 V HA 0.000 4.125 4.120 0.008 0.000 0.244 159 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 159 V CB 0.000 31.862 31.823 0.065 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556