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 1y31_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVAPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 H N 2.011 121.054 119.070 -0.046 0.000 2.452 2 H HA 0.577 5.133 4.556 0.001 0.000 0.240 2 H C -1.438 173.862 175.328 -0.046 0.000 1.498 2 H CA -0.044 55.980 56.048 -0.039 0.000 1.142 2 H CB 0.211 29.956 29.762 -0.030 0.000 1.599 2 H HN 0.386 nan 8.280 nan 0.000 0.527 3 L N 1.676 122.751 121.223 -0.246 0.000 2.322 3 L HA 0.246 4.587 4.340 0.002 0.000 0.279 3 L C 0.606 177.290 176.870 -0.309 0.000 1.036 3 L CA -0.645 54.042 54.840 -0.256 0.000 0.807 3 L CB 1.933 43.888 42.059 -0.173 0.000 1.226 3 L HN 0.265 nan 8.230 nan 0.000 0.433 4 T N 3.090 117.479 114.554 -0.275 0.000 2.897 4 T HA 0.130 4.480 4.350 0.002 0.000 0.294 4 T C -1.725 172.892 174.700 -0.138 0.000 1.004 4 T CA -1.061 60.916 62.100 -0.205 0.000 1.106 4 T CB 1.413 70.187 68.868 -0.157 0.000 0.949 4 T HN 0.398 nan 8.240 nan 0.000 0.520 5 P HA -0.157 nan 4.420 nan 0.000 0.216 5 P C 1.169 178.425 177.300 -0.073 0.000 1.154 5 P CA 1.156 64.208 63.100 -0.081 0.000 0.865 5 P CB 0.197 31.860 31.700 -0.061 0.000 0.789 6 E N -0.417 119.741 120.200 -0.070 0.000 2.110 6 E HA -0.170 4.181 4.350 0.002 0.000 0.193 6 E C 1.950 178.510 176.600 -0.067 0.000 0.988 6 E CA 1.158 57.523 56.400 -0.058 0.000 0.804 6 E CB -0.781 28.889 29.700 -0.050 0.000 0.745 6 E HN 0.444 nan 8.360 nan 0.000 0.458 7 E N 0.585 120.730 120.200 -0.091 0.000 2.107 7 E HA -0.090 4.261 4.350 0.002 0.000 0.191 7 E C 1.872 178.397 176.600 -0.125 0.000 0.982 7 E CA 0.662 56.998 56.400 -0.107 0.000 0.809 7 E CB -0.000 29.623 29.700 -0.128 0.000 0.756 7 E HN 0.185 nan 8.360 nan 0.000 0.459 8 K N 0.773 121.099 120.400 -0.123 0.000 2.026 8 K HA -0.137 4.184 4.320 0.002 0.000 0.208 8 K C 2.469 179.014 176.600 -0.092 0.000 1.048 8 K CA 1.446 57.659 56.287 -0.123 0.000 0.929 8 K CB -0.374 32.062 32.500 -0.108 0.000 0.713 8 K HN 0.010 nan 8.250 nan 0.000 0.439 9 S N 1.091 116.751 115.700 -0.065 0.000 2.383 9 S HA -0.152 4.319 4.470 0.002 0.000 0.229 9 S C 2.206 176.797 174.600 -0.015 0.000 1.030 9 S CA 1.266 59.445 58.200 -0.034 0.000 1.002 9 S CB -0.156 63.028 63.200 -0.027 0.000 0.829 9 S HN 0.330 nan 8.310 nan 0.000 0.467 10 A N 0.935 123.739 122.820 -0.026 0.000 1.898 10 A HA 0.101 4.422 4.320 0.002 0.000 0.216 10 A C 2.395 180.014 177.584 0.059 0.000 1.181 10 A CA 1.570 53.613 52.037 0.010 0.000 0.620 10 A CB -1.059 17.938 19.000 -0.005 0.000 0.819 10 A HN 0.475 nan 8.150 nan 0.000 0.442 11 V N -0.682 119.199 119.914 -0.055 0.000 2.220 11 V HA -0.256 3.865 4.120 0.002 0.000 0.246 11 V C 2.710 178.879 176.094 0.124 0.000 1.049 11 V CA 2.579 64.773 62.300 -0.176 0.000 1.003 11 V CB -1.365 30.180 31.823 -0.462 0.000 0.634 11 V HN 0.572 nan 8.190 nan 0.000 0.444 12 T N 0.100 114.679 114.554 0.042 0.000 2.653 12 T HA -0.278 4.073 4.350 0.002 0.000 0.268 12 T C 1.887 176.689 174.700 0.171 0.000 1.035 12 T CA 2.089 64.247 62.100 0.097 0.000 1.154 12 T CB -0.435 68.442 68.868 0.015 0.000 0.862 12 T HN 0.588 nan 8.240 nan 0.000 0.441 13 A N 0.766 123.658 122.820 0.120 0.000 2.014 13 A HA 0.111 4.432 4.320 0.002 0.000 0.218 13 A C 2.193 179.840 177.584 0.105 0.000 1.163 13 A CA 0.800 52.898 52.037 0.102 0.000 0.652 13 A CB -0.440 18.596 19.000 0.060 0.000 0.808 13 A HN 0.461 nan 8.150 nan 0.000 0.449 14 L N -1.532 119.779 121.223 0.146 0.000 2.162 14 L HA -0.011 4.330 4.340 0.002 0.000 0.205 14 L C 2.044 178.946 176.870 0.053 0.000 1.086 14 L CA 1.306 56.129 54.840 -0.028 0.000 0.778 14 L CB -1.063 40.974 42.059 -0.037 0.000 0.928 14 L HN 0.742 nan 8.230 nan 0.000 0.446 15 W N 1.299 122.653 121.300 0.091 0.000 2.338 15 W HA -0.218 4.443 4.660 0.001 0.000 0.304 15 W C 1.961 178.545 176.519 0.108 0.000 1.212 15 W CA 1.578 59.008 57.345 0.142 0.000 1.264 15 W CB -0.299 29.277 29.460 0.194 0.000 1.142 15 W HN 0.356 nan 8.180 nan 0.000 0.512 16 G N 0.655 109.563 108.800 0.180 0.000 2.503 16 G HA2 -0.316 3.645 3.960 0.002 0.000 0.221 16 G HA3 -0.316 3.645 3.960 0.002 0.000 0.221 16 G C 1.442 176.353 174.900 0.018 0.000 1.131 16 G CA 1.001 46.154 45.100 0.088 0.000 0.756 16 G HN 0.277 nan 8.290 nan 0.000 0.572 17 K N -0.271 120.151 120.400 0.037 0.000 2.444 17 K HA 0.241 4.562 4.320 0.002 0.000 0.193 17 K C -0.009 176.654 176.600 0.105 0.000 1.024 17 K CA -0.358 55.999 56.287 0.116 0.000 1.077 17 K CB 0.799 33.477 32.500 0.297 0.000 0.833 17 K HN 0.148 nan 8.250 nan 0.000 0.517 18 V N 2.442 122.277 119.914 -0.132 0.000 2.546 18 V HA 0.040 4.160 4.120 0.002 0.000 0.284 18 V C 0.203 176.128 176.094 -0.282 0.000 1.050 18 V CA -0.886 61.239 62.300 -0.293 0.000 0.981 18 V CB 1.261 32.560 31.823 -0.873 0.000 0.990 18 V HN 0.227 nan 8.190 nan 0.000 0.474 19 N N 4.217 122.789 118.700 -0.213 0.000 2.602 19 N HA 0.113 4.854 4.740 0.002 0.000 0.238 19 N C 0.746 176.149 175.510 -0.178 0.000 1.084 19 N CA -0.040 52.917 53.050 -0.154 0.000 0.952 19 N CB 1.460 39.886 38.487 -0.101 0.000 1.244 19 N HN 0.407 nan 8.380 nan 0.000 0.512 20 V N 2.821 122.636 119.914 -0.165 0.000 2.568 20 V HA -0.234 3.887 4.120 0.002 0.000 0.253 20 V C 1.276 177.336 176.094 -0.056 0.000 1.072 20 V CA 1.655 63.895 62.300 -0.100 0.000 1.084 20 V CB -0.347 31.476 31.823 -0.000 0.000 0.676 20 V HN 0.536 nan 8.190 nan 0.000 0.469 21 D N -0.112 120.259 120.400 -0.049 0.000 2.084 21 D HA -0.139 4.502 4.640 0.002 0.000 0.194 21 D C 2.278 178.556 176.300 -0.038 0.000 0.990 21 D CA 1.377 55.359 54.000 -0.030 0.000 0.826 21 D CB -0.148 40.638 40.800 -0.023 0.000 0.971 21 D HN 0.523 nan 8.370 nan 0.000 0.453 22 E N 0.060 120.230 120.200 -0.050 0.000 2.046 22 E HA -0.075 4.276 4.350 0.002 0.000 0.190 22 E C 2.251 178.816 176.600 -0.059 0.000 0.982 22 E CA 0.557 56.937 56.400 -0.034 0.000 0.800 22 E CB 0.087 29.779 29.700 -0.013 0.000 0.756 22 E HN 0.074 nan 8.360 nan 0.000 0.449 23 V N 0.980 120.809 119.914 -0.142 0.000 2.427 23 V HA -0.162 3.959 4.120 0.002 0.000 0.248 23 V C 2.317 178.335 176.094 -0.126 0.000 1.051 23 V CA 1.893 64.060 62.300 -0.221 0.000 1.048 23 V CB -0.832 30.787 31.823 -0.340 0.000 0.666 23 V HN 0.381 nan 8.190 nan 0.000 0.456 24 G N 0.138 108.889 108.800 -0.081 0.000 2.402 24 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 24 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 24 G C 1.616 176.486 174.900 -0.050 0.000 1.162 24 G CA 0.891 45.958 45.100 -0.054 0.000 0.777 24 G HN 0.567 nan 8.290 nan 0.000 0.539 25 G N 0.069 108.847 108.800 -0.037 0.000 2.402 25 G HA2 -0.097 3.864 3.960 0.002 0.000 0.216 25 G HA3 -0.097 3.864 3.960 0.002 0.000 0.216 25 G C 1.563 176.449 174.900 -0.022 0.000 1.162 25 G CA 0.997 46.084 45.100 -0.023 0.000 0.777 25 G HN 0.477 nan 8.290 nan 0.000 0.539 26 E N 0.236 120.425 120.200 -0.018 0.000 2.072 26 E HA -0.025 4.326 4.350 0.002 0.000 0.191 26 E C 2.898 179.482 176.600 -0.027 0.000 0.985 26 E CA 0.710 57.110 56.400 -0.001 0.000 0.801 26 E CB -0.095 29.640 29.700 0.058 0.000 0.750 26 E HN 0.352 nan 8.360 nan 0.000 0.452 27 A N 1.036 123.823 122.820 -0.054 0.000 1.858 27 A HA -0.182 4.139 4.320 0.002 0.000 0.216 27 A C 2.128 179.677 177.584 -0.059 0.000 1.190 27 A CA 1.116 53.113 52.037 -0.068 0.000 0.617 27 A CB -0.660 18.282 19.000 -0.097 0.000 0.827 27 A HN 0.289 nan 8.150 nan 0.000 0.443 28 L N -0.151 121.036 121.223 -0.059 0.000 2.046 28 L HA -0.011 4.330 4.340 0.002 0.000 0.208 28 L C 2.461 179.292 176.870 -0.065 0.000 1.077 28 L CA 2.100 56.904 54.840 -0.061 0.000 0.747 28 L CB -0.728 41.288 42.059 -0.070 0.000 0.896 28 L HN 0.340 nan 8.230 nan 0.000 0.432 29 G N -1.215 107.556 108.800 -0.049 0.000 2.402 29 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 29 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 29 G C 1.758 176.631 174.900 -0.046 0.000 1.162 29 G CA 0.625 45.701 45.100 -0.040 0.000 0.777 29 G HN 0.310 nan 8.290 nan 0.000 0.539 30 R N -0.642 119.830 120.500 -0.047 0.000 2.081 30 R HA -0.014 4.327 4.340 0.002 0.000 0.235 30 R C 2.497 178.754 176.300 -0.072 0.000 1.131 30 R CA 1.149 57.215 56.100 -0.057 0.000 0.960 30 R CB -0.505 29.761 30.300 -0.057 0.000 0.856 30 R HN 0.365 nan 8.270 nan 0.000 0.436 31 L N 1.132 122.311 121.223 -0.073 0.000 1.990 31 L HA -0.208 4.133 4.340 0.002 0.000 0.213 31 L C 1.903 178.699 176.870 -0.122 0.000 1.072 31 L CA 1.778 56.562 54.840 -0.093 0.000 0.755 31 L CB -0.378 41.648 42.059 -0.056 0.000 0.889 31 L HN 0.185 nan 8.230 nan 0.000 0.432 32 L N -1.567 119.608 121.223 -0.080 0.000 2.265 32 L HA -0.177 4.164 4.340 0.002 0.000 0.215 32 L C 2.178 179.000 176.870 -0.080 0.000 1.117 32 L CA 0.773 55.575 54.840 -0.063 0.000 0.782 32 L CB -0.571 41.470 42.059 -0.031 0.000 0.914 32 L HN 0.241 nan 8.230 nan 0.000 0.441 33 V N -1.635 118.230 119.914 -0.082 0.000 2.672 33 V HA -0.077 4.044 4.120 0.002 0.000 0.242 33 V C 2.249 178.291 176.094 -0.088 0.000 1.059 33 V CA 0.577 62.837 62.300 -0.067 0.000 1.081 33 V CB 0.695 32.490 31.823 -0.047 0.000 0.752 33 V HN 0.087 nan 8.190 nan 0.000 0.472 34 V N 0.383 120.228 119.914 -0.114 0.000 2.283 34 V HA 0.052 4.173 4.120 0.002 0.000 0.243 34 V C 1.464 177.433 176.094 -0.209 0.000 1.039 34 V CA 1.645 63.876 62.300 -0.116 0.000 1.016 34 V CB -0.523 31.242 31.823 -0.096 0.000 0.650 34 V HN 0.483 nan 8.190 nan 0.000 0.449 35 A N 0.500 123.075 122.820 -0.408 0.000 2.937 35 A HA 0.519 4.840 4.320 0.002 0.000 0.338 35 A C -1.291 175.772 177.584 -0.868 0.000 1.273 35 A CA -1.173 50.256 52.037 -1.013 0.000 0.937 35 A CB 0.132 18.376 19.000 -1.260 0.000 1.133 35 A HN 0.332 nan 8.150 nan 0.000 0.491 36 P HA -0.220 nan 4.420 nan 0.000 0.218 36 P C 1.131 178.399 177.300 -0.054 0.000 1.146 36 P CA 1.585 64.610 63.100 -0.125 0.000 0.820 36 P CB -0.242 31.478 31.700 0.035 0.000 0.778 37 W N 0.563 121.874 121.300 0.018 0.000 2.699 37 W HA -0.008 4.652 4.660 0.001 0.000 0.249 37 W C 1.386 177.905 176.519 0.000 0.000 1.280 37 W CA 1.289 58.628 57.345 -0.011 0.000 1.345 37 W CB -2.306 27.141 29.460 -0.022 0.000 1.128 37 W HN -0.068 nan 8.180 nan 0.000 0.642 38 T N -1.728 112.701 114.554 -0.209 0.000 3.113 38 T HA -0.090 4.261 4.350 0.002 0.000 0.263 38 T C 1.416 176.234 174.700 0.196 0.000 1.143 38 T CA 1.091 63.240 62.100 0.081 0.000 1.090 38 T CB -0.432 68.459 68.868 0.037 0.000 0.922 38 T HN 0.451 nan 8.240 nan 0.000 0.521 39 Q N 1.056 120.905 119.800 0.082 0.000 2.436 39 Q HA -0.018 4.323 4.340 0.002 0.000 0.209 39 Q C 2.501 178.469 176.000 -0.052 0.000 0.965 39 Q CA 0.627 56.496 55.803 0.111 0.000 0.910 39 Q CB -0.256 28.519 28.738 0.062 0.000 0.980 39 Q HN 0.724 nan 8.270 nan 0.000 0.491 40 R N 0.055 120.421 120.500 -0.224 0.000 2.200 40 R HA -0.131 4.209 4.340 0.002 0.000 0.234 40 R C 0.854 176.799 176.300 -0.591 0.000 1.127 40 R CA 1.358 57.203 56.100 -0.424 0.000 0.989 40 R CB -0.316 29.619 30.300 -0.609 0.000 0.869 40 R HN 0.232 nan 8.270 nan 0.000 0.459 41 F N -0.310 119.370 119.950 -0.450 0.000 2.749 41 F HA 0.276 4.804 4.527 0.001 0.000 0.300 41 F C 0.399 175.562 175.800 -1.063 0.000 1.103 41 F CA -0.119 57.398 58.000 -0.804 0.000 1.342 41 F CB 0.376 38.711 39.000 -1.107 0.000 1.098 41 F HN -0.142 nan 8.300 nan 0.000 0.586 42 F N 0.098 119.913 119.950 -0.225 0.000 2.739 42 F HA 0.295 4.822 4.527 0.001 0.000 0.345 42 F C 1.193 176.818 175.800 -0.292 0.000 1.373 42 F CA -0.459 57.173 58.000 -0.612 0.000 1.160 42 F CB 0.071 38.561 39.000 -0.851 0.000 1.137 42 F HN -0.123 nan 8.300 nan 0.000 0.524 43 E N 0.062 120.239 120.200 -0.038 0.000 2.158 43 E HA -0.108 4.243 4.350 0.002 0.000 0.191 43 E C 2.163 178.837 176.600 0.122 0.000 0.982 43 E CA 1.171 57.591 56.400 0.034 0.000 0.823 43 E CB -0.021 29.678 29.700 -0.001 0.000 0.766 43 E HN 0.443 nan 8.360 nan 0.000 0.468 44 S N -0.127 115.682 115.700 0.182 0.000 2.555 44 S HA 0.023 4.494 4.470 0.002 0.000 0.230 44 S C 1.726 176.577 174.600 0.419 0.000 0.978 44 S CA 0.152 58.511 58.200 0.264 0.000 0.934 44 S CB -0.657 62.695 63.200 0.254 0.000 0.766 44 S HN 0.192 nan 8.310 nan 0.000 0.533 45 F N 2.008 122.013 119.950 0.092 0.000 2.512 45 F HA 0.331 4.859 4.527 0.002 0.000 0.296 45 F C 1.947 177.776 175.800 0.049 0.000 1.110 45 F CA 0.121 58.165 58.000 0.073 0.000 1.446 45 F CB 0.091 39.142 39.000 0.086 0.000 1.092 45 F HN 0.601 nan 8.300 nan 0.000 0.554 46 G N 0.579 109.519 108.800 0.233 0.000 2.250 46 G HA2 -0.173 3.787 3.960 0.002 0.000 0.196 46 G HA3 -0.173 3.787 3.960 0.002 0.000 0.196 46 G C -1.727 173.237 174.900 0.108 0.000 1.308 46 G CA -0.436 44.743 45.100 0.132 0.000 1.207 46 G HN 0.201 nan 8.290 nan 0.000 0.505 47 D N 0.438 120.886 120.400 0.080 0.000 2.280 47 D HA 0.564 5.205 4.640 0.002 0.000 0.243 47 D C 0.807 177.144 176.300 0.062 0.000 1.129 47 D CA -0.531 53.505 54.000 0.060 0.000 0.848 47 D CB 0.747 41.573 40.800 0.042 0.000 1.107 47 D HN 0.526 nan 8.370 nan 0.000 0.471 48 L N 3.046 124.303 121.223 0.057 0.000 3.218 48 L HA 0.247 4.588 4.340 0.002 0.000 0.279 48 L C 1.248 178.138 176.870 0.033 0.000 1.287 48 L CA -0.396 54.474 54.840 0.049 0.000 1.024 48 L CB 0.391 42.487 42.059 0.063 0.000 1.409 48 L HN 0.335 nan 8.230 nan 0.000 0.580 49 S N -0.341 115.377 115.700 0.030 0.000 2.447 49 S HA -0.026 4.445 4.470 0.002 0.000 0.233 49 S C 1.034 175.645 174.600 0.018 0.000 1.006 49 S CA 1.190 59.404 58.200 0.023 0.000 0.957 49 S CB -0.213 63.000 63.200 0.022 0.000 0.773 49 S HN 0.693 nan 8.310 nan 0.000 0.507 50 T N -2.708 111.856 114.554 0.016 0.000 2.868 50 T HA 0.435 4.786 4.350 0.002 0.000 0.306 50 T C -2.857 171.847 174.700 0.006 0.000 1.224 50 T CA -1.848 60.258 62.100 0.010 0.000 1.012 50 T CB 1.732 70.605 68.868 0.009 0.000 1.221 50 T HN -0.325 nan 8.240 nan 0.000 0.499 51 P HA -0.169 nan 4.420 nan 0.000 0.214 51 P C 1.186 178.484 177.300 -0.003 0.000 1.169 51 P CA 1.615 64.712 63.100 -0.006 0.000 0.908 51 P CB -0.053 31.641 31.700 -0.010 0.000 0.791 52 D N -0.197 120.203 120.400 -0.001 0.000 2.126 52 D HA -0.213 4.428 4.640 0.002 0.000 0.190 52 D C 1.920 178.224 176.300 0.006 0.000 1.001 52 D CA 1.871 55.872 54.000 0.001 0.000 0.841 52 D CB -1.007 39.793 40.800 0.001 0.000 0.949 52 D HN 0.152 nan 8.370 nan 0.000 0.446 53 A N 0.817 123.643 122.820 0.010 0.000 2.019 53 A HA -0.063 4.258 4.320 0.002 0.000 0.219 53 A C 2.578 180.176 177.584 0.024 0.000 1.164 53 A CA 1.016 53.064 52.037 0.018 0.000 0.644 53 A CB -0.473 18.540 19.000 0.022 0.000 0.805 53 A HN 0.177 nan 8.150 nan 0.000 0.449 54 V N -0.447 119.478 119.914 0.018 0.000 2.379 54 V HA -0.164 3.957 4.120 0.002 0.000 0.243 54 V C 2.525 178.627 176.094 0.014 0.000 1.035 54 V CA 1.604 63.917 62.300 0.021 0.000 1.035 54 V CB -0.544 31.284 31.823 0.008 0.000 0.673 54 V HN 0.462 nan 8.190 nan 0.000 0.457 55 M N 0.715 120.318 119.600 0.004 0.000 2.279 55 M HA -0.054 4.427 4.480 0.002 0.000 0.264 55 M C 2.134 178.436 176.300 0.003 0.000 1.062 55 M CA 1.873 57.174 55.300 0.000 0.000 1.099 55 M CB -1.713 30.885 32.600 -0.004 0.000 1.394 55 M HN 0.434 nan 8.290 nan 0.000 0.426 56 G N -0.096 108.708 108.800 0.006 0.000 2.492 56 G HA2 -0.112 3.849 3.960 0.002 0.000 0.214 56 G HA3 -0.112 3.849 3.960 0.002 0.000 0.214 56 G C 0.824 175.728 174.900 0.007 0.000 1.147 56 G CA -0.201 44.902 45.100 0.005 0.000 0.809 56 G HN 0.435 nan 8.290 nan 0.000 0.533 57 N N 1.846 120.556 118.700 0.018 0.000 2.417 57 N HA 0.036 4.777 4.740 0.002 0.000 0.272 57 N C -0.998 174.515 175.510 0.005 0.000 1.304 57 N CA -1.250 51.814 53.050 0.023 0.000 0.906 57 N CB 1.784 40.306 38.487 0.058 0.000 1.135 57 N HN 0.054 nan 8.380 nan 0.000 0.483 58 P HA -0.145 nan 4.420 nan 0.000 0.218 58 P C 0.859 178.112 177.300 -0.077 0.000 1.149 58 P CA 1.219 64.297 63.100 -0.038 0.000 0.817 58 P CB 0.445 32.120 31.700 -0.041 0.000 0.785 59 K N -0.263 120.057 120.400 -0.134 0.000 2.097 59 K HA -0.057 4.264 4.320 0.002 0.000 0.206 59 K C 2.144 178.588 176.600 -0.260 0.000 1.049 59 K CA 0.994 57.065 56.287 -0.359 0.000 0.933 59 K CB -0.559 31.543 32.500 -0.663 0.000 0.717 59 K HN 0.007 nan 8.250 nan 0.000 0.442 60 V N 1.474 121.396 119.914 0.013 0.000 2.270 60 V HA -0.259 3.862 4.120 0.002 0.000 0.245 60 V C 1.968 178.103 176.094 0.069 0.000 1.043 60 V CA 1.772 64.160 62.300 0.147 0.000 1.014 60 V CB -0.279 31.607 31.823 0.106 0.000 0.645 60 V HN 0.255 nan 8.190 nan 0.000 0.447 61 K N 0.405 120.817 120.400 0.020 0.000 2.097 61 K HA -0.103 4.218 4.320 0.002 0.000 0.206 61 K C 2.141 178.745 176.600 0.007 0.000 1.049 61 K CA 1.582 57.871 56.287 0.004 0.000 0.933 61 K CB -0.515 31.981 32.500 -0.007 0.000 0.717 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N -0.033 122.789 122.820 0.002 0.000 2.016 62 A HA -0.144 4.177 4.320 0.002 0.000 0.217 62 A C 1.913 179.535 177.584 0.064 0.000 1.162 62 A CA 1.436 53.477 52.037 0.008 0.000 0.662 62 A CB -0.545 18.437 19.000 -0.029 0.000 0.812 62 A HN 0.361 nan 8.150 nan 0.000 0.450 63 H N -0.216 118.854 119.070 -0.000 0.000 2.395 63 H HA 0.059 4.616 4.556 0.001 0.000 0.299 63 H C 2.140 177.507 175.328 0.065 0.000 1.070 63 H CA 1.517 57.615 56.048 0.083 0.000 1.356 63 H CB -0.521 29.376 29.762 0.225 0.000 1.401 63 H HN 0.309 nan 8.280 nan 0.000 0.524 64 G N 0.652 109.430 108.800 -0.036 0.000 2.440 64 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 64 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 64 G C 1.741 176.604 174.900 -0.062 0.000 1.154 64 G CA 0.736 45.788 45.100 -0.080 0.000 0.767 64 G HN 0.373 nan 8.290 nan 0.000 0.552 65 K N 0.452 120.837 120.400 -0.025 0.000 2.155 65 K HA -0.020 4.301 4.320 0.002 0.000 0.203 65 K C 2.405 179.016 176.600 0.018 0.000 1.052 65 K CA 1.215 57.504 56.287 0.002 0.000 0.948 65 K CB -0.127 32.379 32.500 0.009 0.000 0.728 65 K HN 0.297 nan 8.250 nan 0.000 0.448 66 K N 0.241 120.639 120.400 -0.004 0.000 2.062 66 K HA -0.059 4.262 4.320 0.002 0.000 0.205 66 K C 1.940 178.549 176.600 0.015 0.000 1.051 66 K CA 0.781 57.081 56.287 0.021 0.000 0.941 66 K CB 0.150 32.678 32.500 0.046 0.000 0.719 66 K HN -0.087 nan 8.250 nan 0.000 0.440 67 V N 1.326 121.190 119.914 -0.083 0.000 2.270 67 V HA -0.232 3.888 4.120 0.002 0.000 0.245 67 V C 2.223 178.368 176.094 0.085 0.000 1.043 67 V CA 1.388 63.666 62.300 -0.037 0.000 1.014 67 V CB -0.307 31.411 31.823 -0.174 0.000 0.645 67 V HN 0.389 nan 8.190 nan 0.000 0.447 68 L N 0.338 121.611 121.223 0.083 0.000 2.265 68 L HA -0.092 4.249 4.340 0.002 0.000 0.215 68 L C 2.450 179.512 176.870 0.321 0.000 1.117 68 L CA 1.866 56.829 54.840 0.205 0.000 0.782 68 L CB -1.529 40.612 42.059 0.137 0.000 0.914 68 L HN 0.503 nan 8.230 nan 0.000 0.441 69 G N -0.329 108.596 108.800 0.208 0.000 2.453 69 G HA2 -0.253 3.708 3.960 0.002 0.000 0.215 69 G HA3 -0.253 3.708 3.960 0.002 0.000 0.215 69 G C 1.764 176.803 174.900 0.231 0.000 1.201 69 G CA 0.848 46.070 45.100 0.204 0.000 0.784 69 G HN 0.460 nan 8.290 nan 0.000 0.545 70 A N 0.308 123.257 122.820 0.214 0.000 1.908 70 A HA -0.021 4.300 4.320 0.002 0.000 0.218 70 A C 2.209 179.993 177.584 0.333 0.000 1.181 70 A CA 1.782 53.961 52.037 0.237 0.000 0.627 70 A CB -0.601 18.553 19.000 0.258 0.000 0.818 70 A HN 0.470 nan 8.150 nan 0.000 0.445 71 F N 0.503 120.565 119.950 0.187 0.000 2.075 71 F HA -0.143 4.385 4.527 0.002 0.000 0.297 71 F C 2.674 178.536 175.800 0.103 0.000 1.113 71 F CA 1.886 59.975 58.000 0.149 0.000 1.218 71 F CB -0.480 38.554 39.000 0.056 0.000 0.984 71 F HN 0.211 nan 8.300 nan 0.000 0.472 72 S N 0.230 116.165 115.700 0.391 0.000 2.372 72 S HA -0.256 4.215 4.470 0.002 0.000 0.227 72 S C 1.654 176.312 174.600 0.097 0.000 1.044 72 S CA 1.996 60.392 58.200 0.327 0.000 1.050 72 S CB -0.607 62.949 63.200 0.593 0.000 0.901 72 S HN 0.526 nan 8.310 nan 0.000 0.447 73 D N 0.244 120.704 120.400 0.099 0.000 2.219 73 D HA 0.017 4.657 4.640 0.002 0.000 0.205 73 D C 2.004 178.288 176.300 -0.026 0.000 0.970 73 D CA 1.024 55.051 54.000 0.045 0.000 0.851 73 D CB -0.914 39.902 40.800 0.026 0.000 0.943 73 D HN 0.522 nan 8.370 nan 0.000 0.488 74 G N 0.723 109.455 108.800 -0.113 0.000 2.443 74 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 74 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 74 G C 1.568 176.371 174.900 -0.162 0.000 1.131 74 G CA 0.021 45.010 45.100 -0.185 0.000 0.775 74 G HN 0.272 nan 8.290 nan 0.000 0.547 75 L N 0.464 121.524 121.223 -0.272 0.000 2.551 75 L HA 0.100 4.441 4.340 0.002 0.000 0.228 75 L C 2.711 179.479 176.870 -0.170 0.000 1.153 75 L CA 0.508 55.160 54.840 -0.314 0.000 0.851 75 L CB -0.025 41.739 42.059 -0.492 0.000 0.959 75 L HN 0.329 nan 8.230 nan 0.000 0.451 76 A N -1.749 121.028 122.820 -0.072 0.000 2.348 76 A HA 0.080 4.400 4.320 0.002 0.000 0.224 76 A C 0.372 177.704 177.584 -0.421 0.000 1.227 76 A CA 0.024 51.955 52.037 -0.177 0.000 0.885 76 A CB -0.233 18.675 19.000 -0.153 0.000 0.933 76 A HN 0.466 nan 8.150 nan 0.000 0.506 77 H N -1.420 117.552 119.070 -0.165 0.000 2.790 77 H HA 0.293 4.850 4.556 0.001 0.000 0.232 77 H C 0.545 175.786 175.328 -0.145 0.000 1.313 77 H CA -0.633 55.323 56.048 -0.154 0.000 1.011 77 H CB 0.020 29.672 29.762 -0.183 0.000 2.105 77 H HN 0.160 nan 8.280 nan 0.000 0.580 78 L N 0.504 121.686 121.223 -0.069 0.000 2.450 78 L HA -0.075 4.266 4.340 0.002 0.000 0.224 78 L C 0.777 177.606 176.870 -0.067 0.000 1.149 78 L CA 1.553 56.337 54.840 -0.093 0.000 0.816 78 L CB 0.061 42.038 42.059 -0.138 0.000 0.932 78 L HN 0.389 nan 8.230 nan 0.000 0.449 79 D N -1.439 118.929 120.400 -0.053 0.000 2.402 79 D HA 0.107 4.748 4.640 0.002 0.000 0.216 79 D C 0.074 176.357 176.300 -0.028 0.000 1.128 79 D CA 0.202 54.177 54.000 -0.042 0.000 0.833 79 D CB 0.209 40.980 40.800 -0.049 0.000 0.971 79 D HN 0.241 nan 8.370 nan 0.000 0.503 80 N N 0.522 119.211 118.700 -0.018 0.000 3.091 80 N HA 0.031 4.772 4.740 0.002 0.000 0.185 80 N C 0.439 175.932 175.510 -0.028 0.000 1.398 80 N CA -0.003 53.034 53.050 -0.022 0.000 0.938 80 N CB -0.197 38.280 38.487 -0.016 0.000 1.605 80 N HN -0.171 nan 8.380 nan 0.000 0.597 81 L N 0.133 121.351 121.223 -0.009 0.000 2.156 81 L HA 0.041 4.382 4.340 0.002 0.000 0.208 81 L C 2.126 179.050 176.870 0.091 0.000 1.095 81 L CA 0.764 55.641 54.840 0.061 0.000 0.770 81 L CB -0.135 41.991 42.059 0.112 0.000 0.914 81 L HN 0.299 nan 8.230 nan 0.000 0.439 82 K N 0.645 121.046 120.400 0.002 0.000 1.991 82 K HA -0.129 4.192 4.320 0.002 0.000 0.212 82 K C 2.069 178.669 176.600 0.000 0.000 1.049 82 K CA 1.654 57.915 56.287 -0.044 0.000 0.932 82 K CB -0.666 31.697 32.500 -0.227 0.000 0.717 82 K HN 0.284 nan 8.250 nan 0.000 0.441 83 G N -1.056 107.719 108.800 -0.042 0.000 2.422 83 G HA2 -0.196 3.765 3.960 0.002 0.000 0.218 83 G HA3 -0.196 3.765 3.960 0.002 0.000 0.218 83 G C 1.361 176.181 174.900 -0.133 0.000 1.140 83 G CA 1.338 46.408 45.100 -0.050 0.000 0.775 83 G HN 0.326 nan 8.290 nan 0.000 0.545 84 T N 0.578 114.982 114.554 -0.249 0.000 2.904 84 T HA 0.017 4.367 4.350 0.002 0.000 0.267 84 T C 1.452 175.792 174.700 -0.600 0.000 1.059 84 T CA 0.592 62.356 62.100 -0.560 0.000 1.137 84 T CB -0.222 68.132 68.868 -0.856 0.000 0.879 84 T HN 0.307 nan 8.240 nan 0.000 0.467 85 F N 0.637 120.537 119.950 -0.083 0.000 2.641 85 F HA 0.534 5.062 4.527 0.002 0.000 0.302 85 F C 2.018 177.826 175.800 0.013 0.000 1.098 85 F CA -0.635 57.335 58.000 -0.050 0.000 1.318 85 F CB -0.296 38.656 39.000 -0.081 0.000 1.035 85 F HN 0.072 nan 8.300 nan 0.000 0.551 86 A N 0.448 123.353 122.820 0.142 0.000 1.859 86 A HA -0.217 4.104 4.320 0.002 0.000 0.217 86 A C 2.294 179.948 177.584 0.117 0.000 1.198 86 A CA 2.673 54.800 52.037 0.149 0.000 0.629 86 A CB -1.173 17.892 19.000 0.109 0.000 0.830 86 A HN 0.329 nan 8.150 nan 0.000 0.446 87 T N -0.230 114.370 114.554 0.076 0.000 2.821 87 T HA -0.089 4.262 4.350 0.002 0.000 0.267 87 T C 1.750 176.510 174.700 0.100 0.000 1.046 87 T CA 1.344 63.482 62.100 0.062 0.000 1.139 87 T CB -0.291 68.594 68.868 0.029 0.000 0.871 87 T HN 0.194 nan 8.240 nan 0.000 0.454 88 L N 1.158 122.475 121.223 0.156 0.000 2.141 88 L HA 0.094 4.435 4.340 0.002 0.000 0.209 88 L C 2.641 179.695 176.870 0.306 0.000 1.094 88 L CA 1.258 56.249 54.840 0.251 0.000 0.763 88 L CB -1.037 41.210 42.059 0.314 0.000 0.908 88 L HN 0.196 nan 8.230 nan 0.000 0.437 89 S N -0.836 114.998 115.700 0.223 0.000 2.355 89 S HA -0.175 4.296 4.470 0.002 0.000 0.222 89 S C 1.836 176.499 174.600 0.104 0.000 1.031 89 S CA 1.337 59.668 58.200 0.218 0.000 0.993 89 S CB -0.147 63.194 63.200 0.236 0.000 0.859 89 S HN 0.568 nan 8.310 nan 0.000 0.453 90 E N 0.621 120.858 120.200 0.062 0.000 2.085 90 E HA -0.190 4.161 4.350 0.002 0.000 0.194 90 E C 2.141 178.709 176.600 -0.054 0.000 0.994 90 E CA 1.352 57.745 56.400 -0.011 0.000 0.801 90 E CB -0.429 29.278 29.700 0.011 0.000 0.743 90 E HN 0.441 nan 8.360 nan 0.000 0.453 91 L N 0.892 122.112 121.223 -0.004 0.000 2.042 91 L HA -0.196 4.145 4.340 0.002 0.000 0.210 91 L C 2.033 178.825 176.870 -0.129 0.000 1.076 91 L CA 2.025 56.828 54.840 -0.061 0.000 0.749 91 L CB -0.540 41.497 42.059 -0.037 0.000 0.893 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -2.265 116.783 119.070 -0.037 0.000 2.423 92 H HA -0.135 4.422 4.556 0.002 0.000 0.297 92 H C 2.320 177.561 175.328 -0.145 0.000 1.075 92 H CA 1.735 57.809 56.048 0.043 0.000 1.342 92 H CB -0.252 29.726 29.762 0.361 0.000 1.395 92 H HN 0.553 nan 8.280 nan 0.000 0.530 93 C N 0.265 119.324 119.300 -0.403 0.000 2.675 93 C HA -0.086 4.375 4.460 0.002 0.000 0.285 93 C C 2.243 176.994 174.990 -0.398 0.000 1.282 93 C CA 0.969 59.537 59.018 -0.749 0.000 1.708 93 C CB -0.441 26.689 27.740 -1.016 0.000 2.134 93 C HN 0.567 nan 8.230 nan 0.000 0.494 94 D N -0.025 120.194 120.400 -0.302 0.000 2.219 94 D HA -0.062 4.579 4.640 0.002 0.000 0.205 94 D C 2.036 178.148 176.300 -0.313 0.000 0.970 94 D CA 1.258 55.139 54.000 -0.199 0.000 0.851 94 D CB -0.164 40.610 40.800 -0.043 0.000 0.943 94 D HN 0.503 nan 8.370 nan 0.000 0.488 95 K N -0.721 119.464 120.400 -0.358 0.000 2.325 95 K HA 0.272 4.593 4.320 0.002 0.000 0.203 95 K C 1.949 178.305 176.600 -0.406 0.000 1.128 95 K CA 0.050 56.150 56.287 -0.312 0.000 0.931 95 K CB 0.520 32.921 32.500 -0.165 0.000 1.125 95 K HN -0.050 nan 8.250 nan 0.000 0.487 96 L N -0.059 120.949 121.223 -0.358 0.000 2.416 96 L HA 0.134 4.475 4.340 0.002 0.000 0.216 96 L C -0.298 176.525 176.870 -0.078 0.000 1.098 96 L CA 0.035 54.758 54.840 -0.195 0.000 0.840 96 L CB -0.261 41.693 42.059 -0.175 0.000 0.981 96 L HN 0.348 nan 8.230 nan 0.000 0.462 97 H N -0.371 118.734 119.070 0.058 0.000 2.756 97 H HA -0.098 4.458 4.556 0.001 0.000 0.315 97 H C -0.386 175.059 175.328 0.195 0.000 1.210 97 H CA 0.149 56.268 56.048 0.118 0.000 1.150 97 H CB -2.027 27.801 29.762 0.110 0.000 1.463 97 H HN 0.062 nan 8.280 nan 0.000 0.427 98 V N 1.347 121.366 119.914 0.176 0.000 2.432 98 V HA 0.065 4.186 4.120 0.002 0.000 0.275 98 V C 1.002 177.092 176.094 -0.007 0.000 1.043 98 V CA -0.567 61.675 62.300 -0.096 0.000 0.925 98 V CB 1.850 33.556 31.823 -0.195 0.000 0.985 98 V HN 0.320 nan 8.190 nan 0.000 0.466 99 D N 7.099 127.482 120.400 -0.029 0.000 2.383 99 D HA 0.151 4.792 4.640 0.002 0.000 0.252 99 D C -1.603 174.411 176.300 -0.476 0.000 1.166 99 D CA -1.912 52.017 54.000 -0.119 0.000 0.879 99 D CB 1.819 42.638 40.800 0.031 0.000 1.164 99 D HN 0.212 nan 8.370 nan 0.000 0.462 100 P HA -0.143 nan 4.420 nan 0.000 0.223 100 P C 0.870 177.870 177.300 -0.501 0.000 1.144 100 P CA 0.792 63.400 63.100 -0.820 0.000 0.783 100 P CB 0.274 31.629 31.700 -0.574 0.000 0.771 101 E N 0.372 120.397 120.200 -0.291 0.000 2.153 101 E HA -0.193 4.158 4.350 0.002 0.000 0.194 101 E C 1.563 178.109 176.600 -0.090 0.000 0.988 101 E CA 1.506 57.836 56.400 -0.116 0.000 0.811 101 E CB -1.128 28.557 29.700 -0.024 0.000 0.746 101 E HN 0.263 nan 8.360 nan 0.000 0.466 102 N N -1.022 117.566 118.700 -0.187 0.000 2.149 102 N HA -0.157 4.584 4.740 0.002 0.000 0.188 102 N C 1.158 176.629 175.510 -0.065 0.000 1.019 102 N CA 1.286 54.254 53.050 -0.136 0.000 0.857 102 N CB -0.215 38.108 38.487 -0.272 0.000 0.997 102 N HN 0.152 nan 8.380 nan 0.000 0.426 103 F N 0.911 120.829 119.950 -0.055 0.000 2.216 103 F HA -0.019 4.509 4.527 0.002 0.000 0.300 103 F C 2.167 177.940 175.800 -0.045 0.000 1.085 103 F CA 0.823 58.774 58.000 -0.081 0.000 1.326 103 F CB -0.469 38.450 39.000 -0.136 0.000 1.027 103 F HN -0.045 nan 8.300 nan 0.000 0.497 104 R N -0.119 120.454 120.500 0.121 0.000 2.093 104 R HA 0.026 4.367 4.340 0.002 0.000 0.224 104 R C 2.228 178.568 176.300 0.067 0.000 1.101 104 R CA 0.679 56.829 56.100 0.083 0.000 0.979 104 R CB -0.478 29.858 30.300 0.059 0.000 0.877 104 R HN 0.259 nan 8.270 nan 0.000 0.441 105 L N 0.466 121.723 121.223 0.057 0.000 2.017 105 L HA -0.196 4.144 4.340 0.002 0.000 0.208 105 L C 2.373 179.258 176.870 0.025 0.000 1.073 105 L CA 0.995 55.860 54.840 0.042 0.000 0.745 105 L CB -0.535 41.540 42.059 0.026 0.000 0.894 105 L HN 0.199 nan 8.230 nan 0.000 0.432 106 L N 0.420 121.665 121.223 0.037 0.000 2.012 106 L HA -0.106 4.235 4.340 0.002 0.000 0.210 106 L C 2.407 179.275 176.870 -0.003 0.000 1.073 106 L CA 2.166 57.015 54.840 0.016 0.000 0.748 106 L CB -1.054 41.031 42.059 0.043 0.000 0.891 106 L HN 0.159 nan 8.230 nan 0.000 0.431 107 G N -0.605 108.210 108.800 0.025 0.000 2.476 107 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 107 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 107 G C 1.453 176.376 174.900 0.038 0.000 1.164 107 G CA 1.070 46.189 45.100 0.031 0.000 0.768 107 G HN 0.476 nan 8.290 nan 0.000 0.560 108 N N 0.136 118.862 118.700 0.044 0.000 2.188 108 N HA -0.069 4.672 4.740 0.002 0.000 0.184 108 N C 2.361 177.884 175.510 0.022 0.000 1.018 108 N CA 0.971 54.050 53.050 0.049 0.000 0.858 108 N CB -0.477 38.041 38.487 0.053 0.000 0.989 108 N HN 0.203 nan 8.380 nan 0.000 0.426 109 V N 1.516 121.427 119.914 -0.004 0.000 2.295 109 V HA -0.189 3.931 4.120 0.002 0.000 0.246 109 V C 2.394 178.459 176.094 -0.048 0.000 1.049 109 V CA 1.039 63.321 62.300 -0.030 0.000 1.024 109 V CB -0.571 31.227 31.823 -0.043 0.000 0.648 109 V HN 0.197 nan 8.190 nan 0.000 0.447 110 L N 0.295 121.480 121.223 -0.063 0.000 1.997 110 L HA -0.190 4.151 4.340 0.002 0.000 0.216 110 L C 2.396 179.209 176.870 -0.095 0.000 1.074 110 L CA 2.109 56.886 54.840 -0.104 0.000 0.763 110 L CB -0.756 41.205 42.059 -0.164 0.000 0.890 110 L HN 0.168 nan 8.230 nan 0.000 0.434 111 V N -1.198 118.702 119.914 -0.023 0.000 2.392 111 V HA -0.369 3.752 4.120 0.002 0.000 0.249 111 V C 2.644 178.683 176.094 -0.092 0.000 1.059 111 V CA 1.887 64.188 62.300 0.001 0.000 1.051 111 V CB -1.005 30.925 31.823 0.178 0.000 0.658 111 V HN 0.658 nan 8.190 nan 0.000 0.455 112 C N -0.875 118.401 119.300 -0.040 0.000 2.440 112 C HA -0.070 4.390 4.460 0.002 0.000 0.278 112 C C 2.753 177.710 174.990 -0.055 0.000 1.295 112 C CA 0.589 59.585 59.018 -0.037 0.000 1.738 112 C CB -0.781 26.945 27.740 -0.023 0.000 1.987 112 C HN 0.440 nan 8.230 nan 0.000 0.492 113 V N 1.157 121.031 119.914 -0.066 0.000 2.295 113 V HA -0.221 3.900 4.120 0.002 0.000 0.246 113 V C 2.360 178.421 176.094 -0.055 0.000 1.049 113 V CA 1.930 64.227 62.300 -0.005 0.000 1.024 113 V CB -0.620 31.159 31.823 -0.072 0.000 0.648 113 V HN 0.543 nan 8.190 nan 0.000 0.447 114 L N 0.154 121.206 121.223 -0.285 0.000 2.042 114 L HA -0.202 4.139 4.340 0.002 0.000 0.210 114 L C 2.732 179.308 176.870 -0.491 0.000 1.076 114 L CA 1.759 56.344 54.840 -0.426 0.000 0.749 114 L CB -0.899 40.709 42.059 -0.752 0.000 0.893 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.732 121.665 122.820 -0.705 0.000 1.902 115 A HA -0.297 4.024 4.320 0.002 0.000 0.217 115 A C 2.164 179.768 177.584 0.032 0.000 1.181 115 A CA 1.930 53.785 52.037 -0.303 0.000 0.623 115 A CB -0.834 18.135 19.000 -0.052 0.000 0.818 115 A HN 0.506 nan 8.150 nan 0.000 0.443 116 H N -0.413 118.628 119.070 -0.049 0.000 2.319 116 H HA -0.175 4.382 4.556 0.002 0.000 0.297 116 H C 1.969 177.246 175.328 -0.085 0.000 1.097 116 H CA 2.335 58.369 56.048 -0.024 0.000 1.285 116 H CB -0.450 29.327 29.762 0.026 0.000 1.368 116 H HN 0.701 nan 8.280 nan 0.000 0.495 117 H N -1.804 117.105 119.070 -0.268 0.000 2.307 117 H HA -0.076 4.481 4.556 0.001 0.000 0.303 117 H C 1.507 176.528 175.328 -0.511 0.000 1.073 117 H CA 1.415 57.182 56.048 -0.469 0.000 1.338 117 H CB -0.125 29.311 29.762 -0.544 0.000 1.389 117 H HN 0.367 nan 8.280 nan 0.000 0.503 118 F N 0.473 120.417 119.950 -0.010 0.000 2.727 118 F HA 0.164 4.691 4.527 0.001 0.000 0.302 118 F C 1.971 177.801 175.800 0.049 0.000 1.097 118 F CA 0.339 58.351 58.000 0.020 0.000 1.330 118 F CB 0.056 39.096 39.000 0.067 0.000 1.084 118 F HN 0.230 nan 8.300 nan 0.000 0.578 119 G N 2.243 111.138 108.800 0.158 0.000 2.700 119 G HA2 -0.492 3.469 3.960 0.002 0.000 0.350 119 G HA3 -0.492 3.469 3.960 0.002 0.000 0.350 119 G C 1.649 176.665 174.900 0.194 0.000 1.250 119 G CA 1.278 46.459 45.100 0.136 0.000 0.978 119 G HN 0.401 nan 8.290 nan 0.000 0.551 120 K N 0.460 120.943 120.400 0.138 0.000 2.077 120 K HA -0.236 4.085 4.320 0.002 0.000 0.213 120 K C 2.157 178.848 176.600 0.152 0.000 1.051 120 K CA 2.286 58.647 56.287 0.123 0.000 0.929 120 K CB -0.451 32.101 32.500 0.087 0.000 0.715 120 K HN 0.611 nan 8.250 nan 0.000 0.451 121 E N 0.185 120.505 120.200 0.200 0.000 2.160 121 E HA -0.126 4.225 4.350 0.002 0.000 0.195 121 E C 0.053 176.775 176.600 0.204 0.000 0.991 121 E CA 0.617 57.136 56.400 0.198 0.000 0.810 121 E CB -0.067 29.796 29.700 0.272 0.000 0.742 121 E HN 0.293 nan 8.360 nan 0.000 0.466 122 F N 1.965 121.971 119.950 0.092 0.000 2.626 122 F HA 0.102 4.629 4.527 0.001 0.000 0.353 122 F C 0.208 176.043 175.800 0.059 0.000 1.230 122 F CA -0.381 57.654 58.000 0.057 0.000 1.298 122 F CB -0.300 38.753 39.000 0.087 0.000 1.670 122 F HN -0.208 nan 8.300 nan 0.000 0.633 123 T N 1.894 116.374 114.554 -0.125 0.000 2.828 123 T HA 0.259 4.610 4.350 0.002 0.000 0.290 123 T C -1.611 172.961 174.700 -0.213 0.000 1.019 123 T CA -1.646 60.389 62.100 -0.107 0.000 1.031 123 T CB 1.417 70.254 68.868 -0.052 0.000 1.001 123 T HN 0.169 nan 8.240 nan 0.000 0.531 124 P HA -0.064 nan 4.420 nan 0.000 0.216 124 P C -1.487 175.744 177.300 -0.114 0.000 1.157 124 P CA 1.499 64.542 63.100 -0.096 0.000 0.880 124 P CB -1.181 30.497 31.700 -0.037 0.000 0.791 125 P HA -0.067 nan 4.420 nan 0.000 0.219 125 P C 1.510 178.746 177.300 -0.106 0.000 1.150 125 P CA 0.961 64.014 63.100 -0.078 0.000 0.814 125 P CB -0.352 31.316 31.700 -0.055 0.000 0.787 126 V N -0.053 119.755 119.914 -0.177 0.000 2.488 126 V HA -0.204 3.917 4.120 0.002 0.000 0.246 126 V C 2.727 178.653 176.094 -0.281 0.000 1.046 126 V CA 1.645 63.831 62.300 -0.189 0.000 1.053 126 V CB -1.242 30.454 31.823 -0.212 0.000 0.679 126 V HN 0.160 nan 8.190 nan 0.000 0.458 127 Q N 0.589 120.038 119.800 -0.586 0.000 2.084 127 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 127 Q C 2.220 178.206 176.000 -0.023 0.000 0.978 127 Q CA 2.131 57.683 55.803 -0.418 0.000 0.844 127 Q CB -0.307 28.236 28.738 -0.326 0.000 0.898 127 Q HN 0.591 nan 8.270 nan 0.000 0.426 128 A N 0.998 123.786 122.820 -0.054 0.000 1.883 128 A HA -0.173 4.148 4.320 0.002 0.000 0.217 128 A C 2.338 179.924 177.584 0.003 0.000 1.186 128 A CA 1.972 54.005 52.037 -0.008 0.000 0.624 128 A CB -1.154 17.832 19.000 -0.023 0.000 0.822 128 A HN 0.606 nan 8.150 nan 0.000 0.444 129 A N -2.006 120.800 122.820 -0.023 0.000 1.930 129 A HA -0.054 4.267 4.320 0.002 0.000 0.217 129 A C 2.080 179.608 177.584 -0.093 0.000 1.175 129 A CA 1.496 53.487 52.037 -0.077 0.000 0.627 129 A CB -0.725 18.199 19.000 -0.127 0.000 0.815 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 Y N 0.192 120.510 120.300 0.031 0.000 2.293 130 Y HA -0.167 4.384 4.550 0.001 0.000 0.291 130 Y C 2.787 178.756 175.900 0.115 0.000 1.137 130 Y CA 1.670 59.840 58.100 0.118 0.000 1.202 130 Y CB 0.030 38.651 38.460 0.268 0.000 0.990 130 Y HN 0.333 nan 8.280 nan 0.000 0.537 131 Q N 0.331 120.255 119.800 0.207 0.000 2.119 131 Q HA -0.167 4.173 4.340 0.002 0.000 0.201 131 Q C 1.935 177.988 176.000 0.087 0.000 0.972 131 Q CA 1.250 57.141 55.803 0.146 0.000 0.847 131 Q CB -0.219 28.584 28.738 0.108 0.000 0.903 131 Q HN 0.513 nan 8.270 nan 0.000 0.433 132 K N 0.101 120.527 120.400 0.043 0.000 2.155 132 K HA -0.041 4.280 4.320 0.002 0.000 0.203 132 K C 2.173 178.770 176.600 -0.006 0.000 1.052 132 K CA 0.874 57.168 56.287 0.012 0.000 0.948 132 K CB 0.115 32.606 32.500 -0.016 0.000 0.728 132 K HN -0.003 nan 8.250 nan 0.000 0.448 133 V N 1.446 121.344 119.914 -0.027 0.000 2.323 133 V HA -0.201 3.920 4.120 0.002 0.000 0.244 133 V C 2.432 178.552 176.094 0.043 0.000 1.041 133 V CA 1.676 63.943 62.300 -0.056 0.000 1.025 133 V CB -0.459 31.260 31.823 -0.174 0.000 0.656 133 V HN 0.194 nan 8.190 nan 0.000 0.451 134 V N -0.255 119.747 119.914 0.146 0.000 2.343 134 V HA -0.179 3.942 4.120 0.002 0.000 0.247 134 V C 2.493 178.643 176.094 0.094 0.000 1.051 134 V CA 2.034 64.444 62.300 0.184 0.000 1.036 134 V CB -1.475 30.465 31.823 0.193 0.000 0.654 134 V HN 0.379 nan 8.190 nan 0.000 0.451 135 A N 1.442 124.303 122.820 0.068 0.000 1.877 135 A HA 0.054 4.375 4.320 0.002 0.000 0.216 135 A C 2.458 180.054 177.584 0.020 0.000 1.186 135 A CA 2.097 54.161 52.037 0.045 0.000 0.620 135 A CB -1.631 17.395 19.000 0.042 0.000 0.822 135 A HN 0.735 nan 8.150 nan 0.000 0.443 136 G N -0.474 108.329 108.800 0.005 0.000 2.476 136 G HA2 -0.181 3.780 3.960 0.002 0.000 0.218 136 G HA3 -0.181 3.780 3.960 0.002 0.000 0.218 136 G C 1.548 176.421 174.900 -0.045 0.000 1.164 136 G CA 1.356 46.446 45.100 -0.017 0.000 0.768 136 G HN 0.322 nan 8.290 nan 0.000 0.560 137 V N 1.570 121.440 119.914 -0.073 0.000 2.287 137 V HA -0.168 3.953 4.120 0.002 0.000 0.248 137 V C 3.364 179.305 176.094 -0.256 0.000 1.053 137 V CA 2.193 64.367 62.300 -0.210 0.000 1.027 137 V CB -0.932 30.769 31.823 -0.203 0.000 0.646 137 V HN 0.504 nan 8.190 nan 0.000 0.447 138 A N -0.034 122.718 122.820 -0.113 0.000 1.908 138 A HA -0.266 4.055 4.320 0.002 0.000 0.218 138 A C 2.119 179.704 177.584 0.001 0.000 1.181 138 A CA 2.151 54.170 52.037 -0.031 0.000 0.627 138 A CB -0.711 18.335 19.000 0.077 0.000 0.818 138 A HN 0.621 nan 8.150 nan 0.000 0.445 139 N N 0.105 118.806 118.700 0.002 0.000 2.084 139 N HA -0.126 4.615 4.740 0.002 0.000 0.190 139 N C 2.037 177.578 175.510 0.052 0.000 1.030 139 N CA 1.451 54.522 53.050 0.034 0.000 0.849 139 N CB -0.388 38.115 38.487 0.026 0.000 1.012 139 N HN 0.468 nan 8.380 nan 0.000 0.423 140 A N 1.636 124.455 122.820 -0.001 0.000 1.883 140 A HA -0.086 4.235 4.320 0.002 0.000 0.217 140 A C 2.353 179.985 177.584 0.079 0.000 1.186 140 A CA 0.978 53.047 52.037 0.053 0.000 0.624 140 A CB -0.874 18.182 19.000 0.093 0.000 0.822 140 A HN 0.230 nan 8.150 nan 0.000 0.444 141 L N -1.108 120.028 121.223 -0.146 0.000 2.265 141 L HA -0.159 4.182 4.340 0.002 0.000 0.215 141 L C 2.708 179.672 176.870 0.156 0.000 1.117 141 L CA 0.880 55.584 54.840 -0.227 0.000 0.782 141 L CB -0.194 41.300 42.059 -0.942 0.000 0.914 141 L HN 0.474 nan 8.230 nan 0.000 0.441 142 A N -2.085 120.855 122.820 0.200 0.000 2.195 142 A HA -0.132 4.189 4.320 0.002 0.000 0.210 142 A C 2.087 179.868 177.584 0.327 0.000 1.165 142 A CA 0.176 52.344 52.037 0.218 0.000 0.806 142 A CB -0.646 18.381 19.000 0.045 0.000 0.847 142 A HN 0.492 nan 8.150 nan 0.000 0.482 143 H N 0.880 120.071 119.070 0.202 0.000 2.353 143 H HA -0.112 4.445 4.556 0.001 0.000 0.298 143 H C 0.676 176.132 175.328 0.213 0.000 1.103 143 H CA 1.765 57.913 56.048 0.168 0.000 1.293 143 H CB 0.122 29.953 29.762 0.115 0.000 1.372 143 H HN 0.236 nan 8.280 nan 0.000 0.501 144 K N 0.591 121.008 120.400 0.029 0.000 2.458 144 K HA 0.001 4.322 4.320 0.002 0.000 0.194 144 K C -0.217 176.482 176.600 0.165 0.000 1.024 144 K CA -0.148 56.121 56.287 -0.030 0.000 1.108 144 K CB -0.272 32.223 32.500 -0.007 0.000 0.846 144 K HN 0.350 nan 8.250 nan 0.000 0.518 145 Y N 1.600 121.951 120.300 0.085 0.000 2.497 145 Y HA -0.050 4.501 4.550 0.002 0.000 0.334 145 Y C 1.152 177.117 175.900 0.109 0.000 1.199 145 Y CA 0.163 58.309 58.100 0.078 0.000 1.425 145 Y CB 0.440 38.929 38.460 0.049 0.000 1.291 145 Y HN 0.284 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.144 119.070 0.123 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.074 0.000 1.023 146 H CB 0.000 29.776 29.762 0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496