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 3is7_1_S DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 3 G C 0.000 174.881 174.900 -0.032 0.000 0.946 3 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 4 D N 1.846 122.242 120.400 -0.007 0.000 2.390 4 D HA 0.139 4.781 4.640 0.004 0.000 0.249 4 D C 1.335 177.656 176.300 0.034 0.000 1.144 4 D CA -0.242 53.771 54.000 0.022 0.000 0.880 4 D CB 1.818 42.646 40.800 0.046 0.000 1.182 4 D HN 0.201 nan 8.370 nan 0.000 0.451 5 K N 3.808 124.221 120.400 0.020 0.000 2.097 5 K HA -0.112 4.211 4.320 0.004 0.000 0.205 5 K C 1.867 178.458 176.600 -0.014 0.000 1.050 5 K CA 1.427 57.712 56.287 -0.003 0.000 0.938 5 K CB -0.119 32.371 32.500 -0.017 0.000 0.718 5 K HN 0.518 nan 8.250 nan 0.000 0.442 6 K N -0.271 120.127 120.400 -0.005 0.000 2.228 6 K HA 0.065 4.388 4.320 0.004 0.000 0.202 6 K C 2.013 178.611 176.600 -0.004 0.000 1.051 6 K CA 1.014 57.235 56.287 -0.110 0.000 0.960 6 K CB -0.076 32.239 32.500 -0.308 0.000 0.743 6 K HN 0.073 nan 8.250 nan 0.000 0.458 7 V N 1.782 121.795 119.914 0.165 0.000 2.261 7 V HA -0.280 3.842 4.120 0.004 0.000 0.246 7 V C 2.097 178.265 176.094 0.124 0.000 1.047 7 V CA 1.729 64.157 62.300 0.213 0.000 1.015 7 V CB -0.362 31.561 31.823 0.168 0.000 0.642 7 V HN 0.287 nan 8.190 nan 0.000 0.446 8 I N -0.255 120.352 120.570 0.063 0.000 2.151 8 I HA -0.363 3.810 4.170 0.004 0.000 0.243 8 I C 2.715 178.839 176.117 0.012 0.000 1.080 8 I CA 1.831 63.151 61.300 0.033 0.000 1.339 8 I CB -0.523 37.482 38.000 0.009 0.000 1.039 8 I HN 0.417 nan 8.210 nan 0.000 0.409 9 Q N -0.326 119.453 119.800 -0.036 0.000 2.084 9 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 9 Q C 2.315 178.255 176.000 -0.099 0.000 0.978 9 Q CA 1.334 57.079 55.803 -0.097 0.000 0.844 9 Q CB -0.294 28.330 28.738 -0.190 0.000 0.898 9 Q HN 0.593 nan 8.270 nan 0.000 0.426 10 H N 0.704 119.747 119.070 -0.044 0.000 2.319 10 H HA -0.093 4.465 4.556 0.004 0.000 0.299 10 H C 2.232 177.559 175.328 -0.002 0.000 1.092 10 H CA 1.250 57.283 56.048 -0.025 0.000 1.302 10 H CB -0.152 29.602 29.762 -0.014 0.000 1.373 10 H HN 0.224 nan 8.280 nan 0.000 0.497 11 L N 0.451 121.757 121.223 0.138 0.000 2.083 11 L HA -0.189 4.154 4.340 0.004 0.000 0.209 11 L C 2.323 179.225 176.870 0.054 0.000 1.083 11 L CA 0.905 55.796 54.840 0.085 0.000 0.752 11 L CB -0.392 41.712 42.059 0.075 0.000 0.899 11 L HN 0.220 nan 8.230 nan 0.000 0.433 12 N N 0.328 119.048 118.700 0.033 0.000 2.244 12 N HA -0.182 4.560 4.740 0.004 0.000 0.183 12 N C 1.786 177.301 175.510 0.008 0.000 1.016 12 N CA 1.072 54.129 53.050 0.012 0.000 0.866 12 N CB 0.014 38.498 38.487 -0.006 0.000 0.980 12 N HN 0.340 nan 8.380 nan 0.000 0.430 13 K N 0.745 121.152 120.400 0.012 0.000 2.025 13 K HA -0.021 4.302 4.320 0.004 0.000 0.207 13 K C 1.812 178.430 176.600 0.030 0.000 1.049 13 K CA 0.781 57.075 56.287 0.012 0.000 0.933 13 K CB 0.045 32.553 32.500 0.012 0.000 0.714 13 K HN -0.060 nan 8.250 nan 0.000 0.438 14 I N 1.702 122.302 120.570 0.050 0.000 2.208 14 I HA -0.254 3.918 4.170 0.004 0.000 0.245 14 I C 2.384 178.519 176.117 0.031 0.000 1.097 14 I CA 0.921 62.246 61.300 0.042 0.000 1.363 14 I CB -1.319 36.708 38.000 0.044 0.000 1.051 14 I HN 0.300 nan 8.210 nan 0.000 0.413 15 L N 1.809 123.051 121.223 0.030 0.000 2.012 15 L HA -0.105 4.237 4.340 0.004 0.000 0.210 15 L C 2.472 179.349 176.870 0.010 0.000 1.073 15 L CA 2.358 57.213 54.840 0.024 0.000 0.748 15 L CB -1.434 40.638 42.059 0.023 0.000 0.891 15 L HN 0.237 nan 8.230 nan 0.000 0.431 16 G N -0.579 108.223 108.800 0.004 0.000 2.469 16 G HA2 -0.350 3.613 3.960 0.004 0.000 0.219 16 G HA3 -0.350 3.613 3.960 0.004 0.000 0.219 16 G C 1.437 176.331 174.900 -0.010 0.000 1.150 16 G CA 0.996 46.092 45.100 -0.007 0.000 0.763 16 G HN 0.514 nan 8.290 nan 0.000 0.561 17 N N 0.804 119.505 118.700 0.000 0.000 2.120 17 N HA -0.065 4.678 4.740 0.004 0.000 0.188 17 N C 2.096 177.597 175.510 -0.015 0.000 1.024 17 N CA 1.028 54.076 53.050 -0.003 0.000 0.852 17 N CB -0.271 38.226 38.487 0.017 0.000 1.003 17 N HN 0.316 nan 8.380 nan 0.000 0.424 18 E N 0.959 121.162 120.200 0.005 0.000 2.110 18 E HA -0.053 4.299 4.350 0.004 0.000 0.193 18 E C 2.228 178.808 176.600 -0.033 0.000 0.988 18 E CA 0.360 56.767 56.400 0.012 0.000 0.804 18 E CB -0.228 29.504 29.700 0.054 0.000 0.745 18 E HN 0.399 nan 8.360 nan 0.000 0.458 19 L N 0.424 121.628 121.223 -0.033 0.000 2.093 19 L HA -0.122 4.220 4.340 0.004 0.000 0.208 19 L C 2.496 179.318 176.870 -0.081 0.000 1.085 19 L CA 0.734 55.544 54.840 -0.050 0.000 0.755 19 L CB -0.334 41.702 42.059 -0.038 0.000 0.904 19 L HN 0.079 nan 8.230 nan 0.000 0.435 20 I N -0.133 120.385 120.570 -0.087 0.000 2.202 20 I HA -0.270 3.902 4.170 0.004 0.000 0.242 20 I C 2.834 178.824 176.117 -0.212 0.000 1.091 20 I CA 1.146 62.376 61.300 -0.116 0.000 1.368 20 I CB -0.511 37.436 38.000 -0.089 0.000 1.058 20 I HN 0.191 nan 8.210 nan 0.000 0.410 21 A N 1.160 123.816 122.820 -0.273 0.000 1.908 21 A HA -0.207 4.115 4.320 0.004 0.000 0.218 21 A C 2.296 179.505 177.584 -0.624 0.000 1.181 21 A CA 1.632 53.284 52.037 -0.642 0.000 0.627 21 A CB -0.894 17.823 19.000 -0.470 0.000 0.818 21 A HN 0.387 nan 8.150 nan 0.000 0.445 22 I N -0.181 120.241 120.570 -0.247 0.000 2.163 22 I HA -0.296 3.877 4.170 0.004 0.000 0.243 22 I C 2.241 178.336 176.117 -0.037 0.000 1.085 22 I CA 1.629 62.877 61.300 -0.087 0.000 1.347 22 I CB -0.426 37.540 38.000 -0.057 0.000 1.044 22 I HN 0.299 nan 8.210 nan 0.000 0.408 23 N N 0.207 118.853 118.700 -0.091 0.000 2.142 23 N HA -0.206 4.537 4.740 0.004 0.000 0.186 23 N C 1.741 177.212 175.510 -0.065 0.000 1.023 23 N CA 0.999 54.018 53.050 -0.052 0.000 0.852 23 N CB -0.286 38.154 38.487 -0.079 0.000 0.998 23 N HN 0.392 nan 8.380 nan 0.000 0.424 24 Q N -0.605 119.084 119.800 -0.186 0.000 2.016 24 Q HA -0.148 4.195 4.340 0.004 0.000 0.200 24 Q C 1.289 177.195 176.000 -0.158 0.000 0.978 24 Q CA 1.296 56.933 55.803 -0.277 0.000 0.833 24 Q CB -0.117 28.433 28.738 -0.313 0.000 0.895 24 Q HN 0.362 nan 8.270 nan 0.000 0.427 25 Y N -0.596 119.695 120.300 -0.014 0.000 2.274 25 Y HA -0.179 4.374 4.550 0.004 0.000 0.290 25 Y C 1.970 177.925 175.900 0.092 0.000 1.145 25 Y CA 0.562 58.721 58.100 0.098 0.000 1.203 25 Y CB -0.940 37.602 38.460 0.137 0.000 0.984 25 Y HN 0.213 nan 8.280 nan 0.000 0.533 26 F N -0.293 119.728 119.950 0.117 0.000 2.113 26 F HA -0.168 4.361 4.527 0.004 0.000 0.297 26 F C 2.270 178.108 175.800 0.063 0.000 1.103 26 F CA 0.924 58.978 58.000 0.091 0.000 1.248 26 F CB -0.415 38.607 39.000 0.037 0.000 0.999 26 F HN 0.041 nan 8.300 nan 0.000 0.475 27 L N -0.067 121.260 121.223 0.173 0.000 2.046 27 L HA -0.229 4.113 4.340 0.004 0.000 0.208 27 L C 2.294 179.154 176.870 -0.017 0.000 1.077 27 L CA 2.055 56.926 54.840 0.052 0.000 0.747 27 L CB -1.197 40.850 42.059 -0.019 0.000 0.896 27 L HN 0.235 nan 8.230 nan 0.000 0.432 28 H N -1.818 117.190 119.070 -0.103 0.000 2.321 28 H HA -0.164 4.394 4.556 0.004 0.000 0.300 28 H C 2.432 177.632 175.328 -0.214 0.000 1.087 28 H CA 1.065 56.922 56.048 -0.319 0.000 1.319 28 H CB 0.008 29.636 29.762 -0.224 0.000 1.379 28 H HN 0.450 nan 8.280 nan 0.000 0.501 29 S N 0.352 116.158 115.700 0.176 0.000 2.380 29 S HA -0.252 4.221 4.470 0.004 0.000 0.229 29 S C 2.183 176.791 174.600 0.013 0.000 1.050 29 S CA 1.719 60.009 58.200 0.149 0.000 1.100 29 S CB -0.024 63.127 63.200 -0.080 0.000 0.984 29 S HN 0.241 nan 8.310 nan 0.000 0.434 30 R N 0.339 120.764 120.500 -0.125 0.000 2.148 30 R HA 0.279 4.621 4.340 0.004 0.000 0.223 30 R C 2.370 178.558 176.300 -0.187 0.000 1.088 30 R CA 1.119 57.142 56.100 -0.129 0.000 0.985 30 R CB -0.618 29.631 30.300 -0.084 0.000 0.880 30 R HN 0.518 nan 8.270 nan 0.000 0.451 31 M N -1.499 117.916 119.600 -0.308 0.000 2.086 31 M HA -0.193 4.289 4.480 0.004 0.000 0.261 31 M C 1.451 177.328 176.300 -0.705 0.000 1.067 31 M CA 1.442 56.331 55.300 -0.684 0.000 1.116 31 M CB -0.292 31.800 32.600 -0.848 0.000 1.348 31 M HN 0.165 nan 8.290 nan 0.000 0.407 32 W N 1.200 122.313 121.300 -0.310 0.000 2.338 32 W HA -0.145 4.517 4.660 0.003 0.000 0.304 32 W C 2.032 178.546 176.519 -0.009 0.000 1.212 32 W CA 1.372 58.697 57.345 -0.034 0.000 1.264 32 W CB -1.521 27.982 29.460 0.072 0.000 1.142 32 W HN 0.424 nan 8.180 nan 0.000 0.512 33 N N 0.155 118.942 118.700 0.145 0.000 2.149 33 N HA -0.218 4.525 4.740 0.004 0.000 0.188 33 N C 1.297 176.838 175.510 0.052 0.000 1.019 33 N CA 1.658 54.754 53.050 0.076 0.000 0.857 33 N CB -0.509 37.981 38.487 0.006 0.000 0.997 33 N HN 0.025 nan 8.380 nan 0.000 0.426 34 D N 0.101 120.469 120.400 -0.052 0.000 2.144 34 D HA -0.163 4.480 4.640 0.004 0.000 0.199 34 D C 1.100 177.456 176.300 0.094 0.000 0.984 34 D CA 0.949 54.911 54.000 -0.063 0.000 0.834 34 D CB 0.008 40.661 40.800 -0.245 0.000 0.955 34 D HN 0.295 nan 8.370 nan 0.000 0.465 35 W N 0.215 121.575 121.300 0.100 0.000 2.937 35 W HA 0.366 5.028 4.660 0.003 0.000 0.245 35 W C 1.604 178.179 176.519 0.093 0.000 1.306 35 W CA 0.987 58.394 57.345 0.102 0.000 1.470 35 W CB -0.674 28.874 29.460 0.146 0.000 1.132 35 W HN 0.247 nan 8.180 nan 0.000 0.675 36 G N 0.654 109.625 108.800 0.285 0.000 2.137 36 G HA2 -0.285 3.678 3.960 0.004 0.000 0.237 36 G HA3 -0.285 3.678 3.960 0.004 0.000 0.237 36 G C -0.025 174.973 174.900 0.164 0.000 1.002 36 G CA -0.231 44.979 45.100 0.183 0.000 0.702 36 G HN 0.203 nan 8.290 nan 0.000 0.515 37 L N 0.402 121.760 121.223 0.224 0.000 2.701 37 L HA 0.330 4.672 4.340 0.004 0.000 0.237 37 L C 1.825 178.756 176.870 0.101 0.000 1.204 37 L CA -0.657 54.270 54.840 0.145 0.000 1.109 37 L CB 0.407 42.578 42.059 0.187 0.000 1.409 37 L HN 0.077 nan 8.230 nan 0.000 0.428 38 K N 0.509 120.959 120.400 0.084 0.000 2.209 38 K HA -0.167 4.156 4.320 0.004 0.000 0.204 38 K C 1.969 178.602 176.600 0.055 0.000 1.048 38 K CA 1.051 57.380 56.287 0.071 0.000 0.940 38 K CB 0.114 32.655 32.500 0.069 0.000 0.729 38 K HN 0.403 nan 8.250 nan 0.000 0.451 39 R N 1.215 121.739 120.500 0.040 0.000 2.073 39 R HA -0.018 4.325 4.340 0.004 0.000 0.229 39 R C 2.286 178.634 176.300 0.080 0.000 1.120 39 R CA 0.727 56.859 56.100 0.053 0.000 0.967 39 R CB -0.120 30.170 30.300 -0.015 0.000 0.862 39 R HN 0.083 nan 8.270 nan 0.000 0.436 40 L N -0.238 120.963 121.223 -0.036 0.000 2.046 40 L HA -0.083 4.259 4.340 0.004 0.000 0.208 40 L C 2.504 179.329 176.870 -0.075 0.000 1.077 40 L CA 1.471 56.117 54.840 -0.325 0.000 0.747 40 L CB -0.654 40.726 42.059 -1.132 0.000 0.896 40 L HN 0.466 nan 8.230 nan 0.000 0.432 41 G N -0.675 108.172 108.800 0.079 0.000 2.421 41 G HA2 -0.271 3.691 3.960 0.004 0.000 0.216 41 G HA3 -0.271 3.691 3.960 0.004 0.000 0.216 41 G C 1.727 176.697 174.900 0.115 0.000 1.171 41 G CA 0.830 46.048 45.100 0.197 0.000 0.775 41 G HN 0.483 nan 8.290 nan 0.000 0.543 42 A N 0.251 123.118 122.820 0.078 0.000 1.873 42 A HA -0.059 4.264 4.320 0.004 0.000 0.215 42 A C 2.084 179.747 177.584 0.132 0.000 1.186 42 A CA 1.998 54.071 52.037 0.061 0.000 0.616 42 A CB -0.828 18.229 19.000 0.094 0.000 0.823 42 A HN 0.536 nan 8.150 nan 0.000 0.442 43 H N -0.550 118.573 119.070 0.088 0.000 2.352 43 H HA -0.155 4.403 4.556 0.004 0.000 0.299 43 H C 2.010 177.328 175.328 -0.017 0.000 1.097 43 H CA 2.085 58.157 56.048 0.040 0.000 1.311 43 H CB 0.028 29.749 29.762 -0.068 0.000 1.377 43 H HN 0.535 nan 8.280 nan 0.000 0.504 44 E N -0.714 119.577 120.200 0.152 0.000 2.152 44 E HA -0.171 4.182 4.350 0.004 0.000 0.192 44 E C 1.922 178.541 176.600 0.032 0.000 0.983 44 E CA 0.922 57.416 56.400 0.155 0.000 0.818 44 E CB -0.477 29.499 29.700 0.461 0.000 0.758 44 E HN 0.654 nan 8.360 nan 0.000 0.467 45 Y N 0.203 120.416 120.300 -0.145 0.000 2.128 45 Y HA -0.253 4.299 4.550 0.005 0.000 0.284 45 Y C 1.840 177.587 175.900 -0.256 0.000 1.154 45 Y CA 2.543 60.480 58.100 -0.272 0.000 1.149 45 Y CB -0.495 37.731 38.460 -0.391 0.000 0.976 45 Y HN 0.232 nan 8.280 nan 0.000 0.505 46 H N -0.238 118.712 119.070 -0.201 0.000 2.387 46 H HA -0.123 4.436 4.556 0.004 0.000 0.299 46 H C 2.093 177.215 175.328 -0.344 0.000 1.090 46 H CA 1.436 57.295 56.048 -0.314 0.000 1.332 46 H CB 0.072 29.676 29.762 -0.264 0.000 1.386 46 H HN 0.354 nan 8.280 nan 0.000 0.516 47 E N 0.215 120.245 120.200 -0.284 0.000 2.077 47 E HA -0.182 4.171 4.350 0.004 0.000 0.193 47 E C 2.411 179.007 176.600 -0.007 0.000 0.989 47 E CA 0.979 57.209 56.400 -0.283 0.000 0.800 47 E CB -0.430 28.933 29.700 -0.562 0.000 0.746 47 E HN 0.285 nan 8.360 nan 0.000 0.452 48 S N 0.526 116.267 115.700 0.069 0.000 2.359 48 S HA -0.133 4.340 4.470 0.004 0.000 0.224 48 S C 2.003 176.592 174.600 -0.020 0.000 1.035 48 S CA 0.793 59.084 58.200 0.151 0.000 1.018 48 S CB -0.087 63.231 63.200 0.195 0.000 0.876 48 S HN 0.119 nan 8.310 nan 0.000 0.448 49 I N 1.999 122.447 120.570 -0.204 0.000 2.226 49 I HA -0.141 4.031 4.170 0.004 0.000 0.245 49 I C 1.994 178.018 176.117 -0.156 0.000 1.100 49 I CA 1.459 62.633 61.300 -0.210 0.000 1.374 49 I CB -1.411 36.406 38.000 -0.306 0.000 1.057 49 I HN 0.321 nan 8.210 nan 0.000 0.413 50 D N 0.710 121.013 120.400 -0.162 0.000 2.144 50 D HA -0.156 4.487 4.640 0.004 0.000 0.199 50 D C 2.098 178.207 176.300 -0.320 0.000 0.984 50 D CA 0.875 54.724 54.000 -0.252 0.000 0.834 50 D CB -0.083 40.597 40.800 -0.200 0.000 0.955 50 D HN 0.330 nan 8.370 nan 0.000 0.465 51 E N 0.375 120.548 120.200 -0.046 0.000 2.077 51 E HA -0.138 4.214 4.350 0.004 0.000 0.193 51 E C 2.265 178.868 176.600 0.006 0.000 0.989 51 E CA 0.560 57.010 56.400 0.083 0.000 0.800 51 E CB -0.321 29.454 29.700 0.125 0.000 0.746 51 E HN 0.424 nan 8.360 nan 0.000 0.452 52 M N 0.649 120.223 119.600 -0.042 0.000 2.080 52 M HA -0.206 4.276 4.480 0.004 0.000 0.260 52 M C 2.221 178.489 176.300 -0.052 0.000 1.068 52 M CA 1.661 56.934 55.300 -0.045 0.000 1.109 52 M CB -0.329 32.236 32.600 -0.058 0.000 1.342 52 M HN -0.023 nan 8.290 nan 0.000 0.405 53 K N -0.753 119.576 120.400 -0.119 0.000 2.057 53 K HA -0.147 4.176 4.320 0.004 0.000 0.207 53 K C 1.685 178.261 176.600 -0.040 0.000 1.049 53 K CA 1.486 57.704 56.287 -0.115 0.000 0.931 53 K CB -0.384 32.002 32.500 -0.190 0.000 0.714 53 K HN 0.540 nan 8.250 nan 0.000 0.440 54 H N 0.088 119.164 119.070 0.011 0.000 2.357 54 H HA -0.045 4.513 4.556 0.004 0.000 0.301 54 H C 2.189 177.526 175.328 0.016 0.000 1.082 54 H CA 0.766 56.825 56.048 0.018 0.000 1.342 54 H CB 0.024 29.804 29.762 0.030 0.000 1.389 54 H HN 0.267 nan 8.280 nan 0.000 0.511 55 A N 0.987 123.886 122.820 0.131 0.000 1.908 55 A HA -0.259 4.064 4.320 0.004 0.000 0.218 55 A C 2.038 179.652 177.584 0.049 0.000 1.181 55 A CA 2.000 54.078 52.037 0.069 0.000 0.627 55 A CB -0.442 18.579 19.000 0.035 0.000 0.818 55 A HN 0.423 nan 8.150 nan 0.000 0.445 56 D N -0.360 120.062 120.400 0.035 0.000 2.097 56 D HA -0.148 4.495 4.640 0.004 0.000 0.195 56 D C 1.913 178.235 176.300 0.037 0.000 0.989 56 D CA 1.630 55.644 54.000 0.024 0.000 0.827 56 D CB -0.195 40.609 40.800 0.007 0.000 0.966 56 D HN 0.470 nan 8.370 nan 0.000 0.456 57 K N -0.297 120.134 120.400 0.052 0.000 2.097 57 K HA -0.056 4.266 4.320 0.004 0.000 0.205 57 K C 2.409 179.045 176.600 0.059 0.000 1.050 57 K CA 0.521 56.840 56.287 0.055 0.000 0.938 57 K CB -0.081 32.463 32.500 0.073 0.000 0.718 57 K HN 0.241 nan 8.250 nan 0.000 0.442 58 L N 0.888 122.150 121.223 0.066 0.000 1.989 58 L HA -0.218 4.125 4.340 0.004 0.000 0.211 58 L C 2.387 179.291 176.870 0.056 0.000 1.071 58 L CA 1.288 56.165 54.840 0.060 0.000 0.749 58 L CB -0.489 41.604 42.059 0.057 0.000 0.890 58 L HN 0.144 nan 8.230 nan 0.000 0.431 59 I N -0.264 120.334 120.570 0.047 0.000 2.151 59 I HA -0.326 3.847 4.170 0.004 0.000 0.243 59 I C 2.478 178.626 176.117 0.052 0.000 1.080 59 I CA 1.534 62.858 61.300 0.041 0.000 1.339 59 I CB -0.317 37.700 38.000 0.028 0.000 1.039 59 I HN 0.304 nan 8.210 nan 0.000 0.409 60 E N 0.057 120.288 120.200 0.052 0.000 2.106 60 E HA -0.255 4.098 4.350 0.004 0.000 0.192 60 E C 2.216 178.876 176.600 0.100 0.000 0.984 60 E CA 0.855 57.292 56.400 0.061 0.000 0.806 60 E CB -0.050 29.672 29.700 0.036 0.000 0.750 60 E HN 0.229 nan 8.360 nan 0.000 0.458 61 R N 1.245 121.804 120.500 0.098 0.000 2.075 61 R HA -0.060 4.283 4.340 0.004 0.000 0.232 61 R C 2.010 178.411 176.300 0.168 0.000 1.126 61 R CA 1.121 57.311 56.100 0.149 0.000 0.963 61 R CB -0.507 29.860 30.300 0.112 0.000 0.858 61 R HN 0.127 nan 8.270 nan 0.000 0.435 62 I N 0.176 120.809 120.570 0.105 0.000 2.194 62 I HA -0.298 3.874 4.170 0.004 0.000 0.246 62 I C 1.628 177.787 176.117 0.070 0.000 1.093 62 I CA 0.900 62.244 61.300 0.074 0.000 1.355 62 I CB -0.271 37.758 38.000 0.049 0.000 1.046 62 I HN 0.183 nan 8.210 nan 0.000 0.413 63 L N -0.442 120.835 121.223 0.089 0.000 2.109 63 L HA -0.154 4.189 4.340 0.004 0.000 0.207 63 L C 2.256 179.189 176.870 0.105 0.000 1.086 63 L CA 1.629 56.514 54.840 0.076 0.000 0.760 63 L CB -1.278 40.827 42.059 0.076 0.000 0.910 63 L HN 0.205 nan 8.230 nan 0.000 0.437 64 F N 0.265 120.222 119.950 0.012 0.000 2.161 64 F HA -0.193 4.336 4.527 0.004 0.000 0.300 64 F C 2.024 177.831 175.800 0.012 0.000 1.089 64 F CA 1.450 59.458 58.000 0.013 0.000 1.282 64 F CB -0.273 38.736 39.000 0.015 0.000 1.010 64 F HN -0.004 nan 8.300 nan 0.000 0.485 65 L N 1.118 122.269 121.223 -0.120 0.000 2.610 65 L HA -0.042 4.301 4.340 0.004 0.000 0.232 65 L C 0.620 177.385 176.870 -0.175 0.000 1.149 65 L CA 0.889 55.590 54.840 -0.232 0.000 0.872 65 L CB -0.905 41.125 42.059 -0.048 0.000 0.992 65 L HN 0.293 nan 8.230 nan 0.000 0.447 66 E N -1.490 118.635 120.200 -0.125 0.000 2.476 66 E HA -0.185 4.168 4.350 0.004 0.000 0.251 66 E C 0.430 177.004 176.600 -0.043 0.000 1.130 66 E CA 0.398 56.754 56.400 -0.074 0.000 0.736 66 E CB -2.344 27.303 29.700 -0.088 0.000 1.298 66 E HN 0.463 nan 8.360 nan 0.000 0.400 67 G N 0.205 108.990 108.800 -0.024 0.000 2.522 67 G HA2 0.604 4.566 3.960 0.004 0.000 0.304 67 G HA3 0.604 4.566 3.960 0.004 0.000 0.304 67 G C -0.125 174.772 174.900 -0.005 0.000 1.210 67 G CA -0.961 44.131 45.100 -0.013 0.000 0.960 67 G HN 0.117 nan 8.290 nan 0.000 0.497 68 L N 1.534 122.754 121.223 -0.006 0.000 2.276 68 L HA 0.291 4.634 4.340 0.004 0.000 0.286 68 L C -2.158 174.711 176.870 -0.000 0.000 1.024 68 L CA -1.645 53.193 54.840 -0.004 0.000 0.826 68 L CB 1.970 44.024 42.059 -0.009 0.000 1.211 68 L HN 0.264 nan 8.230 nan 0.000 0.422 69 P HA 0.027 nan 4.420 nan 0.000 0.267 69 P C -0.744 176.556 177.300 -0.000 0.000 1.205 69 P CA -0.203 62.902 63.100 0.008 0.000 0.765 69 P CB 0.472 32.179 31.700 0.013 0.000 0.828 70 N N 3.252 121.950 118.700 -0.003 0.000 2.462 70 N HA 0.143 4.885 4.740 0.004 0.000 0.242 70 N C -0.333 175.172 175.510 -0.009 0.000 1.010 70 N CA -0.164 52.881 53.050 -0.008 0.000 0.939 70 N CB -0.044 38.435 38.487 -0.012 0.000 1.127 70 N HN 0.112 nan 8.380 nan 0.000 0.509 71 L N 2.728 123.945 121.223 -0.011 0.000 2.728 71 L HA 0.286 4.629 4.340 0.004 0.000 0.238 71 L C 1.745 178.604 176.870 -0.020 0.000 1.143 71 L CA 0.208 55.039 54.840 -0.015 0.000 0.937 71 L CB 0.120 42.170 42.059 -0.015 0.000 1.225 71 L HN 0.525 nan 8.230 nan 0.000 0.507 72 Q N -0.059 119.730 119.800 -0.018 0.000 2.250 72 Q HA 0.048 4.391 4.340 0.004 0.000 0.200 72 Q C -0.123 175.864 176.000 -0.021 0.000 0.941 72 Q CA 0.913 56.704 55.803 -0.020 0.000 0.872 72 Q CB 0.437 29.164 28.738 -0.018 0.000 0.965 72 Q HN 0.240 nan 8.270 nan 0.000 0.480 73 D N 0.966 121.353 120.400 -0.021 0.000 2.347 73 D HA 0.209 4.851 4.640 0.004 0.000 0.235 73 D C -1.054 175.231 176.300 -0.024 0.000 1.149 73 D CA -0.215 53.772 54.000 -0.022 0.000 0.850 73 D CB 1.107 41.894 40.800 -0.021 0.000 1.061 73 D HN 0.138 nan 8.370 nan 0.000 0.487 74 L N 2.657 123.864 121.223 -0.026 0.000 2.287 74 L HA 0.521 4.863 4.340 0.004 0.000 0.287 74 L C 0.723 177.575 176.870 -0.029 0.000 1.022 74 L CA -0.291 54.530 54.840 -0.031 0.000 0.814 74 L CB 1.436 43.474 42.059 -0.035 0.000 1.217 74 L HN 0.357 nan 8.230 nan 0.000 0.420 75 G N 3.113 111.895 108.800 -0.029 0.000 2.583 75 G HA2 0.115 4.077 3.960 0.004 0.000 0.275 75 G HA3 0.115 4.077 3.960 0.004 0.000 0.275 75 G C -0.708 174.175 174.900 -0.028 0.000 1.342 75 G CA -0.606 44.479 45.100 -0.026 0.000 1.030 75 G HN 0.701 nan 8.290 nan 0.000 0.520 76 K N -0.751 119.635 120.400 -0.023 0.000 2.297 76 K HA 0.359 4.681 4.320 0.004 0.000 0.286 76 K C -0.399 176.184 176.600 -0.029 0.000 1.053 76 K CA -0.474 55.800 56.287 -0.021 0.000 0.940 76 K CB 0.525 33.018 32.500 -0.011 0.000 1.019 76 K HN 0.082 nan 8.250 nan 0.000 0.475 77 L N 5.163 126.363 121.223 -0.038 0.000 2.397 77 L HA 0.256 4.598 4.340 0.004 0.000 0.271 77 L C -0.350 176.502 176.870 -0.029 0.000 1.148 77 L CA 0.190 54.997 54.840 -0.056 0.000 0.825 77 L CB 0.741 42.755 42.059 -0.074 0.000 1.117 77 L HN 0.581 nan 8.230 nan 0.000 0.456 78 L N 5.067 126.280 121.223 -0.017 0.000 2.287 78 L HA 0.374 4.716 4.340 0.004 0.000 0.280 78 L C -0.633 176.274 176.870 0.063 0.000 1.055 78 L CA -0.391 54.470 54.840 0.034 0.000 0.863 78 L CB 0.332 42.432 42.059 0.070 0.000 1.245 78 L HN 0.325 nan 8.230 nan 0.000 0.432 79 I N 2.586 123.195 120.570 0.065 0.000 2.312 79 I HA 0.368 4.540 4.170 0.004 0.000 0.290 79 I C 0.987 177.221 176.117 0.195 0.000 1.008 79 I CA -0.182 61.204 61.300 0.142 0.000 1.226 79 I CB 1.172 39.198 38.000 0.044 0.000 1.371 79 I HN 0.444 nan 8.210 nan 0.000 0.468 80 G N 4.440 113.414 108.800 0.290 0.000 2.562 80 G HA2 0.393 4.356 3.960 0.004 0.000 0.275 80 G HA3 0.393 4.356 3.960 0.004 0.000 0.275 80 G C 0.278 175.223 174.900 0.075 0.000 1.196 80 G CA -0.222 44.936 45.100 0.097 0.000 0.908 80 G HN 0.706 nan 8.290 nan 0.000 0.524 81 E N -0.935 119.314 120.200 0.081 0.000 2.526 81 E HA 0.123 4.475 4.350 0.004 0.000 0.208 81 E C -0.023 176.686 176.600 0.183 0.000 0.997 81 E CA -0.108 56.374 56.400 0.138 0.000 0.961 81 E CB 0.466 30.223 29.700 0.094 0.000 1.030 81 E HN 0.638 nan 8.360 nan 0.000 0.483 82 N N -2.672 116.097 118.700 0.115 0.000 3.106 82 N HA 0.125 4.867 4.740 0.004 0.000 0.253 82 N C 0.273 175.860 175.510 0.128 0.000 1.506 82 N CA -0.540 52.550 53.050 0.068 0.000 0.876 82 N CB 0.585 39.044 38.487 -0.048 0.000 1.452 82 N HN -0.331 nan 8.380 nan 0.000 0.542 83 T N -0.110 114.577 114.554 0.222 0.000 2.652 83 T HA -0.187 4.165 4.350 0.004 0.000 0.267 83 T C 1.489 176.338 174.700 0.248 0.000 1.039 83 T CA 2.128 64.497 62.100 0.448 0.000 1.153 83 T CB -0.421 68.747 68.868 0.500 0.000 0.863 83 T HN 0.652 nan 8.240 nan 0.000 0.428 84 Q N 1.580 121.437 119.800 0.095 0.000 2.096 84 Q HA -0.144 4.198 4.340 0.004 0.000 0.204 84 Q C 1.949 177.965 176.000 0.027 0.000 0.982 84 Q CA 1.520 57.330 55.803 0.012 0.000 0.850 84 Q CB -0.687 28.032 28.738 -0.031 0.000 0.901 84 Q HN 0.574 nan 8.270 nan 0.000 0.422 85 E N 0.338 120.556 120.200 0.031 0.000 2.072 85 E HA -0.080 4.273 4.350 0.004 0.000 0.191 85 E C 2.180 178.791 176.600 0.018 0.000 0.985 85 E CA 1.050 57.465 56.400 0.025 0.000 0.801 85 E CB -0.073 29.642 29.700 0.026 0.000 0.750 85 E HN 0.346 nan 8.360 nan 0.000 0.452 86 M N 0.324 119.894 119.600 -0.050 0.000 2.108 86 M HA -0.211 4.272 4.480 0.004 0.000 0.261 86 M C 2.236 178.543 176.300 0.011 0.000 1.066 86 M CA 1.386 56.517 55.300 -0.282 0.000 1.107 86 M CB -0.191 31.953 32.600 -0.761 0.000 1.356 86 M HN 0.114 nan 8.290 nan 0.000 0.406 87 L N -0.666 120.646 121.223 0.149 0.000 2.017 87 L HA -0.244 4.098 4.340 0.004 0.000 0.208 87 L C 2.661 179.585 176.870 0.090 0.000 1.073 87 L CA 1.262 56.201 54.840 0.165 0.000 0.745 87 L CB -0.688 41.421 42.059 0.084 0.000 0.894 87 L HN 0.291 nan 8.230 nan 0.000 0.432 88 Q N -0.335 119.497 119.800 0.053 0.000 2.135 88 Q HA -0.208 4.135 4.340 0.004 0.000 0.204 88 Q C 2.313 178.361 176.000 0.080 0.000 0.981 88 Q CA 2.158 57.986 55.803 0.042 0.000 0.856 88 Q CB -0.563 28.189 28.738 0.022 0.000 0.902 88 Q HN 0.501 nan 8.270 nan 0.000 0.425 89 C N 0.695 120.067 119.300 0.121 0.000 2.432 89 C HA -0.133 4.329 4.460 0.004 0.000 0.277 89 C C 2.090 177.207 174.990 0.212 0.000 1.249 89 C CA 0.962 60.080 59.018 0.168 0.000 1.725 89 C CB -1.014 26.873 27.740 0.245 0.000 2.028 89 C HN 0.595 nan 8.230 nan 0.000 0.477 90 D N 0.508 121.081 120.400 0.287 0.000 2.144 90 D HA -0.107 4.535 4.640 0.004 0.000 0.199 90 D C 1.867 178.256 176.300 0.149 0.000 0.984 90 D CA 0.818 55.020 54.000 0.337 0.000 0.834 90 D CB -0.550 40.446 40.800 0.327 0.000 0.955 90 D HN 0.326 nan 8.370 nan 0.000 0.465 91 L N 1.234 122.499 121.223 0.070 0.000 2.027 91 L HA -0.100 4.243 4.340 0.004 0.000 0.206 91 L C 1.541 178.434 176.870 0.039 0.000 1.074 91 L CA 1.637 56.482 54.840 0.008 0.000 0.745 91 L CB -0.754 41.301 42.059 -0.006 0.000 0.898 91 L HN -0.100 nan 8.230 nan 0.000 0.433 92 N N -0.233 118.501 118.700 0.057 0.000 2.104 92 N HA -0.219 4.523 4.740 0.004 0.000 0.190 92 N C 1.858 177.406 175.510 0.063 0.000 1.024 92 N CA 1.644 54.725 53.050 0.053 0.000 0.853 92 N CB -0.591 37.928 38.487 0.053 0.000 1.008 92 N HN 0.297 nan 8.380 nan 0.000 0.424 93 L N 1.956 123.234 121.223 0.092 0.000 2.042 93 L HA -0.132 4.211 4.340 0.004 0.000 0.210 93 L C 2.074 179.002 176.870 0.097 0.000 1.076 93 L CA 1.715 56.611 54.840 0.094 0.000 0.749 93 L CB -0.409 41.727 42.059 0.129 0.000 0.893 93 L HN 0.063 nan 8.230 nan 0.000 0.432 94 E N -0.479 119.787 120.200 0.110 0.000 2.072 94 E HA -0.164 4.188 4.350 0.004 0.000 0.191 94 E C 2.305 178.944 176.600 0.065 0.000 0.985 94 E CA 1.309 57.769 56.400 0.100 0.000 0.801 94 E CB -0.404 29.334 29.700 0.062 0.000 0.750 94 E HN 0.502 nan 8.360 nan 0.000 0.452 95 L N 1.021 122.272 121.223 0.047 0.000 2.043 95 L HA -0.231 4.112 4.340 0.004 0.000 0.212 95 L C 2.532 179.425 176.870 0.038 0.000 1.075 95 L CA 1.297 56.159 54.840 0.037 0.000 0.752 95 L CB -0.553 41.522 42.059 0.028 0.000 0.891 95 L HN 0.049 nan 8.230 nan 0.000 0.432 96 K N 0.714 121.139 120.400 0.041 0.000 2.057 96 K HA -0.081 4.242 4.320 0.004 0.000 0.206 96 K C 2.033 178.657 176.600 0.040 0.000 1.050 96 K CA 1.622 57.931 56.287 0.037 0.000 0.935 96 K CB -0.441 32.079 32.500 0.034 0.000 0.715 96 K HN 0.205 nan 8.250 nan 0.000 0.439 97 A N -0.400 122.450 122.820 0.050 0.000 1.902 97 A HA -0.126 4.197 4.320 0.004 0.000 0.217 97 A C 2.369 179.978 177.584 0.043 0.000 1.181 97 A CA 2.238 54.305 52.037 0.050 0.000 0.623 97 A CB -1.161 17.882 19.000 0.072 0.000 0.818 97 A HN 0.428 nan 8.150 nan 0.000 0.443 98 T N -0.839 113.741 114.554 0.044 0.000 2.821 98 T HA -0.097 4.255 4.350 0.004 0.000 0.267 98 T C 1.991 176.708 174.700 0.028 0.000 1.046 98 T CA 1.664 63.786 62.100 0.036 0.000 1.139 98 T CB -0.155 68.738 68.868 0.041 0.000 0.871 98 T HN 0.625 nan 8.240 nan 0.000 0.454 99 K N 0.628 121.046 120.400 0.031 0.000 2.026 99 K HA -0.146 4.177 4.320 0.004 0.000 0.208 99 K C 1.745 178.364 176.600 0.030 0.000 1.048 99 K CA 1.765 58.069 56.287 0.028 0.000 0.929 99 K CB -0.085 32.432 32.500 0.029 0.000 0.713 99 K HN 0.152 nan 8.250 nan 0.000 0.439 100 D N 0.896 121.318 120.400 0.038 0.000 2.117 100 D HA -0.155 4.487 4.640 0.004 0.000 0.197 100 D C 1.932 178.254 176.300 0.037 0.000 0.987 100 D CA 0.716 54.747 54.000 0.053 0.000 0.829 100 D CB -0.135 40.702 40.800 0.060 0.000 0.961 100 D HN 0.129 nan 8.370 nan 0.000 0.460 101 L N 0.915 122.151 121.223 0.021 0.000 2.043 101 L HA -0.143 4.200 4.340 0.004 0.000 0.212 101 L C 2.350 179.209 176.870 -0.019 0.000 1.075 101 L CA 1.482 56.321 54.840 -0.000 0.000 0.752 101 L CB -0.891 41.167 42.059 -0.001 0.000 0.891 101 L HN 0.075 nan 8.230 nan 0.000 0.432 102 R N -0.443 120.053 120.500 -0.007 0.000 2.075 102 R HA -0.144 4.199 4.340 0.004 0.000 0.232 102 R C 2.062 178.342 176.300 -0.033 0.000 1.126 102 R CA 1.207 57.300 56.100 -0.011 0.000 0.963 102 R CB -0.135 30.167 30.300 0.004 0.000 0.858 102 R HN 0.527 nan 8.270 nan 0.000 0.435 103 E N 0.485 120.664 120.200 -0.034 0.000 2.107 103 E HA -0.109 4.244 4.350 0.004 0.000 0.191 103 E C 1.973 178.413 176.600 -0.266 0.000 0.982 103 E CA 0.947 57.309 56.400 -0.063 0.000 0.809 103 E CB -0.039 29.678 29.700 0.029 0.000 0.756 103 E HN 0.324 nan 8.360 nan 0.000 0.459 104 A N 1.149 123.781 122.820 -0.314 0.000 1.969 104 A HA -0.124 4.198 4.320 0.004 0.000 0.218 104 A C 2.136 179.564 177.584 -0.261 0.000 1.169 104 A CA 0.855 52.560 52.037 -0.554 0.000 0.635 104 A CB -0.431 18.445 19.000 -0.206 0.000 0.810 104 A HN 0.114 nan 8.150 nan 0.000 0.445 105 I N -0.815 119.679 120.570 -0.128 0.000 2.252 105 I HA -0.181 3.991 4.170 0.004 0.000 0.245 105 I C 2.343 178.433 176.117 -0.045 0.000 1.102 105 I CA 0.824 62.089 61.300 -0.058 0.000 1.385 105 I CB -0.250 37.736 38.000 -0.022 0.000 1.064 105 I HN 0.137 nan 8.210 nan 0.000 0.414 106 V N 0.547 120.435 119.914 -0.044 0.000 2.282 106 V HA -0.378 3.745 4.120 0.004 0.000 0.249 106 V C 2.520 178.598 176.094 -0.026 0.000 1.057 106 V CA 2.507 64.797 62.300 -0.017 0.000 1.032 106 V CB -0.835 30.989 31.823 0.001 0.000 0.645 106 V HN 0.505 nan 8.190 nan 0.000 0.447 107 H N -0.851 118.144 119.070 -0.125 0.000 2.321 107 H HA -0.183 4.376 4.556 0.004 0.000 0.300 107 H C 2.286 177.562 175.328 -0.087 0.000 1.087 107 H CA 2.366 58.357 56.048 -0.096 0.000 1.319 107 H CB -0.494 29.210 29.762 -0.097 0.000 1.379 107 H HN 0.456 nan 8.280 nan 0.000 0.501 108 C N 0.510 119.734 119.300 -0.127 0.000 2.401 108 C HA -0.136 4.327 4.460 0.004 0.000 0.276 108 C C 2.658 177.512 174.990 -0.227 0.000 1.233 108 C CA 1.479 60.403 59.018 -0.157 0.000 1.753 108 C CB -0.763 26.941 27.740 -0.059 0.000 2.029 108 C HN 0.709 nan 8.230 nan 0.000 0.478 109 E N 1.347 121.469 120.200 -0.129 0.000 2.077 109 E HA -0.239 4.113 4.350 0.004 0.000 0.193 109 E C 2.309 178.861 176.600 -0.079 0.000 0.989 109 E CA 1.988 58.363 56.400 -0.041 0.000 0.800 109 E CB -0.448 29.281 29.700 0.048 0.000 0.746 109 E HN 0.843 nan 8.360 nan 0.000 0.452 110 Q N -0.067 119.624 119.800 -0.183 0.000 2.245 110 Q HA -0.056 4.287 4.340 0.004 0.000 0.201 110 Q C 1.762 177.492 176.000 -0.450 0.000 0.955 110 Q CA 1.488 57.164 55.803 -0.212 0.000 0.870 110 Q CB -0.126 28.512 28.738 -0.166 0.000 0.945 110 Q HN 0.310 nan 8.270 nan 0.000 0.461 111 V N -2.726 116.864 119.914 -0.540 0.000 3.633 111 V HA 0.149 4.272 4.120 0.004 0.000 0.283 111 V C -0.223 175.577 176.094 -0.490 0.000 1.305 111 V CA 0.458 62.426 62.300 -0.553 0.000 1.153 111 V CB -1.611 29.971 31.823 -0.403 0.000 0.950 111 V HN 0.582 nan 8.190 nan 0.000 0.432 112 H N -0.998 117.800 119.070 -0.452 0.000 2.936 112 H HA -0.160 4.399 4.556 0.004 0.000 0.276 112 H C 0.150 174.944 175.328 -0.891 0.000 1.216 112 H CA 0.622 56.165 56.048 -0.842 0.000 1.132 112 H CB -1.226 28.302 29.762 -0.388 0.000 1.303 112 H HN 0.634 nan 8.280 nan 0.000 0.370 113 D N 0.253 120.370 120.400 -0.470 0.000 2.563 113 D HA 0.057 4.699 4.640 0.004 0.000 0.222 113 D C 0.597 176.786 176.300 -0.185 0.000 1.145 113 D CA -0.228 53.630 54.000 -0.237 0.000 1.001 113 D CB -0.175 40.567 40.800 -0.096 0.000 1.049 113 D HN 0.322 nan 8.370 nan 0.000 0.515 114 Y N 0.925 121.258 120.300 0.055 0.000 2.373 114 Y HA -0.097 4.455 4.550 0.004 0.000 0.293 114 Y C 2.310 178.229 175.900 0.031 0.000 1.129 114 Y CA 0.260 58.381 58.100 0.035 0.000 1.226 114 Y CB -0.256 38.218 38.460 0.023 0.000 1.000 114 Y HN 0.210 nan 8.280 nan 0.000 0.549 115 V N -1.617 118.398 119.914 0.168 0.000 2.453 115 V HA -0.202 3.920 4.120 0.004 0.000 0.247 115 V C 2.260 178.405 176.094 0.085 0.000 1.048 115 V CA 1.860 64.226 62.300 0.110 0.000 1.049 115 V CB -0.718 31.163 31.823 0.096 0.000 0.672 115 V HN 0.286 nan 8.190 nan 0.000 0.457 116 S N -0.513 115.235 115.700 0.080 0.000 2.382 116 S HA -0.194 4.279 4.470 0.004 0.000 0.228 116 S C 2.149 176.780 174.600 0.052 0.000 1.027 116 S CA 1.498 59.737 58.200 0.065 0.000 0.991 116 S CB -0.343 62.893 63.200 0.061 0.000 0.823 116 S HN 0.521 nan 8.310 nan 0.000 0.469 117 R N 1.046 121.581 120.500 0.058 0.000 2.081 117 R HA -0.143 4.199 4.340 0.004 0.000 0.235 117 R C 1.846 178.178 176.300 0.054 0.000 1.131 117 R CA 1.956 58.089 56.100 0.055 0.000 0.960 117 R CB -0.512 29.845 30.300 0.094 0.000 0.856 117 R HN 0.320 nan 8.270 nan 0.000 0.436 118 D N 0.366 120.807 120.400 0.068 0.000 2.117 118 D HA -0.157 4.486 4.640 0.004 0.000 0.198 118 D C 2.116 178.437 176.300 0.036 0.000 0.982 118 D CA 0.854 54.884 54.000 0.051 0.000 0.828 118 D CB -0.056 40.777 40.800 0.055 0.000 0.967 118 D HN 0.237 nan 8.370 nan 0.000 0.464 119 L N 0.033 121.279 121.223 0.038 0.000 2.013 119 L HA -0.204 4.139 4.340 0.004 0.000 0.212 119 L C 2.196 179.074 176.870 0.013 0.000 1.073 119 L CA 1.254 56.113 54.840 0.031 0.000 0.753 119 L CB -0.229 41.854 42.059 0.039 0.000 0.890 119 L HN 0.197 nan 8.230 nan 0.000 0.432 120 L N -0.346 120.884 121.223 0.012 0.000 2.093 120 L HA -0.239 4.104 4.340 0.004 0.000 0.208 120 L C 2.940 179.801 176.870 -0.015 0.000 1.085 120 L CA 1.446 56.282 54.840 -0.007 0.000 0.755 120 L CB -0.632 41.427 42.059 -0.000 0.000 0.904 120 L HN 0.169 nan 8.230 nan 0.000 0.435 121 K N -0.379 120.023 120.400 0.002 0.000 2.147 121 K HA -0.183 4.140 4.320 0.004 0.000 0.205 121 K C 1.545 178.144 176.600 -0.002 0.000 1.049 121 K CA 1.724 58.014 56.287 0.004 0.000 0.936 121 K CB -0.429 32.082 32.500 0.018 0.000 0.722 121 K HN 0.416 nan 8.250 nan 0.000 0.446 122 D N -0.018 120.380 120.400 -0.003 0.000 2.162 122 D HA 0.089 4.732 4.640 0.004 0.000 0.203 122 D C 1.916 178.191 176.300 -0.042 0.000 0.967 122 D CA 1.318 55.321 54.000 0.004 0.000 0.840 122 D CB -0.120 40.697 40.800 0.029 0.000 0.972 122 D HN 0.412 nan 8.370 nan 0.000 0.482 123 I N 0.597 121.092 120.570 -0.124 0.000 2.286 123 I HA -0.224 3.948 4.170 0.004 0.000 0.248 123 I C 2.296 178.301 176.117 -0.186 0.000 1.115 123 I CA 0.438 61.533 61.300 -0.341 0.000 1.392 123 I CB -0.029 37.757 38.000 -0.357 0.000 1.065 123 I HN -0.002 nan 8.210 nan 0.000 0.418 124 L N 1.000 122.176 121.223 -0.079 0.000 2.056 124 L HA -0.197 4.146 4.340 0.004 0.000 0.207 124 L C 2.385 179.259 176.870 0.007 0.000 1.078 124 L CA 1.856 56.681 54.840 -0.025 0.000 0.749 124 L CB -0.620 41.434 42.059 -0.008 0.000 0.901 124 L HN 0.186 nan 8.230 nan 0.000 0.433 125 E N -1.151 119.055 120.200 0.011 0.000 2.097 125 E HA -0.276 4.077 4.350 0.004 0.000 0.196 125 E C 2.281 178.918 176.600 0.060 0.000 1.000 125 E CA 1.539 57.961 56.400 0.036 0.000 0.804 125 E CB -0.204 29.517 29.700 0.036 0.000 0.740 125 E HN 0.590 nan 8.360 nan 0.000 0.454 126 S N -0.265 115.471 115.700 0.060 0.000 2.387 126 S HA -0.122 4.350 4.470 0.004 0.000 0.226 126 S C 1.678 176.368 174.600 0.149 0.000 1.026 126 S CA 0.964 59.234 58.200 0.116 0.000 0.972 126 S CB -0.201 63.109 63.200 0.184 0.000 0.814 126 S HN 0.238 nan 8.310 nan 0.000 0.477 127 E N 1.530 121.799 120.200 0.115 0.000 2.106 127 E HA -0.088 4.264 4.350 0.004 0.000 0.192 127 E C 2.039 178.733 176.600 0.157 0.000 0.984 127 E CA 0.987 57.488 56.400 0.168 0.000 0.806 127 E CB -0.512 29.260 29.700 0.121 0.000 0.750 127 E HN 0.726 nan 8.360 nan 0.000 0.458 128 E N 0.924 121.188 120.200 0.107 0.000 2.110 128 E HA -0.175 4.177 4.350 0.004 0.000 0.193 128 E C 1.988 178.663 176.600 0.124 0.000 0.988 128 E CA 0.841 57.298 56.400 0.096 0.000 0.804 128 E CB -0.035 29.705 29.700 0.066 0.000 0.745 128 E HN 0.395 nan 8.360 nan 0.000 0.458 129 E N -0.148 120.138 120.200 0.142 0.000 2.072 129 E HA -0.194 4.159 4.350 0.004 0.000 0.191 129 E C 2.059 178.814 176.600 0.257 0.000 0.985 129 E CA 0.762 57.260 56.400 0.164 0.000 0.801 129 E CB -0.192 29.588 29.700 0.135 0.000 0.750 129 E HN 0.413 nan 8.360 nan 0.000 0.452 130 H N 0.500 119.653 119.070 0.140 0.000 2.353 130 H HA -0.100 4.459 4.556 0.004 0.000 0.300 130 H C 2.200 177.649 175.328 0.202 0.000 1.090 130 H CA 1.004 57.159 56.048 0.179 0.000 1.327 130 H CB 0.117 29.964 29.762 0.142 0.000 1.383 130 H HN 0.103 nan 8.280 nan 0.000 0.508 131 I N 0.520 121.179 120.570 0.149 0.000 2.264 131 I HA -0.265 3.908 4.170 0.004 0.000 0.248 131 I C 2.292 178.453 176.117 0.074 0.000 1.111 131 I CA 1.605 62.932 61.300 0.045 0.000 1.382 131 I CB -0.272 37.752 38.000 0.041 0.000 1.060 131 I HN 0.370 nan 8.210 nan 0.000 0.418 132 D N 0.330 120.802 120.400 0.120 0.000 2.097 132 D HA -0.298 4.345 4.640 0.004 0.000 0.195 132 D C 2.163 178.534 176.300 0.119 0.000 0.989 132 D CA 1.424 55.484 54.000 0.101 0.000 0.827 132 D CB -0.213 40.653 40.800 0.110 0.000 0.966 132 D HN 0.395 nan 8.370 nan 0.000 0.456 133 Y N 0.126 120.483 120.300 0.095 0.000 2.165 133 Y HA -0.140 4.413 4.550 0.004 0.000 0.286 133 Y C 1.774 177.696 175.900 0.037 0.000 1.155 133 Y CA 1.176 59.328 58.100 0.087 0.000 1.164 133 Y CB -0.307 38.270 38.460 0.195 0.000 0.978 133 Y HN 0.021 nan 8.280 nan 0.000 0.513 134 L N 0.876 122.077 121.223 -0.035 0.000 2.027 134 L HA -0.141 4.202 4.340 0.004 0.000 0.206 134 L C 2.339 179.099 176.870 -0.183 0.000 1.074 134 L CA 1.774 56.518 54.840 -0.161 0.000 0.745 134 L CB -1.355 40.657 42.059 -0.077 0.000 0.898 134 L HN 0.338 nan 8.230 nan 0.000 0.433 135 E N -1.202 118.934 120.200 -0.106 0.000 2.077 135 E HA -0.193 4.159 4.350 0.004 0.000 0.193 135 E C 1.962 178.487 176.600 -0.125 0.000 0.989 135 E CA 1.699 58.042 56.400 -0.095 0.000 0.800 135 E CB -0.107 29.564 29.700 -0.048 0.000 0.746 135 E HN 0.457 nan 8.360 nan 0.000 0.452 136 T N 1.451 115.925 114.554 -0.134 0.000 2.684 136 T HA -0.170 4.182 4.350 0.004 0.000 0.267 136 T C 1.796 176.374 174.700 -0.204 0.000 1.036 136 T CA 1.153 63.171 62.100 -0.136 0.000 1.148 136 T CB -0.124 68.685 68.868 -0.099 0.000 0.863 136 T HN 0.087 nan 8.240 nan 0.000 0.436 137 Q N 0.476 120.067 119.800 -0.348 0.000 2.084 137 Q HA 0.036 4.379 4.340 0.004 0.000 0.202 137 Q C 2.390 178.136 176.000 -0.423 0.000 0.978 137 Q CA 0.858 56.434 55.803 -0.380 0.000 0.844 137 Q CB -0.805 27.632 28.738 -0.502 0.000 0.898 137 Q HN 0.349 nan 8.270 nan 0.000 0.426 138 L N 0.342 121.376 121.223 -0.316 0.000 2.017 138 L HA -0.076 4.267 4.340 0.004 0.000 0.208 138 L C 2.333 179.073 176.870 -0.218 0.000 1.073 138 L CA 2.147 56.830 54.840 -0.262 0.000 0.745 138 L CB -1.647 40.312 42.059 -0.167 0.000 0.894 138 L HN 0.310 nan 8.230 nan 0.000 0.432 139 G N -1.207 107.495 108.800 -0.162 0.000 2.432 139 G HA2 -0.219 3.744 3.960 0.004 0.000 0.219 139 G HA3 -0.219 3.744 3.960 0.004 0.000 0.219 139 G C 1.752 176.588 174.900 -0.107 0.000 1.135 139 G CA 0.689 45.722 45.100 -0.111 0.000 0.767 139 G HN 0.358 nan 8.290 nan 0.000 0.550 140 L N -0.057 121.088 121.223 -0.130 0.000 2.109 140 L HA 0.083 4.425 4.340 0.004 0.000 0.207 140 L C 2.786 179.600 176.870 -0.094 0.000 1.086 140 L CA 0.389 55.196 54.840 -0.054 0.000 0.760 140 L CB -0.253 41.853 42.059 0.078 0.000 0.910 140 L HN 0.180 nan 8.230 nan 0.000 0.437 141 I N -0.579 119.802 120.570 -0.315 0.000 2.194 141 I HA -0.323 3.850 4.170 0.004 0.000 0.246 141 I C 2.656 178.702 176.117 -0.118 0.000 1.093 141 I CA 1.089 62.215 61.300 -0.290 0.000 1.355 141 I CB -0.265 37.481 38.000 -0.423 0.000 1.046 141 I HN 0.374 nan 8.210 nan 0.000 0.413 142 Q N 0.941 120.675 119.800 -0.110 0.000 2.046 142 Q HA -0.172 4.171 4.340 0.004 0.000 0.200 142 Q C 2.171 178.150 176.000 -0.035 0.000 0.975 142 Q CA 1.522 57.287 55.803 -0.063 0.000 0.836 142 Q CB -0.306 28.395 28.738 -0.061 0.000 0.896 142 Q HN 0.551 nan 8.270 nan 0.000 0.428 143 K N 0.308 120.692 120.400 -0.027 0.000 2.155 143 K HA -0.040 4.282 4.320 0.004 0.000 0.203 143 K C 1.998 178.602 176.600 0.008 0.000 1.052 143 K CA 1.406 57.689 56.287 -0.008 0.000 0.948 143 K CB 0.179 32.677 32.500 -0.003 0.000 0.728 143 K HN 0.203 nan 8.250 nan 0.000 0.448 144 V N -3.162 116.767 119.914 0.024 0.000 3.605 144 V HA 0.385 4.507 4.120 0.004 0.000 0.284 144 V C 0.451 176.570 176.094 0.042 0.000 1.386 144 V CA 0.168 62.493 62.300 0.042 0.000 1.053 144 V CB -0.040 31.827 31.823 0.074 0.000 0.857 144 V HN 0.303 nan 8.190 nan 0.000 0.436 145 G N 0.556 109.374 108.800 0.030 0.000 2.705 145 G HA2 -0.126 3.837 3.960 0.004 0.000 0.686 145 G HA3 -0.126 3.837 3.960 0.004 0.000 0.686 145 G C -0.311 174.622 174.900 0.055 0.000 1.285 145 G CA -0.052 45.062 45.100 0.024 0.000 0.800 145 G HN 0.859 nan 8.290 nan 0.000 0.611 146 L N 0.506 121.749 121.223 0.032 0.000 2.093 146 L HA 0.131 4.473 4.340 0.004 0.000 0.208 146 L C 2.464 179.389 176.870 0.092 0.000 1.085 146 L CA 2.979 57.853 54.840 0.056 0.000 0.755 146 L CB -0.463 41.602 42.059 0.010 0.000 0.904 146 L HN 0.805 nan 8.230 nan 0.000 0.435 147 E N -0.676 119.553 120.200 0.048 0.000 2.072 147 E HA -0.186 4.167 4.350 0.004 0.000 0.191 147 E C 1.875 178.496 176.600 0.035 0.000 0.985 147 E CA 1.072 57.491 56.400 0.031 0.000 0.801 147 E CB -0.121 29.584 29.700 0.008 0.000 0.750 147 E HN 0.503 nan 8.360 nan 0.000 0.452 148 N N 0.392 119.119 118.700 0.044 0.000 2.104 148 N HA -0.195 4.548 4.740 0.004 0.000 0.190 148 N C 1.585 177.128 175.510 0.055 0.000 1.024 148 N CA 0.986 54.057 53.050 0.035 0.000 0.853 148 N CB -0.471 38.038 38.487 0.037 0.000 1.008 148 N HN 0.240 nan 8.380 nan 0.000 0.424 149 Y N 1.460 121.764 120.300 0.007 0.000 2.145 149 Y HA -0.097 4.455 4.550 0.004 0.000 0.286 149 Y C 2.108 178.068 175.900 0.101 0.000 1.145 149 Y CA 1.434 59.560 58.100 0.044 0.000 1.148 149 Y CB -0.385 38.069 38.460 -0.010 0.000 0.981 149 Y HN -0.009 nan 8.280 nan 0.000 0.507 150 L N 0.117 121.388 121.223 0.080 0.000 2.017 150 L HA -0.271 4.071 4.340 0.004 0.000 0.208 150 L C 2.682 179.513 176.870 -0.065 0.000 1.073 150 L CA 1.901 56.746 54.840 0.009 0.000 0.745 150 L CB -0.879 41.215 42.059 0.058 0.000 0.894 150 L HN 0.322 nan 8.230 nan 0.000 0.432 151 Q N 0.184 119.943 119.800 -0.068 0.000 2.096 151 Q HA -0.239 4.104 4.340 0.004 0.000 0.208 151 Q C 2.105 177.990 176.000 -0.192 0.000 0.993 151 Q CA 2.279 58.011 55.803 -0.118 0.000 0.862 151 Q CB -0.013 28.674 28.738 -0.084 0.000 0.915 151 Q HN 0.416 nan 8.270 nan 0.000 0.416 152 S N -0.638 114.936 115.700 -0.210 0.000 2.555 152 S HA -0.068 4.404 4.470 0.004 0.000 0.230 152 S C 0.320 174.577 174.600 -0.572 0.000 0.978 152 S CA 0.628 58.629 58.200 -0.332 0.000 0.934 152 S CB -0.076 62.931 63.200 -0.323 0.000 0.766 152 S HN 0.480 nan 8.310 nan 0.000 0.533 153 H N -0.572 118.297 119.070 -0.335 0.000 2.592 153 H HA 0.398 4.956 4.556 0.004 0.000 0.279 153 H C 1.487 176.691 175.328 -0.207 0.000 1.089 153 H CA -0.097 55.770 56.048 -0.302 0.000 1.150 153 H CB 0.045 29.548 29.762 -0.432 0.000 1.575 153 H HN 0.256 nan 8.280 nan 0.000 0.547 154 M N -0.630 118.858 119.600 -0.186 0.000 2.123 154 M HA -0.020 4.463 4.480 0.004 0.000 0.263 154 M C 0.147 176.387 176.300 -0.100 0.000 1.069 154 M CA 1.438 56.621 55.300 -0.194 0.000 1.133 154 M CB 0.071 32.424 32.600 -0.412 0.000 1.356 154 M HN 0.313 nan 8.290 nan 0.000 0.415 155 H N 0.101 119.139 119.070 -0.053 0.000 2.458 155 H HA 0.261 4.819 4.556 0.004 0.000 0.330 155 H C -0.366 174.928 175.328 -0.058 0.000 1.111 155 H CA -0.925 55.095 56.048 -0.046 0.000 1.245 155 H CB 1.205 30.938 29.762 -0.049 0.000 1.456 155 H HN 0.155 nan 8.280 nan 0.000 0.488 156 E N 0.000 120.258 120.200 0.097 0.000 2.725 156 E HA 0.000 4.353 4.350 0.004 0.000 0.291 156 E CA 0.000 56.426 56.400 0.044 0.000 0.976 156 E CB 0.000 29.724 29.700 0.041 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440