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 3ise_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 3.962 3.960 0.004 0.000 0.244 3 G C 0.000 174.872 174.900 -0.047 0.000 0.946 3 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 4 D N 1.141 121.527 120.400 -0.022 0.000 2.458 4 D HA 0.033 4.675 4.640 0.004 0.000 0.243 4 D C 1.221 177.532 176.300 0.018 0.000 1.146 4 D CA -0.062 53.943 54.000 0.008 0.000 0.877 4 D CB 1.467 42.289 40.800 0.037 0.000 1.176 4 D HN 0.468 nan 8.370 nan 0.000 0.461 5 K N 3.458 123.862 120.400 0.007 0.000 2.155 5 K HA -0.123 4.200 4.320 0.004 0.000 0.203 5 K C 1.624 178.201 176.600 -0.039 0.000 1.052 5 K CA 0.742 57.018 56.287 -0.018 0.000 0.948 5 K CB 0.190 32.673 32.500 -0.028 0.000 0.728 5 K HN 0.267 nan 8.250 nan 0.000 0.448 6 K N 0.125 120.501 120.400 -0.040 0.000 2.217 6 K HA -0.035 4.287 4.320 0.004 0.000 0.202 6 K C 1.832 178.357 176.600 -0.124 0.000 1.051 6 K CA 0.587 56.761 56.287 -0.188 0.000 0.952 6 K CB 0.232 32.488 32.500 -0.406 0.000 0.736 6 K HN -0.043 nan 8.250 nan 0.000 0.453 7 V N 1.573 121.536 119.914 0.082 0.000 2.261 7 V HA -0.273 3.850 4.120 0.004 0.000 0.246 7 V C 2.062 178.213 176.094 0.096 0.000 1.047 7 V CA 1.710 64.118 62.300 0.180 0.000 1.015 7 V CB -0.324 31.595 31.823 0.160 0.000 0.642 7 V HN 0.321 nan 8.190 nan 0.000 0.446 8 I N -0.517 120.075 120.570 0.036 0.000 2.335 8 I HA -0.334 3.838 4.170 0.004 0.000 0.251 8 I C 2.598 178.708 176.117 -0.011 0.000 1.129 8 I CA 1.598 62.906 61.300 0.014 0.000 1.402 8 I CB -0.364 37.631 38.000 -0.008 0.000 1.069 8 I HN 0.419 nan 8.210 nan 0.000 0.424 9 Q N -0.433 119.329 119.800 -0.063 0.000 2.123 9 Q HA -0.168 4.174 4.340 0.004 0.000 0.199 9 Q C 2.272 178.195 176.000 -0.127 0.000 0.966 9 Q CA 0.971 56.701 55.803 -0.122 0.000 0.845 9 Q CB 0.055 28.667 28.738 -0.211 0.000 0.907 9 Q HN 0.540 nan 8.270 nan 0.000 0.439 10 H N 0.376 119.409 119.070 -0.061 0.000 2.293 10 H HA -0.122 4.436 4.556 0.004 0.000 0.300 10 H C 2.183 177.503 175.328 -0.014 0.000 1.082 10 H CA 1.379 57.404 56.048 -0.039 0.000 1.308 10 H CB -0.238 29.505 29.762 -0.031 0.000 1.375 10 H HN 0.238 nan 8.280 nan 0.000 0.495 11 L N 0.564 121.864 121.223 0.128 0.000 2.043 11 L HA -0.220 4.122 4.340 0.004 0.000 0.212 11 L C 2.281 179.179 176.870 0.047 0.000 1.075 11 L CA 1.145 56.031 54.840 0.076 0.000 0.752 11 L CB -0.472 41.626 42.059 0.065 0.000 0.891 11 L HN 0.273 nan 8.230 nan 0.000 0.432 12 N N -0.038 118.677 118.700 0.025 0.000 2.396 12 N HA -0.160 4.582 4.740 0.004 0.000 0.180 12 N C 1.804 177.316 175.510 0.003 0.000 1.028 12 N CA 0.900 53.954 53.050 0.006 0.000 0.893 12 N CB 0.098 38.578 38.487 -0.012 0.000 0.967 12 N HN 0.388 nan 8.380 nan 0.000 0.440 13 K N 0.749 121.154 120.400 0.008 0.000 2.044 13 K HA -0.001 4.321 4.320 0.004 0.000 0.204 13 K C 1.847 178.463 176.600 0.027 0.000 1.049 13 K CA 0.470 56.762 56.287 0.009 0.000 0.945 13 K CB 0.158 32.663 32.500 0.009 0.000 0.724 13 K HN -0.081 nan 8.250 nan 0.000 0.440 14 I N 2.097 122.695 120.570 0.047 0.000 2.127 14 I HA -0.284 3.888 4.170 0.004 0.000 0.241 14 I C 2.483 178.620 176.117 0.032 0.000 1.075 14 I CA 0.929 62.254 61.300 0.042 0.000 1.334 14 I CB -1.446 36.580 38.000 0.043 0.000 1.040 14 I HN 0.264 nan 8.210 nan 0.000 0.405 15 L N 1.776 123.018 121.223 0.031 0.000 2.064 15 L HA -0.180 4.163 4.340 0.004 0.000 0.216 15 L C 2.401 179.279 176.870 0.012 0.000 1.077 15 L CA 2.455 57.311 54.840 0.025 0.000 0.766 15 L CB -1.450 40.623 42.059 0.022 0.000 0.890 15 L HN 0.270 nan 8.230 nan 0.000 0.435 16 G N -0.868 107.935 108.800 0.005 0.000 2.440 16 G HA2 -0.337 3.626 3.960 0.004 0.000 0.218 16 G HA3 -0.337 3.626 3.960 0.004 0.000 0.218 16 G C 1.420 176.314 174.900 -0.011 0.000 1.154 16 G CA 0.879 45.975 45.100 -0.007 0.000 0.767 16 G HN 0.516 nan 8.290 nan 0.000 0.552 17 N N 1.158 119.859 118.700 0.001 0.000 2.018 17 N HA -0.114 4.629 4.740 0.004 0.000 0.196 17 N C 2.099 177.601 175.510 -0.014 0.000 1.043 17 N CA 1.444 54.494 53.050 0.001 0.000 0.856 17 N CB -0.478 38.023 38.487 0.024 0.000 1.042 17 N HN 0.309 nan 8.380 nan 0.000 0.423 18 E N 0.902 121.109 120.200 0.011 0.000 2.130 18 E HA -0.128 4.224 4.350 0.004 0.000 0.196 18 E C 2.310 178.891 176.600 -0.032 0.000 0.998 18 E CA 0.500 56.911 56.400 0.019 0.000 0.806 18 E CB -0.443 29.299 29.700 0.070 0.000 0.738 18 E HN 0.420 nan 8.360 nan 0.000 0.459 19 L N 0.485 121.689 121.223 -0.033 0.000 2.046 19 L HA -0.176 4.167 4.340 0.004 0.000 0.208 19 L C 2.576 179.394 176.870 -0.088 0.000 1.077 19 L CA 0.889 55.697 54.840 -0.054 0.000 0.747 19 L CB -0.430 41.605 42.059 -0.041 0.000 0.896 19 L HN 0.095 nan 8.230 nan 0.000 0.432 20 I N -0.081 120.434 120.570 -0.093 0.000 2.127 20 I HA -0.309 3.863 4.170 0.004 0.000 0.241 20 I C 2.810 178.789 176.117 -0.229 0.000 1.075 20 I CA 1.355 62.579 61.300 -0.126 0.000 1.334 20 I CB -0.530 37.413 38.000 -0.095 0.000 1.040 20 I HN 0.211 nan 8.210 nan 0.000 0.405 21 A N 0.841 123.480 122.820 -0.302 0.000 1.933 21 A HA -0.157 4.166 4.320 0.004 0.000 0.218 21 A C 2.295 179.490 177.584 -0.648 0.000 1.175 21 A CA 1.380 52.994 52.037 -0.705 0.000 0.628 21 A CB -0.786 17.885 19.000 -0.548 0.000 0.814 21 A HN 0.378 nan 8.150 nan 0.000 0.444 22 I N -0.007 120.410 120.570 -0.254 0.000 2.127 22 I HA -0.297 3.876 4.170 0.004 0.000 0.241 22 I C 2.207 178.296 176.117 -0.047 0.000 1.075 22 I CA 1.605 62.849 61.300 -0.094 0.000 1.334 22 I CB -0.397 37.564 38.000 -0.066 0.000 1.040 22 I HN 0.296 nan 8.210 nan 0.000 0.405 23 N N 0.233 118.872 118.700 -0.102 0.000 2.142 23 N HA -0.214 4.528 4.740 0.004 0.000 0.186 23 N C 1.721 177.188 175.510 -0.072 0.000 1.023 23 N CA 0.983 53.994 53.050 -0.065 0.000 0.852 23 N CB -0.338 38.094 38.487 -0.092 0.000 0.998 23 N HN 0.396 nan 8.380 nan 0.000 0.424 24 Q N -0.598 119.083 119.800 -0.198 0.000 2.050 24 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 24 Q C 1.228 177.123 176.000 -0.176 0.000 0.980 24 Q CA 1.345 56.971 55.803 -0.294 0.000 0.840 24 Q CB -0.101 28.433 28.738 -0.340 0.000 0.898 24 Q HN 0.369 nan 8.270 nan 0.000 0.424 25 Y N -0.722 119.567 120.300 -0.018 0.000 2.242 25 Y HA -0.141 4.411 4.550 0.004 0.000 0.291 25 Y C 1.950 177.918 175.900 0.113 0.000 1.137 25 Y CA 0.437 58.598 58.100 0.103 0.000 1.181 25 Y CB -0.880 37.670 38.460 0.150 0.000 0.989 25 Y HN 0.201 nan 8.280 nan 0.000 0.527 26 F N -0.207 119.821 119.950 0.129 0.000 2.113 26 F HA -0.183 4.347 4.527 0.004 0.000 0.297 26 F C 2.271 178.109 175.800 0.063 0.000 1.103 26 F CA 0.971 59.026 58.000 0.092 0.000 1.248 26 F CB -0.468 38.550 39.000 0.030 0.000 0.999 26 F HN 0.038 nan 8.300 nan 0.000 0.475 27 L N 0.008 121.357 121.223 0.210 0.000 2.017 27 L HA -0.239 4.103 4.340 0.004 0.000 0.208 27 L C 2.332 179.207 176.870 0.009 0.000 1.073 27 L CA 2.090 56.979 54.840 0.081 0.000 0.745 27 L CB -1.280 40.779 42.059 0.001 0.000 0.894 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 H N -1.745 117.269 119.070 -0.093 0.000 2.352 28 H HA -0.175 4.384 4.556 0.004 0.000 0.299 28 H C 2.441 177.633 175.328 -0.225 0.000 1.097 28 H CA 1.127 56.995 56.048 -0.301 0.000 1.311 28 H CB 0.021 29.664 29.762 -0.199 0.000 1.377 28 H HN 0.473 nan 8.280 nan 0.000 0.504 29 S N 0.364 116.144 115.700 0.134 0.000 2.359 29 S HA -0.214 4.258 4.470 0.004 0.000 0.223 29 S C 2.173 176.761 174.600 -0.020 0.000 1.039 29 S CA 1.487 59.755 58.200 0.113 0.000 1.042 29 S CB -0.000 63.158 63.200 -0.070 0.000 0.915 29 S HN 0.229 nan 8.310 nan 0.000 0.439 30 R N 0.529 120.949 120.500 -0.134 0.000 2.148 30 R HA 0.249 4.591 4.340 0.004 0.000 0.223 30 R C 2.334 178.510 176.300 -0.207 0.000 1.088 30 R CA 1.134 57.155 56.100 -0.132 0.000 0.985 30 R CB -0.615 29.642 30.300 -0.072 0.000 0.880 30 R HN 0.529 nan 8.270 nan 0.000 0.451 31 M N -1.622 117.775 119.600 -0.338 0.000 2.067 31 M HA -0.193 4.290 4.480 0.004 0.000 0.260 31 M C 1.478 177.300 176.300 -0.797 0.000 1.069 31 M CA 1.449 56.298 55.300 -0.753 0.000 1.117 31 M CB -0.330 31.712 32.600 -0.929 0.000 1.334 31 M HN 0.170 nan 8.290 nan 0.000 0.407 32 W N 1.291 122.378 121.300 -0.354 0.000 2.374 32 W HA -0.128 4.534 4.660 0.003 0.000 0.288 32 W C 1.957 178.464 176.519 -0.021 0.000 1.218 32 W CA 1.271 58.578 57.345 -0.064 0.000 1.245 32 W CB -1.404 28.093 29.460 0.061 0.000 1.126 32 W HN 0.443 nan 8.180 nan 0.000 0.545 33 N N 0.186 118.956 118.700 0.118 0.000 2.106 33 N HA -0.195 4.547 4.740 0.004 0.000 0.188 33 N C 1.348 176.888 175.510 0.050 0.000 1.029 33 N CA 1.482 54.574 53.050 0.070 0.000 0.848 33 N CB -0.565 37.923 38.487 0.001 0.000 1.007 33 N HN -0.066 nan 8.380 nan 0.000 0.423 34 D N 0.296 120.664 120.400 -0.053 0.000 2.133 34 D HA -0.194 4.449 4.640 0.004 0.000 0.195 34 D C 1.091 177.460 176.300 0.115 0.000 0.997 34 D CA 1.135 55.105 54.000 -0.051 0.000 0.840 34 D CB -0.019 40.639 40.800 -0.236 0.000 0.947 34 D HN 0.325 nan 8.370 nan 0.000 0.452 35 W N -0.133 121.223 121.300 0.094 0.000 2.800 35 W HA 0.353 5.015 4.660 0.003 0.000 0.249 35 W C 1.767 178.339 176.519 0.089 0.000 1.294 35 W CA 1.072 58.477 57.345 0.098 0.000 1.402 35 W CB -0.627 28.919 29.460 0.144 0.000 1.126 35 W HN 0.282 nan 8.180 nan 0.000 0.652 36 G N 0.136 109.101 108.800 0.276 0.000 2.141 36 G HA2 -0.275 3.687 3.960 0.004 0.000 0.231 36 G HA3 -0.275 3.687 3.960 0.004 0.000 0.231 36 G C 0.056 175.037 174.900 0.135 0.000 0.984 36 G CA -0.276 44.925 45.100 0.168 0.000 0.660 36 G HN 0.163 nan 8.290 nan 0.000 0.525 37 L N 0.867 122.210 121.223 0.200 0.000 2.512 37 L HA 0.342 4.684 4.340 0.004 0.000 0.247 37 L C 1.768 178.696 176.870 0.096 0.000 1.204 37 L CA -0.478 54.441 54.840 0.131 0.000 1.153 37 L CB 0.399 42.576 42.059 0.196 0.000 1.415 37 L HN 0.091 nan 8.230 nan 0.000 0.406 38 K N 0.325 120.765 120.400 0.066 0.000 2.288 38 K HA -0.062 4.261 4.320 0.004 0.000 0.201 38 K C 1.915 178.539 176.600 0.040 0.000 1.048 38 K CA 0.672 56.993 56.287 0.058 0.000 0.956 38 K CB 0.189 32.721 32.500 0.053 0.000 0.746 38 K HN 0.389 nan 8.250 nan 0.000 0.461 39 R N 0.743 121.257 120.500 0.023 0.000 2.153 39 R HA 0.056 4.399 4.340 0.004 0.000 0.218 39 R C 2.088 178.429 176.300 0.069 0.000 1.072 39 R CA 0.460 56.580 56.100 0.033 0.000 0.990 39 R CB 0.096 30.370 30.300 -0.044 0.000 0.889 39 R HN 0.098 nan 8.270 nan 0.000 0.452 40 L N -1.005 120.196 121.223 -0.037 0.000 2.068 40 L HA 0.031 4.373 4.340 0.004 0.000 0.204 40 L C 2.454 179.329 176.870 0.008 0.000 1.076 40 L CA 1.221 55.912 54.840 -0.248 0.000 0.753 40 L CB -0.591 40.861 42.059 -1.011 0.000 0.910 40 L HN 0.328 nan 8.230 nan 0.000 0.439 41 G N -0.191 108.693 108.800 0.139 0.000 2.529 41 G HA2 -0.351 3.611 3.960 0.004 0.000 0.219 41 G HA3 -0.351 3.611 3.960 0.004 0.000 0.219 41 G C 1.713 176.683 174.900 0.117 0.000 1.177 41 G CA 1.022 46.253 45.100 0.220 0.000 0.773 41 G HN 0.478 nan 8.290 nan 0.000 0.573 42 A N 0.052 122.907 122.820 0.058 0.000 1.902 42 A HA -0.087 4.235 4.320 0.004 0.000 0.217 42 A C 2.096 179.730 177.584 0.084 0.000 1.181 42 A CA 2.062 54.102 52.037 0.005 0.000 0.623 42 A CB -0.797 18.218 19.000 0.025 0.000 0.818 42 A HN 0.606 nan 8.150 nan 0.000 0.443 43 H N -0.882 118.226 119.070 0.063 0.000 2.353 43 H HA -0.126 4.433 4.556 0.004 0.000 0.300 43 H C 2.064 177.397 175.328 0.009 0.000 1.090 43 H CA 1.913 57.984 56.048 0.038 0.000 1.327 43 H CB 0.073 29.808 29.762 -0.044 0.000 1.383 43 H HN 0.518 nan 8.280 nan 0.000 0.508 44 E N -0.470 119.881 120.200 0.252 0.000 2.107 44 E HA -0.189 4.164 4.350 0.004 0.000 0.191 44 E C 1.951 178.619 176.600 0.113 0.000 0.982 44 E CA 1.112 57.668 56.400 0.260 0.000 0.809 44 E CB -0.508 29.502 29.700 0.517 0.000 0.756 44 E HN 0.642 nan 8.360 nan 0.000 0.459 45 Y N 0.301 120.539 120.300 -0.103 0.000 2.128 45 Y HA -0.296 4.257 4.550 0.005 0.000 0.284 45 Y C 1.969 177.742 175.900 -0.211 0.000 1.154 45 Y CA 2.632 60.583 58.100 -0.249 0.000 1.149 45 Y CB -0.491 37.733 38.460 -0.393 0.000 0.976 45 Y HN 0.255 nan 8.280 nan 0.000 0.505 46 H N -0.495 118.539 119.070 -0.061 0.000 2.421 46 H HA -0.125 4.433 4.556 0.004 0.000 0.298 46 H C 2.082 177.242 175.328 -0.282 0.000 1.087 46 H CA 1.141 57.057 56.048 -0.219 0.000 1.330 46 H CB 0.096 29.737 29.762 -0.201 0.000 1.388 46 H HN 0.327 nan 8.280 nan 0.000 0.526 47 E N 0.279 120.357 120.200 -0.203 0.000 2.058 47 E HA -0.181 4.171 4.350 0.004 0.000 0.194 47 E C 2.435 179.019 176.600 -0.027 0.000 0.997 47 E CA 0.951 57.183 56.400 -0.280 0.000 0.801 47 E CB -0.475 28.884 29.700 -0.569 0.000 0.746 47 E HN 0.274 nan 8.360 nan 0.000 0.450 48 S N 0.386 116.128 115.700 0.070 0.000 2.353 48 S HA -0.140 4.333 4.470 0.004 0.000 0.222 48 S C 2.018 176.608 174.600 -0.017 0.000 1.035 48 S CA 0.982 59.273 58.200 0.152 0.000 1.025 48 S CB -0.136 63.169 63.200 0.176 0.000 0.902 48 S HN 0.130 nan 8.310 nan 0.000 0.440 49 I N 1.794 122.250 120.570 -0.189 0.000 2.163 49 I HA -0.179 3.994 4.170 0.004 0.000 0.243 49 I C 2.134 178.160 176.117 -0.152 0.000 1.085 49 I CA 1.665 62.845 61.300 -0.200 0.000 1.347 49 I CB -1.654 36.189 38.000 -0.262 0.000 1.044 49 I HN 0.290 nan 8.210 nan 0.000 0.408 50 D N 0.827 121.127 120.400 -0.168 0.000 2.172 50 D HA -0.192 4.450 4.640 0.004 0.000 0.196 50 D C 2.191 178.276 176.300 -0.359 0.000 0.999 50 D CA 1.118 54.955 54.000 -0.272 0.000 0.856 50 D CB -0.069 40.594 40.800 -0.228 0.000 0.934 50 D HN 0.361 nan 8.370 nan 0.000 0.453 51 E N -0.343 119.793 120.200 -0.108 0.000 2.076 51 E HA -0.033 4.320 4.350 0.004 0.000 0.190 51 E C 2.302 178.893 176.600 -0.015 0.000 0.979 51 E CA 0.257 56.667 56.400 0.017 0.000 0.807 51 E CB -0.228 29.552 29.700 0.133 0.000 0.761 51 E HN 0.426 nan 8.360 nan 0.000 0.454 52 M N 0.813 120.386 119.600 -0.046 0.000 2.116 52 M HA -0.251 4.231 4.480 0.004 0.000 0.255 52 M C 2.161 178.434 176.300 -0.045 0.000 1.075 52 M CA 1.754 57.027 55.300 -0.045 0.000 1.087 52 M CB -0.555 32.009 32.600 -0.060 0.000 1.340 52 M HN -0.027 nan 8.290 nan 0.000 0.402 53 K N -0.728 119.606 120.400 -0.110 0.000 2.097 53 K HA -0.128 4.195 4.320 0.004 0.000 0.205 53 K C 1.698 178.303 176.600 0.008 0.000 1.050 53 K CA 1.389 57.623 56.287 -0.089 0.000 0.938 53 K CB -0.347 32.057 32.500 -0.160 0.000 0.718 53 K HN 0.570 nan 8.250 nan 0.000 0.442 54 H N 0.179 119.256 119.070 0.012 0.000 2.321 54 H HA -0.085 4.474 4.556 0.004 0.000 0.300 54 H C 2.247 177.585 175.328 0.018 0.000 1.087 54 H CA 0.744 56.804 56.048 0.020 0.000 1.319 54 H CB 0.010 29.791 29.762 0.032 0.000 1.379 54 H HN 0.261 nan 8.280 nan 0.000 0.501 55 A N 1.164 124.065 122.820 0.135 0.000 1.873 55 A HA -0.297 4.025 4.320 0.004 0.000 0.218 55 A C 2.059 179.675 177.584 0.054 0.000 1.193 55 A CA 2.144 54.223 52.037 0.070 0.000 0.629 55 A CB -0.681 18.339 19.000 0.033 0.000 0.826 55 A HN 0.448 nan 8.150 nan 0.000 0.447 56 D N -0.505 119.919 120.400 0.040 0.000 2.106 56 D HA -0.189 4.453 4.640 0.004 0.000 0.191 56 D C 1.884 178.209 176.300 0.041 0.000 0.997 56 D CA 1.684 55.702 54.000 0.029 0.000 0.834 56 D CB -0.132 40.677 40.800 0.015 0.000 0.956 56 D HN 0.245 nan 8.370 nan 0.000 0.448 57 K N -0.130 120.304 120.400 0.057 0.000 2.113 57 K HA -0.130 4.193 4.320 0.004 0.000 0.208 57 K C 2.423 179.060 176.600 0.061 0.000 1.047 57 K CA 0.574 56.897 56.287 0.060 0.000 0.928 57 K CB -0.525 32.024 32.500 0.082 0.000 0.716 57 K HN 0.342 nan 8.250 nan 0.000 0.446 58 L N 0.480 121.742 121.223 0.065 0.000 2.027 58 L HA -0.135 4.207 4.340 0.004 0.000 0.206 58 L C 2.431 179.335 176.870 0.057 0.000 1.074 58 L CA 0.930 55.805 54.840 0.059 0.000 0.745 58 L CB -0.394 41.698 42.059 0.054 0.000 0.898 58 L HN 0.086 nan 8.230 nan 0.000 0.433 59 I N -0.259 120.339 120.570 0.048 0.000 2.163 59 I HA -0.311 3.861 4.170 0.004 0.000 0.243 59 I C 2.456 178.606 176.117 0.055 0.000 1.085 59 I CA 1.494 62.820 61.300 0.043 0.000 1.347 59 I CB -0.459 37.559 38.000 0.030 0.000 1.044 59 I HN 0.345 nan 8.210 nan 0.000 0.408 60 E N 0.385 120.618 120.200 0.055 0.000 2.110 60 E HA -0.269 4.084 4.350 0.004 0.000 0.193 60 E C 2.235 178.901 176.600 0.110 0.000 0.988 60 E CA 1.004 57.443 56.400 0.064 0.000 0.804 60 E CB -0.154 29.569 29.700 0.037 0.000 0.745 60 E HN 0.258 nan 8.360 nan 0.000 0.458 61 R N 1.334 121.901 120.500 0.112 0.000 2.075 61 R HA -0.068 4.274 4.340 0.004 0.000 0.232 61 R C 2.042 178.449 176.300 0.178 0.000 1.126 61 R CA 1.134 57.336 56.100 0.171 0.000 0.963 61 R CB -0.529 29.847 30.300 0.127 0.000 0.858 61 R HN 0.149 nan 8.270 nan 0.000 0.435 62 I N -0.075 120.558 120.570 0.106 0.000 2.113 62 I HA -0.272 3.901 4.170 0.004 0.000 0.238 62 I C 1.742 177.895 176.117 0.060 0.000 1.070 62 I CA 0.815 62.154 61.300 0.065 0.000 1.332 62 I CB -0.338 37.688 38.000 0.044 0.000 1.044 62 I HN 0.142 nan 8.210 nan 0.000 0.402 63 L N 0.147 121.415 121.223 0.075 0.000 2.051 63 L HA -0.284 4.058 4.340 0.004 0.000 0.214 63 L C 2.344 179.281 176.870 0.111 0.000 1.076 63 L CA 1.978 56.862 54.840 0.075 0.000 0.758 63 L CB -1.339 40.769 42.059 0.081 0.000 0.890 63 L HN 0.260 nan 8.230 nan 0.000 0.433 64 F N -0.178 119.778 119.950 0.011 0.000 2.186 64 F HA -0.118 4.412 4.527 0.004 0.000 0.299 64 F C 1.870 177.677 175.800 0.011 0.000 1.090 64 F CA 1.133 59.140 58.000 0.011 0.000 1.307 64 F CB -0.310 38.698 39.000 0.014 0.000 1.019 64 F HN -0.010 nan 8.300 nan 0.000 0.489 65 L N 0.695 121.788 121.223 -0.216 0.000 2.682 65 L HA 0.047 4.389 4.340 0.004 0.000 0.240 65 L C 0.704 177.460 176.870 -0.190 0.000 1.178 65 L CA 0.516 55.165 54.840 -0.317 0.000 0.970 65 L CB -1.136 40.843 42.059 -0.134 0.000 1.179 65 L HN 0.225 nan 8.230 nan 0.000 0.435 66 E N -0.589 119.524 120.200 -0.145 0.000 3.253 66 E HA -0.210 4.143 4.350 0.004 0.000 0.284 66 E C 1.016 177.585 176.600 -0.053 0.000 0.958 66 E CA 0.624 56.973 56.400 -0.084 0.000 0.917 66 E CB -0.861 28.778 29.700 -0.103 0.000 1.466 66 E HN 0.703 nan 8.360 nan 0.000 0.455 67 G N -0.243 108.531 108.800 -0.042 0.000 2.616 67 G HA2 0.495 4.458 3.960 0.004 0.000 0.268 67 G HA3 0.495 4.458 3.960 0.004 0.000 0.268 67 G C -0.357 174.536 174.900 -0.012 0.000 1.213 67 G CA -0.644 44.440 45.100 -0.025 0.000 0.926 67 G HN 0.067 nan 8.290 nan 0.000 0.523 68 L N 1.462 122.678 121.223 -0.011 0.000 2.276 68 L HA 0.294 4.636 4.340 0.004 0.000 0.286 68 L C -2.060 174.808 176.870 -0.004 0.000 1.024 68 L CA -1.635 53.201 54.840 -0.007 0.000 0.826 68 L CB 2.180 44.232 42.059 -0.012 0.000 1.211 68 L HN 0.284 nan 8.230 nan 0.000 0.422 69 P HA 0.039 nan 4.420 nan 0.000 0.267 69 P C -0.774 176.524 177.300 -0.003 0.000 1.209 69 P CA -0.201 62.901 63.100 0.004 0.000 0.763 69 P CB 0.433 32.140 31.700 0.010 0.000 0.816 70 N N 3.385 122.081 118.700 -0.006 0.000 2.558 70 N HA 0.131 4.874 4.740 0.004 0.000 0.233 70 N C -0.230 175.273 175.510 -0.011 0.000 1.038 70 N CA -0.132 52.912 53.050 -0.011 0.000 0.934 70 N CB -0.117 38.361 38.487 -0.015 0.000 1.175 70 N HN 0.149 nan 8.380 nan 0.000 0.512 71 L N 2.468 123.683 121.223 -0.013 0.000 2.700 71 L HA 0.252 4.594 4.340 0.004 0.000 0.234 71 L C 1.839 178.696 176.870 -0.021 0.000 1.156 71 L CA 0.217 55.047 54.840 -0.017 0.000 0.946 71 L CB 0.167 42.215 42.059 -0.017 0.000 1.216 71 L HN 0.451 nan 8.230 nan 0.000 0.493 72 Q N 0.165 119.953 119.800 -0.019 0.000 2.123 72 Q HA 0.011 4.354 4.340 0.004 0.000 0.196 72 Q C -0.057 175.930 176.000 -0.022 0.000 0.958 72 Q CA 1.158 56.949 55.803 -0.021 0.000 0.841 72 Q CB 0.366 29.093 28.738 -0.018 0.000 0.915 72 Q HN 0.282 nan 8.270 nan 0.000 0.455 73 D N 1.100 121.486 120.400 -0.022 0.000 2.347 73 D HA 0.186 4.829 4.640 0.004 0.000 0.235 73 D C -0.908 175.377 176.300 -0.025 0.000 1.149 73 D CA -0.265 53.721 54.000 -0.023 0.000 0.850 73 D CB 1.034 41.821 40.800 -0.022 0.000 1.061 73 D HN 0.145 nan 8.370 nan 0.000 0.487 74 L N 2.625 123.831 121.223 -0.028 0.000 2.272 74 L HA 0.476 4.818 4.340 0.004 0.000 0.289 74 L C 0.842 177.693 176.870 -0.030 0.000 1.032 74 L CA -0.190 54.630 54.840 -0.033 0.000 0.810 74 L CB 1.262 43.298 42.059 -0.038 0.000 1.205 74 L HN 0.373 nan 8.230 nan 0.000 0.422 75 G N 3.404 112.186 108.800 -0.031 0.000 2.527 75 G HA2 0.048 4.011 3.960 0.004 0.000 0.279 75 G HA3 0.048 4.011 3.960 0.004 0.000 0.279 75 G C -0.665 174.218 174.900 -0.029 0.000 1.374 75 G CA -0.524 44.560 45.100 -0.026 0.000 1.053 75 G HN 0.744 nan 8.290 nan 0.000 0.539 76 K N -0.631 119.755 120.400 -0.023 0.000 2.227 76 K HA 0.386 4.709 4.320 0.004 0.000 0.280 76 K C -0.221 176.361 176.600 -0.030 0.000 1.041 76 K CA -0.579 55.695 56.287 -0.022 0.000 0.905 76 K CB 0.569 33.062 32.500 -0.011 0.000 1.068 76 K HN 0.084 nan 8.250 nan 0.000 0.470 77 L N 4.559 125.759 121.223 -0.039 0.000 2.467 77 L HA 0.190 4.532 4.340 0.004 0.000 0.270 77 L C -0.120 176.734 176.870 -0.027 0.000 1.205 77 L CA 0.381 55.188 54.840 -0.055 0.000 0.828 77 L CB 0.332 42.349 42.059 -0.069 0.000 1.101 77 L HN 0.630 nan 8.230 nan 0.000 0.479 78 L N 4.503 125.713 121.223 -0.022 0.000 2.435 78 L HA 0.350 4.692 4.340 0.004 0.000 0.253 78 L C -0.741 176.173 176.870 0.074 0.000 1.087 78 L CA -0.489 54.372 54.840 0.035 0.000 0.950 78 L CB 0.511 42.611 42.059 0.068 0.000 1.304 78 L HN 0.313 nan 8.230 nan 0.000 0.453 79 I N 2.166 122.780 120.570 0.073 0.000 2.301 79 I HA 0.270 4.443 4.170 0.004 0.000 0.292 79 I C 1.235 177.486 176.117 0.223 0.000 1.046 79 I CA -0.021 61.379 61.300 0.167 0.000 1.282 79 I CB 0.745 38.783 38.000 0.064 0.000 1.409 79 I HN 0.408 nan 8.210 nan 0.000 0.484 80 G N 4.577 113.574 108.800 0.329 0.000 2.653 80 G HA2 0.205 4.167 3.960 0.004 0.000 0.265 80 G HA3 0.205 4.167 3.960 0.004 0.000 0.265 80 G C 0.444 175.380 174.900 0.061 0.000 1.237 80 G CA -0.057 45.092 45.100 0.082 0.000 0.946 80 G HN 0.728 nan 8.290 nan 0.000 0.522 81 E N -1.693 118.547 120.200 0.067 0.000 2.571 81 E HA 0.119 4.471 4.350 0.004 0.000 0.222 81 E C 0.289 176.984 176.600 0.159 0.000 0.904 81 E CA -0.016 56.459 56.400 0.126 0.000 1.157 81 E CB 0.323 30.069 29.700 0.075 0.000 1.158 81 E HN 0.626 nan 8.360 nan 0.000 0.540 82 N N -2.609 116.146 118.700 0.091 0.000 2.853 82 N HA 0.200 4.943 4.740 0.004 0.000 0.258 82 N C 0.214 175.801 175.510 0.128 0.000 1.444 82 N CA -0.156 52.917 53.050 0.040 0.000 0.837 82 N CB 0.724 39.175 38.487 -0.061 0.000 1.489 82 N HN -0.239 nan 8.380 nan 0.000 0.529 83 T N -0.342 114.358 114.554 0.244 0.000 2.652 83 T HA -0.235 4.117 4.350 0.004 0.000 0.267 83 T C 1.430 176.277 174.700 0.245 0.000 1.039 83 T CA 2.066 64.453 62.100 0.478 0.000 1.153 83 T CB -0.501 68.655 68.868 0.481 0.000 0.863 83 T HN 0.637 nan 8.240 nan 0.000 0.428 84 Q N 0.495 120.348 119.800 0.089 0.000 2.112 84 Q HA -0.198 4.145 4.340 0.004 0.000 0.206 84 Q C 2.297 178.310 176.000 0.023 0.000 0.987 84 Q CA 1.875 57.681 55.803 0.006 0.000 0.858 84 Q CB -0.069 28.649 28.738 -0.033 0.000 0.905 84 Q HN 0.596 nan 8.270 nan 0.000 0.420 85 E N -0.676 119.540 120.200 0.028 0.000 2.072 85 E HA -0.165 4.188 4.350 0.004 0.000 0.190 85 E C 2.009 178.615 176.600 0.011 0.000 0.982 85 E CA 1.031 57.442 56.400 0.019 0.000 0.803 85 E CB -0.004 29.707 29.700 0.018 0.000 0.755 85 E HN 0.412 nan 8.360 nan 0.000 0.453 86 M N 0.434 119.992 119.600 -0.069 0.000 2.082 86 M HA -0.248 4.234 4.480 0.004 0.000 0.258 86 M C 2.334 178.653 176.300 0.031 0.000 1.069 86 M CA 1.541 56.664 55.300 -0.295 0.000 1.102 86 M CB -0.424 31.702 32.600 -0.790 0.000 1.336 86 M HN 0.150 nan 8.290 nan 0.000 0.404 87 L N -0.374 120.948 121.223 0.164 0.000 1.989 87 L HA -0.275 4.067 4.340 0.004 0.000 0.211 87 L C 2.749 179.666 176.870 0.079 0.000 1.071 87 L CA 1.600 56.528 54.840 0.147 0.000 0.749 87 L CB -0.779 41.303 42.059 0.037 0.000 0.890 87 L HN 0.325 nan 8.230 nan 0.000 0.431 88 Q N -0.293 119.535 119.800 0.045 0.000 2.096 88 Q HA -0.215 4.127 4.340 0.004 0.000 0.204 88 Q C 2.319 178.366 176.000 0.078 0.000 0.982 88 Q CA 2.434 58.259 55.803 0.036 0.000 0.850 88 Q CB -0.513 28.237 28.738 0.019 0.000 0.901 88 Q HN 0.550 nan 8.270 nan 0.000 0.422 89 C N 0.752 120.125 119.300 0.122 0.000 2.413 89 C HA -0.165 4.297 4.460 0.004 0.000 0.278 89 C C 2.173 177.292 174.990 0.214 0.000 1.224 89 C CA 0.914 60.034 59.018 0.171 0.000 1.732 89 C CB -1.238 26.655 27.740 0.255 0.000 2.050 89 C HN 0.607 nan 8.230 nan 0.000 0.463 90 D N 0.623 121.206 120.400 0.305 0.000 2.149 90 D HA -0.139 4.504 4.640 0.004 0.000 0.194 90 D C 1.843 178.252 176.300 0.181 0.000 1.001 90 D CA 1.021 55.243 54.000 0.371 0.000 0.849 90 D CB -0.613 40.380 40.800 0.321 0.000 0.939 90 D HN 0.347 nan 8.370 nan 0.000 0.449 91 L N 1.223 122.495 121.223 0.082 0.000 2.027 91 L HA -0.110 4.233 4.340 0.004 0.000 0.206 91 L C 1.556 178.458 176.870 0.054 0.000 1.074 91 L CA 1.662 56.516 54.840 0.022 0.000 0.745 91 L CB -0.808 41.246 42.059 -0.008 0.000 0.898 91 L HN -0.084 nan 8.230 nan 0.000 0.433 92 N N -0.187 118.553 118.700 0.068 0.000 2.069 92 N HA -0.226 4.517 4.740 0.004 0.000 0.191 92 N C 1.872 177.428 175.510 0.076 0.000 1.031 92 N CA 1.710 54.797 53.050 0.062 0.000 0.852 92 N CB -0.637 37.886 38.487 0.059 0.000 1.018 92 N HN 0.303 nan 8.380 nan 0.000 0.423 93 L N 1.981 123.268 121.223 0.107 0.000 2.042 93 L HA -0.126 4.217 4.340 0.004 0.000 0.210 93 L C 2.036 178.981 176.870 0.126 0.000 1.076 93 L CA 1.728 56.635 54.840 0.112 0.000 0.749 93 L CB -0.379 41.768 42.059 0.147 0.000 0.893 93 L HN 0.091 nan 8.230 nan 0.000 0.432 94 E N -0.708 119.583 120.200 0.152 0.000 2.158 94 E HA -0.123 4.229 4.350 0.004 0.000 0.191 94 E C 2.313 178.969 176.600 0.094 0.000 0.982 94 E CA 0.907 57.396 56.400 0.148 0.000 0.823 94 E CB -0.157 29.627 29.700 0.140 0.000 0.766 94 E HN 0.511 nan 8.360 nan 0.000 0.468 95 L N 0.902 122.166 121.223 0.069 0.000 1.994 95 L HA -0.215 4.127 4.340 0.004 0.000 0.208 95 L C 2.589 179.490 176.870 0.051 0.000 1.071 95 L CA 1.272 56.143 54.840 0.052 0.000 0.745 95 L CB -0.495 41.587 42.059 0.039 0.000 0.892 95 L HN 0.053 nan 8.230 nan 0.000 0.431 96 K N 0.760 121.191 120.400 0.053 0.000 2.063 96 K HA -0.169 4.154 4.320 0.004 0.000 0.208 96 K C 1.918 178.547 176.600 0.049 0.000 1.048 96 K CA 1.878 58.193 56.287 0.046 0.000 0.928 96 K CB -0.395 32.130 32.500 0.042 0.000 0.713 96 K HN 0.256 nan 8.250 nan 0.000 0.442 97 A N -0.549 122.307 122.820 0.061 0.000 1.930 97 A HA -0.052 4.270 4.320 0.004 0.000 0.215 97 A C 2.249 179.865 177.584 0.053 0.000 1.176 97 A CA 1.845 53.918 52.037 0.061 0.000 0.632 97 A CB -0.951 18.099 19.000 0.083 0.000 0.819 97 A HN 0.428 nan 8.150 nan 0.000 0.445 98 T N -0.159 114.429 114.554 0.057 0.000 2.720 98 T HA -0.180 4.172 4.350 0.004 0.000 0.268 98 T C 1.997 176.717 174.700 0.034 0.000 1.037 98 T CA 1.865 63.992 62.100 0.046 0.000 1.144 98 T CB -0.171 68.726 68.868 0.049 0.000 0.864 98 T HN 0.586 nan 8.240 nan 0.000 0.444 99 K N 0.582 121.004 120.400 0.036 0.000 2.002 99 K HA -0.155 4.168 4.320 0.004 0.000 0.209 99 K C 1.943 178.563 176.600 0.033 0.000 1.048 99 K CA 1.749 58.056 56.287 0.032 0.000 0.930 99 K CB -0.103 32.417 32.500 0.033 0.000 0.714 99 K HN 0.174 nan 8.250 nan 0.000 0.438 100 D N 0.690 121.115 120.400 0.041 0.000 2.178 100 D HA -0.159 4.484 4.640 0.004 0.000 0.201 100 D C 1.809 178.128 176.300 0.031 0.000 0.980 100 D CA 0.670 54.703 54.000 0.054 0.000 0.842 100 D CB -0.065 40.773 40.800 0.064 0.000 0.948 100 D HN 0.128 nan 8.370 nan 0.000 0.472 101 L N 0.695 121.929 121.223 0.018 0.000 2.131 101 L HA -0.073 4.269 4.340 0.004 0.000 0.210 101 L C 2.281 179.136 176.870 -0.025 0.000 1.092 101 L CA 1.351 56.189 54.840 -0.004 0.000 0.759 101 L CB -0.680 41.379 42.059 0.001 0.000 0.903 101 L HN -0.015 nan 8.230 nan 0.000 0.435 102 R N -0.803 119.689 120.500 -0.012 0.000 2.093 102 R HA -0.106 4.237 4.340 0.004 0.000 0.224 102 R C 2.083 178.359 176.300 -0.039 0.000 1.101 102 R CA 0.883 56.974 56.100 -0.015 0.000 0.979 102 R CB 0.005 30.307 30.300 0.004 0.000 0.877 102 R HN 0.428 nan 8.270 nan 0.000 0.441 103 E N 0.382 120.554 120.200 -0.046 0.000 2.072 103 E HA -0.149 4.203 4.350 0.004 0.000 0.191 103 E C 2.002 178.416 176.600 -0.309 0.000 0.985 103 E CA 1.125 57.475 56.400 -0.082 0.000 0.801 103 E CB -0.057 29.656 29.700 0.022 0.000 0.750 103 E HN 0.327 nan 8.360 nan 0.000 0.452 104 A N 1.042 123.612 122.820 -0.416 0.000 1.908 104 A HA -0.205 4.118 4.320 0.004 0.000 0.218 104 A C 2.152 179.581 177.584 -0.258 0.000 1.181 104 A CA 1.225 52.901 52.037 -0.602 0.000 0.627 104 A CB -0.612 18.244 19.000 -0.241 0.000 0.818 104 A HN 0.176 nan 8.150 nan 0.000 0.445 105 I N -0.766 119.725 120.570 -0.131 0.000 2.315 105 I HA -0.188 3.985 4.170 0.004 0.000 0.248 105 I C 2.348 178.441 176.117 -0.039 0.000 1.117 105 I CA 0.872 62.140 61.300 -0.054 0.000 1.404 105 I CB -0.250 37.737 38.000 -0.021 0.000 1.071 105 I HN 0.158 nan 8.210 nan 0.000 0.419 106 V N 0.444 120.331 119.914 -0.045 0.000 2.295 106 V HA -0.360 3.762 4.120 0.004 0.000 0.246 106 V C 2.493 178.569 176.094 -0.030 0.000 1.049 106 V CA 2.401 64.689 62.300 -0.019 0.000 1.024 106 V CB -0.836 30.986 31.823 -0.001 0.000 0.648 106 V HN 0.473 nan 8.190 nan 0.000 0.447 107 H N -0.918 118.081 119.070 -0.119 0.000 2.352 107 H HA -0.205 4.354 4.556 0.004 0.000 0.299 107 H C 2.275 177.561 175.328 -0.071 0.000 1.097 107 H CA 2.412 58.413 56.048 -0.078 0.000 1.311 107 H CB -0.398 29.337 29.762 -0.044 0.000 1.377 107 H HN 0.455 nan 8.280 nan 0.000 0.504 108 C N 0.279 119.544 119.300 -0.060 0.000 2.429 108 C HA -0.103 4.359 4.460 0.004 0.000 0.277 108 C C 2.667 177.557 174.990 -0.167 0.000 1.262 108 C CA 1.400 60.364 59.018 -0.090 0.000 1.733 108 C CB -0.670 27.053 27.740 -0.028 0.000 2.010 108 C HN 0.727 nan 8.230 nan 0.000 0.483 109 E N 0.915 121.064 120.200 -0.086 0.000 2.153 109 E HA -0.233 4.120 4.350 0.004 0.000 0.194 109 E C 2.114 178.700 176.600 -0.024 0.000 0.988 109 E CA 1.509 57.909 56.400 0.001 0.000 0.811 109 E CB -0.477 29.273 29.700 0.084 0.000 0.746 109 E HN 0.719 nan 8.360 nan 0.000 0.466 110 Q N -0.161 119.552 119.800 -0.144 0.000 2.123 110 Q HA -0.068 4.274 4.340 0.004 0.000 0.199 110 Q C 1.896 177.652 176.000 -0.407 0.000 0.966 110 Q CA 1.652 57.334 55.803 -0.202 0.000 0.845 110 Q CB 0.156 28.743 28.738 -0.253 0.000 0.907 110 Q HN 0.381 nan 8.270 nan 0.000 0.439 111 V N -3.490 116.135 119.914 -0.482 0.000 3.649 111 V HA 0.115 4.238 4.120 0.004 0.000 0.275 111 V C -0.152 175.652 176.094 -0.483 0.000 1.281 111 V CA 0.996 62.985 62.300 -0.519 0.000 1.143 111 V CB -0.937 30.674 31.823 -0.352 0.000 0.892 111 V HN 0.598 nan 8.190 nan 0.000 0.441 112 H N -1.402 117.389 119.070 -0.464 0.000 3.151 112 H HA -0.153 4.405 4.556 0.004 0.000 0.230 112 H C 0.238 174.999 175.328 -0.945 0.000 1.186 112 H CA 0.579 56.089 56.048 -0.897 0.000 1.124 112 H CB -1.352 28.167 29.762 -0.405 0.000 1.208 112 H HN 0.601 nan 8.280 nan 0.000 0.318 113 D N 0.545 120.677 120.400 -0.446 0.000 2.608 113 D HA 0.016 4.658 4.640 0.004 0.000 0.224 113 D C 0.662 176.863 176.300 -0.165 0.000 1.123 113 D CA -0.012 53.855 54.000 -0.221 0.000 1.030 113 D CB -0.307 40.441 40.800 -0.087 0.000 1.093 113 D HN 0.365 nan 8.370 nan 0.000 0.497 114 Y N 0.532 120.869 120.300 0.063 0.000 2.421 114 Y HA -0.125 4.427 4.550 0.004 0.000 0.292 114 Y C 2.272 178.196 175.900 0.040 0.000 1.136 114 Y CA 0.247 58.373 58.100 0.042 0.000 1.255 114 Y CB -0.312 38.165 38.460 0.028 0.000 0.991 114 Y HN 0.179 nan 8.280 nan 0.000 0.552 115 V N -1.172 118.846 119.914 0.174 0.000 2.302 115 V HA -0.215 3.907 4.120 0.004 0.000 0.243 115 V C 2.153 178.306 176.094 0.097 0.000 1.036 115 V CA 1.998 64.374 62.300 0.125 0.000 1.020 115 V CB -0.882 31.014 31.823 0.123 0.000 0.657 115 V HN 0.305 nan 8.190 nan 0.000 0.453 116 S N -0.268 115.486 115.700 0.090 0.000 2.419 116 S HA -0.242 4.230 4.470 0.004 0.000 0.235 116 S C 2.018 176.651 174.600 0.056 0.000 1.019 116 S CA 1.589 59.832 58.200 0.073 0.000 0.982 116 S CB -0.432 62.810 63.200 0.070 0.000 0.789 116 S HN 0.512 nan 8.310 nan 0.000 0.490 117 R N 1.236 121.775 120.500 0.064 0.000 2.073 117 R HA -0.151 4.192 4.340 0.004 0.000 0.234 117 R C 1.845 178.178 176.300 0.056 0.000 1.134 117 R CA 1.925 58.062 56.100 0.061 0.000 0.952 117 R CB -0.460 29.904 30.300 0.107 0.000 0.850 117 R HN 0.307 nan 8.270 nan 0.000 0.433 118 D N 0.362 120.803 120.400 0.070 0.000 2.097 118 D HA -0.175 4.467 4.640 0.004 0.000 0.195 118 D C 1.993 178.314 176.300 0.035 0.000 0.989 118 D CA 1.034 55.065 54.000 0.052 0.000 0.827 118 D CB -0.072 40.762 40.800 0.057 0.000 0.966 118 D HN 0.154 nan 8.370 nan 0.000 0.456 119 L N 0.229 121.475 121.223 0.038 0.000 2.043 119 L HA -0.224 4.119 4.340 0.004 0.000 0.212 119 L C 2.100 178.972 176.870 0.003 0.000 1.075 119 L CA 1.306 56.162 54.840 0.027 0.000 0.752 119 L CB -0.256 41.827 42.059 0.039 0.000 0.891 119 L HN 0.230 nan 8.230 nan 0.000 0.432 120 L N -0.731 120.495 121.223 0.004 0.000 2.072 120 L HA -0.230 4.112 4.340 0.004 0.000 0.205 120 L C 2.868 179.725 176.870 -0.023 0.000 1.079 120 L CA 1.094 55.924 54.840 -0.016 0.000 0.752 120 L CB -0.665 41.390 42.059 -0.007 0.000 0.906 120 L HN 0.070 nan 8.230 nan 0.000 0.436 121 K N -0.312 120.087 120.400 -0.002 0.000 2.103 121 K HA -0.198 4.124 4.320 0.004 0.000 0.207 121 K C 1.642 178.240 176.600 -0.004 0.000 1.048 121 K CA 1.760 58.049 56.287 0.003 0.000 0.930 121 K CB -0.453 32.058 32.500 0.018 0.000 0.716 121 K HN 0.412 nan 8.250 nan 0.000 0.444 122 D N -0.088 120.308 120.400 -0.007 0.000 2.091 122 D HA 0.034 4.676 4.640 0.004 0.000 0.199 122 D C 1.946 178.214 176.300 -0.054 0.000 0.980 122 D CA 1.442 55.439 54.000 -0.005 0.000 0.831 122 D CB -0.256 40.553 40.800 0.015 0.000 0.987 122 D HN 0.333 nan 8.370 nan 0.000 0.460 123 I N 0.708 121.193 120.570 -0.141 0.000 2.194 123 I HA -0.279 3.893 4.170 0.004 0.000 0.246 123 I C 2.375 178.383 176.117 -0.181 0.000 1.093 123 I CA 0.627 61.716 61.300 -0.353 0.000 1.355 123 I CB -0.178 37.607 38.000 -0.359 0.000 1.046 123 I HN 0.034 nan 8.210 nan 0.000 0.413 124 L N 0.987 122.164 121.223 -0.077 0.000 1.994 124 L HA -0.254 4.088 4.340 0.004 0.000 0.208 124 L C 2.485 179.363 176.870 0.014 0.000 1.071 124 L CA 2.090 56.919 54.840 -0.019 0.000 0.745 124 L CB -0.809 41.248 42.059 -0.004 0.000 0.892 124 L HN 0.275 nan 8.230 nan 0.000 0.431 125 E N -1.292 118.918 120.200 0.017 0.000 2.160 125 E HA -0.265 4.087 4.350 0.004 0.000 0.195 125 E C 2.218 178.858 176.600 0.067 0.000 0.991 125 E CA 1.293 57.718 56.400 0.041 0.000 0.810 125 E CB -0.178 29.543 29.700 0.036 0.000 0.742 125 E HN 0.613 nan 8.360 nan 0.000 0.466 126 S N -0.105 115.638 115.700 0.071 0.000 2.387 126 S HA -0.121 4.351 4.470 0.004 0.000 0.226 126 S C 1.707 176.408 174.600 0.169 0.000 1.026 126 S CA 0.965 59.245 58.200 0.134 0.000 0.972 126 S CB -0.152 63.185 63.200 0.228 0.000 0.814 126 S HN 0.273 nan 8.310 nan 0.000 0.477 127 E N 1.350 121.635 120.200 0.142 0.000 2.106 127 E HA -0.094 4.259 4.350 0.004 0.000 0.192 127 E C 2.007 178.709 176.600 0.170 0.000 0.984 127 E CA 0.902 57.414 56.400 0.187 0.000 0.806 127 E CB -0.468 29.316 29.700 0.140 0.000 0.750 127 E HN 0.707 nan 8.360 nan 0.000 0.458 128 E N 0.730 121.000 120.200 0.117 0.000 2.204 128 E HA -0.167 4.185 4.350 0.004 0.000 0.195 128 E C 1.870 178.544 176.600 0.123 0.000 0.990 128 E CA 0.705 57.166 56.400 0.101 0.000 0.821 128 E CB 0.042 29.784 29.700 0.071 0.000 0.750 128 E HN 0.368 nan 8.360 nan 0.000 0.477 129 E N -0.474 119.813 120.200 0.146 0.000 2.112 129 E HA -0.143 4.210 4.350 0.004 0.000 0.190 129 E C 1.982 178.736 176.600 0.256 0.000 0.979 129 E CA 0.455 56.954 56.400 0.165 0.000 0.814 129 E CB -0.081 29.701 29.700 0.137 0.000 0.762 129 E HN 0.380 nan 8.360 nan 0.000 0.460 130 H N 0.561 119.716 119.070 0.142 0.000 2.353 130 H HA -0.100 4.458 4.556 0.004 0.000 0.300 130 H C 2.212 177.660 175.328 0.199 0.000 1.090 130 H CA 1.043 57.197 56.048 0.177 0.000 1.327 130 H CB 0.130 29.977 29.762 0.142 0.000 1.383 130 H HN 0.104 nan 8.280 nan 0.000 0.508 131 I N 0.700 121.360 120.570 0.150 0.000 2.208 131 I HA -0.287 3.885 4.170 0.004 0.000 0.245 131 I C 2.392 178.545 176.117 0.059 0.000 1.097 131 I CA 1.524 62.854 61.300 0.050 0.000 1.363 131 I CB -0.267 37.767 38.000 0.056 0.000 1.051 131 I HN 0.362 nan 8.210 nan 0.000 0.413 132 D N 0.160 120.626 120.400 0.109 0.000 2.117 132 D HA -0.272 4.371 4.640 0.004 0.000 0.197 132 D C 2.071 178.437 176.300 0.110 0.000 0.987 132 D CA 1.378 55.435 54.000 0.095 0.000 0.829 132 D CB -0.190 40.675 40.800 0.108 0.000 0.961 132 D HN 0.412 nan 8.370 nan 0.000 0.460 133 Y N 0.539 120.879 120.300 0.068 0.000 2.145 133 Y HA -0.170 4.382 4.550 0.004 0.000 0.286 133 Y C 1.980 177.876 175.900 -0.008 0.000 1.145 133 Y CA 1.212 59.346 58.100 0.057 0.000 1.148 133 Y CB -0.574 37.983 38.460 0.162 0.000 0.981 133 Y HN -0.047 nan 8.280 nan 0.000 0.507 134 L N 1.044 122.183 121.223 -0.140 0.000 1.955 134 L HA -0.234 4.109 4.340 0.004 0.000 0.213 134 L C 2.487 179.215 176.870 -0.236 0.000 1.072 134 L CA 2.174 56.853 54.840 -0.269 0.000 0.755 134 L CB -1.541 40.417 42.059 -0.169 0.000 0.888 134 L HN 0.350 nan 8.230 nan 0.000 0.432 135 E N -1.417 118.706 120.200 -0.129 0.000 2.058 135 E HA -0.222 4.131 4.350 0.004 0.000 0.194 135 E C 1.989 178.512 176.600 -0.127 0.000 0.997 135 E CA 1.898 58.236 56.400 -0.103 0.000 0.801 135 E CB -0.042 29.628 29.700 -0.051 0.000 0.746 135 E HN 0.475 nan 8.360 nan 0.000 0.450 136 T N 0.957 115.438 114.554 -0.122 0.000 2.665 136 T HA -0.192 4.161 4.350 0.004 0.000 0.268 136 T C 1.753 176.347 174.700 -0.177 0.000 1.035 136 T CA 1.255 63.288 62.100 -0.111 0.000 1.151 136 T CB -0.160 68.674 68.868 -0.058 0.000 0.862 136 T HN 0.101 nan 8.240 nan 0.000 0.438 137 Q N 0.433 120.042 119.800 -0.318 0.000 2.084 137 Q HA 0.001 4.343 4.340 0.004 0.000 0.202 137 Q C 2.415 178.161 176.000 -0.423 0.000 0.978 137 Q CA 0.946 56.524 55.803 -0.375 0.000 0.844 137 Q CB -0.874 27.533 28.738 -0.552 0.000 0.898 137 Q HN 0.343 nan 8.270 nan 0.000 0.426 138 L N 0.303 121.330 121.223 -0.327 0.000 2.012 138 L HA -0.112 4.230 4.340 0.004 0.000 0.210 138 L C 2.347 179.090 176.870 -0.213 0.000 1.073 138 L CA 2.248 56.931 54.840 -0.261 0.000 0.748 138 L CB -1.704 40.251 42.059 -0.174 0.000 0.891 138 L HN 0.332 nan 8.230 nan 0.000 0.431 139 G N -1.222 107.483 108.800 -0.158 0.000 2.450 139 G HA2 -0.239 3.723 3.960 0.004 0.000 0.220 139 G HA3 -0.239 3.723 3.960 0.004 0.000 0.220 139 G C 1.739 176.576 174.900 -0.104 0.000 1.130 139 G CA 0.788 45.824 45.100 -0.108 0.000 0.760 139 G HN 0.371 nan 8.290 nan 0.000 0.557 140 L N -0.148 120.998 121.223 -0.129 0.000 2.179 140 L HA 0.135 4.477 4.340 0.004 0.000 0.208 140 L C 2.761 179.573 176.870 -0.097 0.000 1.096 140 L CA 0.246 55.052 54.840 -0.056 0.000 0.779 140 L CB -0.202 41.895 42.059 0.064 0.000 0.922 140 L HN 0.202 nan 8.230 nan 0.000 0.443 141 I N -0.587 119.811 120.570 -0.286 0.000 2.264 141 I HA -0.296 3.876 4.170 0.004 0.000 0.248 141 I C 2.608 178.651 176.117 -0.123 0.000 1.111 141 I CA 0.906 62.042 61.300 -0.273 0.000 1.382 141 I CB -0.231 37.528 38.000 -0.402 0.000 1.060 141 I HN 0.334 nan 8.210 nan 0.000 0.418 142 Q N 1.133 120.868 119.800 -0.108 0.000 2.050 142 Q HA -0.186 4.157 4.340 0.004 0.000 0.202 142 Q C 2.168 178.146 176.000 -0.037 0.000 0.980 142 Q CA 1.649 57.413 55.803 -0.064 0.000 0.840 142 Q CB -0.374 28.329 28.738 -0.059 0.000 0.898 142 Q HN 0.529 nan 8.270 nan 0.000 0.424 143 K N 0.087 120.470 120.400 -0.028 0.000 2.116 143 K HA -0.020 4.303 4.320 0.004 0.000 0.203 143 K C 1.985 178.589 176.600 0.007 0.000 1.052 143 K CA 1.364 57.646 56.287 -0.008 0.000 0.952 143 K CB 0.162 32.660 32.500 -0.002 0.000 0.729 143 K HN 0.227 nan 8.250 nan 0.000 0.446 144 V N -2.634 117.292 119.914 0.021 0.000 3.661 144 V HA 0.368 4.490 4.120 0.004 0.000 0.271 144 V C 0.473 176.588 176.094 0.035 0.000 1.315 144 V CA 0.255 62.578 62.300 0.038 0.000 1.072 144 V CB -0.179 31.687 31.823 0.071 0.000 0.830 144 V HN 0.329 nan 8.190 nan 0.000 0.443 145 G N 0.354 109.165 108.800 0.018 0.000 2.705 145 G HA2 -0.135 3.827 3.960 0.004 0.000 0.686 145 G HA3 -0.135 3.827 3.960 0.004 0.000 0.686 145 G C -0.326 174.592 174.900 0.030 0.000 1.285 145 G CA -0.047 45.058 45.100 0.009 0.000 0.800 145 G HN 0.849 nan 8.290 nan 0.000 0.611 146 L N 0.606 121.833 121.223 0.006 0.000 1.994 146 L HA 0.093 4.436 4.340 0.004 0.000 0.208 146 L C 2.601 179.509 176.870 0.064 0.000 1.071 146 L CA 3.021 57.871 54.840 0.017 0.000 0.745 146 L CB -0.654 41.395 42.059 -0.016 0.000 0.892 146 L HN 0.832 nan 8.230 nan 0.000 0.431 147 E N -0.407 119.813 120.200 0.033 0.000 2.038 147 E HA -0.259 4.093 4.350 0.004 0.000 0.195 147 E C 1.971 178.597 176.600 0.043 0.000 1.000 147 E CA 1.476 57.893 56.400 0.028 0.000 0.803 147 E CB -0.283 29.422 29.700 0.008 0.000 0.750 147 E HN 0.513 nan 8.360 nan 0.000 0.448 148 N N 0.233 118.962 118.700 0.048 0.000 2.137 148 N HA -0.212 4.531 4.740 0.004 0.000 0.190 148 N C 1.549 177.110 175.510 0.086 0.000 1.017 148 N CA 1.111 54.192 53.050 0.051 0.000 0.859 148 N CB -0.457 38.059 38.487 0.048 0.000 1.002 148 N HN 0.283 nan 8.380 nan 0.000 0.428 149 Y N 1.132 121.432 120.300 -0.001 0.000 2.163 149 Y HA -0.028 4.525 4.550 0.004 0.000 0.288 149 Y C 2.018 177.947 175.900 0.049 0.000 1.136 149 Y CA 1.252 59.361 58.100 0.015 0.000 1.147 149 Y CB -0.248 38.174 38.460 -0.064 0.000 0.987 149 Y HN -0.010 nan 8.280 nan 0.000 0.509 150 L N 0.286 121.585 121.223 0.128 0.000 2.083 150 L HA -0.263 4.079 4.340 0.004 0.000 0.209 150 L C 2.652 179.505 176.870 -0.027 0.000 1.083 150 L CA 1.857 56.715 54.840 0.029 0.000 0.752 150 L CB -0.853 41.243 42.059 0.062 0.000 0.899 150 L HN 0.346 nan 8.230 nan 0.000 0.433 151 Q N 0.275 120.060 119.800 -0.025 0.000 2.061 151 Q HA -0.218 4.125 4.340 0.004 0.000 0.204 151 Q C 2.170 178.100 176.000 -0.117 0.000 0.984 151 Q CA 2.154 57.916 55.803 -0.068 0.000 0.846 151 Q CB -0.009 28.704 28.738 -0.041 0.000 0.902 151 Q HN 0.391 nan 8.270 nan 0.000 0.421 152 S N -0.405 115.232 115.700 -0.104 0.000 2.547 152 S HA -0.092 4.381 4.470 0.004 0.000 0.235 152 S C 0.132 174.483 174.600 -0.415 0.000 0.980 152 S CA 0.694 58.770 58.200 -0.207 0.000 0.941 152 S CB -0.117 62.964 63.200 -0.199 0.000 0.763 152 S HN 0.456 nan 8.310 nan 0.000 0.532 153 H N -0.874 118.009 119.070 -0.312 0.000 2.567 153 H HA 0.414 4.973 4.556 0.004 0.000 0.267 153 H C 1.254 176.456 175.328 -0.209 0.000 1.148 153 H CA -0.164 55.709 56.048 -0.292 0.000 1.031 153 H CB 0.028 29.535 29.762 -0.426 0.000 1.691 153 H HN 0.251 nan 8.280 nan 0.000 0.588 154 M N -0.731 118.759 119.600 -0.182 0.000 2.160 154 M HA 0.027 4.510 4.480 0.004 0.000 0.264 154 M C 0.122 176.314 176.300 -0.179 0.000 1.073 154 M CA 1.391 56.544 55.300 -0.245 0.000 1.142 154 M CB 0.164 32.464 32.600 -0.501 0.000 1.358 154 M HN 0.334 nan 8.290 nan 0.000 0.422 155 H N 0.093 119.134 119.070 -0.048 0.000 2.479 155 H HA 0.275 4.833 4.556 0.003 0.000 0.335 155 H C -0.405 174.885 175.328 -0.062 0.000 1.142 155 H CA -1.022 54.999 56.048 -0.044 0.000 1.234 155 H CB 1.177 30.913 29.762 -0.044 0.000 1.503 155 H HN 0.123 nan 8.280 nan 0.000 0.510 156 E N 0.000 120.254 120.200 0.090 0.000 2.725 156 E HA 0.000 4.352 4.350 0.004 0.000 0.291 156 E CA 0.000 56.417 56.400 0.029 0.000 0.976 156 E CB 0.000 29.716 29.700 0.027 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440