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 1gu1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.014 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.307 30.300 0.011 0.000 0.687 3 S N 0.338 116.045 115.700 0.011 0.000 2.693 3 S HA 0.362 4.832 4.470 0.000 0.000 0.276 3 S C 0.805 175.414 174.600 0.015 0.000 1.192 3 S CA -0.795 57.413 58.200 0.014 0.000 0.994 3 S CB 0.979 64.188 63.200 0.015 0.000 1.012 3 S HN 0.493 nan 8.310 nan 0.000 0.550 4 L N 1.061 122.297 121.223 0.022 0.000 2.201 4 L HA 0.106 4.446 4.340 0.000 0.000 0.212 4 L C 2.756 179.642 176.870 0.025 0.000 1.105 4 L CA 1.908 56.766 54.840 0.029 0.000 0.775 4 L CB -1.271 40.816 42.059 0.047 0.000 0.913 4 L HN 0.968 nan 8.230 nan 0.000 0.440 5 A N -0.836 121.998 122.820 0.023 0.000 2.014 5 A HA -0.116 4.204 4.320 0.000 0.000 0.218 5 A C 1.992 179.577 177.584 0.003 0.000 1.163 5 A CA 1.411 53.458 52.037 0.016 0.000 0.652 5 A CB -0.341 18.669 19.000 0.016 0.000 0.808 5 A HN 0.448 nan 8.150 nan 0.000 0.449 6 N N -0.592 118.107 118.700 -0.002 0.000 2.356 6 N HA 0.323 5.063 4.740 0.000 0.000 0.178 6 N C 0.090 175.581 175.510 -0.032 0.000 1.075 6 N CA 1.027 54.070 53.050 -0.013 0.000 0.889 6 N CB 0.477 38.959 38.487 -0.008 0.000 0.999 6 N HN 0.476 nan 8.380 nan 0.000 0.464 7 A N 0.479 123.278 122.820 -0.036 0.000 2.605 7 A HA 0.550 4.870 4.320 0.000 0.000 0.294 7 A C -2.840 174.705 177.584 -0.065 0.000 1.062 7 A CA -1.044 50.944 52.037 -0.081 0.000 0.682 7 A CB 1.496 20.444 19.000 -0.087 0.000 1.278 7 A HN -0.193 nan 8.150 nan 0.000 0.410 8 P HA 0.413 nan 4.420 nan 0.000 0.274 8 P C -0.584 176.764 177.300 0.080 0.000 1.246 8 P CA -0.041 63.045 63.100 -0.023 0.000 0.795 8 P CB 0.504 32.181 31.700 -0.039 0.000 1.006 9 I N 1.468 122.107 120.570 0.116 0.000 2.371 9 I HA 0.182 4.352 4.170 0.000 0.000 0.290 9 I C 1.004 177.226 176.117 0.175 0.000 1.028 9 I CA -0.655 60.727 61.300 0.137 0.000 1.345 9 I CB 0.593 38.649 38.000 0.095 0.000 1.407 9 I HN 0.253 nan 8.210 nan 0.000 0.501 10 M N 8.396 128.079 119.600 0.138 0.000 2.184 10 M HA 0.356 4.836 4.480 0.000 0.000 0.351 10 M C -0.772 175.507 176.300 -0.035 0.000 1.395 10 M CA 0.537 55.820 55.300 -0.027 0.000 1.117 10 M CB 0.099 32.525 32.600 -0.290 0.000 1.708 10 M HN 0.344 nan 8.290 nan 0.000 0.468 11 I N 7.491 128.022 120.570 -0.064 0.000 2.354 11 I HA 0.314 4.484 4.170 0.000 0.000 0.286 11 I C -1.145 174.794 176.117 -0.295 0.000 1.007 11 I CA -0.516 60.712 61.300 -0.120 0.000 1.167 11 I CB 0.637 38.620 38.000 -0.028 0.000 1.320 11 I HN 0.620 nan 8.210 nan 0.000 0.458 12 L N 6.800 127.916 121.223 -0.178 0.000 2.329 12 L HA 0.545 4.885 4.340 0.000 0.000 0.279 12 L C -0.324 176.491 176.870 -0.093 0.000 1.014 12 L CA -0.596 54.175 54.840 -0.115 0.000 0.814 12 L CB 1.556 43.625 42.059 0.015 0.000 1.257 12 L HN 0.553 nan 8.230 nan 0.000 0.424 13 N N 1.535 120.192 118.700 -0.071 0.000 2.296 13 N HA 0.424 5.164 4.740 0.000 0.000 0.294 13 N C -0.176 175.356 175.510 0.036 0.000 1.033 13 N CA -0.301 52.736 53.050 -0.022 0.000 0.839 13 N CB 2.807 41.256 38.487 -0.065 0.000 1.395 13 N HN 0.769 nan 8.380 nan 0.000 0.479 14 G N 1.353 110.166 108.800 0.022 0.000 2.531 14 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 14 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 14 G C -2.528 172.333 174.900 -0.066 0.000 1.439 14 G CA -0.821 44.286 45.100 0.013 0.000 1.056 14 G HN 0.280 nan 8.290 nan 0.000 0.555 15 P HA 0.075 nan 4.420 nan 0.000 0.271 15 P C -0.266 176.931 177.300 -0.172 0.000 1.218 15 P CA 0.098 63.063 63.100 -0.226 0.000 0.780 15 P CB 0.886 32.326 31.700 -0.432 0.000 0.901 16 N N -0.030 118.589 118.700 -0.135 0.000 2.955 16 N HA -0.170 4.570 4.740 0.000 0.000 0.230 16 N C 1.020 176.459 175.510 -0.117 0.000 0.891 16 N CA 0.947 53.927 53.050 -0.117 0.000 1.002 16 N CB -1.702 36.710 38.487 -0.125 0.000 1.063 16 N HN 0.418 nan 8.380 nan 0.000 0.601 17 L N 1.858 123.022 121.223 -0.097 0.000 2.465 17 L HA -0.046 4.294 4.340 0.000 0.000 0.224 17 L C 2.113 178.962 176.870 -0.035 0.000 1.145 17 L CA 0.997 55.790 54.840 -0.080 0.000 0.834 17 L CB -0.410 41.630 42.059 -0.031 0.000 0.944 17 L HN 0.334 nan 8.230 nan 0.000 0.451 18 N N 1.090 119.777 118.700 -0.022 0.000 2.364 18 N HA -0.194 4.546 4.740 0.000 0.000 0.183 18 N C 1.419 176.919 175.510 -0.016 0.000 1.022 18 N CA 1.239 54.290 53.050 0.001 0.000 0.883 18 N CB -0.324 38.167 38.487 0.007 0.000 0.965 18 N HN 0.427 nan 8.380 nan 0.000 0.438 19 L N 0.468 121.666 121.223 -0.042 0.000 2.629 19 L HA 0.258 4.598 4.340 0.000 0.000 0.230 19 L C 0.478 177.318 176.870 -0.050 0.000 1.151 19 L CA -0.625 54.191 54.840 -0.041 0.000 0.924 19 L CB -0.261 41.772 42.059 -0.043 0.000 1.137 19 L HN 0.054 nan 8.230 nan 0.000 0.457 20 L N 1.195 122.381 121.223 -0.060 0.000 2.525 20 L HA 0.220 4.560 4.340 0.000 0.000 0.278 20 L C 1.256 178.120 176.870 -0.010 0.000 1.218 20 L CA 1.498 56.304 54.840 -0.056 0.000 0.878 20 L CB 0.492 42.526 42.059 -0.041 0.000 1.127 20 L HN 0.344 nan 8.230 nan 0.000 0.492 21 G N 2.576 111.388 108.800 0.021 0.000 2.241 21 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 21 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 21 G C 0.839 175.754 174.900 0.025 0.000 0.998 21 G CA 0.527 45.645 45.100 0.030 0.000 0.621 21 G HN 0.649 nan 8.290 nan 0.000 0.519 22 Q N -0.054 119.755 119.800 0.016 0.000 2.425 22 Q HA 0.210 4.550 4.340 0.000 0.000 0.204 22 Q C 1.201 177.215 176.000 0.025 0.000 0.933 22 Q CA 1.078 56.889 55.803 0.014 0.000 0.939 22 Q CB 0.245 28.986 28.738 0.004 0.000 1.044 22 Q HN 0.863 nan 8.270 nan 0.000 0.513 23 R N -2.322 118.203 120.500 0.043 0.000 2.774 23 R HA 0.149 4.489 4.340 0.000 0.000 0.279 23 R C -1.221 175.140 176.300 0.100 0.000 1.022 23 R CA -0.955 55.179 56.100 0.057 0.000 0.855 23 R CB 0.336 30.664 30.300 0.047 0.000 1.279 23 R HN -0.250 nan 8.270 nan 0.000 0.485 24 Q N -0.434 119.424 119.800 0.097 0.000 2.452 24 Q HA -0.100 4.240 4.340 0.000 0.000 0.318 24 Q C -1.576 174.495 176.000 0.117 0.000 1.386 24 Q CA 1.046 56.919 55.803 0.117 0.000 0.872 24 Q CB -0.910 27.953 28.738 0.207 0.000 1.151 24 Q HN 0.651 nan 8.270 nan 0.000 0.417 25 P HA -0.176 nan 4.420 nan 0.000 0.220 25 P C 0.765 178.084 177.300 0.032 0.000 1.148 25 P CA 1.409 64.548 63.100 0.066 0.000 0.803 25 P CB 0.255 31.982 31.700 0.045 0.000 0.782 26 E N 0.143 120.349 120.200 0.011 0.000 2.106 26 E HA -0.102 4.248 4.350 0.000 0.000 0.192 26 E C 2.166 178.728 176.600 -0.062 0.000 0.984 26 E CA 1.030 57.420 56.400 -0.017 0.000 0.806 26 E CB -1.142 28.548 29.700 -0.017 0.000 0.750 26 E HN 0.328 nan 8.360 nan 0.000 0.458 27 I N -1.244 119.262 120.570 -0.107 0.000 2.429 27 I HA -0.091 4.079 4.170 0.000 0.000 0.247 27 I C 1.399 177.270 176.117 -0.409 0.000 1.099 27 I CA 0.884 62.004 61.300 -0.300 0.000 1.422 27 I CB 0.063 37.793 38.000 -0.450 0.000 1.112 27 I HN 0.029 nan 8.210 nan 0.000 0.430 28 Y N 0.703 121.023 120.300 0.033 0.000 2.444 28 Y HA 0.408 4.958 4.550 -0.000 0.000 0.249 28 Y C 1.212 177.135 175.900 0.039 0.000 1.134 28 Y CA 0.214 58.340 58.100 0.043 0.000 1.261 28 Y CB 0.683 39.170 38.460 0.045 0.000 1.143 28 Y HN 0.211 nan 8.280 nan 0.000 0.523 29 G N 0.019 108.901 108.800 0.137 0.000 2.757 29 G HA2 -0.218 3.742 3.960 0.000 0.000 0.638 29 G HA3 -0.218 3.742 3.960 0.000 0.000 0.638 29 G C 0.339 175.290 174.900 0.085 0.000 1.344 29 G CA -0.141 45.014 45.100 0.091 0.000 0.855 29 G HN 0.051 nan 8.290 nan 0.000 0.537 30 S N 0.237 115.968 115.700 0.052 0.000 2.539 30 S HA 0.223 4.693 4.470 0.000 0.000 0.221 30 S C 0.402 175.014 174.600 0.021 0.000 0.987 30 S CA 0.143 58.365 58.200 0.036 0.000 0.929 30 S CB 0.116 63.330 63.200 0.024 0.000 0.832 30 S HN 0.577 nan 8.310 nan 0.000 0.492 31 D N 3.245 123.657 120.400 0.020 0.000 2.345 31 D HA 0.200 4.840 4.640 0.000 0.000 0.247 31 D C 0.706 177.002 176.300 -0.007 0.000 1.108 31 D CA 0.364 54.362 54.000 -0.003 0.000 0.894 31 D CB 1.319 42.112 40.800 -0.012 0.000 1.203 31 D HN 0.291 nan 8.370 nan 0.000 0.430 32 T N -0.991 113.545 114.554 -0.030 0.000 2.862 32 T HA 0.159 4.509 4.350 0.000 0.000 0.276 32 T C 1.273 175.938 174.700 -0.059 0.000 0.974 32 T CA -0.784 61.295 62.100 -0.033 0.000 0.966 32 T CB 0.859 69.704 68.868 -0.037 0.000 1.072 32 T HN 0.056 nan 8.240 nan 0.000 0.538 33 L N 1.050 122.250 121.223 -0.039 0.000 2.131 33 L HA 0.146 4.486 4.340 0.000 0.000 0.210 33 L C 2.856 179.622 176.870 -0.172 0.000 1.092 33 L CA 2.076 56.898 54.840 -0.030 0.000 0.759 33 L CB -1.646 40.464 42.059 0.086 0.000 0.903 33 L HN 0.958 nan 8.230 nan 0.000 0.435 34 A N -0.932 121.799 122.820 -0.148 0.000 1.940 34 A HA -0.228 4.092 4.320 0.000 0.000 0.219 34 A C 2.005 179.441 177.584 -0.247 0.000 1.176 34 A CA 1.906 53.815 52.037 -0.214 0.000 0.631 34 A CB -0.637 18.287 19.000 -0.128 0.000 0.814 34 A HN 0.465 nan 8.150 nan 0.000 0.446 35 D N -0.159 120.137 120.400 -0.173 0.000 2.097 35 D HA -0.111 4.529 4.640 0.000 0.000 0.195 35 D C 2.126 178.303 176.300 -0.206 0.000 0.989 35 D CA 1.575 55.483 54.000 -0.152 0.000 0.827 35 D CB -0.479 40.264 40.800 -0.096 0.000 0.966 35 D HN 0.242 nan 8.370 nan 0.000 0.456 36 V N 1.243 121.006 119.914 -0.251 0.000 2.287 36 V HA -0.243 3.877 4.120 0.000 0.000 0.248 36 V C 2.504 178.334 176.094 -0.441 0.000 1.053 36 V CA 1.865 63.971 62.300 -0.325 0.000 1.027 36 V CB -0.546 31.037 31.823 -0.399 0.000 0.646 36 V HN 0.223 nan 8.190 nan 0.000 0.447 37 E N 0.359 120.059 120.200 -0.832 0.000 2.070 37 E HA -0.281 4.069 4.350 0.000 0.000 0.197 37 E C 2.226 178.554 176.600 -0.453 0.000 1.004 37 E CA 1.618 57.348 56.400 -1.117 0.000 0.805 37 E CB -0.275 28.615 29.700 -1.350 0.000 0.744 37 E HN 0.570 nan 8.360 nan 0.000 0.451 38 A N 0.932 123.557 122.820 -0.324 0.000 1.902 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.227 179.738 177.584 -0.120 0.000 1.181 38 A CA 1.278 53.206 52.037 -0.181 0.000 0.623 38 A CB -0.703 18.211 19.000 -0.144 0.000 0.818 38 A HN 0.334 nan 8.150 nan 0.000 0.443 39 L N -0.833 120.318 121.223 -0.120 0.000 2.079 39 L HA -0.273 4.067 4.340 0.000 0.000 0.210 39 L C 2.733 179.594 176.870 -0.015 0.000 1.081 39 L CA 1.379 56.183 54.840 -0.059 0.000 0.752 39 L CB -0.670 41.355 42.059 -0.058 0.000 0.896 39 L HN 0.513 nan 8.230 nan 0.000 0.433 40 C N -1.292 117.998 119.300 -0.017 0.000 2.453 40 C HA -0.110 4.350 4.460 0.000 0.000 0.277 40 C C 2.807 177.827 174.990 0.050 0.000 1.262 40 C CA 0.313 59.370 59.018 0.064 0.000 1.718 40 C CB -0.466 27.363 27.740 0.149 0.000 2.031 40 C HN 0.333 nan 8.230 nan 0.000 0.480 41 V N 1.424 121.337 119.914 -0.002 0.000 2.287 41 V HA -0.284 3.836 4.120 0.000 0.000 0.248 41 V C 2.528 178.631 176.094 0.015 0.000 1.053 41 V CA 2.372 64.674 62.300 0.002 0.000 1.027 41 V CB -0.698 31.102 31.823 -0.039 0.000 0.646 41 V HN 0.608 nan 8.190 nan 0.000 0.447 42 K N 0.147 120.549 120.400 0.004 0.000 2.057 42 K HA -0.152 4.168 4.320 0.000 0.000 0.207 42 K C 2.168 178.794 176.600 0.043 0.000 1.049 42 K CA 1.559 57.854 56.287 0.012 0.000 0.931 42 K CB -0.338 32.162 32.500 -0.001 0.000 0.714 42 K HN 0.413 nan 8.250 nan 0.000 0.440 43 A N 0.931 123.792 122.820 0.069 0.000 1.898 43 A HA -0.039 4.281 4.320 0.000 0.000 0.216 43 A C 2.309 180.005 177.584 0.187 0.000 1.181 43 A CA 1.693 53.806 52.037 0.127 0.000 0.620 43 A CB -0.739 18.344 19.000 0.137 0.000 0.819 43 A HN 0.485 nan 8.150 nan 0.000 0.442 44 A N -0.189 122.716 122.820 0.142 0.000 1.969 44 A HA 0.228 4.548 4.320 0.000 0.000 0.218 44 A C 2.430 180.095 177.584 0.135 0.000 1.169 44 A CA 1.770 53.901 52.037 0.157 0.000 0.635 44 A CB -0.854 18.210 19.000 0.107 0.000 0.810 44 A HN 1.013 nan 8.150 nan 0.000 0.445 45 A N -0.106 122.759 122.820 0.075 0.000 1.972 45 A HA 0.195 4.515 4.320 0.000 0.000 0.219 45 A C 2.371 179.959 177.584 0.008 0.000 1.169 45 A CA 1.738 53.797 52.037 0.037 0.000 0.635 45 A CB -0.800 18.209 19.000 0.016 0.000 0.810 45 A HN 1.035 nan 8.150 nan 0.000 0.446 46 A N -1.447 121.364 122.820 -0.015 0.000 2.070 46 A HA -0.132 4.188 4.320 0.000 0.000 0.220 46 A C 1.626 179.018 177.584 -0.321 0.000 1.159 46 A CA 1.196 53.142 52.037 -0.151 0.000 0.656 46 A CB -0.659 18.238 19.000 -0.171 0.000 0.800 46 A HN 0.673 nan 8.150 nan 0.000 0.453 47 H N -1.243 117.841 119.070 0.024 0.000 2.505 47 H HA 0.277 4.833 4.556 0.000 0.000 0.289 47 H C 1.437 176.776 175.328 0.018 0.000 1.052 47 H CA 0.341 56.403 56.048 0.023 0.000 1.156 47 H CB -0.068 29.712 29.762 0.029 0.000 1.507 47 H HN 0.581 nan 8.280 nan 0.000 0.548 48 G N 1.213 110.054 108.800 0.067 0.000 2.225 48 G HA2 -0.241 3.720 3.960 0.000 0.000 0.267 48 G HA3 -0.241 3.720 3.960 0.000 0.000 0.267 48 G C 0.608 175.543 174.900 0.058 0.000 1.024 48 G CA 0.390 45.518 45.100 0.047 0.000 0.784 48 G HN 0.696 nan 8.290 nan 0.000 0.507 49 G N -1.534 107.314 108.800 0.079 0.000 2.735 49 G HA2 0.977 4.937 3.960 0.000 0.000 0.301 49 G HA3 0.977 4.937 3.960 0.000 0.000 0.301 49 G C -0.054 174.877 174.900 0.052 0.000 1.279 49 G CA 0.506 45.645 45.100 0.065 0.000 1.019 49 G HN 1.270 nan 8.290 nan 0.000 0.497 50 T N -3.025 111.555 114.554 0.043 0.000 2.888 50 T HA 0.759 5.109 4.350 0.000 0.000 0.288 50 T C -0.419 174.315 174.700 0.057 0.000 1.063 50 T CA -0.390 61.733 62.100 0.038 0.000 1.010 50 T CB 1.402 70.279 68.868 0.016 0.000 1.214 50 T HN 1.589 nan 8.240 nan 0.000 0.533 51 V N -1.620 118.332 119.914 0.064 0.000 2.962 51 V HA 0.826 4.946 4.120 0.000 0.000 0.313 51 V C -1.745 174.412 176.094 0.106 0.000 1.099 51 V CA -0.867 61.495 62.300 0.103 0.000 0.971 51 V CB 2.045 33.950 31.823 0.137 0.000 1.028 51 V HN 1.023 nan 8.190 nan 0.000 0.430 52 D N 2.617 123.097 120.400 0.133 0.000 2.420 52 D HA 0.362 5.002 4.640 0.000 0.000 0.255 52 D C -1.455 174.888 176.300 0.070 0.000 1.185 52 D CA -0.232 53.831 54.000 0.104 0.000 0.904 52 D CB 1.075 41.982 40.800 0.178 0.000 1.102 52 D HN 0.594 nan 8.370 nan 0.000 0.534 53 F N 4.004 123.911 119.950 -0.070 0.000 2.404 53 F HA 0.509 5.036 4.527 0.000 0.000 0.354 53 F C -0.048 175.679 175.800 -0.122 0.000 1.122 53 F CA -0.406 57.549 58.000 -0.075 0.000 1.080 53 F CB 0.546 39.512 39.000 -0.057 0.000 1.131 53 F HN 0.144 nan 8.300 nan 0.000 0.471 54 R N 4.053 124.365 120.500 -0.313 0.000 2.808 54 R HA 0.445 4.785 4.340 0.000 0.000 0.272 54 R C -1.550 174.681 176.300 -0.116 0.000 0.995 54 R CA -1.209 54.745 56.100 -0.243 0.000 0.917 54 R CB 2.280 32.178 30.300 -0.671 0.000 1.217 54 R HN 0.499 nan 8.270 nan 0.000 0.471 55 Q N 1.321 121.205 119.800 0.140 0.000 2.359 55 Q HA 0.514 4.854 4.340 0.000 0.000 0.274 55 Q C -1.749 174.462 176.000 0.351 0.000 1.074 55 Q CA -0.302 55.621 55.803 0.200 0.000 0.810 55 Q CB 2.739 31.547 28.738 0.117 0.000 1.342 55 Q HN 0.631 nan 8.270 nan 0.000 0.427 56 S N 2.290 118.122 115.700 0.221 0.000 2.550 56 S HA 0.474 4.944 4.470 0.000 0.000 0.270 56 S C -0.564 174.030 174.600 -0.011 0.000 1.145 56 S CA -0.482 57.776 58.200 0.098 0.000 0.852 56 S CB 1.033 64.156 63.200 -0.127 0.000 1.119 56 S HN 0.685 nan 8.310 nan 0.000 0.465 57 N N 1.448 120.058 118.700 -0.150 0.000 2.336 57 N HA 0.115 4.855 4.740 0.000 0.000 0.189 57 N C -0.627 174.742 175.510 -0.235 0.000 1.113 57 N CA 0.338 53.234 53.050 -0.256 0.000 0.858 57 N CB -0.007 38.255 38.487 -0.375 0.000 0.970 57 N HN 0.578 nan 8.380 nan 0.000 0.471 58 H N 0.553 119.657 119.070 0.058 0.000 2.519 58 H HA 0.108 4.664 4.556 -0.000 0.000 0.316 58 H C 0.926 176.173 175.328 -0.134 0.000 1.065 58 H CA -0.221 55.815 56.048 -0.019 0.000 1.264 58 H CB 2.136 31.816 29.762 -0.137 0.000 1.413 58 H HN 0.203 nan 8.280 nan 0.000 0.465 59 E N 3.208 123.260 120.200 -0.245 0.000 2.085 59 E HA -0.144 4.206 4.350 0.000 0.000 0.194 59 E C 1.941 178.334 176.600 -0.345 0.000 0.994 59 E CA 1.307 57.355 56.400 -0.586 0.000 0.801 59 E CB -0.099 29.059 29.700 -0.903 0.000 0.743 59 E HN 0.891 nan 8.360 nan 0.000 0.453 60 G N 0.610 109.256 108.800 -0.257 0.000 2.408 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 60 G C 1.422 176.138 174.900 -0.307 0.000 1.150 60 G CA 0.824 45.781 45.100 -0.238 0.000 0.776 60 G HN 0.402 nan 8.290 nan 0.000 0.542 61 E N -0.027 119.959 120.200 -0.356 0.000 2.072 61 E HA -0.036 4.314 4.350 0.000 0.000 0.191 61 E C 2.480 178.582 176.600 -0.830 0.000 0.985 61 E CA 0.436 56.452 56.400 -0.640 0.000 0.801 61 E CB -0.191 29.081 29.700 -0.715 0.000 0.750 61 E HN 0.442 nan 8.360 nan 0.000 0.452 62 L N 0.195 121.100 121.223 -0.531 0.000 2.042 62 L HA -0.195 4.145 4.340 0.000 0.000 0.210 62 L C 2.504 179.230 176.870 -0.239 0.000 1.076 62 L CA 0.727 55.390 54.840 -0.296 0.000 0.749 62 L CB -0.401 41.583 42.059 -0.125 0.000 0.893 62 L HN 0.110 nan 8.230 nan 0.000 0.432 63 V N -0.106 119.624 119.914 -0.306 0.000 2.255 63 V HA -0.331 3.789 4.120 0.000 0.000 0.247 63 V C 2.200 177.967 176.094 -0.545 0.000 1.051 63 V CA 2.077 64.144 62.300 -0.387 0.000 1.018 63 V CB -0.541 31.077 31.823 -0.342 0.000 0.641 63 V HN 0.458 nan 8.190 nan 0.000 0.445 64 D N -1.005 119.155 120.400 -0.399 0.000 2.116 64 D HA -0.207 4.433 4.640 0.000 0.000 0.193 64 D C 1.941 178.240 176.300 -0.000 0.000 0.998 64 D CA 1.423 55.287 54.000 -0.226 0.000 0.836 64 D CB -0.300 40.411 40.800 -0.149 0.000 0.951 64 D HN 0.539 nan 8.370 nan 0.000 0.449 65 W N 1.023 122.238 121.300 -0.142 0.000 2.374 65 W HA 0.041 4.701 4.660 0.000 0.000 0.288 65 W C 2.403 178.840 176.519 -0.136 0.000 1.218 65 W CA -0.092 57.184 57.345 -0.117 0.000 1.245 65 W CB -1.073 28.323 29.460 -0.108 0.000 1.126 65 W HN 0.032 nan 8.180 nan 0.000 0.545 66 I N -0.962 119.641 120.570 0.055 0.000 2.252 66 I HA -0.309 3.861 4.170 0.000 0.000 0.245 66 I C 2.278 178.448 176.117 0.088 0.000 1.102 66 I CA 1.530 62.837 61.300 0.011 0.000 1.385 66 I CB -0.699 37.280 38.000 -0.035 0.000 1.064 66 I HN 0.025 nan 8.210 nan 0.000 0.414 67 H N -0.166 118.931 119.070 0.045 0.000 2.353 67 H HA -0.209 4.347 4.556 -0.000 0.000 0.300 67 H C 2.219 177.581 175.328 0.056 0.000 1.090 67 H CA 1.306 57.378 56.048 0.040 0.000 1.327 67 H CB 0.053 29.835 29.762 0.034 0.000 1.383 67 H HN 0.385 nan 8.280 nan 0.000 0.508 68 E N 1.128 121.441 120.200 0.189 0.000 2.058 68 E HA -0.209 4.141 4.350 0.000 0.000 0.194 68 E C 2.466 179.142 176.600 0.127 0.000 0.997 68 E CA 0.910 57.397 56.400 0.145 0.000 0.801 68 E CB -0.093 29.690 29.700 0.139 0.000 0.746 68 E HN 0.455 nan 8.360 nan 0.000 0.450 69 A N 1.757 124.577 122.820 0.000 0.000 1.940 69 A HA -0.244 4.076 4.320 0.000 0.000 0.219 69 A C 2.213 179.869 177.584 0.120 0.000 1.176 69 A CA 1.743 53.759 52.037 -0.036 0.000 0.631 69 A CB -0.727 18.167 19.000 -0.176 0.000 0.814 69 A HN 0.333 nan 8.150 nan 0.000 0.446 70 R N -0.339 120.221 120.500 0.100 0.000 2.103 70 R HA -0.146 4.194 4.340 0.000 0.000 0.242 70 R C 1.721 178.077 176.300 0.093 0.000 1.142 70 R CA 2.073 58.229 56.100 0.093 0.000 0.960 70 R CB -0.350 30.008 30.300 0.096 0.000 0.858 70 R HN 0.534 nan 8.270 nan 0.000 0.439 71 L N -0.402 120.886 121.223 0.109 0.000 2.354 71 L HA 0.067 4.407 4.340 0.000 0.000 0.212 71 L C 1.339 178.266 176.870 0.095 0.000 1.091 71 L CA 0.486 55.380 54.840 0.089 0.000 0.828 71 L CB -0.055 42.052 42.059 0.080 0.000 0.973 71 L HN 0.235 nan 8.230 nan 0.000 0.461 72 N N -2.064 116.736 118.700 0.167 0.000 2.181 72 N HA 0.097 4.837 4.740 0.000 0.000 0.207 72 N C -0.110 175.381 175.510 -0.033 0.000 1.182 72 N CA 0.111 53.216 53.050 0.091 0.000 0.893 72 N CB 0.823 39.379 38.487 0.114 0.000 1.032 72 N HN 0.290 nan 8.380 nan 0.000 0.513 73 H N -0.846 118.233 119.070 0.015 0.000 2.737 73 H HA 0.252 4.808 4.556 0.000 0.000 0.358 73 H C 1.124 176.460 175.328 0.014 0.000 1.187 73 H CA -0.933 55.121 56.048 0.011 0.000 1.221 73 H CB 1.300 31.067 29.762 0.008 0.000 1.799 73 H HN 0.050 nan 8.280 nan 0.000 0.568 74 C N -0.919 118.449 119.300 0.112 0.000 2.696 74 C HA 0.707 5.167 4.460 0.000 0.000 0.264 74 C C 0.978 176.007 174.990 0.065 0.000 1.288 74 C CA 0.419 59.477 59.018 0.067 0.000 1.717 74 C CB -1.120 26.643 27.740 0.039 0.000 1.893 74 C HN 0.897 nan 8.230 nan 0.000 0.577 75 G N -0.212 108.639 108.800 0.084 0.000 2.356 75 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 75 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 75 G C -1.979 172.950 174.900 0.049 0.000 1.423 75 G CA -0.654 44.479 45.100 0.054 0.000 0.806 75 G HN 0.249 nan 8.290 nan 0.000 0.527 76 I N 0.279 120.863 120.570 0.023 0.000 2.534 76 I HA 0.431 4.601 4.170 0.000 0.000 0.288 76 I C -0.557 175.558 176.117 -0.003 0.000 1.077 76 I CA -1.065 60.235 61.300 0.001 0.000 1.051 76 I CB 2.424 40.418 38.000 -0.010 0.000 1.234 76 I HN 0.245 nan 8.210 nan 0.000 0.425 77 V N 7.219 127.131 119.914 -0.005 0.000 2.347 77 V HA 0.482 4.602 4.120 0.000 0.000 0.280 77 V C -0.262 175.802 176.094 -0.051 0.000 1.021 77 V CA -0.506 61.783 62.300 -0.018 0.000 0.847 77 V CB 1.833 33.674 31.823 0.030 0.000 0.990 77 V HN 0.527 nan 8.190 nan 0.000 0.444 78 I N 4.619 125.133 120.570 -0.093 0.000 2.499 78 I HA 0.537 4.707 4.170 0.000 0.000 0.288 78 I C -0.819 175.191 176.117 -0.179 0.000 1.048 78 I CA -0.480 60.762 61.300 -0.098 0.000 1.062 78 I CB 1.901 39.866 38.000 -0.058 0.000 1.238 78 I HN 0.591 nan 8.210 nan 0.000 0.426 79 N N 9.258 127.869 118.700 -0.149 0.000 2.609 79 N HA 0.432 5.172 4.740 0.000 0.000 0.234 79 N C -2.230 173.235 175.510 -0.075 0.000 1.001 79 N CA -2.500 50.435 53.050 -0.192 0.000 0.926 79 N CB 1.449 39.867 38.487 -0.114 0.000 1.130 79 N HN 0.333 nan 8.380 nan 0.000 0.510 80 P HA 0.083 nan 4.420 nan 0.000 0.237 80 P C 0.522 177.828 177.300 0.011 0.000 1.178 80 P CA 0.592 63.701 63.100 0.015 0.000 0.766 80 P CB 0.158 31.878 31.700 0.035 0.000 0.876 81 A N 0.682 123.509 122.820 0.012 0.000 5.584 81 A HA -0.289 4.031 4.320 0.000 0.000 0.303 81 A C 2.006 179.570 177.584 -0.034 0.000 1.923 81 A CA 1.799 53.842 52.037 0.011 0.000 0.717 81 A CB -2.179 16.786 19.000 -0.058 0.000 1.281 81 A HN 0.307 nan 8.150 nan 0.000 0.379 82 A N -2.385 120.377 122.820 -0.096 0.000 2.024 82 A HA 0.041 4.361 4.320 0.000 0.000 0.220 82 A C 1.818 179.392 177.584 -0.017 0.000 1.164 82 A CA 2.282 54.305 52.037 -0.022 0.000 0.643 82 A CB -0.836 18.090 19.000 -0.123 0.000 0.806 82 A HN 1.016 nan 8.150 nan 0.000 0.451 83 Y N 0.499 120.799 120.300 0.001 0.000 2.497 83 Y HA -0.164 4.386 4.550 0.000 0.000 0.292 83 Y C 2.792 178.673 175.900 -0.031 0.000 1.137 83 Y CA 0.412 58.509 58.100 -0.005 0.000 1.285 83 Y CB -0.213 38.234 38.460 -0.022 0.000 0.991 83 Y HN 0.305 nan 8.280 nan 0.000 0.556 84 S N -0.609 115.063 115.700 -0.047 0.000 2.374 84 S HA -0.224 4.246 4.470 0.000 0.000 0.227 84 S C 1.343 175.868 174.600 -0.124 0.000 1.037 84 S CA 1.582 59.681 58.200 -0.168 0.000 1.024 84 S CB -0.365 62.594 63.200 -0.402 0.000 0.861 84 S HN 0.588 nan 8.310 nan 0.000 0.456 85 H N 0.321 119.529 119.070 0.229 0.000 2.544 85 H HA 0.168 4.724 4.556 -0.000 0.000 0.269 85 H C 2.184 177.747 175.328 0.393 0.000 0.970 85 H CA 1.571 57.766 56.048 0.244 0.000 1.219 85 H CB -0.233 29.665 29.762 0.227 0.000 1.421 85 H HN 0.633 nan 8.280 nan 0.000 0.555 86 T N -3.565 111.252 114.554 0.438 0.000 2.958 86 T HA 0.121 4.471 4.350 0.000 0.000 0.256 86 T C 0.983 175.799 174.700 0.192 0.000 0.983 86 T CA -0.208 62.115 62.100 0.372 0.000 0.924 86 T CB 0.069 69.100 68.868 0.270 0.000 1.136 86 T HN 0.014 nan 8.240 nan 0.000 0.506 87 S N 1.504 117.291 115.700 0.145 0.000 2.464 87 S HA 0.439 4.909 4.470 0.000 0.000 0.313 87 S C 1.139 175.587 174.600 -0.254 0.000 1.078 87 S CA -0.597 57.555 58.200 -0.080 0.000 1.096 87 S CB 0.334 63.489 63.200 -0.075 0.000 1.032 87 S HN 0.255 nan 8.310 nan 0.000 0.498 88 V N 5.326 124.961 119.914 -0.466 0.000 2.548 88 V HA -0.104 4.016 4.120 0.000 0.000 0.249 88 V C 2.639 178.607 176.094 -0.210 0.000 1.055 88 V CA 1.976 64.004 62.300 -0.454 0.000 1.065 88 V CB -1.059 30.497 31.823 -0.446 0.000 0.681 88 V HN 0.888 nan 8.190 nan 0.000 0.462 89 A N 0.192 122.902 122.820 -0.183 0.000 1.908 89 A HA -0.193 4.127 4.320 0.000 0.000 0.218 89 A C 2.178 179.695 177.584 -0.113 0.000 1.181 89 A CA 1.947 53.902 52.037 -0.137 0.000 0.627 89 A CB -0.494 18.412 19.000 -0.157 0.000 0.818 89 A HN 0.508 nan 8.150 nan 0.000 0.445 90 I N -0.884 119.614 120.570 -0.119 0.000 2.252 90 I HA -0.203 3.967 4.170 0.000 0.000 0.245 90 I C 2.425 178.523 176.117 -0.031 0.000 1.102 90 I CA 1.144 62.397 61.300 -0.079 0.000 1.385 90 I CB -0.275 37.687 38.000 -0.063 0.000 1.064 90 I HN 0.433 nan 8.210 nan 0.000 0.414 91 L N 0.940 122.153 121.223 -0.016 0.000 2.012 91 L HA -0.261 4.079 4.340 0.000 0.000 0.210 91 L C 1.890 178.769 176.870 0.014 0.000 1.073 91 L CA 2.099 56.952 54.840 0.022 0.000 0.748 91 L CB -0.854 41.240 42.059 0.059 0.000 0.891 91 L HN 0.169 nan 8.230 nan 0.000 0.431 92 D N -0.197 120.198 120.400 -0.007 0.000 2.219 92 D HA -0.092 4.548 4.640 0.000 0.000 0.205 92 D C 2.185 178.511 176.300 0.043 0.000 0.970 92 D CA 1.310 55.317 54.000 0.012 0.000 0.851 92 D CB -0.101 40.696 40.800 -0.005 0.000 0.943 92 D HN 0.548 nan 8.370 nan 0.000 0.488 93 A N 0.546 123.390 122.820 0.041 0.000 1.873 93 A HA -0.100 4.220 4.320 0.000 0.000 0.215 93 A C 2.342 179.976 177.584 0.083 0.000 1.186 93 A CA 0.790 52.880 52.037 0.090 0.000 0.616 93 A CB -0.725 18.249 19.000 -0.042 0.000 0.823 93 A HN 0.205 nan 8.150 nan 0.000 0.442 94 L N -0.125 121.123 121.223 0.041 0.000 2.083 94 L HA -0.206 4.134 4.340 0.000 0.000 0.209 94 L C 2.148 179.045 176.870 0.045 0.000 1.083 94 L CA 1.148 56.013 54.840 0.040 0.000 0.752 94 L CB -0.697 41.379 42.059 0.028 0.000 0.899 94 L HN 0.353 nan 8.230 nan 0.000 0.433 95 N N -0.277 118.449 118.700 0.043 0.000 2.289 95 N HA -0.156 4.584 4.740 0.000 0.000 0.184 95 N C 1.920 177.453 175.510 0.037 0.000 1.016 95 N CA 1.873 54.946 53.050 0.038 0.000 0.872 95 N CB -0.450 38.057 38.487 0.034 0.000 0.973 95 N HN 0.465 nan 8.380 nan 0.000 0.433 96 T N -2.649 111.934 114.554 0.048 0.000 3.072 96 T HA -0.021 4.329 4.350 0.000 0.000 0.266 96 T C 1.302 176.025 174.700 0.039 0.000 1.127 96 T CA 0.300 62.422 62.100 0.036 0.000 1.107 96 T CB -0.690 68.196 68.868 0.029 0.000 0.910 96 T HN 0.106 nan 8.240 nan 0.000 0.513 97 C N 3.597 122.926 119.300 0.048 0.000 3.089 97 C HA 0.257 4.717 4.460 0.000 0.000 0.548 97 C C 0.338 175.348 174.990 0.033 0.000 1.205 97 C CA -1.647 57.398 59.018 0.045 0.000 1.398 97 C CB -2.204 25.566 27.740 0.049 0.000 1.764 97 C HN 0.493 nan 8.230 nan 0.000 0.638 98 D N 1.241 121.657 120.400 0.026 0.000 2.520 98 D HA 0.204 4.844 4.640 0.000 0.000 0.243 98 D C 1.342 177.655 176.300 0.021 0.000 1.160 98 D CA 1.774 55.787 54.000 0.021 0.000 0.877 98 D CB 0.575 41.384 40.800 0.016 0.000 1.150 98 D HN 0.744 nan 8.370 nan 0.000 0.494 99 G N 1.924 110.736 108.800 0.020 0.000 2.212 99 G HA2 -0.311 3.649 3.960 0.000 0.000 0.266 99 G HA3 -0.311 3.649 3.960 0.000 0.000 0.266 99 G C 0.286 175.199 174.900 0.021 0.000 0.978 99 G CA 0.122 45.234 45.100 0.019 0.000 0.632 99 G HN 0.487 nan 8.290 nan 0.000 0.537 100 L N 2.682 123.921 121.223 0.026 0.000 2.331 100 L HA 0.618 4.958 4.340 0.000 0.000 0.278 100 L C -1.761 175.124 176.870 0.024 0.000 1.106 100 L CA -2.121 52.737 54.840 0.029 0.000 0.824 100 L CB 0.542 42.624 42.059 0.038 0.000 1.142 100 L HN -0.068 nan 8.230 nan 0.000 0.443 101 P HA 0.150 nan 4.420 nan 0.000 0.267 101 P C -1.319 175.991 177.300 0.015 0.000 1.205 101 P CA -0.010 63.099 63.100 0.015 0.000 0.765 101 P CB 0.800 32.507 31.700 0.011 0.000 0.828 102 V N 4.603 124.524 119.914 0.011 0.000 2.577 102 V HA 0.360 4.480 4.120 0.000 0.000 0.303 102 V C -0.141 175.952 176.094 -0.002 0.000 1.042 102 V CA -0.649 61.654 62.300 0.005 0.000 0.872 102 V CB 2.431 34.258 31.823 0.008 0.000 0.998 102 V HN 0.209 nan 8.190 nan 0.000 0.423 103 V N 3.772 123.678 119.914 -0.013 0.000 2.531 103 V HA 0.460 4.580 4.120 0.000 0.000 0.301 103 V C -0.147 175.910 176.094 -0.063 0.000 1.034 103 V CA -0.627 61.659 62.300 -0.023 0.000 0.865 103 V CB 1.933 33.749 31.823 -0.012 0.000 0.995 103 V HN 0.965 nan 8.190 nan 0.000 0.424 104 E N 3.708 123.863 120.200 -0.074 0.000 2.197 104 E HA 0.623 4.973 4.350 0.000 0.000 0.281 104 E C -1.588 174.871 176.600 -0.234 0.000 0.995 104 E CA -0.387 55.924 56.400 -0.149 0.000 0.808 104 E CB 1.811 31.456 29.700 -0.091 0.000 1.093 104 E HN 0.478 nan 8.360 nan 0.000 0.394 105 V N 5.313 124.977 119.914 -0.416 0.000 2.588 105 V HA 0.305 4.425 4.120 0.000 0.000 0.304 105 V C -0.780 174.903 176.094 -0.685 0.000 1.042 105 V CA -0.829 61.181 62.300 -0.483 0.000 0.877 105 V CB 1.747 33.182 31.823 -0.647 0.000 0.996 105 V HN 0.700 nan 8.190 nan 0.000 0.425 106 H N 4.826 123.839 119.070 -0.096 0.000 2.589 106 H HA 0.475 5.031 4.556 0.000 0.000 0.335 106 H C 0.761 176.098 175.328 0.015 0.000 1.019 106 H CA -0.501 55.535 56.048 -0.019 0.000 1.213 106 H CB 2.375 32.139 29.762 0.003 0.000 1.472 106 H HN 0.507 nan 8.280 nan 0.000 0.508 107 I N 1.440 122.122 120.570 0.188 0.000 2.179 107 I HA -0.219 3.951 4.170 0.000 0.000 0.242 107 I C 1.392 177.577 176.117 0.114 0.000 1.088 107 I CA 1.107 62.524 61.300 0.195 0.000 1.357 107 I CB 0.030 38.243 38.000 0.355 0.000 1.051 107 I HN 0.420 nan 8.210 nan 0.000 0.409 108 S N 1.012 116.764 115.700 0.086 0.000 2.632 108 S HA 0.119 4.589 4.470 0.000 0.000 0.267 108 S C 0.169 174.765 174.600 -0.006 0.000 1.276 108 S CA -0.739 57.430 58.200 -0.053 0.000 0.998 108 S CB 1.070 64.148 63.200 -0.202 0.000 0.953 108 S HN 0.243 nan 8.310 nan 0.000 0.547 109 N N 1.497 120.172 118.700 -0.042 0.000 2.555 109 N HA 0.111 4.851 4.740 0.000 0.000 0.244 109 N C 1.142 176.580 175.510 -0.120 0.000 1.114 109 N CA -0.808 52.225 53.050 -0.028 0.000 0.963 109 N CB -0.496 37.998 38.487 0.012 0.000 1.276 109 N HN 0.777 nan 8.380 nan 0.000 0.510 110 I N 0.247 120.670 120.570 -0.245 0.000 2.399 110 I HA -0.230 3.940 4.170 0.000 0.000 0.254 110 I C 0.976 176.881 176.117 -0.353 0.000 1.146 110 I CA 1.217 62.313 61.300 -0.340 0.000 1.412 110 I CB -0.353 37.369 38.000 -0.463 0.000 1.076 110 I HN 0.358 nan 8.210 nan 0.000 0.432 111 H N 1.405 120.399 119.070 -0.127 0.000 2.546 111 H HA 0.010 4.566 4.556 -0.000 0.000 0.277 111 H C 1.434 176.612 175.328 -0.250 0.000 1.004 111 H CA 1.025 56.900 56.048 -0.288 0.000 1.231 111 H CB -0.150 29.467 29.762 -0.240 0.000 1.382 111 H HN 0.664 nan 8.280 nan 0.000 0.580 112 Q N 0.295 120.069 119.800 -0.043 0.000 2.319 112 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 112 Q C 0.768 176.764 176.000 -0.008 0.000 0.896 112 Q CA -0.038 55.751 55.803 -0.023 0.000 0.942 112 Q CB 0.919 29.640 28.738 -0.029 0.000 1.083 112 Q HN 0.353 nan 8.270 nan 0.000 0.510 113 R N 0.418 120.913 120.500 -0.009 0.000 2.748 113 R HA 0.255 4.595 4.340 0.000 0.000 0.220 113 R C -0.258 175.953 176.300 -0.149 0.000 1.404 113 R CA -0.839 55.205 56.100 -0.093 0.000 1.039 113 R CB 0.398 30.599 30.300 -0.166 0.000 1.904 113 R HN -0.027 nan 8.270 nan 0.000 0.529 114 E N 1.520 121.476 120.200 -0.407 0.000 2.437 114 E HA -0.018 4.332 4.350 0.000 0.000 0.263 114 E C -1.879 174.198 176.600 -0.872 0.000 1.030 114 E CA -0.910 55.128 56.400 -0.603 0.000 0.934 114 E CB 0.063 29.209 29.700 -0.925 0.000 0.943 114 E HN 0.253 nan 8.360 nan 0.000 0.444 115 P HA -0.179 nan 4.420 nan 0.000 0.218 115 P C 0.779 177.666 177.300 -0.688 0.000 1.148 115 P CA 1.068 63.520 63.100 -1.080 0.000 0.822 115 P CB -0.063 31.371 31.700 -0.443 0.000 0.784 116 F N -0.694 119.037 119.950 -0.365 0.000 2.408 116 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 116 F C 1.646 177.191 175.800 -0.424 0.000 1.090 116 F CA 0.708 58.548 58.000 -0.267 0.000 1.427 116 F CB -1.295 37.601 39.000 -0.174 0.000 1.070 116 F HN -0.207 nan 8.300 nan 0.000 0.549 117 R N -0.380 119.643 120.500 -0.796 0.000 2.297 117 R HA 0.086 4.426 4.340 0.000 0.000 0.197 117 R C 1.509 177.596 176.300 -0.354 0.000 0.943 117 R CA 0.575 56.116 56.100 -0.930 0.000 1.038 117 R CB -0.611 29.260 30.300 -0.714 0.000 0.957 117 R HN 0.536 nan 8.270 nan 0.000 0.484 118 H N -1.033 117.878 119.070 -0.264 0.000 2.462 118 H HA -0.029 4.527 4.556 0.000 0.000 0.292 118 H C 0.669 176.010 175.328 0.022 0.000 1.049 118 H CA 0.338 56.323 56.048 -0.106 0.000 1.334 118 H CB 0.218 29.969 29.762 -0.017 0.000 1.404 118 H HN 0.123 nan 8.280 nan 0.000 0.544 119 H N 0.641 119.766 119.070 0.092 0.000 2.458 119 H HA 0.300 4.856 4.556 0.000 0.000 0.330 119 H C -0.939 174.470 175.328 0.134 0.000 1.111 119 H CA -0.305 55.779 56.048 0.060 0.000 1.245 119 H CB 1.801 31.538 29.762 -0.041 0.000 1.456 119 H HN 0.060 nan 8.280 nan 0.000 0.488 120 S N 4.314 119.624 115.700 -0.650 0.000 2.594 120 S HA 0.193 4.663 4.470 0.000 0.000 0.296 120 S C 0.123 174.328 174.600 -0.658 0.000 1.124 120 S CA -0.656 57.271 58.200 -0.456 0.000 1.011 120 S CB 0.667 63.787 63.200 -0.134 0.000 1.016 120 S HN 0.637 nan 8.310 nan 0.000 0.485 121 Y N 3.156 123.284 120.300 -0.287 0.000 2.224 121 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 121 Y C 2.392 178.268 175.900 -0.039 0.000 1.146 121 Y CA 1.360 59.423 58.100 -0.062 0.000 1.182 121 Y CB -0.141 38.362 38.460 0.072 0.000 0.983 121 Y HN 0.590 nan 8.280 nan 0.000 0.524 122 V N -1.044 118.933 119.914 0.105 0.000 2.490 122 V HA -0.293 3.827 4.120 0.000 0.000 0.250 122 V C 2.099 178.220 176.094 0.044 0.000 1.061 122 V CA 2.078 64.419 62.300 0.068 0.000 1.064 122 V CB -0.712 31.138 31.823 0.045 0.000 0.670 122 V HN 0.352 nan 8.190 nan 0.000 0.461 123 S N -0.570 115.142 115.700 0.020 0.000 2.442 123 S HA -0.249 4.221 4.470 0.000 0.000 0.236 123 S C 1.893 176.513 174.600 0.033 0.000 1.007 123 S CA 1.181 59.395 58.200 0.024 0.000 0.965 123 S CB -0.299 62.909 63.200 0.013 0.000 0.773 123 S HN 0.693 nan 8.310 nan 0.000 0.504 124 Q N 0.068 119.897 119.800 0.047 0.000 2.291 124 Q HA -0.041 4.299 4.340 0.000 0.000 0.205 124 Q C 2.247 178.282 176.000 0.058 0.000 0.970 124 Q CA 0.995 56.839 55.803 0.068 0.000 0.876 124 Q CB -0.004 28.801 28.738 0.113 0.000 0.935 124 Q HN 0.250 nan 8.270 nan 0.000 0.455 125 R N 0.307 120.839 120.500 0.053 0.000 2.257 125 R HA 0.237 4.577 4.340 0.000 0.000 0.195 125 R C -0.105 176.213 176.300 0.031 0.000 0.921 125 R CA 0.646 56.771 56.100 0.042 0.000 1.069 125 R CB -0.097 30.229 30.300 0.044 0.000 1.115 125 R HN 0.058 nan 8.270 nan 0.000 0.571 126 A N 1.565 124.401 122.820 0.027 0.000 2.561 126 A HA 0.024 4.344 4.320 0.000 0.000 0.234 126 A C 0.251 177.845 177.584 0.017 0.000 1.055 126 A CA 0.464 52.512 52.037 0.017 0.000 0.756 126 A CB 0.080 19.086 19.000 0.010 0.000 0.986 126 A HN 0.494 nan 8.150 nan 0.000 0.505 127 D N 1.720 122.128 120.400 0.013 0.000 2.097 127 D HA 0.007 4.647 4.640 0.000 0.000 0.197 127 D C 1.022 177.328 176.300 0.011 0.000 0.984 127 D CA 1.970 55.976 54.000 0.011 0.000 0.826 127 D CB 0.063 40.869 40.800 0.009 0.000 0.973 127 D HN 0.682 nan 8.370 nan 0.000 0.460 128 G N -0.353 108.453 108.800 0.009 0.000 2.563 128 G HA2 0.512 4.473 3.960 0.000 0.000 0.302 128 G HA3 0.512 4.473 3.960 0.000 0.000 0.302 128 G C -1.312 173.597 174.900 0.016 0.000 1.301 128 G CA -0.357 44.750 45.100 0.012 0.000 0.965 128 G HN -0.033 nan 8.290 nan 0.000 0.480 129 V N 0.957 120.890 119.914 0.031 0.000 2.569 129 V HA 0.473 4.593 4.120 0.000 0.000 0.301 129 V C -0.512 175.625 176.094 0.072 0.000 1.044 129 V CA -0.703 61.626 62.300 0.050 0.000 0.874 129 V CB 1.687 33.562 31.823 0.087 0.000 1.002 129 V HN 0.594 nan 8.190 nan 0.000 0.424 130 V N 3.946 123.897 119.914 0.062 0.000 2.384 130 V HA 0.878 4.998 4.120 0.000 0.000 0.287 130 V C 0.282 176.447 176.094 0.118 0.000 1.020 130 V CA -0.293 62.067 62.300 0.100 0.000 0.850 130 V CB 1.596 33.491 31.823 0.120 0.000 0.987 130 V HN 1.020 nan 8.190 nan 0.000 0.436 131 A N 3.270 126.186 122.820 0.161 0.000 2.386 131 A HA 0.787 5.107 4.320 0.000 0.000 0.311 131 A C 0.836 178.500 177.584 0.134 0.000 1.068 131 A CA -0.015 52.128 52.037 0.177 0.000 0.743 131 A CB 1.504 20.621 19.000 0.196 0.000 1.258 131 A HN 1.985 nan 8.150 nan 0.000 0.429 132 G N -0.085 108.779 108.800 0.106 0.000 2.153 132 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 132 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 132 G C 0.602 175.549 174.900 0.078 0.000 0.994 132 G CA 0.490 45.633 45.100 0.072 0.000 0.698 132 G HN 1.219 nan 8.290 nan 0.000 0.521 133 C N 1.073 120.428 119.300 0.092 0.000 2.589 133 C HA 0.621 5.081 4.460 0.000 0.000 0.307 133 C C 2.007 177.012 174.990 0.026 0.000 1.328 133 C CA 0.249 59.322 59.018 0.092 0.000 1.742 133 C CB -1.422 26.429 27.740 0.186 0.000 2.037 133 C HN 1.908 nan 8.230 nan 0.000 0.592 134 G N 1.407 110.235 108.800 0.045 0.000 2.601 134 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 134 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 134 G C 0.789 175.744 174.900 0.090 0.000 1.289 134 G CA 0.500 45.636 45.100 0.059 0.000 0.920 134 G HN 1.008 nan 8.290 nan 0.000 0.571 135 V N -1.910 118.074 119.914 0.115 0.000 2.913 135 V HA -0.020 4.100 4.120 0.000 0.000 0.260 135 V C 2.434 178.594 176.094 0.111 0.000 1.098 135 V CA 2.880 65.299 62.300 0.199 0.000 1.121 135 V CB -0.510 31.369 31.823 0.094 0.000 0.714 135 V HN 0.851 nan 8.190 nan 0.000 0.487 136 Q N 1.283 121.037 119.800 -0.077 0.000 2.291 136 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 136 Q C 2.148 177.784 176.000 -0.607 0.000 0.976 136 Q CA 1.709 57.317 55.803 -0.325 0.000 0.875 136 Q CB -0.559 27.951 28.738 -0.381 0.000 0.927 136 Q HN 0.742 nan 8.270 nan 0.000 0.450 137 G N -0.559 108.040 108.800 -0.335 0.000 2.448 137 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 137 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 137 G C 0.742 175.557 174.900 -0.143 0.000 1.127 137 G CA 0.641 45.592 45.100 -0.249 0.000 0.766 137 G HN 0.407 nan 8.290 nan 0.000 0.552 138 Y N 0.243 120.484 120.300 -0.099 0.000 2.293 138 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 138 Y C 2.931 178.826 175.900 -0.008 0.000 1.137 138 Y CA 0.646 58.737 58.100 -0.016 0.000 1.202 138 Y CB -0.186 38.293 38.460 0.032 0.000 0.990 138 Y HN 0.060 nan 8.280 nan 0.000 0.537 139 V N -0.428 119.529 119.914 0.072 0.000 2.343 139 V HA -0.310 3.810 4.120 0.000 0.000 0.247 139 V C 2.039 178.237 176.094 0.174 0.000 1.051 139 V CA 1.778 64.117 62.300 0.064 0.000 1.036 139 V CB -0.832 30.978 31.823 -0.021 0.000 0.654 139 V HN 0.401 nan 8.190 nan 0.000 0.451 140 F N 0.841 120.834 119.950 0.071 0.000 2.134 140 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 140 F C 2.532 178.343 175.800 0.017 0.000 1.097 140 F CA 0.835 58.858 58.000 0.038 0.000 1.264 140 F CB -0.892 38.123 39.000 0.024 0.000 1.001 140 F HN 0.297 nan 8.300 nan 0.000 0.479 141 G N 0.526 109.440 108.800 0.190 0.000 2.491 141 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 141 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 141 G C 1.695 176.642 174.900 0.079 0.000 1.180 141 G CA 1.245 46.399 45.100 0.089 0.000 0.774 141 G HN 0.203 nan 8.290 nan 0.000 0.562 142 V N 0.947 120.922 119.914 0.103 0.000 2.287 142 V HA -0.231 3.889 4.120 0.000 0.000 0.248 142 V C 2.737 178.837 176.094 0.010 0.000 1.053 142 V CA 2.455 64.799 62.300 0.074 0.000 1.027 142 V CB -0.632 31.257 31.823 0.109 0.000 0.646 142 V HN 0.519 nan 8.190 nan 0.000 0.447 143 E N -0.336 119.894 120.200 0.049 0.000 2.118 143 E HA -0.292 4.058 4.350 0.000 0.000 0.195 143 E C 2.390 178.951 176.600 -0.065 0.000 0.992 143 E CA 1.391 57.776 56.400 -0.025 0.000 0.804 143 E CB -0.199 29.565 29.700 0.107 0.000 0.741 143 E HN 0.328 nan 8.360 nan 0.000 0.458 144 R N 0.975 121.473 120.500 -0.004 0.000 2.075 144 R HA -0.090 4.250 4.340 0.000 0.000 0.232 144 R C 2.039 178.321 176.300 -0.030 0.000 1.126 144 R CA 1.025 57.117 56.100 -0.013 0.000 0.963 144 R CB -0.346 29.960 30.300 0.010 0.000 0.858 144 R HN 0.105 nan 8.270 nan 0.000 0.435 145 I N 0.748 121.303 120.570 -0.026 0.000 2.226 145 I HA -0.164 4.006 4.170 0.000 0.000 0.245 145 I C 2.188 178.269 176.117 -0.061 0.000 1.100 145 I CA 1.599 62.884 61.300 -0.025 0.000 1.374 145 I CB -1.554 36.444 38.000 -0.004 0.000 1.057 145 I HN 0.262 nan 8.210 nan 0.000 0.413 146 A N 0.822 123.559 122.820 -0.138 0.000 1.902 146 A HA -0.118 4.202 4.320 0.000 0.000 0.217 146 A C 2.557 180.059 177.584 -0.136 0.000 1.181 146 A CA 2.015 53.920 52.037 -0.220 0.000 0.623 146 A CB -0.756 17.863 19.000 -0.635 0.000 0.818 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 A N -0.511 122.241 122.820 -0.114 0.000 1.930 147 A HA 0.045 4.365 4.320 0.000 0.000 0.217 147 A C 2.146 179.714 177.584 -0.027 0.000 1.175 147 A CA 1.376 53.382 52.037 -0.052 0.000 0.627 147 A CB -0.483 18.496 19.000 -0.036 0.000 0.815 147 A HN 0.465 nan 8.150 nan 0.000 0.443 148 L N -1.042 120.165 121.223 -0.026 0.000 2.109 148 L HA -0.087 4.253 4.340 0.000 0.000 0.207 148 L C 2.971 179.838 176.870 -0.006 0.000 1.086 148 L CA 0.876 55.709 54.840 -0.011 0.000 0.760 148 L CB -0.417 41.638 42.059 -0.007 0.000 0.910 148 L HN 0.414 nan 8.230 nan 0.000 0.437 149 A N 0.161 122.976 122.820 -0.009 0.000 2.066 149 A HA 0.088 4.408 4.320 0.000 0.000 0.218 149 A C 1.504 179.090 177.584 0.003 0.000 1.157 149 A CA 0.961 52.998 52.037 0.000 0.000 0.670 149 A CB -0.888 18.112 19.000 0.001 0.000 0.804 149 A HN 0.366 nan 8.150 nan 0.000 0.453 150 G N 0.000 108.800 108.800 -0.000 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.105 45.100 0.008 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925