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 1wld_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRAEVRNIPF KLGMYLTVGG VVNSNATRFS INVGESTDSI AMHMDHRFSY DATA SEQUENCE GADQNVLVLN SLVHNVGWQQ EERSKKFPFT KGDHFQITIT FDTHTFYIQL DATA SEQUENCE SNGETVEFPN RNKDAAFNLI YLAGDARLTF VRLE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.307 176.300 0.012 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.007 0.000 0.688 3 R N 0.302 120.811 120.500 0.015 0.000 2.784 3 R HA 0.629 4.972 4.340 0.005 0.000 0.266 3 R C -0.235 176.094 176.300 0.048 0.000 1.044 3 R CA -0.410 55.722 56.100 0.054 0.000 1.151 3 R CB 0.295 30.636 30.300 0.067 0.000 1.037 3 R HN 0.253 nan 8.270 nan 0.000 0.478 4 A N 1.885 124.755 122.820 0.083 0.000 2.290 4 A HA 0.338 4.661 4.320 0.005 0.000 0.310 4 A C -0.413 177.233 177.584 0.103 0.000 1.202 4 A CA -0.666 51.410 52.037 0.065 0.000 0.837 4 A CB 0.440 19.467 19.000 0.045 0.000 1.139 4 A HN 0.883 nan 8.150 nan 0.000 0.509 5 E N 0.809 121.053 120.200 0.073 0.000 2.390 5 E HA 0.601 4.954 4.350 0.005 0.000 0.277 5 E C -1.852 174.790 176.600 0.070 0.000 0.939 5 E CA -0.920 55.540 56.400 0.101 0.000 0.769 5 E CB 1.845 31.591 29.700 0.077 0.000 1.251 5 E HN 0.239 nan 8.360 nan 0.000 0.450 6 V N 1.774 121.738 119.914 0.083 0.000 2.378 6 V HA 0.508 4.631 4.120 0.005 0.000 0.288 6 V C -0.266 175.881 176.094 0.088 0.000 1.016 6 V CA -0.633 61.709 62.300 0.070 0.000 0.840 6 V CB 1.189 33.045 31.823 0.055 0.000 0.994 6 V HN 0.646 nan 8.190 nan 0.000 0.431 7 R N 3.720 124.264 120.500 0.073 0.000 2.534 7 R HA 0.471 4.814 4.340 0.005 0.000 0.301 7 R C 0.363 176.707 176.300 0.073 0.000 0.961 7 R CA -0.322 55.823 56.100 0.075 0.000 0.871 7 R CB 0.828 31.156 30.300 0.047 0.000 1.170 7 R HN 0.865 nan 8.270 nan 0.000 0.446 8 N N 2.356 121.108 118.700 0.087 0.000 2.776 8 N HA -0.189 4.554 4.740 0.005 0.000 0.250 8 N C -1.044 174.516 175.510 0.083 0.000 1.112 8 N CA 0.668 53.765 53.050 0.078 0.000 0.733 8 N CB -0.805 37.714 38.487 0.053 0.000 1.097 8 N HN 0.487 nan 8.380 nan 0.000 0.558 9 I N 0.661 121.294 120.570 0.104 0.000 2.371 9 I HA 0.301 4.474 4.170 0.005 0.000 0.282 9 I C -2.294 173.922 176.117 0.164 0.000 1.031 9 I CA -1.773 59.594 61.300 0.112 0.000 1.180 9 I CB 1.027 39.085 38.000 0.097 0.000 1.336 9 I HN -0.274 nan 8.210 nan 0.000 0.467 10 P HA -0.066 nan 4.420 nan 0.000 0.263 10 P C -0.557 176.939 177.300 0.327 0.000 1.195 10 P CA 0.026 63.250 63.100 0.207 0.000 0.762 10 P CB 0.167 31.947 31.700 0.133 0.000 0.799 11 F N 5.418 125.512 119.950 0.241 0.000 2.368 11 F HA 0.297 4.827 4.527 0.004 0.000 0.362 11 F C 0.223 176.282 175.800 0.433 0.000 1.137 11 F CA -1.057 57.150 58.000 0.344 0.000 1.161 11 F CB -0.137 39.130 39.000 0.445 0.000 1.265 11 F HN 0.117 nan 8.300 nan 0.000 0.530 12 K N 5.250 125.842 120.400 0.320 0.000 2.123 12 K HA 0.344 4.667 4.320 0.005 0.000 0.248 12 K C -0.659 175.743 176.600 -0.329 0.000 0.969 12 K CA -1.315 55.010 56.287 0.064 0.000 0.882 12 K CB 1.508 34.030 32.500 0.037 0.000 1.080 12 K HN 0.398 nan 8.250 nan 0.000 0.441 13 L N 2.291 123.221 121.223 -0.489 0.000 2.667 13 L HA -0.140 4.203 4.340 0.005 0.000 0.278 13 L C 1.147 177.713 176.870 -0.508 0.000 1.217 13 L CA 2.280 56.635 54.840 -0.807 0.000 0.935 13 L CB -0.711 41.125 42.059 -0.373 0.000 1.193 13 L HN 1.099 nan 8.230 nan 0.000 0.493 14 G N 3.725 112.185 108.800 -0.568 0.000 2.254 14 G HA2 -0.262 3.701 3.960 0.005 0.000 0.225 14 G HA3 -0.262 3.701 3.960 0.005 0.000 0.225 14 G C 0.522 175.287 174.900 -0.225 0.000 1.003 14 G CA 0.192 45.108 45.100 -0.306 0.000 0.622 14 G HN 0.494 nan 8.290 nan 0.000 0.507 15 M N 0.215 119.725 119.600 -0.150 0.000 2.198 15 M HA 0.565 5.048 4.480 0.005 0.000 0.315 15 M C -0.062 176.287 176.300 0.082 0.000 1.134 15 M CA -0.052 55.315 55.300 0.113 0.000 1.171 15 M CB 0.485 33.272 32.600 0.311 0.000 1.413 15 M HN 0.142 nan 8.290 nan 0.000 0.467 16 Y N 1.094 121.553 120.300 0.265 0.000 2.409 16 Y HA 0.554 5.107 4.550 0.004 0.000 0.339 16 Y C -0.666 175.297 175.900 0.106 0.000 1.033 16 Y CA -0.953 57.297 58.100 0.250 0.000 1.094 16 Y CB 1.388 39.940 38.460 0.154 0.000 1.210 16 Y HN 0.417 nan 8.280 nan 0.000 0.456 17 L N 2.952 124.250 121.223 0.125 0.000 2.305 17 L HA 0.686 5.029 4.340 0.005 0.000 0.284 17 L C -0.710 176.197 176.870 0.062 0.000 1.013 17 L CA -0.024 54.740 54.840 -0.126 0.000 0.819 17 L CB 1.358 43.062 42.059 -0.592 0.000 1.227 17 L HN 0.613 nan 8.230 nan 0.000 0.417 18 T N 5.212 119.805 114.554 0.065 0.000 2.809 18 T HA 0.632 4.985 4.350 0.005 0.000 0.284 18 T C -0.773 173.884 174.700 -0.071 0.000 0.992 18 T CA -0.446 61.706 62.100 0.086 0.000 0.957 18 T CB 1.355 70.345 68.868 0.204 0.000 0.942 18 T HN 0.557 nan 8.240 nan 0.000 0.439 19 V N 0.910 120.722 119.914 -0.170 0.000 2.555 19 V HA 1.040 5.163 4.120 0.005 0.000 0.302 19 V C 0.197 175.878 176.094 -0.687 0.000 1.038 19 V CA -0.772 61.285 62.300 -0.406 0.000 0.887 19 V CB 1.539 33.263 31.823 -0.165 0.000 0.991 19 V HN 0.922 nan 8.190 nan 0.000 0.434 20 G N 1.378 109.361 108.800 -1.362 0.000 2.432 20 G HA2 0.893 4.856 3.960 0.005 0.000 0.331 20 G HA3 0.893 4.856 3.960 0.005 0.000 0.331 20 G C -0.257 174.099 174.900 -0.907 0.000 1.170 20 G CA -0.296 44.136 45.100 -1.113 0.000 0.943 20 G HN 1.520 nan 8.290 nan 0.000 0.483 21 G N -1.601 106.449 108.800 -1.250 0.000 2.561 21 G HA2 0.594 4.557 3.960 0.005 0.000 0.310 21 G HA3 0.594 4.557 3.960 0.005 0.000 0.310 21 G C -1.933 172.356 174.900 -1.018 0.000 1.292 21 G CA -0.341 44.123 45.100 -1.060 0.000 0.811 21 G HN 1.108 nan 8.290 nan 0.000 0.482 22 V N 0.041 119.613 119.914 -0.570 0.000 2.709 22 V HA 0.553 4.676 4.120 0.005 0.000 0.308 22 V C 0.045 176.051 176.094 -0.146 0.000 1.062 22 V CA -0.747 61.324 62.300 -0.383 0.000 0.901 22 V CB 1.652 33.169 31.823 -0.509 0.000 1.003 22 V HN 0.673 nan 8.190 nan 0.000 0.425 23 V N 3.738 123.610 119.914 -0.069 0.000 2.583 23 V HA 0.195 4.318 4.120 0.005 0.000 0.287 23 V C 0.655 176.629 176.094 -0.201 0.000 1.051 23 V CA -0.450 61.722 62.300 -0.214 0.000 1.010 23 V CB 0.682 32.418 31.823 -0.145 0.000 0.988 23 V HN 0.936 nan 8.190 nan 0.000 0.478 24 N N 2.527 121.099 118.700 -0.213 0.000 2.416 24 N HA 0.023 4.766 4.740 0.005 0.000 0.246 24 N C 1.095 176.504 175.510 -0.169 0.000 1.260 24 N CA -0.101 52.854 53.050 -0.158 0.000 0.897 24 N CB 0.471 38.886 38.487 -0.119 0.000 1.110 24 N HN 0.683 nan 8.380 nan 0.000 0.439 25 S N 0.960 116.591 115.700 -0.115 0.000 2.383 25 S HA -0.100 4.373 4.470 0.005 0.000 0.229 25 S C 0.729 175.265 174.600 -0.107 0.000 1.030 25 S CA 1.029 59.171 58.200 -0.097 0.000 1.002 25 S CB -0.065 63.101 63.200 -0.056 0.000 0.829 25 S HN 0.575 nan 8.310 nan 0.000 0.467 26 N N 1.039 119.682 118.700 -0.095 0.000 2.401 26 N HA 0.367 5.110 4.740 0.005 0.000 0.264 26 N C -0.423 175.038 175.510 -0.081 0.000 1.238 26 N CA -0.032 52.976 53.050 -0.071 0.000 0.889 26 N CB 0.659 39.127 38.487 -0.032 0.000 1.196 26 N HN 0.263 nan 8.380 nan 0.000 0.511 27 A N 0.434 123.150 122.820 -0.173 0.000 2.540 27 A HA 0.160 4.483 4.320 0.005 0.000 0.239 27 A C 1.599 179.184 177.584 0.000 0.000 1.061 27 A CA 0.317 52.272 52.037 -0.137 0.000 0.758 27 A CB 0.276 19.093 19.000 -0.304 0.000 0.991 27 A HN 0.379 nan 8.150 nan 0.000 0.502 28 T N 0.125 114.743 114.554 0.107 0.000 2.901 28 T HA 0.217 4.570 4.350 0.005 0.000 0.252 28 T C 0.642 175.524 174.700 0.303 0.000 1.035 28 T CA 0.872 63.087 62.100 0.191 0.000 1.142 28 T CB -0.185 68.773 68.868 0.151 0.000 0.869 28 T HN 1.058 nan 8.240 nan 0.000 0.442 29 R N 0.214 120.868 120.500 0.257 0.000 2.687 29 R HA 0.561 4.904 4.340 0.005 0.000 0.265 29 R C -1.925 174.500 176.300 0.208 0.000 1.048 29 R CA -1.166 55.053 56.100 0.198 0.000 0.884 29 R CB 0.694 30.938 30.300 -0.093 0.000 1.258 29 R HN 0.399 nan 8.270 nan 0.000 0.469 30 F N -0.501 119.451 119.950 0.003 0.000 2.619 30 F HA 0.778 5.308 4.527 0.005 0.000 0.308 30 F C -1.261 174.473 175.800 -0.110 0.000 1.097 30 F CA -0.728 57.224 58.000 -0.079 0.000 0.953 30 F CB 2.274 41.191 39.000 -0.138 0.000 1.287 30 F HN 0.799 nan 8.300 nan 0.000 0.446 31 S N 2.768 118.425 115.700 -0.072 0.000 2.568 31 S HA 0.821 5.294 4.470 0.005 0.000 0.293 31 S C -1.449 173.071 174.600 -0.133 0.000 1.089 31 S CA -0.692 57.342 58.200 -0.278 0.000 0.945 31 S CB 2.053 65.046 63.200 -0.345 0.000 1.077 31 S HN 1.005 nan 8.310 nan 0.000 0.485 32 I N 1.781 122.223 120.570 -0.213 0.000 2.441 32 I HA 0.540 4.713 4.170 0.005 0.000 0.295 32 I C -1.248 174.688 176.117 -0.302 0.000 0.994 32 I CA -0.599 60.603 61.300 -0.164 0.000 1.144 32 I CB 1.298 39.270 38.000 -0.047 0.000 1.314 32 I HN 0.774 nan 8.210 nan 0.000 0.445 33 N N 6.149 124.634 118.700 -0.360 0.000 2.295 33 N HA 0.497 5.240 4.740 0.005 0.000 0.293 33 N C -1.654 173.673 175.510 -0.305 0.000 1.040 33 N CA -0.463 52.335 53.050 -0.421 0.000 0.840 33 N CB 2.694 40.695 38.487 -0.811 0.000 1.468 33 N HN 0.266 nan 8.380 nan 0.000 0.478 34 V N 0.948 120.675 119.914 -0.311 0.000 2.444 34 V HA 0.871 4.994 4.120 0.005 0.000 0.294 34 V C 0.514 176.395 176.094 -0.356 0.000 1.022 34 V CA -0.248 61.876 62.300 -0.293 0.000 0.850 34 V CB 1.191 32.766 31.823 -0.413 0.000 0.992 34 V HN 0.978 nan 8.190 nan 0.000 0.426 35 G N 3.745 112.483 108.800 -0.104 0.000 2.485 35 G HA2 0.321 4.284 3.960 0.005 0.000 0.182 35 G HA3 0.321 4.284 3.960 0.005 0.000 0.182 35 G C -0.284 174.755 174.900 0.231 0.000 1.172 35 G CA -0.033 45.108 45.100 0.068 0.000 0.996 35 G HN 0.366 nan 8.290 nan 0.000 0.496 36 E N -0.705 119.588 120.200 0.156 0.000 2.441 36 E HA 0.282 4.635 4.350 0.005 0.000 0.212 36 E C 0.800 177.437 176.600 0.062 0.000 0.840 36 E CA 1.107 57.575 56.400 0.114 0.000 1.143 36 E CB 1.325 31.065 29.700 0.066 0.000 1.153 36 E HN 0.742 nan 8.360 nan 0.000 0.539 37 S N -1.218 114.517 115.700 0.057 0.000 2.636 37 S HA 0.162 4.635 4.470 0.005 0.000 0.268 37 S C 0.792 175.437 174.600 0.075 0.000 1.159 37 S CA 0.029 58.237 58.200 0.014 0.000 0.815 37 S CB 0.929 64.085 63.200 -0.072 0.000 1.130 37 S HN -0.061 nan 8.310 nan 0.000 0.471 38 T N -2.452 112.098 114.554 -0.007 0.000 3.098 38 T HA 0.073 4.426 4.350 0.005 0.000 0.266 38 T C 0.533 175.263 174.700 0.050 0.000 1.145 38 T CA 1.723 63.849 62.100 0.044 0.000 1.092 38 T CB -0.598 68.207 68.868 -0.104 0.000 0.908 38 T HN 0.614 nan 8.240 nan 0.000 0.526 39 D N 0.324 120.729 120.400 0.008 0.000 2.479 39 D HA 0.251 4.894 4.640 0.005 0.000 0.218 39 D C -0.377 175.904 176.300 -0.032 0.000 1.177 39 D CA -0.279 53.720 54.000 -0.002 0.000 0.830 39 D CB 0.343 41.227 40.800 0.140 0.000 1.014 39 D HN 0.290 nan 8.370 nan 0.000 0.503 40 S N 0.396 116.067 115.700 -0.048 0.000 2.423 40 S HA 0.437 4.910 4.470 0.005 0.000 0.213 40 S C -1.300 173.285 174.600 -0.025 0.000 1.131 40 S CA -0.606 57.566 58.200 -0.045 0.000 1.155 40 S CB -0.267 62.907 63.200 -0.043 0.000 1.202 40 S HN 0.127 nan 8.310 nan 0.000 0.441 41 I N 3.811 124.330 120.570 -0.086 0.000 2.410 41 I HA 0.451 4.624 4.170 0.005 0.000 0.286 41 I C 0.982 177.058 176.117 -0.070 0.000 1.009 41 I CA -0.744 60.510 61.300 -0.078 0.000 1.111 41 I CB 1.853 39.798 38.000 -0.092 0.000 1.262 41 I HN 0.634 nan 8.210 nan 0.000 0.443 42 A N 6.804 129.566 122.820 -0.097 0.000 1.975 42 A HA 0.210 4.533 4.320 0.005 0.000 0.215 42 A C 0.898 178.386 177.584 -0.160 0.000 1.170 42 A CA 0.997 53.026 52.037 -0.012 0.000 0.656 42 A CB 0.313 19.369 19.000 0.094 0.000 0.821 42 A HN 0.600 nan 8.150 nan 0.000 0.449 43 M N 0.553 119.842 119.600 -0.519 0.000 2.122 43 M HA 0.288 4.771 4.480 0.005 0.000 0.269 43 M C -1.810 174.181 176.300 -0.515 0.000 0.954 43 M CA -0.500 54.332 55.300 -0.781 0.000 0.998 43 M CB 1.191 32.852 32.600 -1.565 0.000 1.755 43 M HN 0.449 nan 8.290 nan 0.000 0.459 44 H N 5.107 123.883 119.070 -0.490 0.000 2.519 44 H HA 0.650 5.209 4.556 0.005 0.000 0.316 44 H C -1.496 173.537 175.328 -0.491 0.000 1.065 44 H CA -0.191 55.642 56.048 -0.359 0.000 1.264 44 H CB 1.157 30.892 29.762 -0.046 0.000 1.413 44 H HN 0.777 nan 8.280 nan 0.000 0.465 45 M N 5.326 124.445 119.600 -0.803 0.000 2.085 45 M HA 0.253 4.736 4.480 0.005 0.000 0.309 45 M C -1.652 174.046 176.300 -1.002 0.000 0.947 45 M CA -0.797 54.008 55.300 -0.825 0.000 0.918 45 M CB 0.771 32.999 32.600 -0.621 0.000 1.504 45 M HN 0.655 nan 8.290 nan 0.000 0.420 46 D N 2.870 122.658 120.400 -1.018 0.000 2.193 46 D HA 0.296 4.939 4.640 0.005 0.000 0.244 46 D C -1.318 174.490 176.300 -0.820 0.000 1.064 46 D CA 0.048 53.541 54.000 -0.846 0.000 0.845 46 D CB 0.818 41.230 40.800 -0.647 0.000 1.148 46 D HN 0.601 nan 8.370 nan 0.000 0.464 47 H N 2.482 121.036 119.070 -0.859 0.000 2.623 47 H HA 0.416 4.975 4.556 0.005 0.000 0.299 47 H C -0.204 174.834 175.328 -0.482 0.000 1.052 47 H CA -0.453 55.119 56.048 -0.795 0.000 1.231 47 H CB 0.592 29.404 29.762 -1.584 0.000 1.389 47 H HN 0.012 nan 8.280 nan 0.000 0.469 48 R N 3.359 123.684 120.500 -0.292 0.000 2.215 48 R HA 0.185 4.528 4.340 0.005 0.000 0.337 48 R C -0.121 175.954 176.300 -0.375 0.000 1.010 48 R CA -0.267 55.689 56.100 -0.240 0.000 0.871 48 R CB 0.462 30.645 30.300 -0.196 0.000 1.134 48 R HN 0.550 nan 8.270 nan 0.000 0.477 49 F N 0.017 119.990 119.950 0.039 0.000 2.179 49 F HA 0.036 4.567 4.527 0.006 0.000 0.292 49 F C 1.258 177.048 175.800 -0.017 0.000 1.089 49 F CA 0.617 58.641 58.000 0.041 0.000 1.295 49 F CB 0.412 39.507 39.000 0.158 0.000 1.041 49 F HN 0.278 nan 8.300 nan 0.000 0.487 50 S N -1.139 114.690 115.700 0.214 0.000 2.706 50 S HA 0.380 4.853 4.470 0.005 0.000 0.270 50 S C -2.044 172.666 174.600 0.182 0.000 1.163 50 S CA -0.326 57.951 58.200 0.128 0.000 1.042 50 S CB 0.193 63.460 63.200 0.112 0.000 1.079 50 S HN 0.144 nan 8.310 nan 0.000 0.474 51 Y N 4.516 124.798 120.300 -0.030 0.000 2.301 51 Y HA 0.505 5.058 4.550 0.005 0.000 0.325 51 Y C 0.531 176.399 175.900 -0.054 0.000 1.103 51 Y CA 0.367 58.445 58.100 -0.038 0.000 1.182 51 Y CB 0.732 39.159 38.460 -0.056 0.000 1.139 51 Y HN 1.026 nan 8.280 nan 0.000 0.443 52 G N 3.562 112.128 108.800 -0.390 0.000 2.660 52 G HA2 -0.370 3.593 3.960 0.005 0.000 0.321 52 G HA3 -0.370 3.593 3.960 0.005 0.000 0.321 52 G C 1.025 175.821 174.900 -0.173 0.000 1.246 52 G CA 0.870 45.769 45.100 -0.335 0.000 1.000 52 G HN 1.579 nan 8.290 nan 0.000 0.550 53 A N -0.193 122.534 122.820 -0.155 0.000 2.238 53 A HA 0.399 4.722 4.320 0.005 0.000 0.210 53 A C 0.698 178.231 177.584 -0.085 0.000 1.179 53 A CA 1.212 53.189 52.037 -0.100 0.000 0.827 53 A CB 0.069 19.016 19.000 -0.089 0.000 0.856 53 A HN 0.509 nan 8.150 nan 0.000 0.488 54 D N 1.337 121.690 120.400 -0.080 0.000 2.316 54 D HA 0.370 5.013 4.640 0.005 0.000 0.245 54 D C -0.423 175.819 176.300 -0.098 0.000 1.171 54 D CA 0.476 54.427 54.000 -0.081 0.000 0.856 54 D CB 0.852 41.630 40.800 -0.038 0.000 1.090 54 D HN 0.363 nan 8.370 nan 0.000 0.476 55 Q N 1.912 121.622 119.800 -0.150 0.000 2.309 55 Q HA 0.264 4.607 4.340 0.005 0.000 0.270 55 Q C -0.527 175.258 176.000 -0.357 0.000 1.023 55 Q CA -0.771 54.923 55.803 -0.181 0.000 0.758 55 Q CB 1.442 30.120 28.738 -0.101 0.000 1.247 55 Q HN 0.260 nan 8.270 nan 0.000 0.455 56 N N 0.311 118.617 118.700 -0.656 0.000 2.708 56 N HA -0.139 4.604 4.740 0.005 0.000 0.255 56 N C -1.167 173.536 175.510 -1.346 0.000 1.046 56 N CA 1.095 53.310 53.050 -1.392 0.000 0.715 56 N CB -1.344 36.756 38.487 -0.645 0.000 0.895 56 N HN 0.426 nan 8.380 nan 0.000 0.545 57 V N -3.000 116.241 119.914 -1.122 0.000 3.007 57 V HA 0.681 4.804 4.120 0.005 0.000 0.311 57 V C 0.253 176.176 176.094 -0.285 0.000 1.120 57 V CA -1.181 60.826 62.300 -0.488 0.000 0.980 57 V CB 2.835 34.486 31.823 -0.287 0.000 1.033 57 V HN 0.093 nan 8.190 nan 0.000 0.429 58 L N 2.813 123.965 121.223 -0.119 0.000 2.307 58 L HA 0.733 5.076 4.340 0.005 0.000 0.282 58 L C -0.688 176.030 176.870 -0.252 0.000 1.051 58 L CA -0.742 53.957 54.840 -0.235 0.000 0.804 58 L CB 1.796 43.724 42.059 -0.219 0.000 1.197 58 L HN 0.554 nan 8.230 nan 0.000 0.431 59 V N 4.847 124.557 119.914 -0.340 0.000 2.483 59 V HA 0.435 4.558 4.120 0.005 0.000 0.297 59 V C -0.284 175.601 176.094 -0.349 0.000 1.027 59 V CA -0.463 61.674 62.300 -0.273 0.000 0.855 59 V CB 1.916 33.597 31.823 -0.236 0.000 0.995 59 V HN 0.445 nan 8.190 nan 0.000 0.424 60 L N 4.891 125.948 121.223 -0.277 0.000 2.334 60 L HA 0.762 5.105 4.340 0.005 0.000 0.273 60 L C -0.022 176.674 176.870 -0.291 0.000 1.013 60 L CA 0.108 54.689 54.840 -0.431 0.000 0.816 60 L CB 1.779 43.522 42.059 -0.526 0.000 1.278 60 L HN 0.662 nan 8.230 nan 0.000 0.431 61 N N -0.711 117.764 118.700 -0.375 0.000 3.227 61 N HA 0.526 5.269 4.740 0.005 0.000 0.241 61 N C -1.716 173.916 175.510 0.203 0.000 1.480 61 N CA -0.416 52.697 53.050 0.106 0.000 0.886 61 N CB 1.879 40.492 38.487 0.209 0.000 1.406 61 N HN 0.579 nan 8.380 nan 0.000 0.514 62 S N 0.078 116.034 115.700 0.427 0.000 2.568 62 S HA 0.782 5.255 4.470 0.005 0.000 0.302 62 S C -1.119 173.526 174.600 0.075 0.000 1.082 62 S CA -0.725 57.630 58.200 0.258 0.000 1.009 62 S CB 1.935 65.298 63.200 0.272 0.000 1.069 62 S HN 0.509 nan 8.310 nan 0.000 0.500 63 L N 2.373 123.427 121.223 -0.282 0.000 2.349 63 L HA 0.729 5.072 4.340 0.005 0.000 0.278 63 L C -1.381 175.285 176.870 -0.340 0.000 0.996 63 L CA -0.551 53.859 54.840 -0.717 0.000 0.825 63 L CB 1.669 42.885 42.059 -1.405 0.000 1.243 63 L HN 0.656 nan 8.230 nan 0.000 0.412 64 V N 4.303 124.062 119.914 -0.257 0.000 2.435 64 V HA 0.286 4.409 4.120 0.005 0.000 0.290 64 V C -0.327 175.719 176.094 -0.079 0.000 1.030 64 V CA -0.766 61.473 62.300 -0.102 0.000 0.881 64 V CB 1.184 32.974 31.823 -0.056 0.000 0.983 64 V HN 0.831 nan 8.190 nan 0.000 0.445 65 H N 5.495 124.496 119.070 -0.116 0.000 3.107 65 H HA 0.010 4.568 4.556 0.005 0.000 0.301 65 H C 1.166 176.446 175.328 -0.080 0.000 0.981 65 H CA 1.634 57.625 56.048 -0.096 0.000 1.443 65 H CB -0.280 29.447 29.762 -0.058 0.000 1.479 65 H HN 0.849 nan 8.280 nan 0.000 0.564 66 N N 2.700 121.164 118.700 -0.393 0.000 2.741 66 N HA -0.243 4.500 4.740 0.005 0.000 0.251 66 N C -0.469 174.930 175.510 -0.185 0.000 1.112 66 N CA 0.611 53.456 53.050 -0.342 0.000 0.750 66 N CB -0.531 37.681 38.487 -0.460 0.000 1.119 66 N HN 0.365 nan 8.380 nan 0.000 0.561 67 V N -1.559 118.267 119.914 -0.145 0.000 3.177 67 V HA 0.492 4.614 4.120 0.005 0.000 0.219 67 V C 1.019 177.054 176.094 -0.098 0.000 1.344 67 V CA 0.951 63.192 62.300 -0.098 0.000 1.324 67 V CB 0.822 32.602 31.823 -0.071 0.000 1.165 67 V HN 0.644 nan 8.190 nan 0.000 0.510 68 G N -0.899 107.801 108.800 -0.167 0.000 2.373 68 G HA2 -0.096 3.867 3.960 0.005 0.000 0.634 68 G HA3 -0.096 3.867 3.960 0.005 0.000 0.634 68 G C -1.488 173.264 174.900 -0.246 0.000 1.267 68 G CA -0.541 44.430 45.100 -0.216 0.000 1.008 68 G HN 0.200 nan 8.290 nan 0.000 0.497 69 W N 1.550 122.839 121.300 -0.018 0.000 2.238 69 W HA 0.563 5.226 4.660 0.005 0.000 0.321 69 W C 1.121 177.645 176.519 0.007 0.000 1.293 69 W CA -0.403 56.931 57.345 -0.019 0.000 1.204 69 W CB 0.835 30.273 29.460 -0.038 0.000 1.167 69 W HN 0.603 nan 8.180 nan 0.000 0.553 70 Q N 0.979 120.947 119.800 0.281 0.000 2.782 70 Q HA 0.105 4.448 4.340 0.005 0.000 0.186 70 Q C -0.336 175.778 176.000 0.189 0.000 1.106 70 Q CA -0.657 55.258 55.803 0.187 0.000 0.757 70 Q CB -0.599 28.232 28.738 0.156 0.000 3.979 70 Q HN 0.401 nan 8.270 nan 0.000 0.389 71 Q N 1.465 121.357 119.800 0.152 0.000 2.307 71 Q HA 0.097 4.440 4.340 0.005 0.000 0.259 71 Q C -0.997 175.098 176.000 0.158 0.000 0.998 71 Q CA 0.389 56.264 55.803 0.120 0.000 0.923 71 Q CB 0.451 29.235 28.738 0.076 0.000 1.196 71 Q HN 0.190 nan 8.270 nan 0.000 0.416 72 E N 3.048 123.316 120.200 0.114 0.000 2.383 72 E HA 0.100 4.453 4.350 0.005 0.000 0.264 72 E C -0.605 176.059 176.600 0.106 0.000 1.050 72 E CA 0.123 56.582 56.400 0.098 0.000 0.896 72 E CB 0.754 30.462 29.700 0.014 0.000 0.982 72 E HN 0.598 nan 8.360 nan 0.000 0.424 73 E N 1.955 122.235 120.200 0.134 0.000 2.238 73 E HA 0.415 4.768 4.350 0.005 0.000 0.267 73 E C -0.607 176.009 176.600 0.028 0.000 0.887 73 E CA -0.656 55.811 56.400 0.111 0.000 0.769 73 E CB 2.021 31.856 29.700 0.225 0.000 1.187 73 E HN 0.243 nan 8.360 nan 0.000 0.416 74 R N 0.745 121.247 120.500 0.005 0.000 2.803 74 R HA 0.572 4.915 4.340 0.005 0.000 0.276 74 R C -0.841 175.445 176.300 -0.023 0.000 0.978 74 R CA -0.720 55.358 56.100 -0.037 0.000 0.939 74 R CB 2.288 32.560 30.300 -0.046 0.000 1.179 74 R HN 0.380 nan 8.270 nan 0.000 0.472 75 S N 0.129 115.805 115.700 -0.041 0.000 2.536 75 S HA 0.291 4.764 4.470 0.005 0.000 0.287 75 S C -0.155 174.440 174.600 -0.008 0.000 1.101 75 S CA -0.775 57.419 58.200 -0.010 0.000 0.950 75 S CB 1.484 64.687 63.200 0.005 0.000 1.056 75 S HN 0.619 nan 8.310 nan 0.000 0.481 76 K N 1.709 122.114 120.400 0.009 0.000 2.404 76 K HA 0.164 4.487 4.320 0.005 0.000 0.194 76 K C -0.155 176.494 176.600 0.081 0.000 1.023 76 K CA 0.179 56.474 56.287 0.014 0.000 1.094 76 K CB 0.109 32.610 32.500 0.001 0.000 0.841 76 K HN 0.430 nan 8.250 nan 0.000 0.523 77 K N 1.016 121.474 120.400 0.097 0.000 2.416 77 K HA 0.028 4.351 4.320 0.005 0.000 0.283 77 K C -0.636 176.124 176.600 0.267 0.000 1.037 77 K CA 0.391 56.757 56.287 0.132 0.000 0.995 77 K CB 0.218 32.773 32.500 0.091 0.000 0.938 77 K HN -0.018 nan 8.250 nan 0.000 0.475 78 F N 5.230 125.210 119.950 0.049 0.000 2.824 78 F HA 0.175 4.705 4.527 0.004 0.000 0.368 78 F C -2.160 173.674 175.800 0.058 0.000 1.398 78 F CA -1.539 56.547 58.000 0.144 0.000 1.142 78 F CB 1.404 40.441 39.000 0.061 0.000 1.997 78 F HN 0.383 nan 8.300 nan 0.000 0.598 79 P HA 0.215 nan 4.420 nan 0.000 0.218 79 P C -1.129 175.704 177.300 -0.778 0.000 1.793 79 P CA 0.296 63.129 63.100 -0.445 0.000 0.941 79 P CB -0.512 30.936 31.700 -0.421 0.000 1.919 80 F N -0.573 119.241 119.950 -0.228 0.000 2.556 80 F HA 0.477 5.007 4.527 0.005 0.000 0.314 80 F C 0.482 176.393 175.800 0.186 0.000 1.106 80 F CA -0.472 57.442 58.000 -0.143 0.000 0.911 80 F CB 2.252 40.931 39.000 -0.535 0.000 1.190 80 F HN -0.275 nan 8.300 nan 0.000 0.448 81 T N 2.124 116.933 114.554 0.425 0.000 2.928 81 T HA 0.293 4.646 4.350 0.005 0.000 0.296 81 T C -0.653 174.156 174.700 0.182 0.000 1.000 81 T CA -1.119 61.184 62.100 0.338 0.000 0.989 81 T CB 1.431 70.416 68.868 0.196 0.000 1.005 81 T HN 0.360 nan 8.240 nan 0.000 0.442 82 K N 1.419 121.826 120.400 0.012 0.000 2.484 82 K HA 0.323 4.646 4.320 0.005 0.000 0.280 82 K C 1.368 177.929 176.600 -0.065 0.000 1.013 82 K CA 1.104 57.275 56.287 -0.194 0.000 1.029 82 K CB 0.173 32.519 32.500 -0.257 0.000 0.902 82 K HN 0.980 nan 8.250 nan 0.000 0.481 83 G N 2.345 111.095 108.800 -0.083 0.000 2.199 83 G HA2 -0.207 3.756 3.960 0.005 0.000 0.254 83 G HA3 -0.207 3.756 3.960 0.005 0.000 0.254 83 G C -0.293 174.601 174.900 -0.010 0.000 0.982 83 G CA 0.110 45.183 45.100 -0.046 0.000 0.632 83 G HN 0.631 nan 8.290 nan 0.000 0.529 84 D N -0.044 120.377 120.400 0.034 0.000 2.299 84 D HA 0.508 5.151 4.640 0.005 0.000 0.243 84 D C 0.350 176.710 176.300 0.100 0.000 0.982 84 D CA -0.585 53.476 54.000 0.102 0.000 0.924 84 D CB 0.501 41.385 40.800 0.140 0.000 1.238 84 D HN 0.310 nan 8.370 nan 0.000 0.484 85 H N 0.319 119.419 119.070 0.051 0.000 2.771 85 H HA 0.258 4.817 4.556 0.005 0.000 0.364 85 H C -0.226 175.180 175.328 0.130 0.000 1.133 85 H CA 0.361 56.413 56.048 0.007 0.000 1.423 85 H CB 0.571 30.316 29.762 -0.028 0.000 1.425 85 H HN 0.331 nan 8.280 nan 0.000 0.606 86 F N -0.501 119.525 119.950 0.127 0.000 2.629 86 F HA 0.484 5.014 4.527 0.005 0.000 0.316 86 F C -1.020 174.852 175.800 0.120 0.000 1.081 86 F CA -1.107 56.981 58.000 0.146 0.000 0.954 86 F CB 1.864 41.038 39.000 0.289 0.000 1.337 86 F HN 0.388 nan 8.300 nan 0.000 0.474 87 Q N 2.109 122.108 119.800 0.331 0.000 2.315 87 Q HA 0.714 5.057 4.340 0.005 0.000 0.273 87 Q C -2.121 174.066 176.000 0.312 0.000 1.053 87 Q CA -0.672 55.247 55.803 0.193 0.000 0.817 87 Q CB 2.789 31.633 28.738 0.176 0.000 1.326 87 Q HN 0.863 nan 8.270 nan 0.000 0.423 88 I N 2.022 122.750 120.570 0.263 0.000 2.582 88 I HA 0.446 4.619 4.170 0.005 0.000 0.292 88 I C -0.812 175.418 176.117 0.188 0.000 1.066 88 I CA -0.591 60.868 61.300 0.266 0.000 1.053 88 I CB 2.683 40.866 38.000 0.304 0.000 1.241 88 I HN 0.522 nan 8.210 nan 0.000 0.421 89 T N 6.504 121.183 114.554 0.207 0.000 2.824 89 T HA 0.693 5.046 4.350 0.005 0.000 0.282 89 T C -0.467 174.400 174.700 0.277 0.000 0.993 89 T CA -0.358 61.880 62.100 0.230 0.000 0.967 89 T CB 1.307 70.323 68.868 0.247 0.000 0.960 89 T HN 0.252 nan 8.240 nan 0.000 0.441 90 I N 1.887 122.645 120.570 0.313 0.000 2.545 90 I HA 0.617 4.790 4.170 0.005 0.000 0.292 90 I C 0.059 176.495 176.117 0.532 0.000 1.040 90 I CA -0.642 60.908 61.300 0.417 0.000 1.068 90 I CB 2.477 40.731 38.000 0.424 0.000 1.251 90 I HN 0.498 nan 8.210 nan 0.000 0.424 91 T N 5.210 120.051 114.554 0.479 0.000 2.841 91 T HA 0.820 5.173 4.350 0.005 0.000 0.296 91 T C -1.593 173.344 174.700 0.395 0.000 1.166 91 T CA -0.434 61.825 62.100 0.266 0.000 1.007 91 T CB 1.506 70.158 68.868 -0.360 0.000 1.253 91 T HN 0.432 nan 8.240 nan 0.000 0.511 92 F N 0.862 120.822 119.950 0.016 0.000 2.668 92 F HA 0.801 5.331 4.527 0.004 0.000 0.309 92 F C -0.991 174.762 175.800 -0.078 0.000 1.117 92 F CA -1.143 56.823 58.000 -0.056 0.000 0.951 92 F CB 0.820 39.585 39.000 -0.391 0.000 1.323 92 F HN 0.602 nan 8.300 nan 0.000 0.451 93 D N -1.116 119.339 120.400 0.091 0.000 2.712 93 D HA 0.314 4.957 4.640 0.005 0.000 0.252 93 D C 1.031 177.354 176.300 0.039 0.000 1.123 93 D CA 0.149 54.153 54.000 0.006 0.000 1.109 93 D CB 0.282 41.130 40.800 0.081 0.000 1.313 93 D HN 0.687 nan 8.370 nan 0.000 0.629 94 T N -3.373 111.158 114.554 -0.039 0.000 2.881 94 T HA -0.163 4.190 4.350 0.005 0.000 0.270 94 T C 1.097 175.588 174.700 -0.349 0.000 1.068 94 T CA 1.557 63.544 62.100 -0.189 0.000 1.131 94 T CB -0.591 68.123 68.868 -0.256 0.000 0.871 94 T HN 0.517 nan 8.240 nan 0.000 0.479 95 H N -0.241 118.803 119.070 -0.044 0.000 2.885 95 H HA 0.369 4.929 4.556 0.005 0.000 0.260 95 H C -0.063 175.184 175.328 -0.135 0.000 0.985 95 H CA 0.281 56.285 56.048 -0.073 0.000 1.210 95 H CB 1.054 30.791 29.762 -0.042 0.000 1.466 95 H HN 0.281 nan 8.280 nan 0.000 0.493 96 T N 0.282 114.779 114.554 -0.095 0.000 2.952 96 T HA 0.268 4.621 4.350 0.005 0.000 0.305 96 T C -1.099 173.395 174.700 -0.343 0.000 1.064 96 T CA -0.708 61.233 62.100 -0.264 0.000 1.008 96 T CB 1.409 69.974 68.868 -0.506 0.000 1.078 96 T HN -0.093 nan 8.240 nan 0.000 0.459 97 F N 2.348 122.235 119.950 -0.105 0.000 2.420 97 F HA 0.426 4.956 4.527 0.004 0.000 0.352 97 F C -0.075 175.648 175.800 -0.128 0.000 1.108 97 F CA -0.577 57.433 58.000 0.018 0.000 1.162 97 F CB 0.512 39.578 39.000 0.110 0.000 1.118 97 F HN 0.518 nan 8.300 nan 0.000 0.510 98 Y N 4.592 125.105 120.300 0.354 0.000 2.385 98 Y HA 0.506 5.058 4.550 0.004 0.000 0.341 98 Y C -0.039 176.018 175.900 0.261 0.000 0.965 98 Y CA -0.568 57.686 58.100 0.256 0.000 1.180 98 Y CB 0.654 39.230 38.460 0.192 0.000 1.139 98 Y HN 0.345 nan 8.280 nan 0.000 0.502 99 I N 3.463 124.231 120.570 0.331 0.000 2.404 99 I HA 0.320 4.493 4.170 0.005 0.000 0.293 99 I C -0.500 175.754 176.117 0.228 0.000 0.992 99 I CA -0.711 60.741 61.300 0.253 0.000 1.149 99 I CB 1.814 39.908 38.000 0.156 0.000 1.315 99 I HN 0.499 nan 8.210 nan 0.000 0.446 100 Q N 6.126 126.059 119.800 0.222 0.000 2.333 100 Q HA 0.613 4.956 4.340 0.005 0.000 0.267 100 Q C -1.308 174.797 176.000 0.175 0.000 1.012 100 Q CA -0.649 55.264 55.803 0.184 0.000 0.824 100 Q CB 1.807 30.651 28.738 0.176 0.000 1.290 100 Q HN 0.585 nan 8.270 nan 0.000 0.449 101 L N 1.179 122.487 121.223 0.141 0.000 2.472 101 L HA 0.355 4.698 4.340 0.005 0.000 0.256 101 L C 1.362 178.265 176.870 0.055 0.000 1.111 101 L CA -0.550 54.368 54.840 0.131 0.000 0.800 101 L CB 0.746 42.843 42.059 0.064 0.000 1.286 101 L HN 0.735 nan 8.230 nan 0.000 0.479 102 S N 0.624 116.296 115.700 -0.045 0.000 2.400 102 S HA -0.147 4.326 4.470 0.005 0.000 0.232 102 S C 1.286 175.859 174.600 -0.045 0.000 1.025 102 S CA 1.665 59.843 58.200 -0.038 0.000 0.993 102 S CB -0.461 62.659 63.200 -0.133 0.000 0.808 102 S HN 0.809 nan 8.310 nan 0.000 0.478 103 N N 0.489 119.136 118.700 -0.087 0.000 2.322 103 N HA 0.190 4.933 4.740 0.005 0.000 0.194 103 N C 1.023 176.528 175.510 -0.009 0.000 1.126 103 N CA 0.846 53.867 53.050 -0.049 0.000 0.845 103 N CB -0.063 38.380 38.487 -0.073 0.000 0.976 103 N HN 0.423 nan 8.380 nan 0.000 0.475 104 G N -0.221 108.587 108.800 0.014 0.000 2.217 104 G HA2 -0.285 3.678 3.960 0.005 0.000 0.246 104 G HA3 -0.285 3.678 3.960 0.005 0.000 0.246 104 G C -0.190 174.738 174.900 0.047 0.000 0.990 104 G CA 0.081 45.203 45.100 0.037 0.000 0.627 104 G HN 0.475 nan 8.290 nan 0.000 0.522 105 E N 1.208 121.429 120.200 0.035 0.000 2.408 105 E HA 0.467 4.820 4.350 0.005 0.000 0.259 105 E C 0.708 177.356 176.600 0.079 0.000 1.110 105 E CA 0.802 57.232 56.400 0.050 0.000 0.929 105 E CB 0.601 30.323 29.700 0.036 0.000 0.971 105 E HN 0.488 nan 8.360 nan 0.000 0.438 106 T N -1.979 112.631 114.554 0.093 0.000 2.907 106 T HA 0.624 4.977 4.350 0.005 0.000 0.292 106 T C -0.641 174.130 174.700 0.118 0.000 1.043 106 T CA -0.852 61.323 62.100 0.126 0.000 1.003 106 T CB 1.388 70.350 68.868 0.156 0.000 1.084 106 T HN 0.145 nan 8.240 nan 0.000 0.483 107 V N 1.533 121.525 119.914 0.132 0.000 2.789 107 V HA 0.673 4.796 4.120 0.005 0.000 0.311 107 V C -0.912 175.268 176.094 0.143 0.000 1.073 107 V CA -0.879 61.488 62.300 0.112 0.000 0.921 107 V CB 2.081 33.945 31.823 0.069 0.000 1.009 107 V HN 1.020 nan 8.190 nan 0.000 0.426 108 E N 2.486 122.763 120.200 0.128 0.000 2.244 108 E HA 0.752 5.105 4.350 0.005 0.000 0.266 108 E C -1.455 175.253 176.600 0.180 0.000 0.914 108 E CA -0.399 56.061 56.400 0.100 0.000 0.794 108 E CB 2.618 32.329 29.700 0.018 0.000 1.210 108 E HN 0.493 nan 8.360 nan 0.000 0.414 109 F N 2.586 122.548 119.950 0.019 0.000 2.596 109 F HA 0.499 5.028 4.527 0.004 0.000 0.311 109 F C -2.625 173.257 175.800 0.136 0.000 1.116 109 F CA -2.416 55.621 58.000 0.062 0.000 0.957 109 F CB 1.918 40.941 39.000 0.038 0.000 1.250 109 F HN 0.258 nan 8.300 nan 0.000 0.444 110 P HA 0.044 nan 4.420 nan 0.000 0.271 110 P C -1.197 176.069 177.300 -0.057 0.000 1.216 110 P CA -0.015 62.910 63.100 -0.291 0.000 0.776 110 P CB 0.633 32.116 31.700 -0.362 0.000 0.881 111 N N 2.501 121.179 118.700 -0.037 0.000 2.663 111 N HA 0.054 4.797 4.740 0.005 0.000 0.250 111 N C 1.134 176.650 175.510 0.010 0.000 1.129 111 N CA -0.442 52.587 53.050 -0.036 0.000 0.995 111 N CB 0.054 38.353 38.487 -0.313 0.000 1.324 111 N HN 0.209 nan 8.380 nan 0.000 0.512 112 R N 1.779 122.326 120.500 0.078 0.000 2.148 112 R HA -0.060 4.283 4.340 0.005 0.000 0.227 112 R C 0.916 177.237 176.300 0.034 0.000 1.103 112 R CA 1.224 57.344 56.100 0.033 0.000 0.983 112 R CB -0.062 30.266 30.300 0.045 0.000 0.874 112 R HN 0.647 nan 8.270 nan 0.000 0.451 113 N N 0.661 119.395 118.700 0.056 0.000 2.412 113 N HA 0.021 4.764 4.740 0.005 0.000 0.184 113 N C -0.417 175.074 175.510 -0.030 0.000 1.101 113 N CA -0.060 53.005 53.050 0.025 0.000 0.881 113 N CB 0.309 38.828 38.487 0.053 0.000 0.969 113 N HN -0.012 nan 8.380 nan 0.000 0.459 114 K N 1.196 121.553 120.400 -0.072 0.000 3.071 114 K HA -0.132 4.191 4.320 0.005 0.000 0.265 114 K C -1.262 175.255 176.600 -0.138 0.000 1.060 114 K CA 0.457 56.651 56.287 -0.154 0.000 0.767 114 K CB -1.234 31.156 32.500 -0.183 0.000 1.241 114 K HN 0.323 nan 8.250 nan 0.000 0.486 115 D N -0.053 120.268 120.400 -0.130 0.000 2.399 115 D HA 0.145 4.788 4.640 0.005 0.000 0.241 115 D C 1.092 177.228 176.300 -0.273 0.000 1.133 115 D CA 0.650 54.498 54.000 -0.253 0.000 0.890 115 D CB 1.147 41.701 40.800 -0.410 0.000 1.201 115 D HN 0.372 nan 8.370 nan 0.000 0.432 116 A N 0.738 123.409 122.820 -0.250 0.000 2.390 116 A HA 0.523 4.846 4.320 0.005 0.000 0.232 116 A C 0.441 177.959 177.584 -0.110 0.000 1.233 116 A CA 0.475 52.455 52.037 -0.095 0.000 0.907 116 A CB 0.428 19.372 19.000 -0.093 0.000 0.967 116 A HN 0.574 nan 8.150 nan 0.000 0.512 117 A N -1.012 121.534 122.820 -0.457 0.000 2.605 117 A HA 0.685 5.008 4.320 0.005 0.000 0.294 117 A C -1.717 175.395 177.584 -0.787 0.000 1.062 117 A CA -0.472 51.341 52.037 -0.373 0.000 0.682 117 A CB 0.609 19.536 19.000 -0.122 0.000 1.278 117 A HN 0.327 nan 8.150 nan 0.000 0.410 118 F N 0.149 120.161 119.950 0.104 0.000 2.569 118 F HA 0.462 4.991 4.527 0.005 0.000 0.312 118 F C 0.759 176.660 175.800 0.168 0.000 1.109 118 F CA -0.533 57.530 58.000 0.106 0.000 0.919 118 F CB 2.604 41.676 39.000 0.119 0.000 1.211 118 F HN 0.677 nan 8.300 nan 0.000 0.446 119 N N 1.152 120.023 118.700 0.284 0.000 2.236 119 N HA 0.237 4.980 4.740 0.005 0.000 0.196 119 N C -1.140 174.490 175.510 0.200 0.000 1.114 119 N CA 0.092 53.265 53.050 0.206 0.000 0.859 119 N CB 0.728 39.289 38.487 0.124 0.000 0.982 119 N HN 0.290 nan 8.380 nan 0.000 0.493 120 L N 1.036 122.403 121.223 0.241 0.000 2.470 120 L HA 0.554 4.897 4.340 0.005 0.000 0.268 120 L C -1.793 175.209 176.870 0.221 0.000 0.964 120 L CA -0.610 54.354 54.840 0.207 0.000 0.839 120 L CB 1.578 43.751 42.059 0.191 0.000 1.276 120 L HN -0.110 nan 8.230 nan 0.000 0.403 121 I N 5.909 126.596 120.570 0.195 0.000 2.465 121 I HA 0.562 4.735 4.170 0.005 0.000 0.291 121 I C -1.292 174.953 176.117 0.213 0.000 1.014 121 I CA -0.579 60.803 61.300 0.137 0.000 1.093 121 I CB 1.725 39.762 38.000 0.063 0.000 1.267 121 I HN 0.679 nan 8.210 nan 0.000 0.431 122 Y N 4.956 125.269 120.300 0.023 0.000 2.581 122 Y HA 0.720 5.273 4.550 0.006 0.000 0.337 122 Y C -1.890 174.037 175.900 0.044 0.000 1.108 122 Y CA -1.325 56.793 58.100 0.030 0.000 1.033 122 Y CB 1.222 39.702 38.460 0.034 0.000 1.318 122 Y HN 0.468 nan 8.280 nan 0.000 0.459 123 L N 3.376 124.724 121.223 0.209 0.000 2.322 123 L HA 0.995 5.338 4.340 0.005 0.000 0.279 123 L C -0.716 176.308 176.870 0.257 0.000 1.036 123 L CA -0.555 54.375 54.840 0.149 0.000 0.807 123 L CB 1.272 43.411 42.059 0.134 0.000 1.226 123 L HN 1.036 nan 8.230 nan 0.000 0.433 124 A N 3.059 126.004 122.820 0.207 0.000 2.515 124 A HA 0.915 5.238 4.320 0.005 0.000 0.296 124 A C 0.062 177.752 177.584 0.177 0.000 1.094 124 A CA 0.060 52.236 52.037 0.231 0.000 0.718 124 A CB 1.213 20.403 19.000 0.315 0.000 1.307 124 A HN 1.470 nan 8.150 nan 0.000 0.408 125 G N 0.331 109.215 108.800 0.140 0.000 2.499 125 G HA2 -0.094 3.869 3.960 0.005 0.000 0.232 125 G HA3 -0.094 3.869 3.960 0.005 0.000 0.232 125 G C -0.689 174.272 174.900 0.102 0.000 1.251 125 G CA 0.170 45.342 45.100 0.120 0.000 0.917 125 G HN 0.845 nan 8.290 nan 0.000 0.580 126 D N 2.546 123.019 120.400 0.122 0.000 2.896 126 D HA 0.607 5.250 4.640 0.005 0.000 0.240 126 D C 0.678 176.936 176.300 -0.070 0.000 1.193 126 D CA 1.250 55.271 54.000 0.036 0.000 0.983 126 D CB 0.123 40.946 40.800 0.038 0.000 1.074 126 D HN 1.052 nan 8.370 nan 0.000 0.496 127 A N 0.918 123.657 122.820 -0.135 0.000 2.581 127 A HA 0.815 5.138 4.320 0.005 0.000 0.290 127 A C -0.929 176.555 177.584 -0.166 0.000 1.119 127 A CA -1.041 50.814 52.037 -0.303 0.000 0.670 127 A CB 1.798 20.271 19.000 -0.877 0.000 1.280 127 A HN 0.241 nan 8.150 nan 0.000 0.425 128 R N 0.121 120.521 120.500 -0.167 0.000 2.771 128 R HA 0.800 5.143 4.340 0.005 0.000 0.274 128 R C -1.737 174.476 176.300 -0.145 0.000 0.987 128 R CA -0.775 55.255 56.100 -0.115 0.000 0.908 128 R CB 1.171 31.407 30.300 -0.107 0.000 1.213 128 R HN 0.531 nan 8.270 nan 0.000 0.468 129 L N 1.577 122.733 121.223 -0.112 0.000 2.325 129 L HA 0.376 4.719 4.340 0.005 0.000 0.279 129 L C 1.077 177.861 176.870 -0.143 0.000 1.054 129 L CA -0.450 54.291 54.840 -0.165 0.000 0.804 129 L CB 2.022 44.017 42.059 -0.106 0.000 1.200 129 L HN 1.058 nan 8.230 nan 0.000 0.436 130 T N -1.634 112.815 114.554 -0.175 0.000 2.978 130 T HA 0.227 4.580 4.350 0.005 0.000 0.248 130 T C -0.035 174.731 174.700 0.109 0.000 1.018 130 T CA -0.111 61.974 62.100 -0.026 0.000 1.026 130 T CB 0.248 69.139 68.868 0.039 0.000 1.032 130 T HN 0.409 nan 8.240 nan 0.000 0.485 131 F N -0.196 119.711 119.950 -0.072 0.000 2.686 131 F HA 0.852 5.381 4.527 0.004 0.000 0.311 131 F C -1.935 173.845 175.800 -0.032 0.000 1.128 131 F CA -1.666 56.309 58.000 -0.042 0.000 0.946 131 F CB 1.919 40.897 39.000 -0.036 0.000 1.336 131 F HN -0.011 nan 8.300 nan 0.000 0.457 132 V N 1.996 122.030 119.914 0.199 0.000 2.851 132 V HA 0.660 4.783 4.120 0.005 0.000 0.307 132 V C -1.570 174.642 176.094 0.198 0.000 1.129 132 V CA -0.675 61.663 62.300 0.063 0.000 0.932 132 V CB 2.439 34.258 31.823 -0.007 0.000 1.024 132 V HN 0.956 nan 8.190 nan 0.000 0.426 133 R N 5.100 125.701 120.500 0.168 0.000 2.480 133 R HA 0.692 5.035 4.340 0.005 0.000 0.306 133 R C -1.690 174.654 176.300 0.073 0.000 0.958 133 R CA -0.766 55.417 56.100 0.137 0.000 0.861 133 R CB 2.113 32.515 30.300 0.171 0.000 1.171 133 R HN 0.539 nan 8.270 nan 0.000 0.445 134 L N 3.392 124.649 121.223 0.058 0.000 2.415 134 L HA 0.398 4.741 4.340 0.005 0.000 0.268 134 L C -0.808 176.118 176.870 0.094 0.000 0.984 134 L CA 0.115 54.974 54.840 0.031 0.000 0.853 134 L CB 1.019 43.068 42.059 -0.017 0.000 1.215 134 L HN 0.850 nan 8.230 nan 0.000 0.419 135 E N 0.000 120.286 120.200 0.144 0.000 2.725 135 E HA 0.000 4.353 4.350 0.005 0.000 0.291 135 E CA 0.000 56.490 56.400 0.150 0.000 0.976 135 E CB 0.000 29.769 29.700 0.115 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440