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 2inn_1_L DATA FIRST_RESID 3 DATA SEQUENCE QLVFIVFQDN DDSRYLAEAV XEDNPDAEXQ HQPAXIRIQA EKRLVINRET DATA SEQUENCE XEEKLGRDWD VQEXLINVIS IAGNVDEDDD HFILEWN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.161 176.000 0.269 0.000 1.003 3 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 4 L N 2.806 124.166 121.223 0.228 0.000 2.385 4 L HA 0.691 5.031 4.340 0.000 0.000 0.281 4 L C 0.307 177.432 176.870 0.424 0.000 1.106 4 L CA -1.229 53.780 54.840 0.282 0.000 0.856 4 L CB 0.714 42.881 42.059 0.181 0.000 1.186 4 L HN 0.327 nan 8.230 nan 0.000 0.453 5 V N 2.352 122.465 119.914 0.332 0.000 3.264 5 V HA 0.648 4.768 4.120 0.000 0.000 0.304 5 V C 0.021 176.236 176.094 0.202 0.000 1.086 5 V CA -0.289 62.091 62.300 0.134 0.000 1.090 5 V CB 0.889 32.604 31.823 -0.180 0.000 1.112 5 V HN 0.942 nan 8.190 nan 0.000 0.472 6 F N 0.576 120.524 119.950 -0.002 0.000 3.052 6 F HA 0.875 5.402 4.527 0.000 0.000 0.323 6 F C -1.201 174.556 175.800 -0.072 0.000 1.178 6 F CA -1.278 56.711 58.000 -0.019 0.000 0.892 6 F CB 1.804 40.806 39.000 0.004 0.000 1.416 6 F HN 0.765 nan 8.300 nan 0.000 0.488 7 I N 1.843 122.612 120.570 0.332 0.000 2.750 7 I HA 0.541 4.711 4.170 0.000 0.000 0.283 7 I C -2.019 174.005 176.117 -0.155 0.000 1.464 7 I CA -0.292 60.975 61.300 -0.054 0.000 1.093 7 I CB 1.687 39.554 38.000 -0.222 0.000 1.417 7 I HN 0.652 nan 8.210 nan 0.000 0.424 8 V N 7.206 127.044 119.914 -0.126 0.000 2.617 8 V HA 0.579 4.699 4.120 0.000 0.000 0.298 8 V C -0.390 175.472 176.094 -0.387 0.000 1.048 8 V CA -0.190 62.002 62.300 -0.180 0.000 0.964 8 V CB 1.478 33.289 31.823 -0.019 0.000 1.004 8 V HN 0.550 nan 8.190 nan 0.000 0.466 9 F N 0.282 120.247 119.950 0.025 0.000 2.593 9 F HA 0.484 5.011 4.527 0.000 0.000 0.320 9 F C 0.297 176.096 175.800 -0.002 0.000 1.060 9 F CA -1.059 56.948 58.000 0.011 0.000 0.940 9 F CB 1.302 40.301 39.000 -0.002 0.000 1.268 9 F HN 0.323 nan 8.300 nan 0.000 0.475 10 Q N 1.021 120.959 119.800 0.230 0.000 2.274 10 Q HA -0.016 4.324 4.340 0.000 0.000 0.280 10 Q C -0.615 175.442 176.000 0.095 0.000 1.047 10 Q CA 0.123 55.998 55.803 0.120 0.000 0.907 10 Q CB 0.401 29.194 28.738 0.090 0.000 1.171 10 Q HN 0.459 nan 8.270 nan 0.000 0.381 11 D N 3.122 123.556 120.400 0.058 0.000 2.482 11 D HA -0.010 4.630 4.640 0.000 0.000 0.244 11 D C -0.404 175.908 176.300 0.020 0.000 1.242 11 D CA 0.427 54.445 54.000 0.030 0.000 1.097 11 D CB -0.131 40.688 40.800 0.031 0.000 1.109 11 D HN 0.277 nan 8.370 nan 0.000 0.510 12 N N 1.693 120.396 118.700 0.005 0.000 2.531 12 N HA 0.100 4.840 4.740 0.000 0.000 0.290 12 N C 0.513 176.007 175.510 -0.027 0.000 1.257 12 N CA -0.534 52.518 53.050 0.003 0.000 0.863 12 N CB 1.797 40.295 38.487 0.018 0.000 1.320 12 N HN 0.181 nan 8.380 nan 0.000 0.538 13 D N -0.078 120.323 120.400 0.001 0.000 2.097 13 D HA -0.105 4.535 4.640 0.000 0.000 0.197 13 D C 0.461 176.781 176.300 0.034 0.000 0.984 13 D CA 1.654 55.659 54.000 0.008 0.000 0.826 13 D CB 0.179 41.018 40.800 0.066 0.000 0.973 13 D HN 0.533 nan 8.370 nan 0.000 0.460 14 D N -0.672 119.794 120.400 0.110 0.000 2.178 14 D HA -0.072 4.568 4.640 0.000 0.000 0.202 14 D C 1.874 178.217 176.300 0.073 0.000 0.974 14 D CA 0.740 54.865 54.000 0.207 0.000 0.841 14 D CB -0.061 40.811 40.800 0.120 0.000 0.953 14 D HN 0.053 nan 8.370 nan 0.000 0.478 15 S N -0.312 115.342 115.700 -0.077 0.000 2.453 15 S HA -0.047 4.423 4.470 0.000 0.000 0.231 15 S C 1.740 176.158 174.600 -0.303 0.000 1.005 15 S CA 0.100 58.162 58.200 -0.230 0.000 0.949 15 S CB -0.003 63.114 63.200 -0.138 0.000 0.774 15 S HN 0.195 nan 8.310 nan 0.000 0.510 16 R N 0.046 120.341 120.500 -0.341 0.000 2.103 16 R HA -0.174 4.166 4.340 0.000 0.000 0.242 16 R C 1.518 177.528 176.300 -0.482 0.000 1.142 16 R CA 1.735 57.560 56.100 -0.458 0.000 0.960 16 R CB -0.269 29.630 30.300 -0.668 0.000 0.858 16 R HN 0.466 nan 8.270 nan 0.000 0.439 17 Y N -0.130 120.064 120.300 -0.177 0.000 2.420 17 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 17 Y C 2.023 177.756 175.900 -0.279 0.000 1.119 17 Y CA 0.604 58.582 58.100 -0.203 0.000 1.229 17 Y CB -0.105 38.230 38.460 -0.208 0.000 1.026 17 Y HN 0.005 nan 8.280 nan 0.000 0.554 18 L N -0.950 120.130 121.223 -0.238 0.000 2.131 18 L HA -0.064 4.276 4.340 0.000 0.000 0.206 18 L C 2.624 179.225 176.870 -0.448 0.000 1.087 18 L CA 0.811 55.395 54.840 -0.427 0.000 0.767 18 L CB -0.880 40.780 42.059 -0.665 0.000 0.917 18 L HN 0.182 nan 8.230 nan 0.000 0.441 19 A N 0.430 122.997 122.820 -0.423 0.000 1.829 19 A HA -0.281 4.039 4.320 0.000 0.000 0.216 19 A C 1.926 179.468 177.584 -0.070 0.000 1.207 19 A CA 1.876 53.817 52.037 -0.160 0.000 0.622 19 A CB -0.824 18.108 19.000 -0.112 0.000 0.846 19 A HN 0.379 nan 8.150 nan 0.000 0.447 20 E N -1.146 119.001 120.200 -0.089 0.000 2.520 20 E HA -0.371 3.979 4.350 0.000 0.000 0.248 20 E C 2.038 178.615 176.600 -0.038 0.000 0.958 20 E CA 2.599 58.965 56.400 -0.057 0.000 1.105 20 E CB -0.644 29.017 29.700 -0.066 0.000 1.086 20 E HN 0.646 nan 8.360 nan 0.000 0.523 21 A N 0.450 123.232 122.820 -0.063 0.000 1.985 21 A HA -0.208 4.112 4.320 0.000 0.000 0.223 21 A C 1.620 179.201 177.584 -0.004 0.000 1.189 21 A CA 1.747 53.749 52.037 -0.057 0.000 0.658 21 A CB -0.762 18.160 19.000 -0.130 0.000 0.820 21 A HN 0.210 nan 8.150 nan 0.000 0.464 25 D N 0.931 121.347 120.400 0.026 0.000 2.772 25 D HA 0.212 4.852 4.640 0.000 0.000 0.272 25 D C -0.480 175.842 176.300 0.036 0.000 1.314 25 D CA -0.128 53.889 54.000 0.029 0.000 0.835 25 D CB -0.115 40.704 40.800 0.031 0.000 1.080 25 D HN -0.016 nan 8.370 nan 0.000 0.482 26 N N 1.551 120.274 118.700 0.039 0.000 2.722 26 N HA 0.089 4.829 4.740 0.000 0.000 0.242 26 N C -2.012 173.520 175.510 0.037 0.000 1.398 26 N CA -0.895 52.180 53.050 0.041 0.000 0.755 26 N CB 2.285 40.805 38.487 0.054 0.000 1.268 26 N HN -0.125 nan 8.380 nan 0.000 0.522 27 P HA -0.193 nan 4.420 nan 0.000 0.219 27 P C 0.433 177.751 177.300 0.030 0.000 1.153 27 P CA 1.573 64.689 63.100 0.026 0.000 0.865 27 P CB 0.498 32.211 31.700 0.021 0.000 0.788 28 D N -1.088 119.333 120.400 0.034 0.000 2.324 28 D HA 0.127 4.767 4.640 0.000 0.000 0.212 28 D C 0.995 177.323 176.300 0.047 0.000 0.984 28 D CA 0.181 54.204 54.000 0.038 0.000 0.885 28 D CB -0.599 40.223 40.800 0.036 0.000 0.996 28 D HN 0.064 nan 8.370 nan 0.000 0.505 29 A N 1.731 124.584 122.820 0.055 0.000 2.630 29 A HA 0.034 4.354 4.320 0.000 0.000 0.231 29 A C 0.572 178.195 177.584 0.064 0.000 1.023 29 A CA 0.862 52.939 52.037 0.067 0.000 0.773 29 A CB -0.170 18.877 19.000 0.078 0.000 0.923 29 A HN 0.306 nan 8.150 nan 0.000 0.497 33 H N 0.197 119.270 119.070 0.005 0.000 2.615 33 H HA 0.662 5.218 4.556 0.000 0.000 0.346 33 H C -0.147 175.180 175.328 -0.001 0.000 1.200 33 H CA -0.139 55.913 56.048 0.007 0.000 1.264 33 H CB 1.682 31.448 29.762 0.007 0.000 1.699 33 H HN 0.663 nan 8.280 nan 0.000 0.567 34 Q N -0.592 119.274 119.800 0.110 0.000 2.404 34 Q HA 0.155 4.495 4.340 0.000 0.000 0.417 34 Q C -1.346 174.682 176.000 0.048 0.000 0.524 34 Q CA -0.841 54.998 55.803 0.061 0.000 1.003 34 Q CB 0.023 28.773 28.738 0.019 0.000 0.882 34 Q HN 0.462 nan 8.270 nan 0.000 0.401 35 P HA -0.212 nan 4.420 nan 0.000 0.216 35 P C -0.294 177.023 177.300 0.029 0.000 0.860 35 P CA 1.894 65.007 63.100 0.022 0.000 1.042 35 P CB -0.168 31.540 31.700 0.013 0.000 0.716 39 R N 6.612 127.058 120.500 -0.090 0.000 2.540 39 R HA 0.883 5.223 4.340 0.000 0.000 0.287 39 R C -1.480 174.804 176.300 -0.027 0.000 0.980 39 R CA -0.517 55.540 56.100 -0.072 0.000 0.966 39 R CB 1.321 31.552 30.300 -0.115 0.000 1.106 39 R HN 0.635 nan 8.270 nan 0.000 0.480 40 I N 4.351 124.931 120.570 0.016 0.000 2.571 40 I HA 0.155 4.325 4.170 0.000 0.000 0.286 40 I C -0.805 175.390 176.117 0.130 0.000 1.134 40 I CA -0.677 60.665 61.300 0.070 0.000 1.052 40 I CB 2.173 40.236 38.000 0.105 0.000 1.237 40 I HN 0.726 nan 8.210 nan 0.000 0.435 41 Q N 5.519 125.392 119.800 0.121 0.000 3.105 41 Q HA 1.012 5.352 4.340 0.000 0.000 0.280 41 Q C -0.698 175.378 176.000 0.127 0.000 1.042 41 Q CA -1.011 54.899 55.803 0.178 0.000 0.857 41 Q CB 2.428 31.258 28.738 0.153 0.000 1.468 41 Q HN 0.724 nan 8.270 nan 0.000 0.494 42 A N -0.330 122.570 122.820 0.132 0.000 2.395 42 A HA 0.376 4.696 4.320 0.000 0.000 0.297 42 A C -1.684 175.969 177.584 0.115 0.000 0.966 42 A CA -0.813 51.285 52.037 0.102 0.000 0.570 42 A CB 0.104 19.154 19.000 0.083 0.000 1.447 42 A HN 0.499 nan 8.150 nan 0.000 0.511 43 E N 1.474 121.730 120.200 0.093 0.000 2.220 43 E HA 0.386 4.736 4.350 0.000 0.000 0.272 43 E C 0.443 177.117 176.600 0.122 0.000 1.099 43 E CA 0.786 57.248 56.400 0.103 0.000 0.907 43 E CB -0.167 29.576 29.700 0.073 0.000 1.022 43 E HN 0.553 nan 8.360 nan 0.000 0.428 44 K N 2.002 122.526 120.400 0.207 0.000 3.445 44 K HA -0.292 4.028 4.320 0.000 0.000 0.316 44 K C 0.194 176.841 176.600 0.079 0.000 1.278 44 K CA 1.393 57.832 56.287 0.252 0.000 0.976 44 K CB -0.912 31.692 32.500 0.174 0.000 1.238 44 K HN 0.705 nan 8.250 nan 0.000 0.430 45 R N -0.714 119.801 120.500 0.026 0.000 3.681 45 R HA 0.375 4.715 4.340 0.000 0.000 0.252 45 R C -1.683 174.608 176.300 -0.015 0.000 1.000 45 R CA -0.491 55.584 56.100 -0.042 0.000 1.056 45 R CB 0.855 31.138 30.300 -0.028 0.000 1.243 45 R HN 0.039 nan 8.270 nan 0.000 0.549 46 L N 2.293 123.495 121.223 -0.035 0.000 2.389 46 L HA 0.842 5.182 4.340 0.000 0.000 0.249 46 L C -1.073 175.801 176.870 0.008 0.000 1.083 46 L CA -1.130 53.718 54.840 0.013 0.000 0.876 46 L CB 2.384 44.471 42.059 0.045 0.000 1.489 46 L HN 0.420 nan 8.230 nan 0.000 0.412 47 V N 0.597 120.549 119.914 0.064 0.000 3.242 47 V HA 0.621 4.742 4.120 0.000 0.000 0.298 47 V C -2.019 174.175 176.094 0.167 0.000 1.352 47 V CA -0.436 61.914 62.300 0.082 0.000 1.052 47 V CB 2.572 34.405 31.823 0.016 0.000 1.101 47 V HN 0.588 nan 8.190 nan 0.000 0.446 48 I N 4.364 125.073 120.570 0.233 0.000 2.605 48 I HA 0.469 4.639 4.170 0.000 0.000 0.276 48 I C -0.723 175.574 176.117 0.300 0.000 1.161 48 I CA -0.228 61.236 61.300 0.273 0.000 1.064 48 I CB 1.059 39.276 38.000 0.360 0.000 1.238 48 I HN 0.685 nan 8.210 nan 0.000 0.487 49 N N 6.118 124.941 118.700 0.206 0.000 2.530 49 N HA 0.205 4.945 4.740 0.000 0.000 0.273 49 N C 0.816 176.464 175.510 0.229 0.000 1.173 49 N CA -0.299 52.876 53.050 0.208 0.000 0.967 49 N CB 1.536 40.100 38.487 0.128 0.000 1.109 49 N HN 0.622 nan 8.380 nan 0.000 0.453 50 R N 1.139 121.811 120.500 0.286 0.000 2.115 50 R HA -0.127 4.213 4.340 0.000 0.000 0.230 50 R C 1.069 177.470 176.300 0.167 0.000 1.111 50 R CA 1.257 57.573 56.100 0.361 0.000 0.976 50 R CB 0.157 30.645 30.300 0.313 0.000 0.870 50 R HN 0.489 nan 8.270 nan 0.000 0.445 51 E N 0.299 120.569 120.200 0.116 0.000 2.110 51 E HA -0.064 4.286 4.350 0.000 0.000 0.193 51 E C 0.317 176.928 176.600 0.018 0.000 0.988 51 E CA 0.992 57.430 56.400 0.063 0.000 0.804 51 E CB -0.277 29.459 29.700 0.061 0.000 0.745 51 E HN 0.164 nan 8.360 nan 0.000 0.458 55 E N 2.420 122.584 120.200 -0.059 0.000 2.482 55 E HA -0.033 4.317 4.350 0.000 0.000 0.200 55 E C 0.198 176.756 176.600 -0.070 0.000 1.147 55 E CA 0.719 57.088 56.400 -0.051 0.000 0.912 55 E CB -0.192 29.489 29.700 -0.030 0.000 0.938 55 E HN 0.007 nan 8.360 nan 0.000 0.519 56 K N 0.560 120.893 120.400 -0.111 0.000 3.209 56 K HA 0.347 4.667 4.320 0.000 0.000 0.202 56 K C -0.268 176.206 176.600 -0.210 0.000 1.109 56 K CA -0.037 56.176 56.287 -0.124 0.000 0.968 56 K CB 0.688 33.131 32.500 -0.096 0.000 0.732 56 K HN 0.068 nan 8.250 nan 0.000 0.450 57 L N -1.107 119.995 121.223 -0.201 0.000 4.747 57 L HA 0.104 4.444 4.340 0.000 0.000 0.474 57 L C 0.428 177.205 176.870 -0.155 0.000 0.968 57 L CA 0.014 54.702 54.840 -0.255 0.000 1.822 57 L CB 1.276 43.155 42.059 -0.299 0.000 1.767 57 L HN 0.439 nan 8.230 nan 0.000 0.617 58 G N 2.582 111.319 108.800 -0.105 0.000 2.359 58 G HA2 -0.262 3.698 3.960 0.000 0.000 0.298 58 G HA3 -0.262 3.698 3.960 0.000 0.000 0.298 58 G C 0.001 174.874 174.900 -0.044 0.000 1.030 58 G CA 0.965 46.026 45.100 -0.065 0.000 1.149 58 G HN 0.661 nan 8.290 nan 0.000 0.512 59 R N -1.660 118.824 120.500 -0.026 0.000 3.429 59 R HA 0.251 4.591 4.340 0.000 0.000 0.277 59 R C -1.411 174.913 176.300 0.041 0.000 0.978 59 R CA -0.513 55.589 56.100 0.004 0.000 0.891 59 R CB -0.215 30.087 30.300 0.004 0.000 1.299 59 R HN 0.051 nan 8.270 nan 0.000 0.541 60 D N 0.796 121.233 120.400 0.062 0.000 2.368 60 D HA 0.412 5.052 4.640 0.000 0.000 0.240 60 D C -0.636 175.786 176.300 0.204 0.000 1.169 60 D CA 0.584 54.650 54.000 0.110 0.000 0.906 60 D CB 0.472 41.314 40.800 0.071 0.000 1.187 60 D HN 0.553 nan 8.370 nan 0.000 0.435 61 W N 0.938 122.221 121.300 -0.029 0.000 3.479 61 W HA 0.241 4.901 4.660 0.000 0.000 0.304 61 W C -2.166 174.339 176.519 -0.024 0.000 1.243 61 W CA -0.733 56.593 57.345 -0.032 0.000 1.202 61 W CB 1.338 30.774 29.460 -0.040 0.000 1.346 61 W HN 0.441 nan 8.180 nan 0.000 0.539 62 D N 3.788 123.834 120.400 -0.590 0.000 2.342 62 D HA 0.248 4.888 4.640 0.000 0.000 0.243 62 D C 1.315 176.794 176.300 -1.368 0.000 1.019 62 D CA -0.183 53.355 54.000 -0.769 0.000 0.864 62 D CB 2.007 42.606 40.800 -0.335 0.000 1.315 62 D HN 0.591 nan 8.370 nan 0.000 0.468 63 V N 1.921 121.181 119.914 -1.090 0.000 2.285 63 V HA -0.459 3.661 4.120 0.000 0.000 0.259 63 V C 2.305 178.022 176.094 -0.628 0.000 1.088 63 V CA 2.564 64.426 62.300 -0.729 0.000 1.098 63 V CB -1.826 29.855 31.823 -0.237 0.000 0.738 63 V HN 0.718 nan 8.190 nan 0.000 0.461 64 Q N 0.395 119.920 119.800 -0.459 0.000 2.308 64 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 64 Q C 1.297 177.117 176.000 -0.299 0.000 0.985 64 Q CA 1.396 57.018 55.803 -0.301 0.000 0.881 64 Q CB -0.235 28.376 28.738 -0.212 0.000 0.917 64 Q HN 0.821 nan 8.270 nan 0.000 0.443 68 I N 1.849 122.412 120.570 -0.011 0.000 2.227 68 I HA -0.307 3.863 4.170 0.000 0.000 0.250 68 I C 1.654 177.804 176.117 0.054 0.000 1.087 68 I CA 2.639 63.951 61.300 0.020 0.000 1.352 68 I CB -0.150 37.863 38.000 0.021 0.000 1.043 68 I HN 0.625 nan 8.210 nan 0.000 0.425 69 N N -0.678 118.080 118.700 0.096 0.000 2.257 69 N HA 0.126 4.866 4.740 0.000 0.000 0.200 69 N C 0.104 175.749 175.510 0.225 0.000 1.163 69 N CA 0.253 53.389 53.050 0.144 0.000 0.891 69 N CB 0.659 39.231 38.487 0.143 0.000 1.067 69 N HN 0.212 nan 8.380 nan 0.000 0.497 70 V N 2.254 122.299 119.914 0.220 0.000 2.458 70 V HA 0.002 4.122 4.120 0.000 0.000 0.287 70 V C 1.287 177.409 176.094 0.047 0.000 1.009 70 V CA 0.086 62.455 62.300 0.115 0.000 1.091 70 V CB -0.154 31.684 31.823 0.024 0.000 0.960 70 V HN -0.031 nan 8.190 nan 0.000 0.476 71 I N 5.586 126.175 120.570 0.030 0.000 2.146 71 I HA 0.034 4.204 4.170 0.000 0.000 0.231 71 I C 1.363 177.493 176.117 0.023 0.000 1.063 71 I CA 1.655 62.974 61.300 0.033 0.000 1.340 71 I CB -0.174 37.847 38.000 0.034 0.000 1.100 71 I HN 0.710 nan 8.210 nan 0.000 0.403 72 S N -0.405 115.310 115.700 0.026 0.000 2.503 72 S HA 0.574 5.044 4.470 0.000 0.000 0.301 72 S C -0.331 174.259 174.600 -0.016 0.000 1.087 72 S CA -0.749 57.483 58.200 0.053 0.000 1.042 72 S CB 0.714 64.018 63.200 0.173 0.000 1.043 72 S HN 0.149 nan 8.310 nan 0.000 0.489 73 I N 2.288 122.793 120.570 -0.108 0.000 3.842 73 I HA 0.826 4.996 4.170 0.000 0.000 0.273 73 I C -0.391 175.304 176.117 -0.703 0.000 1.348 73 I CA -0.642 60.499 61.300 -0.264 0.000 0.948 73 I CB 1.795 39.715 38.000 -0.133 0.000 1.534 73 I HN 0.807 nan 8.210 nan 0.000 0.656 74 A N 1.480 123.842 122.820 -0.764 0.000 2.528 74 A HA 0.589 4.909 4.320 0.000 0.000 0.306 74 A C -0.567 176.641 177.584 -0.626 0.000 1.042 74 A CA 0.224 51.744 52.037 -0.863 0.000 0.950 74 A CB 0.277 18.125 19.000 -1.921 0.000 1.374 74 A HN 1.349 nan 8.150 nan 0.000 0.387 75 G N 1.691 110.096 108.800 -0.658 0.000 2.392 75 G HA2 0.134 4.094 3.960 0.000 0.000 0.677 75 G HA3 0.134 4.094 3.960 0.000 0.000 0.677 75 G C -1.067 173.434 174.900 -0.665 0.000 1.334 75 G CA -0.711 43.750 45.100 -1.066 0.000 0.961 75 G HN 0.982 nan 8.290 nan 0.000 0.616 76 N N -0.879 117.433 118.700 -0.646 0.000 2.525 76 N HA 0.391 5.131 4.740 0.000 0.000 0.271 76 N C -0.090 175.219 175.510 -0.335 0.000 1.194 76 N CA -0.137 52.706 53.050 -0.345 0.000 0.964 76 N CB 2.077 40.425 38.487 -0.231 0.000 1.126 76 N HN 0.394 nan 8.380 nan 0.000 0.452 77 V N 1.256 121.012 119.914 -0.263 0.000 2.472 77 V HA 0.134 4.254 4.120 0.000 0.000 0.290 77 V C 0.063 176.003 176.094 -0.257 0.000 1.037 77 V CA -0.422 61.683 62.300 -0.324 0.000 0.908 77 V CB 1.576 33.238 31.823 -0.268 0.000 0.985 77 V HN 0.606 nan 8.190 nan 0.000 0.454 78 D N 3.788 124.004 120.400 -0.308 0.000 2.408 78 D HA 0.218 4.858 4.640 0.000 0.000 0.261 78 D C -0.498 175.754 176.300 -0.079 0.000 1.190 78 D CA -0.270 53.647 54.000 -0.138 0.000 0.910 78 D CB 1.062 41.817 40.800 -0.075 0.000 1.097 78 D HN 0.477 nan 8.370 nan 0.000 0.522 79 E N 2.177 122.335 120.200 -0.071 0.000 2.231 79 E HA 0.364 4.714 4.350 0.000 0.000 0.277 79 E C -0.831 175.739 176.600 -0.049 0.000 0.999 79 E CA -0.306 56.090 56.400 -0.007 0.000 0.827 79 E CB 1.781 31.496 29.700 0.025 0.000 1.101 79 E HN 0.450 nan 8.360 nan 0.000 0.393 80 D N 0.834 121.188 120.400 -0.077 0.000 2.958 80 D HA 0.223 4.863 4.640 0.000 0.000 0.306 80 D C -0.278 175.948 176.300 -0.123 0.000 1.226 80 D CA -0.366 53.516 54.000 -0.198 0.000 1.032 80 D CB 0.771 41.242 40.800 -0.549 0.000 1.400 80 D HN 0.220 nan 8.370 nan 0.000 0.587 81 D N -0.777 119.541 120.400 -0.137 0.000 2.392 81 D HA 0.089 4.729 4.640 0.000 0.000 0.206 81 D C 0.243 176.507 176.300 -0.060 0.000 1.046 81 D CA 0.568 54.515 54.000 -0.089 0.000 0.865 81 D CB 0.509 41.270 40.800 -0.066 0.000 0.969 81 D HN 0.171 nan 8.370 nan 0.000 0.509 82 D N -0.912 119.419 120.400 -0.114 0.000 2.455 82 D HA 0.047 4.687 4.640 0.000 0.000 0.228 82 D C 0.832 177.177 176.300 0.075 0.000 1.070 82 D CA 0.420 54.407 54.000 -0.022 0.000 0.881 82 D CB 0.868 41.662 40.800 -0.011 0.000 1.087 82 D HN 0.423 nan 8.370 nan 0.000 0.498 83 H N -2.454 116.687 119.070 0.119 0.000 2.966 83 H HA 0.409 4.965 4.556 0.000 0.000 0.330 83 H C -1.565 173.909 175.328 0.244 0.000 1.292 83 H CA -0.918 55.230 56.048 0.166 0.000 1.127 83 H CB 1.103 30.929 29.762 0.107 0.000 1.863 83 H HN -0.182 nan 8.280 nan 0.000 0.543 84 F N 1.870 121.989 119.950 0.281 0.000 2.686 84 F HA 0.399 4.926 4.527 0.000 0.000 0.365 84 F C -0.968 174.895 175.800 0.106 0.000 1.196 84 F CA -0.570 57.532 58.000 0.170 0.000 1.198 84 F CB 0.291 39.378 39.000 0.145 0.000 1.454 84 F HN 0.348 nan 8.300 nan 0.000 0.539 85 I N 4.824 125.329 120.570 -0.109 0.000 2.395 85 I HA 0.292 4.462 4.170 0.000 0.000 0.289 85 I C -0.643 175.275 176.117 -0.333 0.000 1.023 85 I CA -0.456 60.729 61.300 -0.191 0.000 1.350 85 I CB 1.314 39.185 38.000 -0.215 0.000 1.409 85 I HN 0.359 nan 8.210 nan 0.000 0.507 86 L N 7.284 128.338 121.223 -0.281 0.000 2.376 86 L HA 0.547 4.887 4.340 0.000 0.000 0.275 86 L C -0.546 176.109 176.870 -0.359 0.000 0.987 86 L CA -0.062 54.565 54.840 -0.356 0.000 0.828 86 L CB 1.345 43.235 42.059 -0.282 0.000 1.249 86 L HN 0.843 nan 8.230 nan 0.000 0.409 87 E N 2.545 122.453 120.200 -0.486 0.000 2.432 87 E HA 0.291 4.641 4.350 0.000 0.000 0.279 87 E C -2.058 174.181 176.600 -0.602 0.000 1.099 87 E CA -1.015 55.091 56.400 -0.490 0.000 0.859 87 E CB 0.817 30.387 29.700 -0.218 0.000 1.402 87 E HN 0.364 nan 8.360 nan 0.000 0.451 88 W N 1.125 122.401 121.300 -0.040 0.000 2.570 88 W HA 0.410 5.070 4.660 0.000 0.000 0.337 88 W C 0.650 177.153 176.519 -0.027 0.000 1.067 88 W CA -0.671 56.655 57.345 -0.032 0.000 1.229 88 W CB 1.026 30.474 29.460 -0.020 0.000 1.355 88 W HN 0.613 nan 8.180 nan 0.000 0.555 89 N N 0.000 118.821 118.700 0.202 0.000 1.763 89 N HA 0.000 4.740 4.740 0.000 0.000 0.220 89 N CA 0.000 53.113 53.050 0.104 0.000 0.885 89 N CB 0.000 38.536 38.487 0.081 0.000 1.341 89 N HN 0.000 nan 8.380 nan 0.000 0.667