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 2waq_1_H DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLSIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.137 176.117 0.033 0.000 0.000 9 I CA 0.000 61.309 61.300 0.015 0.000 0.000 9 I CB 0.000 38.006 38.000 0.010 0.000 0.000 10 D N 6.733 127.160 120.400 0.044 0.000 4.621 10 D HA -0.092 4.548 4.640 0.000 0.000 0.241 10 D C -2.152 174.233 176.300 0.141 0.000 1.065 10 D CA 0.275 54.322 54.000 0.079 0.000 1.247 10 D CB 0.359 41.218 40.800 0.098 0.000 0.793 10 D HN 0.403 nan 8.370 nan 0.000 0.391 11 P HA 0.195 nan 4.420 nan 0.000 0.241 11 P C 0.211 177.559 177.300 0.079 0.000 1.783 11 P CA -0.403 62.782 63.100 0.141 0.000 1.052 11 P CB 0.337 32.069 31.700 0.054 0.000 1.594 12 R N 0.392 120.886 120.500 -0.009 0.000 2.983 12 R HA 0.179 4.519 4.340 0.000 0.000 0.241 12 R C 0.751 176.743 176.300 -0.513 0.000 1.202 12 R CA -1.145 54.829 56.100 -0.211 0.000 1.080 12 R CB -0.809 29.387 30.300 -0.172 0.000 1.019 12 R HN 0.109 nan 8.270 nan 0.000 0.527 13 I N 3.241 123.557 120.570 -0.424 0.000 3.209 13 I HA -0.186 3.984 4.170 0.000 0.000 0.288 13 I C -0.578 175.271 176.117 -0.447 0.000 1.182 13 I CA 1.070 62.183 61.300 -0.311 0.000 1.472 13 I CB -0.619 37.293 38.000 -0.146 0.000 1.515 13 I HN 0.223 nan 8.210 nan 0.000 0.646 14 H N 7.323 126.438 119.070 0.074 0.000 2.974 14 H HA 0.146 4.702 4.556 0.000 0.000 0.285 14 H C 0.199 175.635 175.328 0.180 0.000 1.227 14 H CA -0.404 55.705 56.048 0.102 0.000 1.569 14 H CB 0.157 29.964 29.762 0.076 0.000 1.648 14 H HN 0.638 nan 8.280 nan 0.000 0.521 15 Y N 1.697 122.063 120.300 0.111 0.000 2.765 15 Y HA -0.509 4.041 4.550 -0.000 0.000 0.475 15 Y C 0.779 176.709 175.900 0.050 0.000 1.123 15 Y CA 2.770 60.910 58.100 0.068 0.000 2.832 15 Y CB -1.373 37.124 38.460 0.063 0.000 1.104 15 Y HN 0.396 nan 8.280 nan 0.000 0.602 16 L N 0.075 121.258 121.223 -0.066 0.000 2.202 16 L HA 0.246 4.586 4.340 0.000 0.000 0.205 16 L C 1.277 178.114 176.870 -0.054 0.000 1.083 16 L CA 1.211 55.937 54.840 -0.190 0.000 0.790 16 L CB -0.554 41.423 42.059 -0.137 0.000 0.942 16 L HN 0.252 nan 8.230 nan 0.000 0.452 17 V N 3.820 123.748 119.914 0.024 0.000 2.446 17 V HA 0.196 4.316 4.120 0.000 0.000 0.276 17 V C -1.655 174.471 176.094 0.053 0.000 1.030 17 V CA -1.632 60.700 62.300 0.054 0.000 1.033 17 V CB 0.343 32.206 31.823 0.066 0.000 0.993 17 V HN 0.058 nan 8.190 nan 0.000 0.477 18 P HA 0.246 nan 4.420 nan 0.000 0.277 18 P C -1.063 176.307 177.300 0.116 0.000 1.276 18 P CA -0.475 62.644 63.100 0.033 0.000 0.788 18 P CB 0.709 32.379 31.700 -0.050 0.000 1.114 19 K N 0.441 120.865 120.400 0.040 0.000 2.211 19 K HA 0.341 4.661 4.320 0.000 0.000 0.275 19 K C -0.460 176.168 176.600 0.047 0.000 1.024 19 K CA -0.420 55.919 56.287 0.087 0.000 0.887 19 K CB 0.384 32.899 32.500 0.025 0.000 1.084 19 K HN 0.523 nan 8.250 nan 0.000 0.463 20 H N 1.256 120.320 119.070 -0.010 0.000 2.457 20 H HA 0.300 4.856 4.556 0.000 0.000 0.335 20 H C -0.674 174.661 175.328 0.011 0.000 1.115 20 H CA -0.471 55.579 56.048 0.003 0.000 1.219 20 H CB 1.293 31.059 29.762 0.008 0.000 1.471 20 H HN 0.443 nan 8.280 nan 0.000 0.491 21 E N 1.457 121.727 120.200 0.117 0.000 2.256 21 E HA 0.366 4.716 4.350 0.000 0.000 0.268 21 E C -0.830 175.825 176.600 0.092 0.000 0.877 21 E CA -0.938 55.513 56.400 0.086 0.000 0.757 21 E CB 2.729 32.465 29.700 0.061 0.000 1.183 21 E HN 0.233 nan 8.360 nan 0.000 0.418 22 V N 3.747 123.704 119.914 0.073 0.000 2.614 22 V HA 0.143 4.263 4.120 0.000 0.000 0.291 22 V C 0.241 176.372 176.094 0.061 0.000 1.049 22 V CA -0.293 62.045 62.300 0.063 0.000 1.038 22 V CB 0.290 32.136 31.823 0.040 0.000 0.980 22 V HN 0.548 nan 8.190 nan 0.000 0.481 23 L N 3.587 124.848 121.223 0.065 0.000 2.312 23 L HA 0.368 4.708 4.340 0.000 0.000 0.281 23 L C 0.616 177.511 176.870 0.042 0.000 1.070 23 L CA 0.032 54.908 54.840 0.060 0.000 0.805 23 L CB 1.640 43.739 42.059 0.067 0.000 1.174 23 L HN 0.671 nan 8.230 nan 0.000 0.434 24 S N 3.007 118.731 115.700 0.039 0.000 2.565 24 S HA 0.171 4.641 4.470 0.000 0.000 0.276 24 S C 1.574 176.197 174.600 0.038 0.000 1.326 24 S CA -0.729 57.490 58.200 0.032 0.000 1.045 24 S CB 1.042 64.260 63.200 0.028 0.000 0.918 24 S HN 0.398 nan 8.310 nan 0.000 0.505 25 I N 2.399 122.988 120.570 0.032 0.000 2.236 25 I HA -0.226 3.944 4.170 0.000 0.000 0.249 25 I C 1.841 177.993 176.117 0.058 0.000 1.102 25 I CA 1.531 62.856 61.300 0.042 0.000 1.365 25 I CB -1.136 36.877 38.000 0.021 0.000 1.051 25 I HN 0.649 nan 8.210 nan 0.000 0.420 26 D N 0.884 121.306 120.400 0.036 0.000 2.084 26 D HA -0.216 4.424 4.640 0.000 0.000 0.194 26 D C 1.943 178.300 176.300 0.095 0.000 0.990 26 D CA 1.779 55.802 54.000 0.038 0.000 0.826 26 D CB -0.141 40.668 40.800 0.015 0.000 0.971 26 D HN 0.646 nan 8.370 nan 0.000 0.453 27 E N 0.991 121.234 120.200 0.072 0.000 2.230 27 E HA 0.104 4.454 4.350 0.000 0.000 0.192 27 E C 1.951 178.578 176.600 0.045 0.000 0.987 27 E CA 0.580 57.020 56.400 0.066 0.000 0.841 27 E CB -0.034 29.695 29.700 0.049 0.000 0.783 27 E HN 0.109 nan 8.360 nan 0.000 0.481 28 A N 0.758 123.604 122.820 0.044 0.000 2.066 28 A HA -0.101 4.219 4.320 0.000 0.000 0.218 28 A C 1.900 179.492 177.584 0.014 0.000 1.157 28 A CA 0.900 52.934 52.037 -0.006 0.000 0.670 28 A CB -0.741 18.268 19.000 0.016 0.000 0.804 28 A HN 0.508 nan 8.150 nan 0.000 0.453 29 Y N 0.447 120.726 120.300 -0.035 0.000 2.184 29 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 29 Y C 2.207 178.086 175.900 -0.035 0.000 1.129 29 Y CA 2.188 60.272 58.100 -0.027 0.000 1.144 29 Y CB -0.207 38.246 38.460 -0.013 0.000 0.995 29 Y HN 0.209 nan 8.280 nan 0.000 0.513 30 K N 0.200 120.598 120.400 -0.004 0.000 2.209 30 K HA -0.121 4.199 4.320 0.000 0.000 0.204 30 K C 1.848 178.355 176.600 -0.155 0.000 1.048 30 K CA 1.475 57.708 56.287 -0.089 0.000 0.940 30 K CB -0.226 32.305 32.500 0.053 0.000 0.729 30 K HN 0.452 nan 8.250 nan 0.000 0.451 31 I N 0.508 120.984 120.570 -0.157 0.000 2.233 31 I HA -0.266 3.904 4.170 0.000 0.000 0.243 31 I C 1.996 177.984 176.117 -0.215 0.000 1.093 31 I CA 0.925 62.105 61.300 -0.199 0.000 1.380 31 I CB -0.123 37.677 38.000 -0.334 0.000 1.067 31 I HN 0.112 nan 8.210 nan 0.000 0.413 32 L N 0.650 121.733 121.223 -0.233 0.000 2.083 32 L HA -0.237 4.103 4.340 0.000 0.000 0.209 32 L C 2.605 179.343 176.870 -0.219 0.000 1.083 32 L CA 1.454 56.173 54.840 -0.201 0.000 0.752 32 L CB -0.479 41.483 42.059 -0.162 0.000 0.899 32 L HN 0.224 nan 8.230 nan 0.000 0.433 33 K N -0.262 119.940 120.400 -0.330 0.000 2.103 33 K HA -0.156 4.164 4.320 0.000 0.000 0.204 33 K C 2.052 178.550 176.600 -0.169 0.000 1.052 33 K CA 0.931 57.045 56.287 -0.289 0.000 0.945 33 K CB 0.139 32.379 32.500 -0.432 0.000 0.722 33 K HN 0.202 nan 8.250 nan 0.000 0.443 34 E N 0.670 120.780 120.200 -0.151 0.000 2.106 34 E HA -0.137 4.213 4.350 0.000 0.000 0.192 34 E C 1.959 178.517 176.600 -0.071 0.000 0.984 34 E CA 0.899 57.245 56.400 -0.090 0.000 0.806 34 E CB 0.074 29.732 29.700 -0.071 0.000 0.750 34 E HN 0.358 nan 8.360 nan 0.000 0.458 35 L N -0.500 120.673 121.223 -0.082 0.000 2.418 35 L HA 0.059 4.399 4.340 0.000 0.000 0.218 35 L C 1.272 178.106 176.870 -0.060 0.000 1.125 35 L CA 0.482 55.286 54.840 -0.059 0.000 0.835 35 L CB -0.203 41.821 42.059 -0.057 0.000 0.953 35 L HN 0.184 nan 8.230 nan 0.000 0.454 36 G N 2.000 110.753 108.800 -0.078 0.000 2.295 36 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 36 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 36 G C -0.018 174.848 174.900 -0.057 0.000 1.055 36 G CA 0.711 45.770 45.100 -0.068 0.000 0.922 36 G HN 0.508 nan 8.290 nan 0.000 0.503 37 I N -4.020 116.512 120.570 -0.063 0.000 2.934 37 I HA 0.793 4.963 4.170 0.000 0.000 0.306 37 I C 0.275 176.363 176.117 -0.048 0.000 1.110 37 I CA -1.941 59.329 61.300 -0.051 0.000 1.019 37 I CB 1.471 39.444 38.000 -0.046 0.000 1.227 37 I HN -0.005 nan 8.210 nan 0.000 0.434 38 R N 2.986 123.462 120.500 -0.040 0.000 2.641 38 R HA 0.274 4.614 4.340 0.000 0.000 0.269 38 R C -1.667 174.603 176.300 -0.050 0.000 1.074 38 R CA -1.382 54.694 56.100 -0.040 0.000 1.133 38 R CB 0.377 30.652 30.300 -0.042 0.000 1.029 38 R HN 0.521 nan 8.270 nan 0.000 0.488 39 P HA -0.091 nan 4.420 nan 0.000 0.230 39 P C -0.020 177.114 177.300 -0.275 0.000 1.158 39 P CA 1.053 64.124 63.100 -0.049 0.000 0.769 39 P CB 0.325 32.091 31.700 0.110 0.000 0.807 40 E N 0.040 120.064 120.200 -0.293 0.000 2.347 40 E HA -0.095 4.255 4.350 0.000 0.000 0.196 40 E C 1.355 178.000 176.600 0.075 0.000 1.008 40 E CA 0.740 57.058 56.400 -0.137 0.000 0.852 40 E CB -0.524 29.133 29.700 -0.073 0.000 0.783 40 E HN 0.430 nan 8.360 nan 0.000 0.505 41 Q N 0.207 119.987 119.800 -0.034 0.000 2.244 41 Q HA 0.240 4.580 4.340 0.000 0.000 0.239 41 Q C -0.570 175.365 176.000 -0.109 0.000 0.890 41 Q CA -0.068 55.681 55.803 -0.090 0.000 0.964 41 Q CB 0.217 28.914 28.738 -0.068 0.000 1.076 41 Q HN 0.181 nan 8.270 nan 0.000 0.447 42 L N -0.922 120.244 121.223 -0.095 0.000 2.319 42 L HA 0.362 4.702 4.340 0.000 0.000 0.267 42 L C -1.686 175.051 176.870 -0.222 0.000 1.011 42 L CA -2.385 52.433 54.840 -0.036 0.000 0.818 42 L CB 1.451 43.614 42.059 0.175 0.000 1.316 42 L HN -0.097 nan 8.230 nan 0.000 0.432 43 P HA -0.166 nan 4.420 nan 0.000 0.218 43 P C -1.196 176.146 177.300 0.070 0.000 1.146 43 P CA 0.811 63.854 63.100 -0.095 0.000 0.820 43 P CB 0.032 31.736 31.700 0.006 0.000 0.778 44 W N -2.827 118.545 121.300 0.119 0.000 3.078 44 W HA -0.128 4.532 4.660 0.000 0.000 0.460 44 W C -0.388 176.195 176.519 0.105 0.000 1.864 44 W CA -0.940 56.489 57.345 0.140 0.000 0.459 44 W CB -1.827 27.708 29.460 0.124 0.000 2.859 44 W HN -0.155 nan 8.180 nan 0.000 0.416 45 I N 2.737 123.491 120.570 0.307 0.000 2.569 45 I HA 0.294 4.464 4.170 0.000 0.000 0.290 45 I C 0.828 176.998 176.117 0.089 0.000 1.088 45 I CA -1.246 60.160 61.300 0.176 0.000 1.047 45 I CB 1.669 39.758 38.000 0.148 0.000 1.237 45 I HN 0.169 nan 8.210 nan 0.000 0.421 46 R N 3.164 123.706 120.500 0.070 0.000 2.679 46 R HA 0.203 4.543 4.340 0.000 0.000 0.268 46 R C 1.036 177.332 176.300 -0.007 0.000 1.044 46 R CA 0.242 56.352 56.100 0.018 0.000 1.105 46 R CB 0.843 31.158 30.300 0.026 0.000 0.989 46 R HN 0.814 nan 8.270 nan 0.000 0.447 47 A N 1.811 124.612 122.820 -0.032 0.000 1.969 47 A HA -0.121 4.199 4.320 0.000 0.000 0.218 47 A C 1.965 179.535 177.584 -0.025 0.000 1.169 47 A CA 1.413 53.428 52.037 -0.037 0.000 0.635 47 A CB -0.097 18.873 19.000 -0.049 0.000 0.810 47 A HN 0.702 nan 8.150 nan 0.000 0.445 48 S N -0.136 115.555 115.700 -0.016 0.000 2.428 48 S HA -0.054 4.416 4.470 0.000 0.000 0.230 48 S C 0.687 175.282 174.600 -0.008 0.000 1.014 48 S CA 0.438 58.632 58.200 -0.010 0.000 0.957 48 S CB -0.404 62.793 63.200 -0.004 0.000 0.784 48 S HN 0.710 nan 8.310 nan 0.000 0.499 49 D N 2.391 122.788 120.400 -0.004 0.000 2.531 49 D HA 0.005 4.645 4.640 0.000 0.000 0.239 49 D C -1.205 175.080 176.300 -0.026 0.000 1.144 49 D CA -1.362 52.635 54.000 -0.005 0.000 0.869 49 D CB 0.853 41.657 40.800 0.006 0.000 1.160 49 D HN 0.045 nan 8.370 nan 0.000 0.484 50 P HA -0.201 nan 4.420 nan 0.000 0.217 50 P C 1.359 178.621 177.300 -0.062 0.000 1.148 50 P CA 0.739 63.820 63.100 -0.031 0.000 0.828 50 P CB 0.189 31.880 31.700 -0.015 0.000 0.783 51 V N 0.841 120.686 119.914 -0.115 0.000 2.323 51 V HA -0.168 3.952 4.120 0.000 0.000 0.244 51 V C 2.830 178.830 176.094 -0.157 0.000 1.041 51 V CA 2.115 64.287 62.300 -0.214 0.000 1.025 51 V CB -1.772 29.746 31.823 -0.508 0.000 0.656 51 V HN 0.101 nan 8.190 nan 0.000 0.451 52 A N -0.315 122.439 122.820 -0.109 0.000 2.019 52 A HA -0.165 4.155 4.320 0.000 0.000 0.219 52 A C 2.362 179.919 177.584 -0.044 0.000 1.164 52 A CA 1.248 53.250 52.037 -0.058 0.000 0.644 52 A CB -0.401 18.578 19.000 -0.035 0.000 0.805 52 A HN 0.401 nan 8.150 nan 0.000 0.449 53 R N -0.725 119.749 120.500 -0.043 0.000 2.073 53 R HA -0.044 4.296 4.340 0.000 0.000 0.229 53 R C 2.500 178.784 176.300 -0.028 0.000 1.120 53 R CA 1.401 57.484 56.100 -0.030 0.000 0.967 53 R CB -0.784 29.502 30.300 -0.023 0.000 0.862 53 R HN 0.552 nan 8.270 nan 0.000 0.436 54 S N 0.735 116.413 115.700 -0.037 0.000 2.387 54 S HA -0.057 4.413 4.470 0.000 0.000 0.226 54 S C 1.789 176.374 174.600 -0.025 0.000 1.026 54 S CA 0.549 58.732 58.200 -0.029 0.000 0.972 54 S CB 0.014 63.193 63.200 -0.035 0.000 0.814 54 S HN 0.165 nan 8.310 nan 0.000 0.477 55 I N 2.014 122.564 120.570 -0.034 0.000 3.251 55 I HA 0.171 4.341 4.170 0.000 0.000 0.277 55 I C -0.446 175.666 176.117 -0.009 0.000 1.268 55 I CA 0.272 61.562 61.300 -0.016 0.000 1.449 55 I CB -0.314 37.681 38.000 -0.009 0.000 1.083 55 I HN 0.216 nan 8.210 nan 0.000 0.464 56 N N 1.720 120.410 118.700 -0.016 0.000 2.501 56 N HA -0.170 4.570 4.740 0.000 0.000 0.291 56 N C -0.633 174.869 175.510 -0.013 0.000 1.304 56 N CA 0.967 54.008 53.050 -0.014 0.000 0.686 56 N CB -0.990 37.491 38.487 -0.010 0.000 0.924 56 N HN 0.391 nan 8.380 nan 0.000 0.533 57 A N 1.926 124.734 122.820 -0.020 0.000 2.356 57 A HA 0.586 4.906 4.320 0.000 0.000 0.310 57 A C 0.127 177.686 177.584 -0.042 0.000 1.075 57 A CA -0.886 51.137 52.037 -0.024 0.000 0.746 57 A CB 1.204 20.195 19.000 -0.015 0.000 1.221 57 A HN 0.290 nan 8.150 nan 0.000 0.443 58 K N 2.156 122.527 120.400 -0.049 0.000 2.355 58 K HA 0.330 4.650 4.320 0.000 0.000 0.270 58 K C -2.395 174.140 176.600 -0.107 0.000 1.003 58 K CA -1.295 54.953 56.287 -0.065 0.000 0.957 58 K CB 0.243 32.709 32.500 -0.057 0.000 0.939 58 K HN 0.311 nan 8.250 nan 0.000 0.482 59 P HA 0.031 nan 4.420 nan 0.000 0.238 59 P C 0.009 177.169 177.300 -0.233 0.000 1.729 59 P CA 0.287 63.281 63.100 -0.177 0.000 1.055 59 P CB 0.142 31.767 31.700 -0.125 0.000 1.980 60 G N 0.216 108.837 108.800 -0.298 0.000 4.178 60 G HA2 -0.049 3.911 3.960 0.000 0.000 0.188 60 G HA3 -0.049 3.911 3.960 0.000 0.000 0.188 60 G C -0.376 174.371 174.900 -0.255 0.000 0.968 60 G CA -0.345 44.583 45.100 -0.288 0.000 0.965 60 G HN 0.219 nan 8.290 nan 0.000 0.396 61 D N 1.495 121.799 120.400 -0.159 0.000 2.399 61 D HA 0.406 5.046 4.640 0.000 0.000 0.241 61 D C 0.742 176.989 176.300 -0.088 0.000 1.133 61 D CA 0.087 54.039 54.000 -0.081 0.000 0.890 61 D CB 1.491 42.268 40.800 -0.039 0.000 1.201 61 D HN 0.588 nan 8.370 nan 0.000 0.432 62 I N -0.901 119.671 120.570 0.004 0.000 2.315 62 I HA 0.388 4.558 4.170 0.000 0.000 0.291 62 I C -0.297 175.887 176.117 0.112 0.000 1.006 62 I CA -0.891 60.454 61.300 0.075 0.000 1.265 62 I CB 0.693 38.780 38.000 0.146 0.000 1.387 62 I HN 0.032 nan 8.210 nan 0.000 0.475 63 I N 6.091 126.744 120.570 0.138 0.000 2.634 63 I HA 0.254 4.424 4.170 0.000 0.000 0.284 63 I C 0.492 176.736 176.117 0.211 0.000 1.124 63 I CA 0.342 61.739 61.300 0.161 0.000 1.417 63 I CB 0.642 38.750 38.000 0.180 0.000 1.396 63 I HN 0.694 nan 8.210 nan 0.000 0.571 64 R N 6.518 127.122 120.500 0.173 0.000 2.393 64 R HA 0.639 4.979 4.340 0.000 0.000 0.315 64 R C -1.643 174.626 176.300 -0.052 0.000 0.952 64 R CA -0.636 55.553 56.100 0.148 0.000 0.842 64 R CB 0.700 31.142 30.300 0.237 0.000 1.163 64 R HN 0.494 nan 8.270 nan 0.000 0.450 65 I N 6.081 126.526 120.570 -0.207 0.000 2.339 65 I HA 0.334 4.504 4.170 0.000 0.000 0.290 65 I C -0.191 175.777 176.117 -0.247 0.000 0.994 65 I CA -0.373 60.734 61.300 -0.322 0.000 1.191 65 I CB 1.741 39.478 38.000 -0.438 0.000 1.343 65 I HN 0.486 nan 8.210 nan 0.000 0.458 66 I N 6.973 127.436 120.570 -0.177 0.000 2.312 66 I HA 0.457 4.627 4.170 0.000 0.000 0.290 66 I C 0.007 176.061 176.117 -0.105 0.000 1.008 66 I CA -0.566 60.663 61.300 -0.119 0.000 1.226 66 I CB 0.595 38.555 38.000 -0.067 0.000 1.371 66 I HN 0.652 nan 8.210 nan 0.000 0.468 67 R N 4.745 125.189 120.500 -0.093 0.000 2.670 67 R HA 0.566 4.906 4.340 0.000 0.000 0.289 67 R C -1.038 175.236 176.300 -0.043 0.000 0.965 67 R CA -1.122 54.935 56.100 -0.072 0.000 0.899 67 R CB 1.548 31.797 30.300 -0.084 0.000 1.173 67 R HN 0.331 nan 8.270 nan 0.000 0.456 68 K N 1.497 121.875 120.400 -0.036 0.000 2.402 68 K HA 0.037 4.357 4.320 0.000 0.000 0.285 68 K C -0.336 176.254 176.600 -0.017 0.000 1.054 68 K CA 0.182 56.455 56.287 -0.025 0.000 1.001 68 K CB 1.032 33.518 32.500 -0.024 0.000 0.946 68 K HN 0.482 nan 8.250 nan 0.000 0.473 69 S N 2.902 118.602 115.700 0.001 0.000 2.429 69 S HA 0.080 4.550 4.470 0.000 0.000 0.302 69 S C 0.670 175.281 174.600 0.019 0.000 1.115 69 S CA -0.819 57.395 58.200 0.022 0.000 1.095 69 S CB 0.945 64.194 63.200 0.081 0.000 0.987 69 S HN 0.491 nan 8.310 nan 0.000 0.474 70 Q N 4.011 123.818 119.800 0.011 0.000 2.291 70 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 70 Q C 1.291 177.305 176.000 0.022 0.000 0.970 70 Q CA 1.315 57.123 55.803 0.009 0.000 0.876 70 Q CB -0.114 28.625 28.738 0.002 0.000 0.935 70 Q HN 0.721 nan 8.270 nan 0.000 0.455 71 L N -2.594 118.656 121.223 0.045 0.000 2.349 71 L HA 0.111 4.451 4.340 0.000 0.000 0.200 71 L C 1.295 178.243 176.870 0.129 0.000 1.064 71 L CA 0.498 55.380 54.840 0.070 0.000 0.821 71 L CB 0.185 42.282 42.059 0.063 0.000 1.027 71 L HN 0.145 nan 8.230 nan 0.000 0.476 72 Y N -0.292 119.994 120.300 -0.023 0.000 2.612 72 Y HA 0.315 4.865 4.550 -0.000 0.000 0.250 72 Y C 1.401 177.287 175.900 -0.023 0.000 1.175 72 Y CA 0.237 58.323 58.100 -0.022 0.000 1.205 72 Y CB 0.745 39.189 38.460 -0.026 0.000 1.201 72 Y HN 0.194 nan 8.280 nan 0.000 0.532 73 G N 1.061 109.837 108.800 -0.040 0.000 5.229 73 G HA2 -0.320 3.640 3.960 0.000 0.000 0.250 73 G HA3 -0.320 3.640 3.960 0.000 0.000 0.250 73 G C 0.111 174.984 174.900 -0.045 0.000 1.380 73 G CA 0.575 45.624 45.100 -0.085 0.000 0.933 73 G HN 0.386 nan 8.290 nan 0.000 0.731 74 E N -0.507 119.664 120.200 -0.047 0.000 2.275 74 E HA 0.583 4.933 4.350 0.000 0.000 0.270 74 E C -1.226 175.437 176.600 0.104 0.000 0.882 74 E CA -0.641 55.762 56.400 0.005 0.000 0.758 74 E CB 3.066 32.750 29.700 -0.027 0.000 1.195 74 E HN 0.326 nan 8.360 nan 0.000 0.419 75 V N 2.851 122.807 119.914 0.070 0.000 2.588 75 V HA 0.343 4.463 4.120 0.000 0.000 0.304 75 V C -0.440 175.618 176.094 -0.059 0.000 1.042 75 V CA -0.860 61.474 62.300 0.056 0.000 0.877 75 V CB 1.965 33.804 31.823 0.026 0.000 0.996 75 V HN 0.426 nan 8.190 nan 0.000 0.425 76 V N 3.654 123.508 119.914 -0.101 0.000 2.370 76 V HA 0.618 4.738 4.120 0.000 0.000 0.279 76 V C 0.218 176.038 176.094 -0.456 0.000 1.029 76 V CA 0.073 62.224 62.300 -0.248 0.000 0.870 76 V CB 1.481 33.192 31.823 -0.186 0.000 0.984 76 V HN 0.904 nan 8.190 nan 0.000 0.451 77 S N 3.721 119.082 115.700 -0.565 0.000 2.671 77 S HA 0.876 5.346 4.470 0.000 0.000 0.299 77 S C -1.496 172.642 174.600 -0.770 0.000 1.116 77 S CA -0.412 57.423 58.200 -0.608 0.000 0.912 77 S CB 1.495 64.539 63.200 -0.261 0.000 1.130 77 S HN 0.502 nan 8.310 nan 0.000 0.501 78 Y N 0.187 120.488 120.300 0.002 0.000 2.634 78 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 78 Y C 0.687 176.629 175.900 0.071 0.000 1.058 78 Y CA -1.208 56.912 58.100 0.034 0.000 1.081 78 Y CB 1.173 39.660 38.460 0.046 0.000 1.295 78 Y HN 0.427 nan 8.280 nan 0.000 0.487 79 R N -0.646 120.033 120.500 0.299 0.000 3.212 79 R HA 0.328 4.668 4.340 0.000 0.000 0.240 79 R C -0.704 175.824 176.300 0.379 0.000 1.470 79 R CA -0.727 55.552 56.100 0.298 0.000 1.041 79 R CB 0.372 30.820 30.300 0.247 0.000 1.494 79 R HN 0.906 nan 8.270 nan 0.000 0.502 80 Y N -0.610 119.851 120.300 0.268 0.000 2.524 80 Y HA 0.245 4.795 4.550 0.000 0.000 0.276 80 Y C -0.556 175.393 175.900 0.081 0.000 1.155 80 Y CA 0.177 58.397 58.100 0.199 0.000 1.165 80 Y CB 1.095 39.738 38.460 0.305 0.000 1.306 80 Y HN 0.181 nan 8.280 nan 0.000 0.522 81 V N 3.083 122.978 119.914 -0.031 0.000 3.419 81 V HA -0.231 3.889 4.120 0.000 0.000 0.488 81 V C -0.612 175.307 176.094 -0.291 0.000 0.682 81 V CA 0.047 62.248 62.300 -0.166 0.000 2.031 81 V CB -1.508 30.203 31.823 -0.186 0.000 2.473 81 V HN 0.271 nan 8.190 nan 0.000 0.503 82 I N 0.000 120.456 120.570 -0.190 0.000 0.000 82 I HA 0.000 4.170 4.170 0.000 0.000 0.000 82 I CA 0.000 61.168 61.300 -0.221 0.000 0.000 82 I CB 0.000 37.791 38.000 -0.348 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000