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 3dvt_1_F DATA FIRST_RESID 4 DATA SEQUENCE RKAVIKNADM SEEMQQDAVD CATQALEKYN IEKDIAAYIK KEFDKKYNPT DATA SEQUENCE WHCIVGRNFG SYVTHETRHF IYFYLGQVAI LLFKSG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.325 176.300 0.041 0.000 0.893 4 R CA 0.000 56.120 56.100 0.033 0.000 0.921 4 R CB 0.000 nan 30.300 nan 0.000 0.687 5 K N 2.142 122.566 120.400 0.040 0.000 2.349 5 K HA 0.662 4.982 4.320 -0.000 0.000 0.288 5 K C 0.054 176.696 176.600 0.071 0.000 1.058 5 K CA 0.392 56.703 56.287 0.041 0.000 0.953 5 K CB 1.233 33.747 32.500 0.023 0.000 0.997 5 K HN 0.895 nan 8.250 nan 0.000 0.477 6 A N 4.233 127.099 122.820 0.076 0.000 2.276 6 A HA 0.447 4.767 4.320 -0.000 0.000 0.300 6 A C -0.909 176.734 177.584 0.099 0.000 1.235 6 A CA -0.640 51.469 52.037 0.120 0.000 0.867 6 A CB 0.837 19.890 19.000 0.089 0.000 1.137 6 A HN 0.477 nan 8.150 nan 0.000 0.527 7 V N 4.797 124.800 119.914 0.148 0.000 2.482 7 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 7 V C -0.398 175.781 176.094 0.141 0.000 1.026 7 V CA -0.176 62.182 62.300 0.098 0.000 0.856 7 V CB 1.497 33.344 31.823 0.040 0.000 1.001 7 V HN 0.792 nan 8.190 nan 0.000 0.424 8 I N 5.352 125.973 120.570 0.084 0.000 2.325 8 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 8 I C 1.069 177.227 176.117 0.067 0.000 1.019 8 I CA -0.302 61.049 61.300 0.086 0.000 1.302 8 I CB 1.344 39.353 38.000 0.014 0.000 1.401 8 I HN 0.552 nan 8.210 nan 0.000 0.485 9 K N 3.390 123.820 120.400 0.051 0.000 2.141 9 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 9 K C 0.218 176.918 176.600 0.167 0.000 1.045 9 K CA 0.817 57.136 56.287 0.054 0.000 0.971 9 K CB -0.056 32.369 32.500 -0.125 0.000 0.795 9 K HN 0.463 nan 8.250 nan 0.000 0.459 10 N N -0.463 118.383 118.700 0.244 0.000 2.503 10 N HA 0.385 5.125 4.740 -0.000 0.000 0.287 10 N C -2.129 173.580 175.510 0.333 0.000 1.096 10 N CA -0.209 53.032 53.050 0.319 0.000 0.936 10 N CB 1.836 40.596 38.487 0.454 0.000 1.570 10 N HN 0.059 nan 8.380 nan 0.000 0.504 11 A N 1.910 124.879 122.820 0.248 0.000 2.449 11 A HA 0.551 4.871 4.320 -0.000 0.000 0.302 11 A C -1.430 176.284 177.584 0.217 0.000 1.048 11 A CA -0.555 51.621 52.037 0.232 0.000 0.708 11 A CB 1.371 20.429 19.000 0.097 0.000 1.274 11 A HN 0.518 nan 8.150 nan 0.000 0.410 12 D N 2.066 122.614 120.400 0.247 0.000 2.441 12 D HA 0.564 5.204 4.640 -0.000 0.000 0.287 12 D C -0.553 175.814 176.300 0.112 0.000 1.198 12 D CA 0.087 54.172 54.000 0.141 0.000 0.894 12 D CB -0.081 40.789 40.800 0.116 0.000 1.070 12 D HN 0.671 nan 8.370 nan 0.000 0.499 13 M N -0.753 118.891 119.600 0.074 0.000 2.790 13 M HA 0.398 4.878 4.480 -0.000 0.000 0.272 13 M C -0.968 175.344 176.300 0.020 0.000 1.168 13 M CA -0.986 54.339 55.300 0.040 0.000 0.829 13 M CB 1.163 33.821 32.600 0.098 0.000 1.675 13 M HN -0.072 nan 8.290 nan 0.000 0.505 14 S N -0.363 115.340 115.700 0.004 0.000 2.568 14 S HA 0.114 4.584 4.470 -0.000 0.000 0.282 14 S C 0.680 175.279 174.600 -0.002 0.000 1.338 14 S CA 0.248 58.450 58.200 0.004 0.000 1.045 14 S CB 1.161 64.366 63.200 0.008 0.000 0.873 14 S HN 0.941 nan 8.310 nan 0.000 0.516 15 E N 1.028 121.227 120.200 -0.000 0.000 2.147 15 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 15 E C 1.869 178.461 176.600 -0.014 0.000 1.005 15 E CA 1.802 58.198 56.400 -0.008 0.000 0.810 15 E CB -0.101 29.598 29.700 -0.002 0.000 0.736 15 E HN 0.921 nan 8.360 nan 0.000 0.460 16 E N 0.146 120.344 120.200 -0.002 0.000 2.028 16 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 16 E C 2.196 178.794 176.600 -0.002 0.000 0.988 16 E CA 1.054 57.457 56.400 0.005 0.000 0.799 16 E CB -0.151 29.563 29.700 0.024 0.000 0.755 16 E HN 0.274 nan 8.360 nan 0.000 0.447 17 M N 0.468 120.053 119.600 -0.025 0.000 2.159 17 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 17 M C 2.132 178.416 176.300 -0.027 0.000 1.063 17 M CA 1.567 56.815 55.300 -0.086 0.000 1.110 17 M CB 0.054 32.567 32.600 -0.145 0.000 1.374 17 M HN 0.143 nan 8.290 nan 0.000 0.411 18 Q N -0.396 119.371 119.800 -0.054 0.000 2.050 18 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 18 Q C 2.069 177.967 176.000 -0.170 0.000 0.980 18 Q CA 1.855 57.578 55.803 -0.132 0.000 0.840 18 Q CB -0.245 28.420 28.738 -0.121 0.000 0.898 18 Q HN 0.499 nan 8.270 nan 0.000 0.424 19 Q N 1.165 120.910 119.800 -0.091 0.000 2.050 19 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 19 Q C 1.293 177.274 176.000 -0.032 0.000 0.980 19 Q CA 1.796 57.556 55.803 -0.072 0.000 0.840 19 Q CB -0.161 28.559 28.738 -0.031 0.000 0.898 19 Q HN 0.301 nan 8.270 nan 0.000 0.424 20 D N -0.223 120.195 120.400 0.031 0.000 2.149 20 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 20 D C 1.601 178.036 176.300 0.225 0.000 0.990 20 D CA 1.438 55.513 54.000 0.126 0.000 0.839 20 D CB -0.392 40.501 40.800 0.155 0.000 0.948 20 D HN 0.415 nan 8.370 nan 0.000 0.460 21 A N 0.581 123.484 122.820 0.139 0.000 1.902 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 21 A C 2.550 180.063 177.584 -0.118 0.000 1.181 21 A CA 1.341 53.320 52.037 -0.097 0.000 0.623 21 A CB -0.741 18.010 19.000 -0.414 0.000 0.818 21 A HN 0.154 nan 8.150 nan 0.000 0.443 22 V N 0.607 120.359 119.914 -0.271 0.000 2.270 22 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 22 V C 2.221 178.344 176.094 0.047 0.000 1.043 22 V CA 2.293 64.505 62.300 -0.147 0.000 1.014 22 V CB -0.922 30.777 31.823 -0.208 0.000 0.645 22 V HN 0.490 nan 8.190 nan 0.000 0.447 23 D N -0.583 119.842 120.400 0.042 0.000 2.133 23 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 23 D C 2.155 178.532 176.300 0.128 0.000 0.997 23 D CA 1.842 55.888 54.000 0.077 0.000 0.840 23 D CB -0.630 40.212 40.800 0.070 0.000 0.947 23 D HN 0.551 nan 8.370 nan 0.000 0.452 24 C N 0.710 120.121 119.300 0.186 0.000 2.457 24 C HA 0.181 4.641 4.460 -0.000 0.000 0.278 24 C C 2.815 177.968 174.990 0.272 0.000 1.309 24 C CA 1.097 60.284 59.018 0.282 0.000 1.735 24 C CB -1.038 26.918 27.740 0.360 0.000 1.992 24 C HN 0.306 nan 8.230 nan 0.000 0.493 25 A N 0.010 122.961 122.820 0.218 0.000 1.933 25 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 25 A C 2.286 179.929 177.584 0.097 0.000 1.175 25 A CA 2.487 54.633 52.037 0.182 0.000 0.628 25 A CB -1.279 17.893 19.000 0.288 0.000 0.814 25 A HN 0.623 nan 8.150 nan 0.000 0.444 26 T N -0.516 114.097 114.554 0.099 0.000 2.720 26 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 26 T C 2.117 176.807 174.700 -0.017 0.000 1.037 26 T CA 1.864 63.993 62.100 0.048 0.000 1.144 26 T CB -0.231 68.669 68.868 0.053 0.000 0.864 26 T HN 0.535 nan 8.240 nan 0.000 0.444 27 Q N 0.865 120.647 119.800 -0.029 0.000 2.050 27 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 27 Q C 2.415 178.175 176.000 -0.400 0.000 0.980 27 Q CA 1.779 57.493 55.803 -0.149 0.000 0.840 27 Q CB -0.685 28.036 28.738 -0.027 0.000 0.898 27 Q HN 0.538 nan 8.270 nan 0.000 0.424 28 A N -0.112 122.440 122.820 -0.448 0.000 1.902 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 28 A C 2.032 179.534 177.584 -0.137 0.000 1.181 28 A CA 1.361 53.131 52.037 -0.446 0.000 0.623 28 A CB -0.770 18.184 19.000 -0.077 0.000 0.818 28 A HN 0.436 nan 8.150 nan 0.000 0.443 29 L N -0.654 120.523 121.223 -0.075 0.000 2.275 29 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 29 L C 2.428 179.263 176.870 -0.058 0.000 1.119 29 L CA 1.240 56.062 54.840 -0.031 0.000 0.790 29 L CB -0.475 41.580 42.059 -0.007 0.000 0.919 29 L HN 0.529 nan 8.230 nan 0.000 0.443 30 E N -0.001 120.137 120.200 -0.105 0.000 2.112 30 E HA -0.205 4.144 4.350 -0.000 0.000 0.190 30 E C 1.969 178.470 176.600 -0.165 0.000 0.979 30 E CA 0.698 57.032 56.400 -0.110 0.000 0.814 30 E CB 0.118 29.756 29.700 -0.103 0.000 0.762 30 E HN 0.334 nan 8.360 nan 0.000 0.460 31 K N -0.011 120.222 120.400 -0.278 0.000 2.021 31 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 31 K C -0.078 176.245 176.600 -0.462 0.000 1.047 31 K CA 0.903 56.909 56.287 -0.468 0.000 0.943 31 K CB 0.212 32.248 32.500 -0.773 0.000 0.725 31 K HN -0.062 nan 8.250 nan 0.000 0.439 32 Y N -0.203 120.039 120.300 -0.097 0.000 2.509 32 Y HA 0.298 4.849 4.550 0.000 0.000 0.341 32 Y C 0.644 176.519 175.900 -0.041 0.000 1.038 32 Y CA -1.092 56.976 58.100 -0.054 0.000 1.089 32 Y CB 1.657 40.091 38.460 -0.042 0.000 1.241 32 Y HN -0.039 nan 8.280 nan 0.000 0.468 33 N N 0.639 119.437 118.700 0.163 0.000 2.407 33 N HA 0.189 4.929 4.740 -0.000 0.000 0.182 33 N C -0.261 175.287 175.510 0.063 0.000 1.079 33 N CA 0.464 53.563 53.050 0.082 0.000 0.882 33 N CB 0.645 39.165 38.487 0.055 0.000 1.106 33 N HN 0.509 nan 8.380 nan 0.000 0.461 34 I N 1.909 122.517 120.570 0.064 0.000 2.371 34 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 34 I C 1.162 177.267 176.117 -0.020 0.000 1.028 34 I CA -0.278 61.030 61.300 0.013 0.000 1.345 34 I CB 1.253 39.254 38.000 0.000 0.000 1.407 34 I HN -0.105 nan 8.210 nan 0.000 0.501 35 E N 4.509 124.696 120.200 -0.021 0.000 2.086 35 E HA -0.287 4.063 4.350 -0.000 0.000 0.200 35 E C 1.971 178.530 176.600 -0.068 0.000 1.012 35 E CA 1.639 58.017 56.400 -0.037 0.000 0.812 35 E CB -0.109 29.570 29.700 -0.036 0.000 0.743 35 E HN 0.559 nan 8.360 nan 0.000 0.453 36 K N 0.686 121.041 120.400 -0.074 0.000 2.044 36 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 36 K C 1.334 177.851 176.600 -0.137 0.000 1.049 36 K CA 1.965 58.198 56.287 -0.089 0.000 0.927 36 K CB -0.107 32.350 32.500 -0.073 0.000 0.713 36 K HN 0.068 nan 8.250 nan 0.000 0.443 37 D N 0.799 121.076 120.400 -0.205 0.000 2.117 37 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 37 D C 2.073 178.100 176.300 -0.454 0.000 0.987 37 D CA 1.255 54.983 54.000 -0.454 0.000 0.829 37 D CB -0.219 40.183 40.800 -0.663 0.000 0.961 37 D HN 0.341 nan 8.370 nan 0.000 0.460 38 I N 1.453 121.904 120.570 -0.198 0.000 2.163 38 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 38 I C 2.575 178.700 176.117 0.012 0.000 1.085 38 I CA 1.139 62.428 61.300 -0.018 0.000 1.347 38 I CB -0.281 37.729 38.000 0.017 0.000 1.044 38 I HN -0.079 nan 8.210 nan 0.000 0.408 39 A N 0.865 123.661 122.820 -0.041 0.000 1.865 39 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 39 A C 2.586 180.161 177.584 -0.014 0.000 1.191 39 A CA 2.098 54.115 52.037 -0.032 0.000 0.623 39 A CB -1.055 17.909 19.000 -0.061 0.000 0.826 39 A HN 0.435 nan 8.150 nan 0.000 0.444 40 A N -1.407 121.383 122.820 -0.049 0.000 1.892 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 40 A C 2.151 179.744 177.584 0.016 0.000 1.188 40 A CA 1.946 53.959 52.037 -0.039 0.000 0.631 40 A CB -1.053 17.894 19.000 -0.089 0.000 0.822 40 A HN 0.779 nan 8.150 nan 0.000 0.447 41 Y N 0.342 120.608 120.300 -0.056 0.000 2.081 41 Y HA -0.272 4.278 4.550 -0.000 0.000 0.280 41 Y C 2.110 178.040 175.900 0.051 0.000 1.163 41 Y CA 2.248 60.378 58.100 0.051 0.000 1.135 41 Y CB -0.303 38.258 38.460 0.168 0.000 0.970 41 Y HN 0.296 nan 8.280 nan 0.000 0.498 42 I N 0.170 120.867 120.570 0.211 0.000 2.226 42 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 42 I C 2.627 178.742 176.117 -0.002 0.000 1.100 42 I CA 1.507 62.871 61.300 0.107 0.000 1.374 42 I CB -0.538 37.492 38.000 0.050 0.000 1.057 42 I HN 0.151 nan 8.210 nan 0.000 0.413 43 K N 1.912 122.306 120.400 -0.012 0.000 2.009 43 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 43 K C 2.036 178.644 176.600 0.014 0.000 1.049 43 K CA 1.844 58.134 56.287 0.005 0.000 0.929 43 K CB -0.118 32.385 32.500 0.004 0.000 0.714 43 K HN 0.259 nan 8.250 nan 0.000 0.440 44 K N 0.469 120.850 120.400 -0.031 0.000 2.057 44 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 44 K C 2.169 178.716 176.600 -0.088 0.000 1.049 44 K CA 1.520 57.773 56.287 -0.057 0.000 0.931 44 K CB -0.131 32.318 32.500 -0.086 0.000 0.714 44 K HN 0.099 nan 8.250 nan 0.000 0.440 45 E N 0.349 120.467 120.200 -0.138 0.000 2.077 45 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 45 E C 1.491 178.044 176.600 -0.078 0.000 0.989 45 E CA 1.325 57.641 56.400 -0.140 0.000 0.800 45 E CB -0.110 29.497 29.700 -0.156 0.000 0.746 45 E HN 0.185 nan 8.360 nan 0.000 0.452 46 F N 0.681 120.483 119.950 -0.247 0.000 2.293 46 F HA -0.040 4.487 4.527 0.000 0.000 0.297 46 F C 1.887 177.548 175.800 -0.233 0.000 1.089 46 F CA 1.030 58.797 58.000 -0.387 0.000 1.377 46 F CB -0.102 38.325 39.000 -0.955 0.000 1.051 46 F HN 0.022 nan 8.300 nan 0.000 0.511 47 D N 0.187 120.635 120.400 0.080 0.000 2.149 47 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 47 D C 2.127 178.447 176.300 0.034 0.000 0.990 47 D CA 1.260 55.364 54.000 0.173 0.000 0.839 47 D CB -0.149 40.716 40.800 0.109 0.000 0.948 47 D HN 0.262 nan 8.370 nan 0.000 0.460 48 K N 0.326 120.685 120.400 -0.068 0.000 2.031 48 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 48 K C 2.109 178.582 176.600 -0.211 0.000 1.049 48 K CA 0.871 57.086 56.287 -0.121 0.000 0.939 48 K CB 0.125 32.541 32.500 -0.139 0.000 0.717 48 K HN -0.004 nan 8.250 nan 0.000 0.438 49 K N -0.609 119.563 120.400 -0.381 0.000 2.211 49 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 49 K C 0.676 176.750 176.600 -0.876 0.000 1.052 49 K CA 0.908 56.763 56.287 -0.720 0.000 0.973 49 K CB 0.355 32.220 32.500 -1.059 0.000 0.766 49 K HN 0.154 nan 8.250 nan 0.000 0.466 50 Y N 0.666 120.888 120.300 -0.131 0.000 2.707 50 Y HA 0.275 4.825 4.550 -0.000 0.000 0.249 50 Y C -0.805 175.203 175.900 0.181 0.000 1.166 50 Y CA -0.890 57.236 58.100 0.044 0.000 1.184 50 Y CB -0.049 38.479 38.460 0.113 0.000 1.240 50 Y HN -0.022 nan 8.280 nan 0.000 0.547 51 N N 0.359 119.173 118.700 0.190 0.000 4.257 51 N HA -0.132 4.608 4.740 -0.000 0.000 0.328 51 N C -3.035 172.604 175.510 0.215 0.000 2.076 51 N CA -0.447 52.689 53.050 0.142 0.000 3.019 51 N CB -0.182 38.348 38.487 0.071 0.000 0.311 51 N HN -0.006 nan 8.380 nan 0.000 0.810 52 P HA 0.017 nan 4.420 nan 0.000 0.270 52 P C -0.464 176.750 177.300 -0.143 0.000 1.221 52 P CA 0.462 63.587 63.100 0.042 0.000 0.788 52 P CB 0.469 32.168 31.700 -0.001 0.000 0.904 53 T N 1.482 115.861 114.554 -0.292 0.000 2.812 53 T HA 0.391 4.740 4.350 -0.000 0.000 0.282 53 T C -0.969 173.408 174.700 -0.538 0.000 0.990 53 T CA -0.223 61.707 62.100 -0.283 0.000 0.960 53 T CB 0.314 69.039 68.868 -0.239 0.000 0.948 53 T HN 0.260 nan 8.240 nan 0.000 0.438 54 W N 2.234 123.303 121.300 -0.385 0.000 2.578 54 W HA 0.530 5.190 4.660 -0.000 0.000 0.346 54 W C 0.466 176.536 176.519 -0.747 0.000 1.075 54 W CA -0.717 56.362 57.345 -0.442 0.000 1.233 54 W CB 0.882 30.261 29.460 -0.134 0.000 1.358 54 W HN 0.561 nan 8.180 nan 0.000 0.574 55 H N 1.183 120.132 119.070 -0.202 0.000 2.637 55 H HA 0.517 5.073 4.556 0.000 0.000 0.363 55 H C -0.906 174.336 175.328 -0.143 0.000 1.131 55 H CA -0.866 55.024 56.048 -0.263 0.000 1.183 55 H CB 2.072 31.522 29.762 -0.521 0.000 1.637 55 H HN 0.383 nan 8.280 nan 0.000 0.531 56 C N 4.780 124.111 119.300 0.053 0.000 2.498 56 C HA 0.590 5.050 4.460 -0.000 0.000 0.316 56 C C -1.005 173.980 174.990 -0.008 0.000 1.209 56 C CA -0.467 58.572 59.018 0.034 0.000 1.518 56 C CB 0.025 27.760 27.740 -0.008 0.000 2.147 56 C HN 0.651 nan 8.230 nan 0.000 0.483 57 I N 6.251 126.789 120.570 -0.053 0.000 2.466 57 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 57 I C -0.567 175.384 176.117 -0.277 0.000 1.026 57 I CA -0.452 60.693 61.300 -0.259 0.000 1.078 57 I CB 1.435 39.157 38.000 -0.464 0.000 1.249 57 I HN 0.324 nan 8.210 nan 0.000 0.429 58 V N 4.555 124.317 119.914 -0.254 0.000 2.531 58 V HA 0.970 5.090 4.120 -0.000 0.000 0.301 58 V C 0.244 176.303 176.094 -0.058 0.000 1.034 58 V CA -0.319 61.918 62.300 -0.106 0.000 0.865 58 V CB 1.928 33.708 31.823 -0.072 0.000 0.995 58 V HN 1.027 nan 8.190 nan 0.000 0.424 59 G N 3.311 112.207 108.800 0.160 0.000 2.547 59 G HA2 0.433 4.393 3.960 -0.000 0.000 0.291 59 G HA3 0.433 4.393 3.960 -0.000 0.000 0.291 59 G C -0.340 174.690 174.900 0.216 0.000 1.471 59 G CA -0.751 44.480 45.100 0.217 0.000 0.798 59 G HN 0.484 nan 8.290 nan 0.000 0.504 60 R N -0.355 120.238 120.500 0.154 0.000 2.240 60 R HA 0.148 4.488 4.340 -0.000 0.000 0.203 60 R C 0.369 176.752 176.300 0.138 0.000 1.011 60 R CA 0.412 56.588 56.100 0.127 0.000 1.007 60 R CB 0.316 30.675 30.300 0.097 0.000 0.911 60 R HN 0.408 nan 8.270 nan 0.000 0.468 61 N N 0.465 119.274 118.700 0.181 0.000 2.664 61 N HA 0.084 4.824 4.740 -0.000 0.000 0.268 61 N C -1.723 173.931 175.510 0.241 0.000 1.222 61 N CA -0.246 52.889 53.050 0.141 0.000 0.805 61 N CB 0.893 39.444 38.487 0.107 0.000 1.399 61 N HN -0.051 nan 8.380 nan 0.000 0.547 62 F N -0.063 119.914 119.950 0.046 0.000 2.693 62 F HA 0.832 5.359 4.527 -0.000 0.000 0.309 62 F C -0.549 175.257 175.800 0.010 0.000 1.129 62 F CA -0.859 57.152 58.000 0.018 0.000 0.948 62 F CB 1.040 40.038 39.000 -0.004 0.000 1.315 62 F HN 0.143 nan 8.300 nan 0.000 0.447 63 G N 0.313 109.179 108.800 0.111 0.000 2.533 63 G HA2 0.665 4.625 3.960 -0.000 0.000 0.304 63 G HA3 0.665 4.625 3.960 -0.000 0.000 0.304 63 G C -1.733 173.247 174.900 0.133 0.000 1.263 63 G CA -0.701 44.397 45.100 -0.004 0.000 0.964 63 G HN 1.164 nan 8.290 nan 0.000 0.479 64 S N -0.920 114.809 115.700 0.048 0.000 2.632 64 S HA 0.773 5.243 4.470 -0.000 0.000 0.289 64 S C -1.572 173.094 174.600 0.109 0.000 1.115 64 S CA -0.920 57.331 58.200 0.085 0.000 0.889 64 S CB 2.196 65.438 63.200 0.071 0.000 1.116 64 S HN 0.965 nan 8.310 nan 0.000 0.486 65 Y N 0.772 121.035 120.300 -0.061 0.000 2.294 65 Y HA 0.498 5.048 4.550 0.000 0.000 0.329 65 Y C -1.101 174.733 175.900 -0.110 0.000 1.135 65 Y CA -0.643 57.406 58.100 -0.086 0.000 1.213 65 Y CB 1.201 39.623 38.460 -0.062 0.000 1.141 65 Y HN 0.979 nan 8.280 nan 0.000 0.446 66 V N 1.405 121.088 119.914 -0.386 0.000 2.962 66 V HA 0.758 4.878 4.120 -0.000 0.000 0.313 66 V C -0.777 175.061 176.094 -0.426 0.000 1.099 66 V CA -0.659 61.414 62.300 -0.378 0.000 0.971 66 V CB 2.058 33.452 31.823 -0.716 0.000 1.028 66 V HN 0.596 nan 8.190 nan 0.000 0.430 67 T N 3.680 118.087 114.554 -0.245 0.000 2.753 67 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 67 T C -0.508 174.146 174.700 -0.076 0.000 0.981 67 T CA 0.010 61.968 62.100 -0.237 0.000 0.956 67 T CB -0.151 68.621 68.868 -0.161 0.000 0.936 67 T HN 1.168 nan 8.240 nan 0.000 0.463 68 H N 0.292 119.320 119.070 -0.071 0.000 2.567 68 H HA 0.635 5.191 4.556 -0.000 0.000 0.345 68 H C -0.155 175.226 175.328 0.088 0.000 1.169 68 H CA -1.127 55.007 56.048 0.142 0.000 1.227 68 H CB 0.739 30.651 29.762 0.250 0.000 1.607 68 H HN 0.365 nan 8.280 nan 0.000 0.534 69 E N 0.718 121.083 120.200 0.275 0.000 2.415 69 E HA -0.006 4.344 4.350 -0.000 0.000 0.263 69 E C -0.167 176.641 176.600 0.346 0.000 0.995 69 E CA -0.010 56.530 56.400 0.233 0.000 0.915 69 E CB 0.584 30.430 29.700 0.244 0.000 0.951 69 E HN 0.605 nan 8.360 nan 0.000 0.449 70 T N 3.600 118.263 114.554 0.182 0.000 2.934 70 T HA -0.079 4.271 4.350 -0.000 0.000 0.306 70 T C 0.520 175.222 174.700 0.004 0.000 1.042 70 T CA 0.284 62.466 62.100 0.136 0.000 1.145 70 T CB 0.114 69.013 68.868 0.051 0.000 0.982 70 T HN 0.581 nan 8.240 nan 0.000 0.544 71 R N 2.191 122.676 120.500 -0.025 0.000 3.840 71 R HA -0.147 4.193 4.340 -0.000 0.000 0.464 71 R C -0.351 175.769 176.300 -0.300 0.000 0.986 71 R CA 1.602 57.574 56.100 -0.213 0.000 1.305 71 R CB -2.483 27.598 30.300 -0.365 0.000 1.950 71 R HN 0.920 nan 8.270 nan 0.000 0.526 72 H N -1.471 117.723 119.070 0.206 0.000 2.471 72 H HA 0.502 5.058 4.556 -0.000 0.000 0.234 72 H C -1.019 174.488 175.328 0.299 0.000 1.388 72 H CA -0.227 55.944 56.048 0.206 0.000 1.198 72 H CB 0.334 30.029 29.762 -0.113 0.000 1.714 72 H HN 0.094 nan 8.280 nan 0.000 0.536 73 F N 1.674 121.719 119.950 0.158 0.000 2.588 73 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 73 F C -2.056 173.796 175.800 0.087 0.000 1.134 73 F CA -1.022 56.995 58.000 0.029 0.000 0.961 73 F CB 1.345 39.945 39.000 -0.668 0.000 1.239 73 F HN 0.153 nan 8.300 nan 0.000 0.448 74 I N 6.404 126.649 120.570 -0.541 0.000 2.692 74 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 74 I C -2.293 173.597 176.117 -0.378 0.000 1.200 74 I CA -0.812 60.278 61.300 -0.350 0.000 1.036 74 I CB 1.928 39.880 38.000 -0.081 0.000 1.258 74 I HN 0.675 nan 8.210 nan 0.000 0.421 75 Y N 9.062 129.206 120.300 -0.261 0.000 2.326 75 Y HA 0.690 5.241 4.550 0.000 0.000 0.331 75 Y C -1.632 174.363 175.900 0.159 0.000 0.962 75 Y CA -1.318 56.742 58.100 -0.066 0.000 1.167 75 Y CB 1.132 39.578 38.460 -0.024 0.000 1.148 75 Y HN 0.437 nan 8.280 nan 0.000 0.463 76 F N 3.528 123.221 119.950 -0.429 0.000 2.686 76 F HA 0.683 5.211 4.527 0.000 0.000 0.311 76 F C -2.530 173.048 175.800 -0.369 0.000 1.128 76 F CA -1.967 55.822 58.000 -0.350 0.000 0.946 76 F CB 0.996 39.907 39.000 -0.148 0.000 1.336 76 F HN 0.253 nan 8.300 nan 0.000 0.457 77 Y N 1.617 121.776 120.300 -0.235 0.000 2.387 77 Y HA 0.708 5.258 4.550 -0.000 0.000 0.336 77 Y C -0.917 174.953 175.900 -0.049 0.000 1.067 77 Y CA -0.859 57.099 58.100 -0.235 0.000 1.114 77 Y CB 1.972 40.331 38.460 -0.168 0.000 1.208 77 Y HN 0.676 nan 8.280 nan 0.000 0.458 78 L N 3.146 124.388 121.223 0.031 0.000 2.372 78 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 78 L C 0.441 177.358 176.870 0.078 0.000 0.989 78 L CA 0.350 55.253 54.840 0.105 0.000 0.841 78 L CB 0.854 42.978 42.059 0.108 0.000 1.225 78 L HN 0.865 nan 8.230 nan 0.000 0.414 79 G N 3.754 112.605 108.800 0.085 0.000 2.634 79 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.318 79 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.318 79 G C 0.508 175.466 174.900 0.097 0.000 1.207 79 G CA 0.776 45.916 45.100 0.066 0.000 0.987 79 G HN 0.584 nan 8.290 nan 0.000 0.547 80 Q N -0.348 119.511 119.800 0.098 0.000 2.217 80 Q HA 0.514 4.854 4.340 -0.000 0.000 0.217 80 Q C 0.584 176.701 176.000 0.195 0.000 0.844 80 Q CA 0.228 56.120 55.803 0.148 0.000 0.957 80 Q CB 0.793 29.579 28.738 0.080 0.000 1.127 80 Q HN 0.561 nan 8.270 nan 0.000 0.503 81 V N 1.513 121.487 119.914 0.099 0.000 2.432 81 V HA 0.649 4.769 4.120 -0.000 0.000 0.275 81 V C 0.065 176.040 176.094 -0.198 0.000 1.043 81 V CA -0.526 61.773 62.300 -0.003 0.000 0.925 81 V CB 0.900 32.713 31.823 -0.017 0.000 0.985 81 V HN 0.272 nan 8.190 nan 0.000 0.466 82 A N 6.611 129.208 122.820 -0.372 0.000 2.310 82 A HA 0.848 5.168 4.320 -0.000 0.000 0.299 82 A C -0.538 176.854 177.584 -0.321 0.000 1.147 82 A CA -0.446 51.101 52.037 -0.816 0.000 0.818 82 A CB 0.432 18.700 19.000 -1.220 0.000 1.096 82 A HN 0.775 nan 8.150 nan 0.000 0.495 83 I N 2.090 122.332 120.570 -0.545 0.000 2.447 83 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 83 I C -1.139 174.963 176.117 -0.025 0.000 1.023 83 I CA -0.601 60.478 61.300 -0.368 0.000 1.083 83 I CB 1.922 39.375 38.000 -0.912 0.000 1.245 83 I HN 0.523 nan 8.210 nan 0.000 0.434 84 L N 8.147 129.498 121.223 0.215 0.000 2.280 84 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 84 L C -1.416 175.567 176.870 0.188 0.000 1.023 84 L CA -0.434 54.550 54.840 0.240 0.000 0.819 84 L CB 1.317 43.573 42.059 0.328 0.000 1.212 84 L HN 0.527 nan 8.230 nan 0.000 0.420 85 L N 7.174 128.487 121.223 0.151 0.000 2.406 85 L HA 0.823 5.163 4.340 -0.000 0.000 0.272 85 L C -1.337 175.768 176.870 0.392 0.000 0.980 85 L CA -0.286 54.665 54.840 0.185 0.000 0.831 85 L CB 1.440 43.450 42.059 -0.082 0.000 1.253 85 L HN 0.586 nan 8.230 nan 0.000 0.406 86 F N 1.932 122.110 119.950 0.380 0.000 2.741 86 F HA 0.696 5.223 4.527 -0.000 0.000 0.313 86 F C -1.542 174.354 175.800 0.160 0.000 1.153 86 F CA -1.135 57.074 58.000 0.349 0.000 0.931 86 F CB 1.315 40.540 39.000 0.375 0.000 1.335 86 F HN 0.287 nan 8.300 nan 0.000 0.460 87 K N 1.261 121.597 120.400 -0.107 0.000 2.182 87 K HA 0.524 4.844 4.320 -0.000 0.000 0.262 87 K C -0.598 176.099 176.600 0.163 0.000 0.957 87 K CA -1.075 54.998 56.287 -0.356 0.000 0.842 87 K CB 1.983 34.041 32.500 -0.736 0.000 1.099 87 K HN 0.743 nan 8.250 nan 0.000 0.438 88 S N 1.035 116.830 115.700 0.159 0.000 2.549 88 S HA 0.299 4.769 4.470 -0.000 0.000 0.279 88 S C 0.189 174.873 174.600 0.139 0.000 1.321 88 S CA -0.492 57.868 58.200 0.266 0.000 1.054 88 S CB 0.401 63.734 63.200 0.221 0.000 0.899 88 S HN 0.690 nan 8.310 nan 0.000 0.497 89 G N 0.000 108.870 108.800 0.117 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.118 45.100 0.031 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925