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 3kuy_1_E DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGE 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.324 177.300 0.041 0.000 1.155 38 P CA 0.000 63.113 63.100 0.022 0.000 0.800 38 P CB 0.000 31.703 31.700 0.005 0.000 0.726 39 H N 2.249 121.265 119.070 -0.090 0.000 2.607 39 H HA 0.556 5.111 4.556 -0.000 0.000 0.367 39 H C -0.379 174.838 175.328 -0.184 0.000 1.181 39 H CA -0.157 55.798 56.048 -0.156 0.000 1.402 39 H CB 1.227 30.865 29.762 -0.206 0.000 1.474 39 H HN 0.255 nan 8.280 nan 0.000 0.596 40 R N 2.811 122.934 120.500 -0.627 0.000 2.548 40 R HA 0.122 4.462 4.340 -0.000 0.000 0.280 40 R C -1.584 174.363 176.300 -0.587 0.000 1.061 40 R CA -0.669 55.164 56.100 -0.446 0.000 0.915 40 R CB 1.467 31.635 30.300 -0.220 0.000 1.210 40 R HN 0.552 nan 8.270 nan 0.000 0.442 41 Y N 2.051 122.252 120.300 -0.165 0.000 2.316 41 Y HA 0.276 4.826 4.550 -0.000 0.000 0.331 41 Y C 0.905 176.754 175.900 -0.085 0.000 1.083 41 Y CA -0.333 57.696 58.100 -0.118 0.000 1.206 41 Y CB 0.890 39.318 38.460 -0.054 0.000 1.195 41 Y HN 0.225 nan 8.280 nan 0.000 0.497 42 R N 4.883 125.430 120.500 0.079 0.000 2.570 42 R HA 0.100 4.440 4.340 -0.000 0.000 0.277 42 R C -2.332 173.997 176.300 0.048 0.000 1.039 42 R CA -1.591 54.531 56.100 0.035 0.000 1.065 42 R CB -0.179 30.133 30.300 0.021 0.000 0.964 42 R HN 0.393 nan 8.270 nan 0.000 0.428 43 P HA -0.073 nan 4.420 nan 0.000 0.262 43 P C 0.547 177.856 177.300 0.014 0.000 1.182 43 P CA 0.748 63.860 63.100 0.020 0.000 0.761 43 P CB 0.799 32.505 31.700 0.010 0.000 0.795 44 G N 2.269 111.073 108.800 0.007 0.000 2.278 44 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.210 44 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.210 44 G C 1.107 175.999 174.900 -0.014 0.000 1.000 44 G CA 0.393 45.491 45.100 -0.004 0.000 0.635 44 G HN 0.464 nan 8.290 nan 0.000 0.495 45 T N 1.053 115.601 114.554 -0.009 0.000 2.851 45 T HA 0.056 4.406 4.350 -0.000 0.000 0.262 45 T C 2.528 177.164 174.700 -0.107 0.000 1.043 45 T CA 1.916 63.991 62.100 -0.042 0.000 1.140 45 T CB -0.125 68.743 68.868 -0.000 0.000 0.872 45 T HN 0.348 nan 8.240 nan 0.000 0.446 46 V N 1.937 121.791 119.914 -0.100 0.000 2.453 46 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 46 V C 2.914 178.969 176.094 -0.066 0.000 1.048 46 V CA 1.345 63.574 62.300 -0.119 0.000 1.049 46 V CB -1.368 30.414 31.823 -0.069 0.000 0.672 46 V HN 0.478 nan 8.190 nan 0.000 0.457 47 A N 0.486 123.283 122.820 -0.038 0.000 1.892 47 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 47 A C 2.245 179.814 177.584 -0.026 0.000 1.188 47 A CA 2.173 54.196 52.037 -0.024 0.000 0.631 47 A CB -0.659 18.328 19.000 -0.022 0.000 0.822 47 A HN 0.506 nan 8.150 nan 0.000 0.447 48 L N -1.366 119.834 121.223 -0.037 0.000 2.093 48 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 48 L C 2.782 179.620 176.870 -0.054 0.000 1.085 48 L CA 1.421 56.238 54.840 -0.038 0.000 0.755 48 L CB -0.447 41.590 42.059 -0.037 0.000 0.904 48 L HN 0.412 nan 8.230 nan 0.000 0.435 49 R N 0.368 120.819 120.500 -0.082 0.000 2.091 49 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 49 R C 2.108 178.350 176.300 -0.097 0.000 1.136 49 R CA 1.889 57.925 56.100 -0.106 0.000 0.959 49 R CB -0.078 30.132 30.300 -0.150 0.000 0.856 49 R HN 0.453 nan 8.270 nan 0.000 0.437 50 E N -0.016 120.150 120.200 -0.056 0.000 2.107 50 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 50 E C 2.077 178.707 176.600 0.051 0.000 0.982 50 E CA 1.040 57.434 56.400 -0.009 0.000 0.809 50 E CB -0.006 29.763 29.700 0.115 0.000 0.756 50 E HN 0.361 nan 8.360 nan 0.000 0.459 51 I N 1.044 121.635 120.570 0.036 0.000 2.118 51 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 51 I C 2.408 178.528 176.117 0.006 0.000 1.070 51 I CA 1.467 62.790 61.300 0.038 0.000 1.327 51 I CB -0.532 37.473 38.000 0.008 0.000 1.034 51 I HN 0.080 nan 8.210 nan 0.000 0.405 52 R N 0.272 120.752 120.500 -0.034 0.000 2.091 52 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 52 R C 2.462 178.708 176.300 -0.089 0.000 1.136 52 R CA 1.506 57.575 56.100 -0.052 0.000 0.959 52 R CB -0.467 29.798 30.300 -0.059 0.000 0.856 52 R HN 0.381 nan 8.270 nan 0.000 0.437 53 R N 0.334 120.734 120.500 -0.166 0.000 2.075 53 R HA -0.172 4.168 4.340 -0.000 0.000 0.230 53 R C 1.884 178.004 176.300 -0.301 0.000 1.140 53 R CA 1.817 57.733 56.100 -0.308 0.000 0.928 53 R CB -0.373 29.606 30.300 -0.535 0.000 0.834 53 R HN 0.259 nan 8.270 nan 0.000 0.429 54 Y N 0.657 120.940 120.300 -0.029 0.000 2.352 54 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 54 Y C 2.509 178.398 175.900 -0.019 0.000 1.136 54 Y CA 1.002 59.087 58.100 -0.024 0.000 1.227 54 Y CB 0.024 38.467 38.460 -0.029 0.000 0.991 54 Y HN 0.262 nan 8.280 nan 0.000 0.545 55 Q N 0.232 120.085 119.800 0.088 0.000 2.224 55 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 55 Q C 2.055 178.069 176.000 0.024 0.000 0.970 55 Q CA 1.099 56.931 55.803 0.050 0.000 0.865 55 Q CB -0.044 28.712 28.738 0.029 0.000 0.922 55 Q HN 0.439 nan 8.270 nan 0.000 0.445 56 K N 0.579 120.978 120.400 -0.001 0.000 2.116 56 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 56 K C 0.936 177.534 176.600 -0.003 0.000 1.052 56 K CA 0.756 57.034 56.287 -0.015 0.000 0.952 56 K CB 0.292 32.765 32.500 -0.046 0.000 0.729 56 K HN 0.132 nan 8.250 nan 0.000 0.446 57 S N -1.166 114.541 115.700 0.011 0.000 2.738 57 S HA 0.167 4.637 4.470 -0.000 0.000 0.284 57 S C 0.711 175.340 174.600 0.047 0.000 1.146 57 S CA -0.151 58.065 58.200 0.027 0.000 0.997 57 S CB 1.573 64.793 63.200 0.034 0.000 1.081 57 S HN 0.243 nan 8.310 nan 0.000 0.553 58 T N -3.307 111.271 114.554 0.039 0.000 3.087 58 T HA 0.234 4.584 4.350 -0.000 0.000 0.283 58 T C 0.211 174.926 174.700 0.024 0.000 0.956 58 T CA -0.150 61.968 62.100 0.031 0.000 0.894 58 T CB -0.760 68.118 68.868 0.017 0.000 1.160 58 T HN 0.853 nan 8.240 nan 0.000 0.532 59 E N 2.168 122.388 120.200 0.033 0.000 2.492 59 E HA 0.190 4.539 4.350 -0.000 0.000 0.266 59 E C -0.283 176.324 176.600 0.011 0.000 1.047 59 E CA -0.243 56.172 56.400 0.025 0.000 0.968 59 E CB 0.422 30.150 29.700 0.048 0.000 0.960 59 E HN 0.408 nan 8.360 nan 0.000 0.452 60 L N 1.973 123.186 121.223 -0.018 0.000 2.466 60 L HA 0.092 4.432 4.340 -0.000 0.000 0.257 60 L C 1.133 177.976 176.870 -0.046 0.000 1.189 60 L CA -0.400 54.410 54.840 -0.050 0.000 0.813 60 L CB 0.294 42.295 42.059 -0.097 0.000 1.118 60 L HN 0.638 nan 8.230 nan 0.000 0.471 61 L N 1.484 122.664 121.223 -0.072 0.000 2.749 61 L HA 0.330 4.670 4.340 -0.000 0.000 0.242 61 L C 0.222 177.051 176.870 -0.068 0.000 1.103 61 L CA 0.016 54.802 54.840 -0.090 0.000 0.906 61 L CB 0.420 42.387 42.059 -0.154 0.000 1.228 61 L HN 0.431 nan 8.230 nan 0.000 0.517 62 I N 0.932 121.467 120.570 -0.058 0.000 2.353 62 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 62 I C 0.308 176.419 176.117 -0.009 0.000 0.992 62 I CA -0.664 60.628 61.300 -0.013 0.000 1.268 62 I CB 0.936 38.952 38.000 0.027 0.000 1.387 62 I HN 0.024 nan 8.210 nan 0.000 0.478 63 R N 5.421 125.934 120.500 0.021 0.000 2.640 63 R HA 0.039 4.379 4.340 -0.000 0.000 0.270 63 R C 1.017 177.347 176.300 0.051 0.000 1.024 63 R CA 0.078 56.194 56.100 0.026 0.000 1.085 63 R CB 0.371 30.688 30.300 0.029 0.000 0.963 63 R HN 0.630 nan 8.270 nan 0.000 0.426 64 K N 1.397 121.818 120.400 0.035 0.000 1.991 64 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 64 K C 1.962 178.621 176.600 0.098 0.000 1.049 64 K CA 1.359 57.677 56.287 0.051 0.000 0.932 64 K CB -0.193 32.322 32.500 0.026 0.000 0.717 64 K HN 0.252 nan 8.250 nan 0.000 0.441 65 L N 1.594 122.855 121.223 0.062 0.000 1.970 65 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 65 L C -1.232 175.669 176.870 0.051 0.000 1.071 65 L CA 1.895 56.763 54.840 0.048 0.000 0.751 65 L CB -1.207 40.868 42.059 0.028 0.000 0.889 65 L HN 0.031 nan 8.230 nan 0.000 0.432 66 P HA -0.273 nan 4.420 nan 0.000 0.215 66 P C 1.786 179.117 177.300 0.053 0.000 1.163 66 P CA 1.910 65.037 63.100 0.045 0.000 0.894 66 P CB -0.346 31.388 31.700 0.056 0.000 0.791 67 F N 0.360 120.293 119.950 -0.030 0.000 2.126 67 F HA -0.250 4.276 4.527 -0.000 0.000 0.299 67 F C 2.550 178.308 175.800 -0.070 0.000 1.096 67 F CA 1.778 59.754 58.000 -0.039 0.000 1.255 67 F CB -0.705 38.276 39.000 -0.031 0.000 0.997 67 F HN -0.102 nan 8.300 nan 0.000 0.479 68 Q N 0.108 119.962 119.800 0.090 0.000 2.135 68 Q HA -0.228 4.111 4.340 -0.000 0.000 0.204 68 Q C 2.378 178.262 176.000 -0.193 0.000 0.981 68 Q CA 1.718 57.488 55.803 -0.056 0.000 0.856 68 Q CB -0.120 28.619 28.738 0.002 0.000 0.902 68 Q HN 0.431 nan 8.270 nan 0.000 0.425 69 R N -0.254 120.167 120.500 -0.132 0.000 2.075 69 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 69 R C 2.380 178.575 176.300 -0.175 0.000 1.126 69 R CA 1.102 57.127 56.100 -0.124 0.000 0.963 69 R CB -0.365 29.893 30.300 -0.071 0.000 0.858 69 R HN 0.257 nan 8.270 nan 0.000 0.435 70 L N 0.924 122.010 121.223 -0.228 0.000 2.042 70 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 70 L C 2.036 178.715 176.870 -0.319 0.000 1.076 70 L CA 1.603 56.284 54.840 -0.264 0.000 0.749 70 L CB -0.357 41.508 42.059 -0.322 0.000 0.893 70 L HN -0.081 nan 8.230 nan 0.000 0.432 71 V N -0.035 119.596 119.914 -0.471 0.000 2.237 71 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 71 V C 2.706 178.609 176.094 -0.317 0.000 1.046 71 V CA 2.248 64.279 62.300 -0.448 0.000 1.007 71 V CB -0.681 30.785 31.823 -0.593 0.000 0.638 71 V HN 0.460 nan 8.190 nan 0.000 0.445 72 R N -0.264 120.035 120.500 -0.335 0.000 2.103 72 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 72 R C 2.384 178.659 176.300 -0.041 0.000 1.142 72 R CA 1.911 57.915 56.100 -0.160 0.000 0.960 72 R CB -0.420 29.805 30.300 -0.125 0.000 0.858 72 R HN 0.700 nan 8.270 nan 0.000 0.439 73 E N 1.098 121.255 120.200 -0.072 0.000 2.038 73 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 73 E C 1.958 178.552 176.600 -0.010 0.000 1.000 73 E CA 1.293 57.669 56.400 -0.040 0.000 0.803 73 E CB -0.061 29.603 29.700 -0.060 0.000 0.750 73 E HN 0.301 nan 8.360 nan 0.000 0.448 74 I N 0.935 121.501 120.570 -0.007 0.000 2.315 74 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 74 I C 2.581 178.824 176.117 0.211 0.000 1.117 74 I CA 0.916 62.258 61.300 0.070 0.000 1.404 74 I CB -0.278 37.765 38.000 0.072 0.000 1.071 74 I HN 0.203 nan 8.210 nan 0.000 0.419 75 A N 0.088 123.029 122.820 0.202 0.000 1.873 75 A HA -0.283 4.037 4.320 -0.000 0.000 0.215 75 A C 2.308 180.047 177.584 0.259 0.000 1.186 75 A CA 1.770 53.996 52.037 0.316 0.000 0.616 75 A CB -0.748 18.518 19.000 0.442 0.000 0.823 75 A HN 0.460 nan 8.150 nan 0.000 0.442 76 Q N -0.375 119.520 119.800 0.160 0.000 2.112 76 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 76 Q C 1.309 177.340 176.000 0.052 0.000 0.987 76 Q CA 1.987 57.848 55.803 0.097 0.000 0.858 76 Q CB -0.225 28.546 28.738 0.056 0.000 0.905 76 Q HN 0.622 nan 8.270 nan 0.000 0.420 77 D N -0.497 119.902 120.400 -0.001 0.000 2.190 77 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 77 D C 1.425 177.612 176.300 -0.189 0.000 0.992 77 D CA 1.124 55.048 54.000 -0.126 0.000 0.854 77 D CB -0.257 40.402 40.800 -0.234 0.000 0.936 77 D HN 0.329 nan 8.370 nan 0.000 0.462 78 F N -0.174 119.783 119.950 0.010 0.000 2.416 78 F HA 0.117 4.644 4.527 -0.000 0.000 0.296 78 F C 1.270 177.073 175.800 0.005 0.000 1.099 78 F CA 0.568 58.572 58.000 0.007 0.000 1.427 78 F CB 0.480 39.486 39.000 0.011 0.000 1.079 78 F HN -0.312 nan 8.300 nan 0.000 0.536 79 K N 0.056 120.562 120.400 0.177 0.000 2.580 79 K HA 0.173 4.493 4.320 -0.000 0.000 0.258 79 K C -0.661 175.984 176.600 0.075 0.000 0.936 79 K CA -0.180 56.170 56.287 0.105 0.000 0.852 79 K CB 1.655 34.212 32.500 0.094 0.000 1.329 79 K HN 0.025 nan 8.250 nan 0.000 0.430 80 T N -0.934 113.648 114.554 0.047 0.000 2.824 80 T HA 0.281 4.631 4.350 -0.000 0.000 0.277 80 T C -0.269 174.450 174.700 0.032 0.000 0.975 80 T CA -0.412 61.710 62.100 0.038 0.000 0.966 80 T CB 0.359 69.241 68.868 0.023 0.000 1.054 80 T HN 0.615 nan 8.240 nan 0.000 0.533 81 D N 0.589 121.007 120.400 0.030 0.000 2.980 81 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 81 D C -0.749 175.561 176.300 0.017 0.000 1.225 81 D CA 0.553 54.567 54.000 0.024 0.000 0.804 81 D CB -1.059 39.748 40.800 0.013 0.000 0.906 81 D HN 0.487 nan 8.370 nan 0.000 0.396 82 L N 0.471 121.715 121.223 0.035 0.000 2.370 82 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 82 L C 0.698 177.591 176.870 0.038 0.000 1.002 82 L CA -0.924 53.915 54.840 -0.002 0.000 0.818 82 L CB 2.027 44.073 42.059 -0.022 0.000 1.325 82 L HN -0.054 nan 8.230 nan 0.000 0.418 83 R N 1.198 121.675 120.500 -0.037 0.000 2.873 83 R HA 0.693 5.033 4.340 -0.000 0.000 0.264 83 R C -1.656 174.594 176.300 -0.084 0.000 1.026 83 R CA -0.603 55.522 56.100 0.043 0.000 1.002 83 R CB 2.063 32.377 30.300 0.024 0.000 1.174 83 R HN 0.238 nan 8.270 nan 0.000 0.488 84 F N 0.709 120.667 119.950 0.013 0.000 2.539 84 F HA 0.287 4.814 4.527 -0.000 0.000 0.318 84 F C 0.075 175.886 175.800 0.018 0.000 1.135 84 F CA -0.684 57.326 58.000 0.017 0.000 0.915 84 F CB 2.196 41.210 39.000 0.023 0.000 1.176 84 F HN 0.234 nan 8.300 nan 0.000 0.440 85 Q N 1.359 121.245 119.800 0.143 0.000 2.361 85 Q HA 0.065 4.405 4.340 -0.000 0.000 0.276 85 Q C 1.292 177.383 176.000 0.152 0.000 1.022 85 Q CA 0.433 56.303 55.803 0.111 0.000 0.898 85 Q CB 1.045 29.822 28.738 0.064 0.000 1.246 85 Q HN 0.893 nan 8.270 nan 0.000 0.410 86 S N 0.516 116.280 115.700 0.106 0.000 2.383 86 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 86 S C 1.829 176.484 174.600 0.091 0.000 1.030 86 S CA 1.534 59.791 58.200 0.094 0.000 1.002 86 S CB -0.336 62.901 63.200 0.062 0.000 0.829 86 S HN 0.717 nan 8.310 nan 0.000 0.467 87 S N 1.690 117.437 115.700 0.078 0.000 2.515 87 S HA 0.328 4.797 4.470 -0.000 0.000 0.231 87 S C 1.826 176.480 174.600 0.090 0.000 0.987 87 S CA 0.432 58.672 58.200 0.066 0.000 0.936 87 S CB -0.524 62.703 63.200 0.046 0.000 0.766 87 S HN 0.763 nan 8.310 nan 0.000 0.528 88 A N 1.612 124.516 122.820 0.139 0.000 1.898 88 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 88 A C 2.302 180.017 177.584 0.218 0.000 1.183 88 A CA 1.260 53.413 52.037 0.194 0.000 0.622 88 A CB -0.904 18.265 19.000 0.281 0.000 0.824 88 A HN 0.453 nan 8.150 nan 0.000 0.444 89 V N -0.068 119.965 119.914 0.199 0.000 2.343 89 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 89 V C 2.616 178.795 176.094 0.142 0.000 1.051 89 V CA 1.872 64.260 62.300 0.147 0.000 1.036 89 V CB -0.763 31.104 31.823 0.073 0.000 0.654 89 V HN 0.457 nan 8.190 nan 0.000 0.451 90 M N 0.053 119.700 119.600 0.078 0.000 2.175 90 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 90 M C 2.422 178.725 176.300 0.005 0.000 1.063 90 M CA 1.961 57.269 55.300 0.012 0.000 1.119 90 M CB -1.528 31.078 32.600 0.009 0.000 1.377 90 M HN 0.407 nan 8.290 nan 0.000 0.415 91 A N 0.582 123.430 122.820 0.046 0.000 1.865 91 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 91 A C 2.306 179.921 177.584 0.052 0.000 1.191 91 A CA 1.527 53.589 52.037 0.043 0.000 0.623 91 A CB -1.044 17.990 19.000 0.057 0.000 0.826 91 A HN 0.463 nan 8.150 nan 0.000 0.444 92 L N -0.936 120.354 121.223 0.112 0.000 2.079 92 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 92 L C 2.895 179.853 176.870 0.147 0.000 1.081 92 L CA 1.927 56.872 54.840 0.175 0.000 0.752 92 L CB -0.475 41.749 42.059 0.274 0.000 0.896 92 L HN 0.609 nan 8.230 nan 0.000 0.433 93 Q N -0.238 119.511 119.800 -0.085 0.000 2.079 93 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 93 Q C 2.167 177.996 176.000 -0.285 0.000 0.974 93 Q CA 1.218 56.640 55.803 -0.635 0.000 0.840 93 Q CB 0.133 28.273 28.738 -0.998 0.000 0.898 93 Q HN 0.365 nan 8.270 nan 0.000 0.430 94 E N 0.144 120.259 120.200 -0.141 0.000 2.085 94 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 94 E C 1.815 178.401 176.600 -0.024 0.000 0.994 94 E CA 1.238 57.595 56.400 -0.072 0.000 0.801 94 E CB -0.195 29.483 29.700 -0.036 0.000 0.743 94 E HN 0.489 nan 8.360 nan 0.000 0.453 95 A N 0.568 123.391 122.820 0.004 0.000 1.929 95 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 95 A C 2.482 180.110 177.584 0.073 0.000 1.176 95 A CA 1.444 53.505 52.037 0.039 0.000 0.628 95 A CB -0.308 18.715 19.000 0.037 0.000 0.816 95 A HN 0.137 nan 8.150 nan 0.000 0.444 96 S N -0.249 115.494 115.700 0.071 0.000 2.368 96 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 96 S C 1.866 176.548 174.600 0.137 0.000 1.029 96 S CA 1.395 59.679 58.200 0.139 0.000 0.988 96 S CB -0.244 63.102 63.200 0.244 0.000 0.838 96 S HN 0.691 nan 8.310 nan 0.000 0.462 97 E N 1.331 121.553 120.200 0.037 0.000 2.072 97 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 97 E C 2.383 179.015 176.600 0.052 0.000 0.982 97 E CA 0.922 57.341 56.400 0.031 0.000 0.803 97 E CB -0.251 29.428 29.700 -0.035 0.000 0.755 97 E HN 0.485 nan 8.360 nan 0.000 0.453 98 A N 1.202 124.052 122.820 0.051 0.000 1.940 98 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 98 A C 2.062 179.693 177.584 0.077 0.000 1.176 98 A CA 1.476 53.546 52.037 0.055 0.000 0.631 98 A CB -0.775 18.254 19.000 0.049 0.000 0.814 98 A HN 0.417 nan 8.150 nan 0.000 0.446 99 Y N 0.350 120.644 120.300 -0.010 0.000 2.163 99 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 99 Y C 1.919 177.785 175.900 -0.055 0.000 1.136 99 Y CA 1.844 59.929 58.100 -0.026 0.000 1.147 99 Y CB -0.274 38.174 38.460 -0.021 0.000 0.987 99 Y HN 0.201 nan 8.280 nan 0.000 0.509 100 L N -1.071 120.109 121.223 -0.072 0.000 2.056 100 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 100 L C 2.381 179.120 176.870 -0.219 0.000 1.078 100 L CA 1.052 55.739 54.840 -0.255 0.000 0.749 100 L CB -0.740 41.304 42.059 -0.024 0.000 0.901 100 L HN 0.125 nan 8.230 nan 0.000 0.433 101 V N 0.290 120.210 119.914 0.009 0.000 2.332 101 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 101 V C 2.796 178.900 176.094 0.017 0.000 1.055 101 V CA 1.887 64.249 62.300 0.104 0.000 1.038 101 V CB -0.991 30.877 31.823 0.075 0.000 0.651 101 V HN 0.494 nan 8.190 nan 0.000 0.450 102 A N -0.160 122.615 122.820 -0.076 0.000 1.883 102 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 102 A C 2.188 179.668 177.584 -0.173 0.000 1.186 102 A CA 2.263 54.238 52.037 -0.103 0.000 0.624 102 A CB -0.686 18.248 19.000 -0.111 0.000 0.822 102 A HN 0.450 nan 8.150 nan 0.000 0.444 103 L N -1.288 119.711 121.223 -0.374 0.000 2.079 103 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 103 L C 2.240 178.942 176.870 -0.281 0.000 1.081 103 L CA 1.788 56.365 54.840 -0.439 0.000 0.752 103 L CB -0.667 40.945 42.059 -0.745 0.000 0.896 103 L HN 0.448 nan 8.230 nan 0.000 0.433 104 F N -0.220 119.654 119.950 -0.128 0.000 2.146 104 F HA -0.189 4.337 4.527 -0.000 0.000 0.298 104 F C 2.347 178.112 175.800 -0.057 0.000 1.096 104 F CA 1.138 59.092 58.000 -0.077 0.000 1.275 104 F CB -0.232 38.730 39.000 -0.063 0.000 1.008 104 F HN 0.124 nan 8.300 nan 0.000 0.480 105 E N 0.492 120.767 120.200 0.125 0.000 2.048 105 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 105 E C 1.755 178.373 176.600 0.030 0.000 1.021 105 E CA 1.853 58.288 56.400 0.058 0.000 0.825 105 E CB -0.255 29.460 29.700 0.026 0.000 0.756 105 E HN 0.306 nan 8.360 nan 0.000 0.454 106 D N -0.254 120.140 120.400 -0.009 0.000 2.123 106 D HA -0.125 4.514 4.640 -0.000 0.000 0.196 106 D C 2.028 178.325 176.300 -0.004 0.000 0.992 106 D CA 1.472 55.458 54.000 -0.024 0.000 0.833 106 D CB -0.569 40.195 40.800 -0.059 0.000 0.954 106 D HN 0.142 nan 8.370 nan 0.000 0.455 107 T N 0.774 115.335 114.554 0.011 0.000 2.684 107 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 107 T C 1.732 176.473 174.700 0.068 0.000 1.036 107 T CA 1.294 63.422 62.100 0.046 0.000 1.148 107 T CB -0.355 68.578 68.868 0.109 0.000 0.863 107 T HN 0.064 nan 8.240 nan 0.000 0.436 108 N N 1.148 119.898 118.700 0.083 0.000 2.094 108 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 108 N C 1.775 177.314 175.510 0.049 0.000 1.023 108 N CA 1.147 54.234 53.050 0.062 0.000 0.857 108 N CB -0.567 37.952 38.487 0.054 0.000 1.013 108 N HN 0.355 nan 8.380 nan 0.000 0.426 109 L N -0.403 120.844 121.223 0.040 0.000 2.083 109 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 109 L C 2.454 179.357 176.870 0.055 0.000 1.083 109 L CA 0.815 55.676 54.840 0.037 0.000 0.752 109 L CB -0.443 41.623 42.059 0.012 0.000 0.899 109 L HN 0.298 nan 8.230 nan 0.000 0.433 110 C N -0.389 118.937 119.300 0.044 0.000 2.429 110 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 110 C C 3.125 178.175 174.990 0.101 0.000 1.262 110 C CA 0.737 59.794 59.018 0.065 0.000 1.733 110 C CB -0.969 26.793 27.740 0.037 0.000 2.010 110 C HN 0.628 nan 8.230 nan 0.000 0.483 111 A N 0.592 123.456 122.820 0.073 0.000 1.865 111 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 111 A C 1.983 179.604 177.584 0.061 0.000 1.191 111 A CA 1.845 53.918 52.037 0.060 0.000 0.623 111 A CB -0.681 18.347 19.000 0.046 0.000 0.826 111 A HN 0.573 nan 8.150 nan 0.000 0.444 112 I N -1.264 119.344 120.570 0.064 0.000 2.264 112 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 112 I C 2.450 178.614 176.117 0.077 0.000 1.111 112 I CA 1.794 63.128 61.300 0.056 0.000 1.382 112 I CB -0.450 37.581 38.000 0.053 0.000 1.060 112 I HN 0.556 nan 8.210 nan 0.000 0.418 113 H N 1.171 120.245 119.070 0.007 0.000 2.422 113 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 113 H C 1.972 177.303 175.328 0.006 0.000 1.098 113 H CA 1.515 57.566 56.048 0.006 0.000 1.315 113 H CB 0.055 29.821 29.762 0.006 0.000 1.382 113 H HN 0.322 nan 8.280 nan 0.000 0.523 114 A N 0.052 122.877 122.820 0.008 0.000 2.259 114 A HA 0.113 4.433 4.320 -0.000 0.000 0.208 114 A C 0.749 178.306 177.584 -0.045 0.000 1.201 114 A CA 0.443 52.455 52.037 -0.042 0.000 0.824 114 A CB -0.359 18.651 19.000 0.016 0.000 0.838 114 A HN 0.546 nan 8.150 nan 0.000 0.485 115 K N -1.105 119.269 120.400 -0.043 0.000 3.071 115 K HA -0.183 4.136 4.320 -0.000 0.000 0.265 115 K C -0.039 176.554 176.600 -0.011 0.000 1.060 115 K CA 0.968 57.238 56.287 -0.029 0.000 0.767 115 K CB -1.178 31.296 32.500 -0.043 0.000 1.241 115 K HN 0.663 nan 8.250 nan 0.000 0.486 116 R N -0.526 119.975 120.500 0.001 0.000 2.902 116 R HA 0.472 4.811 4.340 -0.000 0.000 0.258 116 R C 1.048 177.354 176.300 0.010 0.000 1.071 116 R CA -0.166 55.937 56.100 0.006 0.000 1.024 116 R CB 1.419 31.726 30.300 0.011 0.000 1.184 116 R HN 0.063 nan 8.270 nan 0.000 0.492 117 V N -3.197 116.722 119.914 0.008 0.000 3.432 117 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 117 V C -0.089 176.009 176.094 0.006 0.000 1.464 117 V CA -0.094 62.210 62.300 0.007 0.000 1.046 117 V CB 1.088 32.912 31.823 0.003 0.000 0.887 117 V HN 0.557 nan 8.190 nan 0.000 0.441 118 T N 4.791 119.350 114.554 0.009 0.000 2.770 118 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 118 T C 0.102 174.814 174.700 0.020 0.000 0.997 118 T CA -0.151 61.954 62.100 0.008 0.000 0.949 118 T CB 1.336 70.208 68.868 0.007 0.000 0.941 118 T HN 0.565 nan 8.240 nan 0.000 0.457 119 I N 1.955 122.540 120.570 0.025 0.000 2.692 119 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 119 I C -0.135 176.011 176.117 0.048 0.000 1.159 119 I CA -0.211 61.118 61.300 0.049 0.000 1.423 119 I CB 0.234 38.284 38.000 0.082 0.000 1.380 119 I HN 0.533 nan 8.210 nan 0.000 0.580 120 M N 4.155 123.787 119.600 0.052 0.000 2.631 120 M HA 0.444 4.924 4.480 -0.000 0.000 0.288 120 M C -2.253 174.077 176.300 0.049 0.000 1.260 120 M CA -1.679 53.648 55.300 0.046 0.000 0.842 120 M CB 1.363 33.983 32.600 0.033 0.000 1.743 120 M HN 0.143 nan 8.290 nan 0.000 0.461 121 P HA -0.247 nan 4.420 nan 0.000 0.217 121 P C 0.931 178.249 177.300 0.029 0.000 1.151 121 P CA 1.825 64.948 63.100 0.037 0.000 0.849 121 P CB -0.174 31.545 31.700 0.031 0.000 0.787 122 K N -0.741 119.676 120.400 0.028 0.000 2.103 122 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 122 K C 1.402 178.018 176.600 0.027 0.000 1.048 122 K CA 1.784 58.086 56.287 0.025 0.000 0.930 122 K CB -1.052 31.463 32.500 0.025 0.000 0.716 122 K HN 0.115 nan 8.250 nan 0.000 0.444 123 D N 1.585 122.006 120.400 0.034 0.000 2.123 123 D HA -0.115 4.524 4.640 -0.000 0.000 0.196 123 D C 2.148 178.460 176.300 0.021 0.000 0.992 123 D CA 1.197 55.219 54.000 0.036 0.000 0.833 123 D CB -0.192 40.638 40.800 0.050 0.000 0.954 123 D HN 0.311 nan 8.370 nan 0.000 0.455 124 I N 0.805 121.386 120.570 0.018 0.000 2.252 124 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 124 I C 2.359 178.467 176.117 -0.015 0.000 1.102 124 I CA 1.109 62.400 61.300 -0.014 0.000 1.385 124 I CB -0.242 37.746 38.000 -0.020 0.000 1.064 124 I HN -0.025 nan 8.210 nan 0.000 0.414 125 Q N 0.120 119.921 119.800 0.002 0.000 2.172 125 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 125 Q C 2.200 178.201 176.000 0.003 0.000 0.964 125 Q CA 1.043 56.849 55.803 0.004 0.000 0.855 125 Q CB -0.077 28.667 28.738 0.010 0.000 0.918 125 Q HN 0.364 nan 8.270 nan 0.000 0.444 126 L N 0.642 121.868 121.223 0.004 0.000 2.056 126 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 126 L C 2.166 179.029 176.870 -0.011 0.000 1.078 126 L CA 1.843 56.684 54.840 0.001 0.000 0.749 126 L CB -0.741 41.323 42.059 0.009 0.000 0.901 126 L HN 0.130 nan 8.230 nan 0.000 0.433 127 A N -0.247 122.562 122.820 -0.018 0.000 1.865 127 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 127 A C 2.391 179.959 177.584 -0.027 0.000 1.191 127 A CA 1.949 53.967 52.037 -0.033 0.000 0.623 127 A CB -0.613 18.356 19.000 -0.052 0.000 0.826 127 A HN 0.489 nan 8.150 nan 0.000 0.444 128 R N -1.163 119.325 120.500 -0.020 0.000 2.148 128 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 128 R C 2.418 178.722 176.300 0.007 0.000 1.103 128 R CA 1.315 57.416 56.100 0.001 0.000 0.983 128 R CB -0.286 30.021 30.300 0.013 0.000 0.874 128 R HN 0.602 nan 8.270 nan 0.000 0.451 129 R N 1.163 121.664 120.500 0.002 0.000 2.066 129 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 129 R C 2.230 178.529 176.300 -0.001 0.000 1.131 129 R CA 1.199 57.301 56.100 0.003 0.000 0.955 129 R CB -0.159 30.143 30.300 0.003 0.000 0.851 129 R HN 0.107 nan 8.270 nan 0.000 0.432 130 I N 0.469 121.034 120.570 -0.008 0.000 2.226 130 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 130 I C 2.092 178.204 176.117 -0.007 0.000 1.100 130 I CA 1.292 62.584 61.300 -0.012 0.000 1.374 130 I CB -0.301 37.684 38.000 -0.025 0.000 1.057 130 I HN 0.187 nan 8.210 nan 0.000 0.413 131 R N 1.082 121.580 120.500 -0.004 0.000 2.293 131 R HA -0.043 4.297 4.340 -0.000 0.000 0.219 131 R C 1.376 177.685 176.300 0.014 0.000 1.091 131 R CA 0.728 56.832 56.100 0.006 0.000 1.004 131 R CB -0.407 29.902 30.300 0.015 0.000 0.865 131 R HN 0.559 nan 8.270 nan 0.000 0.469 132 G N 1.494 110.300 108.800 0.011 0.000 2.221 132 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 132 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 132 G C -0.239 174.671 174.900 0.017 0.000 1.041 132 G CA 0.276 45.383 45.100 0.012 0.000 0.807 132 G HN 0.419 nan 8.290 nan 0.000 0.502 133 E N 0.000 120.215 120.200 0.025 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.419 56.400 0.031 0.000 0.976 133 E CB 0.000 29.735 29.700 0.059 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440