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 3e83_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.709 176.600 0.182 0.000 1.382 23 E CA 0.000 56.480 56.400 0.133 0.000 0.976 23 E CB 0.000 29.777 29.700 0.129 0.000 0.812 24 F N 2.859 122.866 119.950 0.096 0.000 2.202 24 F HA -0.112 4.416 4.527 0.001 0.000 0.301 24 F C 2.186 178.121 175.800 0.225 0.000 1.082 24 F CA 2.320 60.408 58.000 0.147 0.000 1.313 24 F CB 0.147 39.188 39.000 0.067 0.000 1.024 24 F HN 0.151 nan 8.300 nan 0.000 0.495 25 Q N -0.315 119.598 119.800 0.188 0.000 2.079 25 Q HA -0.142 4.198 4.340 0.001 0.000 0.200 25 Q C 2.309 178.364 176.000 0.091 0.000 0.974 25 Q CA 1.842 57.715 55.803 0.118 0.000 0.840 25 Q CB -0.377 28.443 28.738 0.137 0.000 0.898 25 Q HN 0.372 nan 8.270 nan 0.000 0.430 26 V N 1.118 121.076 119.914 0.073 0.000 2.358 26 V HA -0.226 3.895 4.120 0.001 0.000 0.246 26 V C 2.174 178.269 176.094 0.002 0.000 1.047 26 V CA 1.398 63.723 62.300 0.042 0.000 1.035 26 V CB -0.507 31.343 31.823 0.045 0.000 0.658 26 V HN 0.331 nan 8.190 nan 0.000 0.452 27 L N -1.083 120.154 121.223 0.022 0.000 2.083 27 L HA -0.175 4.166 4.340 0.001 0.000 0.209 27 L C 2.382 179.148 176.870 -0.174 0.000 1.083 27 L CA 1.709 56.559 54.840 0.016 0.000 0.752 27 L CB -0.578 41.592 42.059 0.185 0.000 0.899 27 L HN 0.378 nan 8.230 nan 0.000 0.433 28 F N 0.345 120.069 119.950 -0.376 0.000 2.075 28 F HA -0.212 4.316 4.527 0.001 0.000 0.297 28 F C 2.276 177.813 175.800 -0.437 0.000 1.113 28 F CA 1.694 59.319 58.000 -0.625 0.000 1.218 28 F CB -0.406 38.313 39.000 -0.469 0.000 0.984 28 F HN -0.267 nan 8.300 nan 0.000 0.472 29 V N 0.943 120.716 119.914 -0.236 0.000 2.287 29 V HA -0.323 3.798 4.120 0.001 0.000 0.248 29 V C 2.573 178.493 176.094 -0.289 0.000 1.053 29 V CA 2.095 64.245 62.300 -0.251 0.000 1.027 29 V CB -0.811 30.986 31.823 -0.042 0.000 0.646 29 V HN 0.411 nan 8.190 nan 0.000 0.447 30 L N -0.409 120.683 121.223 -0.219 0.000 2.083 30 L HA -0.193 4.147 4.340 0.001 0.000 0.209 30 L C 2.599 179.320 176.870 -0.249 0.000 1.083 30 L CA 1.950 56.684 54.840 -0.177 0.000 0.752 30 L CB -0.803 41.190 42.059 -0.110 0.000 0.899 30 L HN 0.385 nan 8.230 nan 0.000 0.433 31 T N -0.133 114.177 114.554 -0.407 0.000 2.777 31 T HA -0.095 4.256 4.350 0.001 0.000 0.266 31 T C 1.958 176.403 174.700 -0.426 0.000 1.040 31 T CA 0.887 62.710 62.100 -0.463 0.000 1.141 31 T CB 0.005 68.394 68.868 -0.798 0.000 0.868 31 T HN 0.083 nan 8.240 nan 0.000 0.444 32 I N 1.289 121.529 120.570 -0.550 0.000 2.163 32 I HA -0.100 4.071 4.170 0.001 0.000 0.243 32 I C 2.343 178.327 176.117 -0.222 0.000 1.085 32 I CA 1.362 62.403 61.300 -0.433 0.000 1.347 32 I CB -1.294 36.379 38.000 -0.544 0.000 1.044 32 I HN 0.274 nan 8.210 nan 0.000 0.408 33 L N 0.089 121.203 121.223 -0.182 0.000 2.083 33 L HA -0.202 4.138 4.340 0.001 0.000 0.209 33 L C 2.558 179.415 176.870 -0.021 0.000 1.083 33 L CA 1.424 56.214 54.840 -0.083 0.000 0.752 33 L CB -0.880 41.138 42.059 -0.068 0.000 0.899 33 L HN 0.236 nan 8.230 nan 0.000 0.433 34 T N 0.102 114.636 114.554 -0.033 0.000 2.777 34 T HA -0.121 4.229 4.350 0.001 0.000 0.266 34 T C 1.943 176.747 174.700 0.174 0.000 1.040 34 T CA 1.137 63.277 62.100 0.066 0.000 1.141 34 T CB -0.178 68.668 68.868 -0.036 0.000 0.868 34 T HN 0.198 nan 8.240 nan 0.000 0.444 35 L N 0.228 121.486 121.223 0.057 0.000 2.141 35 L HA 0.035 4.376 4.340 0.001 0.000 0.209 35 L C 2.406 179.339 176.870 0.104 0.000 1.094 35 L CA 0.961 55.865 54.840 0.107 0.000 0.763 35 L CB -0.563 41.489 42.059 -0.011 0.000 0.908 35 L HN 0.267 nan 8.230 nan 0.000 0.437 36 I N -0.869 119.726 120.570 0.041 0.000 2.226 36 I HA -0.297 3.874 4.170 0.001 0.000 0.245 36 I C 2.842 178.992 176.117 0.055 0.000 1.100 36 I CA 1.308 62.627 61.300 0.032 0.000 1.374 36 I CB -0.258 37.741 38.000 -0.001 0.000 1.057 36 I HN 0.217 nan 8.210 nan 0.000 0.413 37 S N 0.800 116.552 115.700 0.086 0.000 2.368 37 S HA -0.137 4.334 4.470 0.001 0.000 0.225 37 S C 2.113 176.740 174.600 0.045 0.000 1.030 37 S CA 1.690 59.943 58.200 0.088 0.000 0.999 37 S CB -0.599 62.696 63.200 0.157 0.000 0.844 37 S HN 0.550 nan 8.310 nan 0.000 0.459 38 G N 0.123 108.981 108.800 0.097 0.000 2.408 38 G HA2 -0.129 3.832 3.960 0.001 0.000 0.217 38 G HA3 -0.129 3.832 3.960 0.001 0.000 0.217 38 G C 1.508 176.499 174.900 0.151 0.000 1.150 38 G CA 1.398 46.497 45.100 -0.001 0.000 0.776 38 G HN 0.556 nan 8.290 nan 0.000 0.542 39 T N 1.366 116.012 114.554 0.153 0.000 2.746 39 T HA -0.064 4.287 4.350 0.001 0.000 0.267 39 T C 2.377 177.094 174.700 0.029 0.000 1.039 39 T CA 1.029 63.203 62.100 0.123 0.000 1.142 39 T CB -0.143 68.772 68.868 0.079 0.000 0.866 39 T HN 0.250 nan 8.240 nan 0.000 0.444 40 I N 0.098 120.656 120.570 -0.021 0.000 2.202 40 I HA -0.094 4.076 4.170 0.001 0.000 0.242 40 I C 2.101 178.097 176.117 -0.202 0.000 1.091 40 I CA 1.176 62.426 61.300 -0.084 0.000 1.368 40 I CB -0.365 37.599 38.000 -0.061 0.000 1.058 40 I HN 0.141 nan 8.210 nan 0.000 0.410 41 F N 1.278 120.963 119.950 -0.441 0.000 2.069 41 F HA -0.305 4.221 4.527 -0.001 0.000 0.298 41 F C 2.342 177.736 175.800 -0.676 0.000 1.113 41 F CA 1.800 59.329 58.000 -0.785 0.000 1.214 41 F CB -0.622 37.436 39.000 -1.570 0.000 0.978 41 F HN -0.023 nan 8.300 nan 0.000 0.474 42 Y N 0.230 120.368 120.300 -0.269 0.000 2.293 42 Y HA -0.188 4.363 4.550 0.002 0.000 0.291 42 Y C 2.884 178.598 175.900 -0.310 0.000 1.137 42 Y CA 1.113 59.057 58.100 -0.260 0.000 1.202 42 Y CB -0.798 37.656 38.460 -0.011 0.000 0.990 42 Y HN 0.192 nan 8.280 nan 0.000 0.537 43 S N -1.503 114.122 115.700 -0.124 0.000 2.406 43 S HA -0.140 4.330 4.470 0.001 0.000 0.228 43 S C 1.808 176.285 174.600 -0.204 0.000 1.020 43 S CA 1.488 59.605 58.200 -0.137 0.000 0.965 43 S CB -0.785 62.359 63.200 -0.093 0.000 0.798 43 S HN 0.335 nan 8.310 nan 0.000 0.488 44 T N 2.068 116.439 114.554 -0.306 0.000 2.781 44 T HA 0.121 4.471 4.350 0.001 0.000 0.252 44 T C 1.953 176.429 174.700 -0.373 0.000 1.039 44 T CA 1.256 63.168 62.100 -0.314 0.000 1.147 44 T CB -0.439 68.234 68.868 -0.326 0.000 0.865 44 T HN 0.257 nan 8.240 nan 0.000 0.423 45 V N 1.502 121.022 119.914 -0.656 0.000 2.488 45 V HA 0.015 4.135 4.120 0.001 0.000 0.246 45 V C 2.231 178.117 176.094 -0.347 0.000 1.046 45 V CA 1.268 63.198 62.300 -0.616 0.000 1.053 45 V CB -0.330 30.723 31.823 -1.283 0.000 0.679 45 V HN 0.383 nan 8.190 nan 0.000 0.458 46 E N -0.152 119.866 120.200 -0.304 0.000 2.474 46 E HA 0.188 4.538 4.350 0.001 0.000 0.195 46 E C 1.698 178.250 176.600 -0.080 0.000 1.039 46 E CA 0.704 57.067 56.400 -0.061 0.000 0.881 46 E CB 0.493 30.284 29.700 0.153 0.000 0.970 46 E HN 0.587 nan 8.360 nan 0.000 0.486 47 G N 2.051 110.766 108.800 -0.141 0.000 2.225 47 G HA2 -0.297 3.663 3.960 0.001 0.000 0.267 47 G HA3 -0.297 3.663 3.960 0.001 0.000 0.267 47 G C 0.316 175.135 174.900 -0.135 0.000 1.024 47 G CA 0.408 45.437 45.100 -0.119 0.000 0.784 47 G HN 0.199 nan 8.290 nan 0.000 0.507 48 L N -0.612 120.504 121.223 -0.178 0.000 2.439 48 L HA 0.437 4.778 4.340 0.001 0.000 0.261 48 L C 1.522 178.312 176.870 -0.134 0.000 1.153 48 L CA -0.923 53.789 54.840 -0.214 0.000 0.808 48 L CB 0.504 42.373 42.059 -0.318 0.000 1.126 48 L HN 0.152 nan 8.230 nan 0.000 0.460 49 R N 1.903 122.331 120.500 -0.119 0.000 2.643 49 R HA 0.045 4.385 4.340 0.001 0.000 0.270 49 R C -1.559 174.707 176.300 -0.058 0.000 1.061 49 R CA -1.277 54.777 56.100 -0.077 0.000 1.107 49 R CB 0.133 30.392 30.300 -0.068 0.000 0.999 49 R HN 0.358 nan 8.270 nan 0.000 0.460 50 P HA -0.240 nan 4.420 nan 0.000 0.216 50 P C 1.104 178.413 177.300 0.015 0.000 1.154 50 P CA 1.127 64.220 63.100 -0.011 0.000 0.865 50 P CB 0.079 31.772 31.700 -0.011 0.000 0.789 51 I N -0.448 120.127 120.570 0.009 0.000 2.315 51 I HA -0.191 3.979 4.170 0.001 0.000 0.248 51 I C 1.323 177.477 176.117 0.061 0.000 1.117 51 I CA 1.852 63.173 61.300 0.035 0.000 1.404 51 I CB -0.818 37.192 38.000 0.016 0.000 1.071 51 I HN -0.172 nan 8.210 nan 0.000 0.419 52 D N 0.710 121.115 120.400 0.008 0.000 2.183 52 D HA -0.048 4.592 4.640 0.001 0.000 0.203 52 D C 2.251 178.583 176.300 0.053 0.000 0.969 52 D CA 1.355 55.355 54.000 0.001 0.000 0.842 52 D CB -0.207 40.519 40.800 -0.123 0.000 0.957 52 D HN 0.471 nan 8.370 nan 0.000 0.484 53 A N 0.691 123.531 122.820 0.032 0.000 1.930 53 A HA -0.113 4.207 4.320 0.001 0.000 0.217 53 A C 2.128 179.836 177.584 0.208 0.000 1.175 53 A CA 0.862 52.969 52.037 0.116 0.000 0.627 53 A CB -0.577 18.490 19.000 0.112 0.000 0.815 53 A HN 0.245 nan 8.150 nan 0.000 0.443 54 L N -1.704 119.614 121.223 0.158 0.000 2.056 54 L HA -0.089 4.251 4.340 0.001 0.000 0.207 54 L C 2.271 179.228 176.870 0.144 0.000 1.078 54 L CA 2.260 57.188 54.840 0.146 0.000 0.749 54 L CB -0.905 41.215 42.059 0.102 0.000 0.901 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 Y N -0.812 119.524 120.300 0.060 0.000 2.097 55 Y HA -0.342 4.208 4.550 0.000 0.000 0.282 55 Y C 2.383 178.323 175.900 0.066 0.000 1.152 55 Y CA 2.268 60.398 58.100 0.051 0.000 1.136 55 Y CB -0.626 37.859 38.460 0.043 0.000 0.975 55 Y HN 0.287 nan 8.280 nan 0.000 0.498 56 F N 0.455 120.447 119.950 0.070 0.000 2.126 56 F HA -0.238 4.289 4.527 0.000 0.000 0.299 56 F C 2.453 178.213 175.800 -0.067 0.000 1.096 56 F CA 2.003 59.977 58.000 -0.045 0.000 1.255 56 F CB -0.789 38.104 39.000 -0.179 0.000 0.997 56 F HN 0.020 nan 8.300 nan 0.000 0.479 57 S N -0.343 115.368 115.700 0.017 0.000 2.368 57 S HA -0.164 4.306 4.470 0.001 0.000 0.225 57 S C 2.229 176.813 174.600 -0.027 0.000 1.030 57 S CA 1.345 59.645 58.200 0.166 0.000 0.999 57 S CB -0.640 62.796 63.200 0.393 0.000 0.844 57 S HN 0.249 nan 8.310 nan 0.000 0.459 58 V N 2.089 121.931 119.914 -0.119 0.000 2.307 58 V HA -0.137 3.984 4.120 0.001 0.000 0.245 58 V C 2.510 178.437 176.094 -0.277 0.000 1.045 58 V CA 1.760 63.947 62.300 -0.189 0.000 1.024 58 V CB -0.870 30.837 31.823 -0.195 0.000 0.651 58 V HN 0.576 nan 8.190 nan 0.000 0.449 59 V N -2.595 117.073 119.914 -0.411 0.000 2.759 59 V HA -0.159 3.962 4.120 0.001 0.000 0.256 59 V C 2.099 178.009 176.094 -0.306 0.000 1.080 59 V CA 2.274 64.355 62.300 -0.366 0.000 1.101 59 V CB -1.176 30.389 31.823 -0.430 0.000 0.698 59 V HN 0.525 nan 8.190 nan 0.000 0.477 60 T N 1.339 115.646 114.554 -0.412 0.000 2.732 60 T HA 0.104 4.455 4.350 0.001 0.000 0.261 60 T C 1.863 176.435 174.700 -0.215 0.000 1.040 60 T CA 1.896 63.776 62.100 -0.367 0.000 1.145 60 T CB -0.336 68.225 68.868 -0.512 0.000 0.866 60 T HN 0.416 nan 8.240 nan 0.000 0.427 61 L N 1.537 122.632 121.223 -0.214 0.000 2.275 61 L HA -0.042 4.298 4.340 0.001 0.000 0.215 61 L C 2.693 179.505 176.870 -0.097 0.000 1.119 61 L CA 1.325 56.044 54.840 -0.202 0.000 0.790 61 L CB -0.967 40.920 42.059 -0.287 0.000 0.919 61 L HN 0.457 nan 8.230 nan 0.000 0.443 62 T N -5.109 109.372 114.554 -0.120 0.000 3.129 62 T HA -0.016 4.335 4.350 0.001 0.000 0.251 62 T C 1.218 176.023 174.700 0.175 0.000 1.117 62 T CA 0.741 62.803 62.100 -0.063 0.000 1.034 62 T CB -0.133 68.633 68.868 -0.170 0.000 0.968 62 T HN 0.473 nan 8.240 nan 0.000 0.526 63 T N -1.589 112.997 114.554 0.053 0.000 6.974 63 T HA -0.273 4.078 4.350 0.001 0.000 0.287 63 T C 1.143 175.839 174.700 -0.007 0.000 2.146 63 T CA 0.774 62.882 62.100 0.014 0.000 3.451 63 T CB -2.683 66.199 68.868 0.024 0.000 1.630 63 T HN 0.361 nan 8.240 nan 0.000 1.173 64 V N 1.697 121.598 119.914 -0.022 0.000 2.343 64 V HA 0.327 4.447 4.120 0.001 0.000 0.247 64 V C 2.375 178.454 176.094 -0.024 0.000 1.051 64 V CA 2.307 64.595 62.300 -0.021 0.000 1.036 64 V CB -1.552 30.243 31.823 -0.047 0.000 0.654 64 V HN 1.997 nan 8.190 nan 0.000 0.451 65 G N -0.064 108.696 108.800 -0.066 0.000 2.829 65 G HA2 -0.185 3.775 3.960 0.001 0.000 0.628 65 G HA3 -0.185 3.775 3.960 0.001 0.000 0.628 65 G C -0.804 174.123 174.900 0.045 0.000 1.412 65 G CA 0.061 45.140 45.100 -0.034 0.000 0.864 65 G HN 0.607 nan 8.290 nan 0.000 0.544 66 D N -1.069 119.419 120.400 0.147 0.000 2.649 66 D HA 0.612 5.253 4.640 0.001 0.000 0.249 66 D C 1.158 177.580 176.300 0.203 0.000 1.112 66 D CA 0.459 54.611 54.000 0.253 0.000 0.850 66 D CB 1.130 42.201 40.800 0.453 0.000 1.399 66 D HN 0.829 nan 8.370 nan 0.000 0.503 67 G N 2.495 111.391 108.800 0.160 0.000 2.920 67 G HA2 -0.072 3.888 3.960 0.001 0.000 0.208 67 G HA3 -0.072 3.888 3.960 0.001 0.000 0.208 67 G C 0.800 175.763 174.900 0.105 0.000 1.159 67 G CA 0.121 45.287 45.100 0.111 0.000 0.784 67 G HN 0.501 nan 8.290 nan 0.000 0.535 68 N N -1.290 117.497 118.700 0.145 0.000 2.591 68 N HA 0.213 4.954 4.740 0.001 0.000 0.200 68 N C -0.272 175.328 175.510 0.150 0.000 1.040 68 N CA -0.366 52.761 53.050 0.128 0.000 0.911 68 N CB 0.401 38.960 38.487 0.121 0.000 1.259 68 N HN 0.213 nan 8.380 nan 0.000 0.438 69 F N 1.182 121.164 119.950 0.053 0.000 2.421 69 F HA 0.582 5.109 4.527 0.000 0.000 0.337 69 F C -0.802 174.985 175.800 -0.022 0.000 1.105 69 F CA -0.497 57.483 58.000 -0.034 0.000 1.049 69 F CB 1.236 40.154 39.000 -0.135 0.000 1.139 69 F HN -0.235 nan 8.300 nan 0.000 0.479 70 S N 6.137 121.164 115.700 -1.122 0.000 2.540 70 S HA 0.459 4.930 4.470 0.001 0.000 0.275 70 S C -2.845 170.995 174.600 -1.266 0.000 1.123 70 S CA -1.235 56.496 58.200 -0.782 0.000 0.907 70 S CB 2.220 65.244 63.200 -0.292 0.000 1.081 70 S HN 0.443 nan 8.310 nan 0.000 0.476 71 P HA 0.055 nan 4.420 nan 0.000 0.264 71 P C -0.340 176.833 177.300 -0.211 0.000 1.183 71 P CA 0.288 63.204 63.100 -0.307 0.000 0.763 71 P CB 0.510 32.297 31.700 0.144 0.000 0.807 72 Q N 0.350 120.092 119.800 -0.096 0.000 2.396 72 Q HA 0.050 4.391 4.340 0.001 0.000 0.209 72 Q C 0.878 176.899 176.000 0.035 0.000 0.906 72 Q CA 0.576 56.354 55.803 -0.041 0.000 0.927 72 Q CB 0.120 28.850 28.738 -0.012 0.000 1.069 72 Q HN 0.604 nan 8.270 nan 0.000 0.523 73 T N -1.891 112.715 114.554 0.086 0.000 2.929 73 T HA 0.181 4.531 4.350 0.001 0.000 0.284 73 T C 0.322 175.126 174.700 0.174 0.000 1.014 73 T CA -0.742 61.432 62.100 0.125 0.000 1.051 73 T CB 1.545 70.502 68.868 0.148 0.000 1.028 73 T HN -0.202 nan 8.240 nan 0.000 0.485 74 D N 0.182 120.687 120.400 0.174 0.000 2.144 74 D HA -0.036 4.604 4.640 0.001 0.000 0.200 74 D C 1.416 177.901 176.300 0.309 0.000 0.978 74 D CA 0.889 55.002 54.000 0.189 0.000 0.833 74 D CB -0.302 40.577 40.800 0.133 0.000 0.961 74 D HN 0.674 nan 8.370 nan 0.000 0.470 75 F N 1.151 121.190 119.950 0.149 0.000 2.102 75 F HA -0.169 4.359 4.527 0.001 0.000 0.298 75 F C 2.251 178.263 175.800 0.353 0.000 1.105 75 F CA 1.144 59.274 58.000 0.216 0.000 1.239 75 F CB 0.069 39.184 39.000 0.192 0.000 0.991 75 F HN 0.013 nan 8.300 nan 0.000 0.474 76 G N 0.308 109.374 108.800 0.443 0.000 2.422 76 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 76 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 76 G C 1.553 176.703 174.900 0.417 0.000 1.146 76 G CA 0.726 46.105 45.100 0.464 0.000 0.769 76 G HN 0.302 nan 8.290 nan 0.000 0.547 77 K N -0.143 120.445 120.400 0.314 0.000 2.057 77 K HA 0.118 4.439 4.320 0.001 0.000 0.206 77 K C 2.401 179.147 176.600 0.244 0.000 1.050 77 K CA 0.785 57.222 56.287 0.251 0.000 0.935 77 K CB -0.185 32.421 32.500 0.175 0.000 0.715 77 K HN 0.307 nan 8.250 nan 0.000 0.439 78 I N 0.264 120.991 120.570 0.262 0.000 2.202 78 I HA -0.254 3.917 4.170 0.001 0.000 0.242 78 I C 2.221 178.452 176.117 0.190 0.000 1.091 78 I CA 1.075 62.508 61.300 0.221 0.000 1.368 78 I CB -0.226 37.917 38.000 0.239 0.000 1.058 78 I HN 0.074 nan 8.210 nan 0.000 0.410 79 F N 1.840 121.803 119.950 0.022 0.000 2.095 79 F HA -0.268 4.258 4.527 -0.000 0.000 0.298 79 F C 2.547 178.285 175.800 -0.104 0.000 1.104 79 F CA 2.139 59.983 58.000 -0.260 0.000 1.232 79 F CB -0.566 37.768 39.000 -1.110 0.000 0.987 79 F HN -0.062 nan 8.300 nan 0.000 0.475 80 T N 1.565 116.242 114.554 0.205 0.000 2.720 80 T HA -0.212 4.138 4.350 0.001 0.000 0.268 80 T C 2.075 176.862 174.700 0.145 0.000 1.037 80 T CA 2.010 64.296 62.100 0.310 0.000 1.144 80 T CB -0.522 68.644 68.868 0.496 0.000 0.864 80 T HN 0.300 nan 8.240 nan 0.000 0.444 81 I N 0.613 121.262 120.570 0.132 0.000 2.163 81 I HA -0.161 4.009 4.170 0.001 0.000 0.243 81 I C 2.255 178.476 176.117 0.173 0.000 1.085 81 I CA 1.342 62.734 61.300 0.153 0.000 1.347 81 I CB -0.375 37.735 38.000 0.184 0.000 1.044 81 I HN 0.197 nan 8.210 nan 0.000 0.408 82 L N -0.897 120.359 121.223 0.055 0.000 2.093 82 L HA -0.238 4.102 4.340 0.001 0.000 0.208 82 L C 2.612 179.455 176.870 -0.045 0.000 1.085 82 L CA 1.422 56.275 54.840 0.022 0.000 0.755 82 L CB -0.752 41.258 42.059 -0.082 0.000 0.904 82 L HN 0.249 nan 8.230 nan 0.000 0.435 83 Y N 0.728 120.774 120.300 -0.422 0.000 2.165 83 Y HA -0.298 4.252 4.550 0.001 0.000 0.286 83 Y C 2.513 178.300 175.900 -0.188 0.000 1.155 83 Y CA 1.502 59.337 58.100 -0.441 0.000 1.164 83 Y CB 0.057 38.137 38.460 -0.633 0.000 0.978 83 Y HN 0.016 nan 8.280 nan 0.000 0.513 84 I N -0.909 119.588 120.570 -0.122 0.000 2.142 84 I HA -0.352 3.818 4.170 0.001 0.000 0.240 84 I C 1.950 177.910 176.117 -0.263 0.000 1.078 84 I CA 1.446 62.596 61.300 -0.249 0.000 1.343 84 I CB -0.523 37.311 38.000 -0.276 0.000 1.046 84 I HN 0.154 nan 8.210 nan 0.000 0.405 85 F N 0.704 120.598 119.950 -0.094 0.000 2.126 85 F HA -0.219 4.309 4.527 0.001 0.000 0.299 85 F C 2.329 178.075 175.800 -0.090 0.000 1.096 85 F CA 1.616 59.570 58.000 -0.078 0.000 1.255 85 F CB -0.470 38.495 39.000 -0.059 0.000 0.997 85 F HN -0.017 nan 8.300 nan 0.000 0.479 86 I N -1.302 119.303 120.570 0.058 0.000 2.584 86 I HA -0.081 4.089 4.170 0.001 0.000 0.255 86 I C 2.530 178.596 176.117 -0.085 0.000 1.145 86 I CA 1.222 62.517 61.300 -0.009 0.000 1.462 86 I CB -0.792 37.195 38.000 -0.021 0.000 1.102 86 I HN 0.148 nan 8.210 nan 0.000 0.433 87 G N 0.594 109.270 108.800 -0.206 0.000 2.662 87 G HA2 -0.071 3.889 3.960 0.001 0.000 0.212 87 G HA3 -0.071 3.889 3.960 0.001 0.000 0.212 87 G C 1.637 176.431 174.900 -0.178 0.000 1.141 87 G CA -0.140 44.795 45.100 -0.275 0.000 0.797 87 G HN 0.188 nan 8.290 nan 0.000 0.531 88 I N 2.287 122.781 120.570 -0.127 0.000 2.163 88 I HA -0.095 4.075 4.170 0.001 0.000 0.243 88 I C 2.595 178.787 176.117 0.126 0.000 1.085 88 I CA 1.897 63.207 61.300 0.017 0.000 1.347 88 I CB -1.087 36.894 38.000 -0.031 0.000 1.044 88 I HN 0.174 nan 8.210 nan 0.000 0.408 89 G N 1.292 110.124 108.800 0.052 0.000 2.476 89 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 89 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 89 G C 1.653 176.605 174.900 0.087 0.000 1.164 89 G CA 1.128 46.271 45.100 0.071 0.000 0.768 89 G HN 0.468 nan 8.290 nan 0.000 0.560 90 L N 0.809 122.052 121.223 0.032 0.000 2.017 90 L HA 0.004 4.345 4.340 0.001 0.000 0.208 90 L C 2.881 179.773 176.870 0.036 0.000 1.073 90 L CA 1.585 56.438 54.840 0.021 0.000 0.745 90 L CB -0.717 41.319 42.059 -0.038 0.000 0.894 90 L HN 0.079 nan 8.230 nan 0.000 0.432 91 V N -0.476 119.424 119.914 -0.022 0.000 2.332 91 V HA -0.294 3.826 4.120 0.001 0.000 0.248 91 V C 2.356 178.388 176.094 -0.103 0.000 1.055 91 V CA 2.182 64.428 62.300 -0.089 0.000 1.038 91 V CB -0.798 30.891 31.823 -0.224 0.000 0.651 91 V HN 0.390 nan 8.190 nan 0.000 0.450 92 F N 1.015 120.991 119.950 0.044 0.000 2.325 92 F HA 0.073 4.600 4.527 0.000 0.000 0.299 92 F C 2.317 178.175 175.800 0.096 0.000 1.090 92 F CA 1.210 59.242 58.000 0.052 0.000 1.392 92 F CB -0.938 38.061 39.000 -0.002 0.000 1.053 92 F HN 0.189 nan 8.300 nan 0.000 0.521 93 G N -0.632 108.309 108.800 0.234 0.000 2.402 93 G HA2 -0.306 3.654 3.960 0.001 0.000 0.216 93 G HA3 -0.306 3.654 3.960 0.001 0.000 0.216 93 G C 1.654 176.699 174.900 0.241 0.000 1.162 93 G CA 0.609 45.842 45.100 0.222 0.000 0.777 93 G HN 0.407 nan 8.290 nan 0.000 0.539 94 F N 1.096 121.080 119.950 0.057 0.000 2.146 94 F HA 0.044 4.572 4.527 0.001 0.000 0.298 94 F C 2.410 178.258 175.800 0.081 0.000 1.096 94 F CA 1.137 59.153 58.000 0.027 0.000 1.275 94 F CB -0.032 38.926 39.000 -0.069 0.000 1.008 94 F HN 0.076 nan 8.300 nan 0.000 0.480 95 I N -0.225 120.289 120.570 -0.094 0.000 2.286 95 I HA -0.309 3.861 4.170 0.001 0.000 0.248 95 I C 2.398 178.483 176.117 -0.054 0.000 1.115 95 I CA 1.552 62.748 61.300 -0.173 0.000 1.392 95 I CB -0.653 37.275 38.000 -0.120 0.000 1.065 95 I HN 0.264 nan 8.210 nan 0.000 0.418 96 H N 1.807 120.865 119.070 -0.020 0.000 2.270 96 H HA -0.147 4.409 4.556 0.001 0.000 0.299 96 H C 2.109 177.431 175.328 -0.010 0.000 1.077 96 H CA 1.734 57.793 56.048 0.019 0.000 1.294 96 H CB 0.122 29.924 29.762 0.066 0.000 1.371 96 H HN -0.046 nan 8.280 nan 0.000 0.491 97 K N 0.243 120.586 120.400 -0.094 0.000 2.097 97 K HA -0.081 4.239 4.320 0.001 0.000 0.205 97 K C 2.325 178.875 176.600 -0.084 0.000 1.050 97 K CA 0.897 57.123 56.287 -0.102 0.000 0.938 97 K CB -0.810 31.757 32.500 0.110 0.000 0.718 97 K HN 0.320 nan 8.250 nan 0.000 0.442 98 L N 0.992 122.146 121.223 -0.114 0.000 2.083 98 L HA -0.102 4.239 4.340 0.001 0.000 0.209 98 L C 2.062 178.815 176.870 -0.195 0.000 1.083 98 L CA 1.982 56.735 54.840 -0.145 0.000 0.752 98 L CB -0.628 41.215 42.059 -0.359 0.000 0.899 98 L HN 0.133 nan 8.230 nan 0.000 0.433 99 A N -1.441 121.278 122.820 -0.168 0.000 1.878 99 A HA 0.024 4.345 4.320 0.001 0.000 0.213 99 A C 2.118 179.612 177.584 -0.151 0.000 1.192 99 A CA 1.320 53.278 52.037 -0.132 0.000 0.619 99 A CB -0.795 18.159 19.000 -0.077 0.000 0.837 99 A HN 0.250 nan 8.150 nan 0.000 0.446 100 V N 0.965 120.755 119.914 -0.208 0.000 2.719 100 V HA -0.101 4.019 4.120 0.001 0.000 0.252 100 V C 1.277 177.266 176.094 -0.176 0.000 1.065 100 V CA 1.721 63.895 62.300 -0.209 0.000 1.086 100 V CB -0.648 30.966 31.823 -0.348 0.000 0.700 100 V HN 0.549 nan 8.190 nan 0.000 0.467 101 N N -1.250 117.335 118.700 -0.191 0.000 2.184 101 N HA 0.180 4.920 4.740 0.001 0.000 0.206 101 N C 0.858 176.218 175.510 -0.250 0.000 1.151 101 N CA 0.336 53.281 53.050 -0.176 0.000 0.878 101 N CB 1.906 40.317 38.487 -0.127 0.000 1.014 101 N HN 0.348 nan 8.380 nan 0.000 0.512 102 V N -0.430 119.313 119.914 -0.287 0.000 3.368 102 V HA 0.139 4.259 4.120 0.001 0.000 0.255 102 V C 1.356 177.317 176.094 -0.222 0.000 1.466 102 V CA 0.465 62.558 62.300 -0.345 0.000 1.095 102 V CB 1.097 32.569 31.823 -0.585 0.000 0.899 102 V HN -0.014 nan 8.190 nan 0.000 0.440 103 Q N -0.534 119.163 119.800 -0.171 0.000 2.322 103 Q HA 0.243 4.584 4.340 0.001 0.000 0.250 103 Q C 1.567 177.511 176.000 -0.092 0.000 0.853 103 Q CA 0.301 56.033 55.803 -0.117 0.000 0.951 103 Q CB 0.469 29.150 28.738 -0.094 0.000 1.114 103 Q HN 0.415 nan 8.270 nan 0.000 0.523 104 L N 1.145 122.310 121.223 -0.098 0.000 1.956 104 L HA -0.043 4.297 4.340 0.001 0.000 0.216 104 L C -1.123 175.707 176.870 -0.067 0.000 1.073 104 L CA 2.301 57.096 54.840 -0.075 0.000 0.762 104 L CB -1.239 40.772 42.059 -0.080 0.000 0.889 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 P HA -0.115 nan 4.420 nan 0.000 0.215 105 P C 2.064 179.328 177.300 -0.061 0.000 1.157 105 P CA 1.715 64.777 63.100 -0.064 0.000 0.859 105 P CB -0.068 31.589 31.700 -0.072 0.000 0.786 106 S N -0.998 114.658 115.700 -0.074 0.000 2.372 106 S HA -0.204 4.267 4.470 0.001 0.000 0.227 106 S C 1.772 176.342 174.600 -0.050 0.000 1.044 106 S CA 1.412 59.573 58.200 -0.065 0.000 1.050 106 S CB -1.018 62.136 63.200 -0.078 0.000 0.901 106 S HN -0.017 nan 8.310 nan 0.000 0.447 107 I N 0.289 120.831 120.570 -0.048 0.000 2.277 107 I HA -0.053 4.117 4.170 0.001 0.000 0.243 107 I C 2.122 178.220 176.117 -0.032 0.000 1.094 107 I CA 0.563 61.841 61.300 -0.036 0.000 1.393 107 I CB -0.314 37.665 38.000 -0.034 0.000 1.078 107 I HN 0.266 nan 8.210 nan 0.000 0.417 108 L N 0.866 122.068 121.223 -0.035 0.000 2.349 108 L HA -0.174 4.166 4.340 0.001 0.000 0.220 108 L C 2.567 179.420 176.870 -0.029 0.000 1.130 108 L CA 1.664 56.486 54.840 -0.030 0.000 0.791 108 L CB -0.596 41.443 42.059 -0.034 0.000 0.918 108 L HN 0.340 nan 8.230 nan 0.000 0.444 109 S N -0.481 115.200 115.700 -0.032 0.000 2.336 109 S HA -0.250 4.221 4.470 0.001 0.000 0.214 109 S C 2.050 176.636 174.600 -0.024 0.000 1.032 109 S CA 1.312 59.494 58.200 -0.029 0.000 1.001 109 S CB -0.919 62.261 63.200 -0.033 0.000 0.953 109 S HN 0.668 nan 8.310 nan 0.000 0.430 110 N N 1.351 120.038 118.700 -0.023 0.000 2.192 110 N HA -0.108 4.632 4.740 0.001 0.000 0.188 110 N C 1.874 177.374 175.510 -0.016 0.000 1.013 110 N CA 1.242 54.281 53.050 -0.019 0.000 0.863 110 N CB -0.574 37.902 38.487 -0.018 0.000 0.990 110 N HN 0.410 nan 8.380 nan 0.000 0.430 111 L N 1.204 122.417 121.223 -0.017 0.000 2.270 111 L HA -0.079 4.261 4.340 0.001 0.000 0.217 111 L C 0.427 177.289 176.870 -0.013 0.000 1.107 111 L CA 0.701 55.532 54.840 -0.015 0.000 0.772 111 L CB -0.851 41.198 42.059 -0.016 0.000 0.902 111 L HN -0.025 nan 8.230 nan 0.000 0.439 112 V N 1.542 121.447 119.914 -0.015 0.000 2.415 112 V HA 0.104 4.224 4.120 0.001 0.000 0.267 112 V C -1.363 174.724 176.094 -0.012 0.000 1.042 112 V CA -1.181 61.111 62.300 -0.013 0.000 1.000 112 V CB 0.530 32.344 31.823 -0.015 0.000 1.015 112 V HN 0.193 nan 8.190 nan 0.000 0.478 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726