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 3gx8_1_A DATA FIRST_RESID 31 DATA SEQUENCE STEIRKAIED AIESAPVVLF MKGTPEFPKC GFSRATIGLL GNQGVDPAKF DATA SEQUENCE AAYNVLEDPE LREGIKEFSE WPTIPQLYVN KEFIGGCDVI TSMARSGELA DATA SEQUENCE DLLEEAQALV 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.591 174.600 -0.014 0.000 1.055 31 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 31 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 32 T N 1.862 116.408 114.554 -0.013 0.000 2.720 32 T HA -0.126 4.207 4.350 -0.028 0.000 0.268 32 T C 1.822 176.506 174.700 -0.027 0.000 1.037 32 T CA 2.006 64.097 62.100 -0.015 0.000 1.144 32 T CB -0.600 68.260 68.868 -0.012 0.000 0.864 32 T HN 0.794 nan 8.240 nan 0.000 0.444 33 E N 1.131 121.313 120.200 -0.030 0.000 2.072 33 E HA -0.093 4.240 4.350 -0.028 0.000 0.191 33 E C 2.150 178.716 176.600 -0.056 0.000 0.985 33 E CA 0.930 57.306 56.400 -0.039 0.000 0.801 33 E CB -0.488 29.192 29.700 -0.033 0.000 0.750 33 E HN 0.356 nan 8.360 nan 0.000 0.452 34 I N 1.550 122.087 120.570 -0.055 0.000 2.315 34 I HA -0.151 4.002 4.170 -0.028 0.000 0.248 34 I C 2.793 178.844 176.117 -0.110 0.000 1.117 34 I CA 0.968 62.222 61.300 -0.077 0.000 1.404 34 I CB -0.916 37.047 38.000 -0.061 0.000 1.071 34 I HN 0.150 nan 8.210 nan 0.000 0.419 35 R N 1.235 121.687 120.500 -0.080 0.000 2.081 35 R HA -0.202 4.122 4.340 -0.028 0.000 0.235 35 R C 2.331 178.555 176.300 -0.128 0.000 1.131 35 R CA 1.573 57.617 56.100 -0.092 0.000 0.960 35 R CB -0.095 30.198 30.300 -0.012 0.000 0.856 35 R HN 0.195 nan 8.270 nan 0.000 0.436 36 K N -0.116 120.230 120.400 -0.091 0.000 2.057 36 K HA -0.104 4.199 4.320 -0.028 0.000 0.207 36 K C 1.942 178.465 176.600 -0.128 0.000 1.049 36 K CA 1.330 57.563 56.287 -0.091 0.000 0.931 36 K CB -0.156 32.307 32.500 -0.062 0.000 0.714 36 K HN 0.252 nan 8.250 nan 0.000 0.440 37 A N 1.415 124.154 122.820 -0.135 0.000 1.883 37 A HA -0.176 4.128 4.320 -0.028 0.000 0.217 37 A C 2.092 179.547 177.584 -0.215 0.000 1.186 37 A CA 1.665 53.605 52.037 -0.161 0.000 0.624 37 A CB -0.639 18.280 19.000 -0.136 0.000 0.822 37 A HN 0.353 nan 8.150 nan 0.000 0.444 38 I N -0.410 119.999 120.570 -0.269 0.000 2.226 38 I HA -0.228 3.925 4.170 -0.028 0.000 0.245 38 I C 2.513 178.397 176.117 -0.389 0.000 1.100 38 I CA 1.312 62.374 61.300 -0.396 0.000 1.374 38 I CB -0.362 37.214 38.000 -0.706 0.000 1.057 38 I HN 0.315 nan 8.210 nan 0.000 0.413 39 E N 0.801 120.804 120.200 -0.330 0.000 2.051 39 E HA -0.229 4.105 4.350 -0.028 0.000 0.192 39 E C 1.784 178.294 176.600 -0.151 0.000 0.991 39 E CA 1.372 57.647 56.400 -0.208 0.000 0.799 39 E CB -0.435 29.195 29.700 -0.116 0.000 0.748 39 E HN 0.483 nan 8.360 nan 0.000 0.449 40 D N 0.700 121.008 120.400 -0.153 0.000 2.117 40 D HA -0.118 4.505 4.640 -0.028 0.000 0.197 40 D C 1.865 178.058 176.300 -0.178 0.000 0.987 40 D CA 1.490 55.407 54.000 -0.138 0.000 0.829 40 D CB -0.303 40.414 40.800 -0.139 0.000 0.961 40 D HN 0.161 nan 8.370 nan 0.000 0.460 41 A N 1.333 123.995 122.820 -0.263 0.000 1.877 41 A HA -0.154 4.149 4.320 -0.028 0.000 0.216 41 A C 2.348 179.837 177.584 -0.158 0.000 1.186 41 A CA 1.661 53.473 52.037 -0.375 0.000 0.620 41 A CB -0.907 17.848 19.000 -0.408 0.000 0.822 41 A HN 0.431 nan 8.150 nan 0.000 0.443 42 I N -1.490 119.001 120.570 -0.131 0.000 2.546 42 I HA -0.134 4.019 4.170 -0.028 0.000 0.255 42 I C 1.859 177.964 176.117 -0.020 0.000 1.163 42 I CA 1.874 63.117 61.300 -0.095 0.000 1.457 42 I CB -0.513 37.370 38.000 -0.194 0.000 1.092 42 I HN 0.554 nan 8.210 nan 0.000 0.434 43 E N 2.063 122.244 120.200 -0.031 0.000 2.489 43 E HA -0.049 4.285 4.350 -0.028 0.000 0.193 43 E C 1.859 178.459 176.600 0.000 0.000 1.057 43 E CA 0.771 57.171 56.400 -0.001 0.000 0.866 43 E CB -0.134 29.565 29.700 -0.003 0.000 0.916 43 E HN 0.623 nan 8.360 nan 0.000 0.500 44 S N 0.515 116.212 115.700 -0.005 0.000 2.447 44 S HA 0.166 4.620 4.470 -0.028 0.000 0.233 44 S C 0.776 175.381 174.600 0.008 0.000 1.006 44 S CA 0.192 58.401 58.200 0.014 0.000 0.957 44 S CB 0.045 63.286 63.200 0.068 0.000 0.773 44 S HN 0.445 nan 8.310 nan 0.000 0.507 45 A N 0.566 123.387 122.820 0.001 0.000 2.612 45 A HA 0.700 5.003 4.320 -0.028 0.000 0.293 45 A C -2.604 174.996 177.584 0.027 0.000 1.075 45 A CA -1.374 50.662 52.037 -0.002 0.000 0.680 45 A CB 0.305 19.273 19.000 -0.053 0.000 1.279 45 A HN 0.030 nan 8.150 nan 0.000 0.411 46 P HA -0.014 nan 4.420 nan 0.000 0.216 46 P C 0.118 177.471 177.300 0.088 0.000 1.150 46 P CA 1.203 64.342 63.100 0.065 0.000 0.837 46 P CB 0.123 31.859 31.700 0.060 0.000 0.786 47 V N 0.122 120.097 119.914 0.102 0.000 2.409 47 V HA 0.292 4.395 4.120 -0.028 0.000 0.291 47 V C -0.209 175.914 176.094 0.048 0.000 1.020 47 V CA -0.634 61.761 62.300 0.157 0.000 0.848 47 V CB 2.272 34.261 31.823 0.278 0.000 0.990 47 V HN -0.320 nan 8.190 nan 0.000 0.430 48 V N 6.108 126.039 119.914 0.029 0.000 2.588 48 V HA 0.544 4.647 4.120 -0.028 0.000 0.304 48 V C -0.785 175.248 176.094 -0.101 0.000 1.042 48 V CA -0.610 61.580 62.300 -0.183 0.000 0.877 48 V CB 2.042 33.785 31.823 -0.134 0.000 0.996 48 V HN 0.674 nan 8.190 nan 0.000 0.425 49 L N 5.256 126.311 121.223 -0.280 0.000 2.349 49 L HA 0.669 4.993 4.340 -0.028 0.000 0.278 49 L C -1.009 175.766 176.870 -0.158 0.000 0.996 49 L CA 0.049 54.869 54.840 -0.033 0.000 0.825 49 L CB 1.238 43.404 42.059 0.178 0.000 1.243 49 L HN 0.473 nan 8.230 nan 0.000 0.412 50 F N 6.620 126.697 119.950 0.210 0.000 2.420 50 F HA 0.609 5.121 4.527 -0.025 0.000 0.352 50 F C 0.571 176.481 175.800 0.183 0.000 1.108 50 F CA -0.208 57.912 58.000 0.201 0.000 1.162 50 F CB 1.000 40.131 39.000 0.219 0.000 1.118 50 F HN 0.490 nan 8.300 nan 0.000 0.510 51 M N 0.978 120.753 119.600 0.293 0.000 2.683 51 M HA 0.577 5.041 4.480 -0.028 0.000 0.274 51 M C -1.777 174.640 176.300 0.195 0.000 1.272 51 M CA -1.168 54.267 55.300 0.225 0.000 0.833 51 M CB 2.358 35.062 32.600 0.173 0.000 1.708 51 M HN 0.249 nan 8.290 nan 0.000 0.463 52 K N 1.569 122.073 120.400 0.172 0.000 2.248 52 K HA 0.651 4.954 4.320 -0.028 0.000 0.281 52 K C 0.272 176.950 176.600 0.130 0.000 1.054 52 K CA 0.475 56.849 56.287 0.144 0.000 0.903 52 K CB 1.086 33.667 32.500 0.135 0.000 1.077 52 K HN 0.951 nan 8.250 nan 0.000 0.474 53 G N 1.737 110.612 108.800 0.124 0.000 2.615 53 G HA2 -0.250 3.694 3.960 -0.028 0.000 0.218 53 G HA3 -0.250 3.694 3.960 -0.028 0.000 0.218 53 G C -0.314 174.665 174.900 0.131 0.000 1.339 53 G CA -0.323 44.856 45.100 0.133 0.000 0.884 53 G HN 0.734 nan 8.290 nan 0.000 0.559 54 T N -2.739 111.902 114.554 0.145 0.000 2.907 54 T HA 0.761 5.094 4.350 -0.028 0.000 0.290 54 T C -1.859 172.873 174.700 0.053 0.000 1.066 54 T CA -0.714 61.443 62.100 0.095 0.000 1.012 54 T CB 2.515 71.454 68.868 0.118 0.000 1.184 54 T HN 0.345 nan 8.240 nan 0.000 0.522 55 P HA -0.031 nan 4.420 nan 0.000 0.218 55 P C 1.266 178.508 177.300 -0.096 0.000 1.148 55 P CA 0.920 64.024 63.100 0.007 0.000 0.822 55 P CB 0.187 31.920 31.700 0.055 0.000 0.784 56 E N -1.212 118.864 120.200 -0.206 0.000 2.112 56 E HA -0.060 4.273 4.350 -0.028 0.000 0.190 56 E C -0.070 176.107 176.600 -0.705 0.000 0.979 56 E CA 0.647 56.732 56.400 -0.525 0.000 0.814 56 E CB -0.016 29.221 29.700 -0.770 0.000 0.762 56 E HN 0.214 nan 8.360 nan 0.000 0.460 57 F N 1.800 121.763 119.950 0.020 0.000 2.523 57 F HA 0.359 4.869 4.527 -0.028 0.000 0.322 57 F C -2.302 173.515 175.800 0.028 0.000 1.361 57 F CA -2.303 55.710 58.000 0.021 0.000 1.151 57 F CB 1.309 40.321 39.000 0.020 0.000 1.391 57 F HN -0.105 nan 8.300 nan 0.000 0.566 58 P HA 0.075 nan 4.420 nan 0.000 0.280 58 P C -0.504 176.858 177.300 0.103 0.000 1.244 58 P CA -0.498 62.665 63.100 0.104 0.000 0.784 58 P CB 1.429 33.167 31.700 0.063 0.000 0.913 59 K N 3.137 123.598 120.400 0.101 0.000 2.416 59 K HA 0.124 4.427 4.320 -0.028 0.000 0.283 59 K C 0.360 176.994 176.600 0.056 0.000 1.037 59 K CA -0.484 55.852 56.287 0.081 0.000 0.995 59 K CB -0.001 32.550 32.500 0.085 0.000 0.938 59 K HN 0.673 nan 8.250 nan 0.000 0.475 60 C N 2.819 122.139 119.300 0.033 0.000 2.641 60 C HA 0.591 5.035 4.460 -0.028 0.000 0.412 60 C C 0.996 175.965 174.990 -0.034 0.000 1.312 60 C CA 0.214 59.231 59.018 -0.001 0.000 1.838 60 C CB -1.154 26.579 27.740 -0.010 0.000 2.682 60 C HN 1.108 nan 8.230 nan 0.000 0.627 61 G N 2.455 111.197 108.800 -0.096 0.000 2.384 61 G HA2 -0.103 3.841 3.960 -0.028 0.000 0.200 61 G HA3 -0.103 3.841 3.960 -0.028 0.000 0.200 61 G C -0.247 174.546 174.900 -0.179 0.000 1.205 61 G CA 0.166 45.122 45.100 -0.241 0.000 1.116 61 G HN 0.720 nan 8.290 nan 0.000 0.547 62 F N 1.453 121.440 119.950 0.062 0.000 2.234 62 F HA 0.085 4.597 4.527 -0.025 0.000 0.299 62 F C 3.065 178.910 175.800 0.077 0.000 1.087 62 F CA 1.993 60.034 58.000 0.069 0.000 1.340 62 F CB -0.491 38.560 39.000 0.085 0.000 1.031 62 F HN 0.319 nan 8.300 nan 0.000 0.500 63 S N -0.203 115.640 115.700 0.239 0.000 2.345 63 S HA -0.193 4.261 4.470 -0.028 0.000 0.220 63 S C 2.146 176.822 174.600 0.126 0.000 1.031 63 S CA 1.204 59.514 58.200 0.182 0.000 0.996 63 S CB -0.302 62.998 63.200 0.166 0.000 0.882 63 S HN 0.289 nan 8.310 nan 0.000 0.445 64 R N 1.201 121.753 120.500 0.087 0.000 2.081 64 R HA -0.061 4.262 4.340 -0.028 0.000 0.235 64 R C 2.340 178.666 176.300 0.044 0.000 1.131 64 R CA 1.318 57.450 56.100 0.053 0.000 0.960 64 R CB -0.498 29.820 30.300 0.030 0.000 0.856 64 R HN 0.365 nan 8.270 nan 0.000 0.436 65 A N -0.232 122.620 122.820 0.053 0.000 1.908 65 A HA -0.157 4.146 4.320 -0.028 0.000 0.218 65 A C 2.149 179.773 177.584 0.066 0.000 1.181 65 A CA 2.113 54.183 52.037 0.055 0.000 0.627 65 A CB -0.874 18.174 19.000 0.080 0.000 0.818 65 A HN 0.468 nan 8.150 nan 0.000 0.445 66 T N 0.182 114.796 114.554 0.100 0.000 2.857 66 T HA -0.029 4.304 4.350 -0.028 0.000 0.266 66 T C 1.796 176.520 174.700 0.041 0.000 1.048 66 T CA 1.062 63.213 62.100 0.085 0.000 1.139 66 T CB -0.222 68.721 68.868 0.125 0.000 0.874 66 T HN 0.285 nan 8.240 nan 0.000 0.455 67 I N 1.770 122.366 120.570 0.043 0.000 2.163 67 I HA -0.131 4.022 4.170 -0.028 0.000 0.243 67 I C 2.845 178.926 176.117 -0.060 0.000 1.085 67 I CA 1.571 62.866 61.300 -0.010 0.000 1.347 67 I CB -1.586 36.423 38.000 0.015 0.000 1.044 67 I HN 0.315 nan 8.210 nan 0.000 0.408 68 G N 0.625 109.407 108.800 -0.030 0.000 2.418 68 G HA2 -0.244 3.700 3.960 -0.028 0.000 0.217 68 G HA3 -0.244 3.700 3.960 -0.028 0.000 0.217 68 G C 1.869 176.741 174.900 -0.047 0.000 1.158 68 G CA 0.635 45.711 45.100 -0.040 0.000 0.771 68 G HN 0.391 nan 8.290 nan 0.000 0.545 69 L N 0.013 121.219 121.223 -0.029 0.000 2.012 69 L HA 0.004 4.328 4.340 -0.028 0.000 0.210 69 L C 2.779 179.612 176.870 -0.062 0.000 1.073 69 L CA 1.150 55.972 54.840 -0.030 0.000 0.748 69 L CB -0.168 41.888 42.059 -0.005 0.000 0.891 69 L HN 0.201 nan 8.230 nan 0.000 0.431 70 L N -0.515 120.653 121.223 -0.091 0.000 2.083 70 L HA -0.121 4.202 4.340 -0.028 0.000 0.209 70 L C 2.635 179.394 176.870 -0.185 0.000 1.083 70 L CA 1.104 55.852 54.840 -0.153 0.000 0.752 70 L CB -1.244 40.670 42.059 -0.242 0.000 0.899 70 L HN 0.425 nan 8.230 nan 0.000 0.433 71 G N 0.022 108.717 108.800 -0.175 0.000 2.418 71 G HA2 -0.259 3.684 3.960 -0.028 0.000 0.217 71 G HA3 -0.259 3.684 3.960 -0.028 0.000 0.217 71 G C 1.363 176.202 174.900 -0.102 0.000 1.158 71 G CA 0.658 45.668 45.100 -0.150 0.000 0.771 71 G HN 0.322 nan 8.290 nan 0.000 0.545 72 N N 0.430 119.083 118.700 -0.078 0.000 2.309 72 N HA -0.048 4.676 4.740 -0.028 0.000 0.182 72 N C 2.243 177.720 175.510 -0.055 0.000 1.018 72 N CA 0.575 53.591 53.050 -0.057 0.000 0.876 72 N CB -0.173 38.288 38.487 -0.042 0.000 0.972 72 N HN 0.291 nan 8.380 nan 0.000 0.434 73 Q N -0.303 119.458 119.800 -0.065 0.000 2.369 73 Q HA 0.049 4.373 4.340 -0.028 0.000 0.206 73 Q C 0.703 176.668 176.000 -0.060 0.000 0.963 73 Q CA 0.775 56.543 55.803 -0.058 0.000 0.894 73 Q CB 0.031 28.732 28.738 -0.061 0.000 0.965 73 Q HN 0.467 nan 8.270 nan 0.000 0.475 74 G N 0.709 109.464 108.800 -0.075 0.000 2.142 74 G HA2 -0.233 3.711 3.960 -0.028 0.000 0.225 74 G HA3 -0.233 3.711 3.960 -0.028 0.000 0.225 74 G C 0.119 174.972 174.900 -0.077 0.000 1.015 74 G CA 0.164 45.223 45.100 -0.069 0.000 0.716 74 G HN 0.189 nan 8.290 nan 0.000 0.508 75 V N 0.926 120.772 119.914 -0.113 0.000 2.617 75 V HA 0.181 4.284 4.120 -0.028 0.000 0.304 75 V C 0.965 176.999 176.094 -0.100 0.000 1.040 75 V CA 0.175 62.406 62.300 -0.115 0.000 1.149 75 V CB 1.284 32.983 31.823 -0.206 0.000 0.914 75 V HN 0.455 nan 8.190 nan 0.000 0.487 76 D N 7.075 127.452 120.400 -0.039 0.000 2.358 76 D HA 0.157 4.780 4.640 -0.028 0.000 0.258 76 D C -1.440 174.871 176.300 0.018 0.000 1.223 76 D CA -1.970 52.021 54.000 -0.014 0.000 0.886 76 D CB 1.760 42.564 40.800 0.007 0.000 1.120 76 D HN 0.237 nan 8.370 nan 0.000 0.482 77 P HA -0.121 nan 4.420 nan 0.000 0.218 77 P C 0.774 178.131 177.300 0.095 0.000 1.146 77 P CA 1.149 64.286 63.100 0.063 0.000 0.813 77 P CB 0.172 31.884 31.700 0.020 0.000 0.778 78 A N -1.246 121.606 122.820 0.052 0.000 2.168 78 A HA -0.063 4.240 4.320 -0.028 0.000 0.215 78 A C 1.645 179.259 177.584 0.051 0.000 1.152 78 A CA 1.295 53.357 52.037 0.041 0.000 0.716 78 A CB -0.624 18.390 19.000 0.023 0.000 0.794 78 A HN 0.077 nan 8.150 nan 0.000 0.465 79 K N -1.545 118.903 120.400 0.080 0.000 2.537 79 K HA 0.373 4.677 4.320 -0.028 0.000 0.206 79 K C -0.873 175.816 176.600 0.147 0.000 1.041 79 K CA -0.105 56.232 56.287 0.083 0.000 1.090 79 K CB 0.295 32.835 32.500 0.067 0.000 0.833 79 K HN 0.350 nan 8.250 nan 0.000 0.493 80 F N 0.332 120.258 119.950 -0.040 0.000 2.565 80 F HA 0.730 5.241 4.527 -0.028 0.000 0.313 80 F C -1.500 174.236 175.800 -0.106 0.000 1.091 80 F CA -1.190 56.771 58.000 -0.064 0.000 0.915 80 F CB 1.528 40.489 39.000 -0.066 0.000 1.208 80 F HN -0.086 nan 8.300 nan 0.000 0.453 81 A N 3.637 125.813 122.820 -1.073 0.000 2.486 81 A HA 0.943 5.246 4.320 -0.028 0.000 0.300 81 A C -1.803 174.891 177.584 -1.484 0.000 1.048 81 A CA -0.231 51.179 52.037 -1.045 0.000 0.696 81 A CB 1.264 19.917 19.000 -0.578 0.000 1.278 81 A HN 1.498 nan 8.150 nan 0.000 0.405 82 A N 0.990 123.035 122.820 -1.291 0.000 2.386 82 A HA 0.834 5.137 4.320 -0.028 0.000 0.311 82 A C -1.732 175.231 177.584 -1.035 0.000 1.068 82 A CA -0.404 51.061 52.037 -0.953 0.000 0.743 82 A CB 0.934 19.692 19.000 -0.404 0.000 1.258 82 A HN 0.891 nan 8.150 nan 0.000 0.429 83 Y N 0.896 121.059 120.300 -0.227 0.000 2.391 83 Y HA 0.419 4.952 4.550 -0.027 0.000 0.341 83 Y C 0.199 176.124 175.900 0.041 0.000 0.965 83 Y CA -1.181 56.860 58.100 -0.098 0.000 1.067 83 Y CB 1.867 40.250 38.460 -0.129 0.000 1.199 83 Y HN 0.707 nan 8.280 nan 0.000 0.450 84 N N 2.131 120.951 118.700 0.200 0.000 2.406 84 N HA 0.153 4.877 4.740 -0.028 0.000 0.251 84 N C 0.409 176.028 175.510 0.182 0.000 1.069 84 N CA -0.182 52.969 53.050 0.169 0.000 0.947 84 N CB 1.364 39.930 38.487 0.131 0.000 1.111 84 N HN 0.588 nan 8.380 nan 0.000 0.497 85 V N 2.433 122.461 119.914 0.191 0.000 3.649 85 V HA 0.115 4.219 4.120 -0.028 0.000 0.275 85 V C 1.739 177.899 176.094 0.110 0.000 1.281 85 V CA 0.153 62.547 62.300 0.156 0.000 1.143 85 V CB -0.471 31.454 31.823 0.169 0.000 0.892 85 V HN 0.456 nan 8.190 nan 0.000 0.441 86 L N 1.425 122.713 121.223 0.108 0.000 2.201 86 L HA 0.083 4.407 4.340 -0.028 0.000 0.212 86 L C 1.964 178.872 176.870 0.063 0.000 1.105 86 L CA 1.922 56.813 54.840 0.085 0.000 0.775 86 L CB -0.462 41.649 42.059 0.087 0.000 0.913 86 L HN 0.498 nan 8.230 nan 0.000 0.440 87 E N -1.725 118.512 120.200 0.062 0.000 2.693 87 E HA 0.103 4.436 4.350 -0.028 0.000 0.214 87 E C -0.467 176.157 176.600 0.041 0.000 0.990 87 E CA -0.017 56.410 56.400 0.044 0.000 1.047 87 E CB 0.458 30.181 29.700 0.038 0.000 1.039 87 E HN 0.176 nan 8.360 nan 0.000 0.475 88 D N 0.633 121.061 120.400 0.048 0.000 2.441 88 D HA 0.153 4.776 4.640 -0.028 0.000 0.287 88 D C -2.075 174.242 176.300 0.029 0.000 1.198 88 D CA -2.322 51.701 54.000 0.038 0.000 0.894 88 D CB 1.214 42.044 40.800 0.050 0.000 1.070 88 D HN -0.140 nan 8.370 nan 0.000 0.499 89 P HA -0.106 nan 4.420 nan 0.000 0.216 89 P C 1.029 178.331 177.300 0.002 0.000 1.150 89 P CA 1.051 64.158 63.100 0.013 0.000 0.837 89 P CB 0.545 32.251 31.700 0.009 0.000 0.786 90 E N -0.994 119.204 120.200 -0.003 0.000 2.106 90 E HA -0.138 4.196 4.350 -0.028 0.000 0.192 90 E C 1.862 178.445 176.600 -0.027 0.000 0.984 90 E CA 0.663 57.054 56.400 -0.015 0.000 0.806 90 E CB -0.615 29.075 29.700 -0.017 0.000 0.750 90 E HN 0.120 nan 8.360 nan 0.000 0.458 91 L N 1.365 122.575 121.223 -0.022 0.000 2.109 91 L HA -0.099 4.225 4.340 -0.028 0.000 0.207 91 L C 2.351 179.193 176.870 -0.047 0.000 1.086 91 L CA 1.552 56.367 54.840 -0.040 0.000 0.760 91 L CB -0.308 41.749 42.059 -0.003 0.000 0.910 91 L HN -0.078 nan 8.230 nan 0.000 0.437 92 R N -0.223 120.274 120.500 -0.005 0.000 2.080 92 R HA -0.202 4.121 4.340 -0.028 0.000 0.236 92 R C 2.114 178.401 176.300 -0.022 0.000 1.137 92 R CA 2.163 58.266 56.100 0.004 0.000 0.943 92 R CB -0.272 30.047 30.300 0.031 0.000 0.846 92 R HN 0.517 nan 8.270 nan 0.000 0.431 93 E N -0.965 119.223 120.200 -0.021 0.000 2.110 93 E HA -0.120 4.213 4.350 -0.028 0.000 0.193 93 E C 1.932 178.510 176.600 -0.037 0.000 0.988 93 E CA 1.026 57.411 56.400 -0.025 0.000 0.804 93 E CB -0.213 29.476 29.700 -0.019 0.000 0.745 93 E HN 0.601 nan 8.360 nan 0.000 0.458 94 G N 1.502 110.271 108.800 -0.052 0.000 2.421 94 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.216 94 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.216 94 G C 1.595 176.447 174.900 -0.079 0.000 1.171 94 G CA 0.578 45.641 45.100 -0.062 0.000 0.775 94 G HN 0.160 nan 8.290 nan 0.000 0.543 95 I N 0.724 121.190 120.570 -0.173 0.000 2.394 95 I HA 0.020 4.173 4.170 -0.028 0.000 0.251 95 I C 2.574 178.646 176.117 -0.075 0.000 1.136 95 I CA 1.117 62.263 61.300 -0.256 0.000 1.425 95 I CB -0.213 37.395 38.000 -0.654 0.000 1.079 95 I HN 0.076 nan 8.210 nan 0.000 0.425 96 K N -0.024 120.346 120.400 -0.049 0.000 2.057 96 K HA -0.244 4.059 4.320 -0.028 0.000 0.207 96 K C 2.111 178.698 176.600 -0.021 0.000 1.049 96 K CA 1.841 58.117 56.287 -0.019 0.000 0.931 96 K CB -0.252 32.231 32.500 -0.028 0.000 0.714 96 K HN 0.440 nan 8.250 nan 0.000 0.440 97 E N 0.316 120.511 120.200 -0.009 0.000 2.072 97 E HA -0.190 4.143 4.350 -0.028 0.000 0.191 97 E C 1.855 178.463 176.600 0.013 0.000 0.985 97 E CA 0.847 57.245 56.400 -0.004 0.000 0.801 97 E CB -0.089 29.613 29.700 0.004 0.000 0.750 97 E HN 0.243 nan 8.360 nan 0.000 0.452 98 F N 0.952 120.840 119.950 -0.103 0.000 2.134 98 F HA -0.152 4.382 4.527 0.012 0.000 0.299 98 F C 2.236 177.975 175.800 -0.101 0.000 1.097 98 F CA 1.724 59.669 58.000 -0.092 0.000 1.264 98 F CB -0.102 38.828 39.000 -0.116 0.000 1.001 98 F HN -0.041 nan 8.300 nan 0.000 0.479 99 S N -0.390 115.297 115.700 -0.021 0.000 2.527 99 S HA -0.053 4.400 4.470 -0.028 0.000 0.222 99 S C 0.358 174.726 174.600 -0.386 0.000 0.985 99 S CA 0.628 58.612 58.200 -0.359 0.000 0.921 99 S CB -0.421 62.445 63.200 -0.557 0.000 0.772 99 S HN 0.480 nan 8.310 nan 0.000 0.529 100 E N -0.136 119.964 120.200 -0.167 0.000 2.389 100 E HA -0.199 4.134 4.350 -0.028 0.000 0.243 100 E C -0.763 175.886 176.600 0.081 0.000 1.154 100 E CA 0.429 56.792 56.400 -0.062 0.000 0.723 100 E CB -1.184 28.483 29.700 -0.054 0.000 1.261 100 E HN 0.636 nan 8.360 nan 0.000 0.390 101 W N 0.475 121.657 121.300 -0.197 0.000 3.211 101 W HA 0.236 4.873 4.660 -0.038 0.000 0.335 101 W C -2.651 173.843 176.519 -0.042 0.000 1.113 101 W CA -1.932 55.356 57.345 -0.095 0.000 1.235 101 W CB 1.557 30.984 29.460 -0.054 0.000 1.365 101 W HN -0.188 nan 8.180 nan 0.000 0.476 102 P HA 0.018 nan 4.420 nan 0.000 0.251 102 P C 0.725 177.919 177.300 -0.177 0.000 1.223 102 P CA 0.749 63.660 63.100 -0.316 0.000 0.796 102 P CB 0.649 32.122 31.700 -0.379 0.000 1.068 103 T N -1.773 112.707 114.554 -0.125 0.000 2.952 103 T HA 0.585 4.919 4.350 -0.028 0.000 0.286 103 T C -0.148 174.697 174.700 0.243 0.000 1.024 103 T CA -0.807 61.342 62.100 0.081 0.000 1.029 103 T CB 1.283 70.213 68.868 0.104 0.000 1.094 103 T HN -0.257 nan 8.240 nan 0.000 0.515 104 I N 2.530 123.224 120.570 0.206 0.000 2.509 104 I HA 0.478 4.632 4.170 -0.028 0.000 0.293 104 I C -2.255 174.005 176.117 0.239 0.000 1.020 104 I CA -2.682 58.764 61.300 0.243 0.000 1.088 104 I CB 1.727 39.852 38.000 0.209 0.000 1.267 104 I HN 0.596 nan 8.210 nan 0.000 0.430 105 P HA 0.373 nan 4.420 nan 0.000 0.278 105 P C -1.312 176.181 177.300 0.321 0.000 1.258 105 P CA -0.560 62.710 63.100 0.282 0.000 0.811 105 P CB 1.277 33.124 31.700 0.244 0.000 1.063 106 Q N 0.143 120.192 119.800 0.415 0.000 2.347 106 Q HA 0.536 4.859 4.340 -0.028 0.000 0.271 106 Q C -1.193 175.090 176.000 0.472 0.000 1.064 106 Q CA -0.968 55.126 55.803 0.484 0.000 0.800 106 Q CB 2.418 31.572 28.738 0.693 0.000 1.304 106 Q HN 0.285 nan 8.270 nan 0.000 0.438 107 L N 2.347 123.711 121.223 0.235 0.000 2.296 107 L HA 0.492 4.815 4.340 -0.028 0.000 0.286 107 L C -1.846 175.083 176.870 0.099 0.000 1.023 107 L CA -0.187 54.756 54.840 0.172 0.000 0.812 107 L CB 0.669 42.742 42.059 0.023 0.000 1.223 107 L HN 0.521 nan 8.230 nan 0.000 0.421 108 Y N 3.623 124.032 120.300 0.181 0.000 2.393 108 Y HA 0.706 5.234 4.550 -0.036 0.000 0.341 108 Y C -0.459 175.501 175.900 0.101 0.000 0.988 108 Y CA -0.658 57.551 58.100 0.182 0.000 1.078 108 Y CB 2.287 40.914 38.460 0.278 0.000 1.203 108 Y HN 0.314 nan 8.280 nan 0.000 0.453 109 V N 3.710 123.731 119.914 0.180 0.000 2.577 109 V HA 0.230 4.334 4.120 -0.028 0.000 0.303 109 V C -0.480 175.695 176.094 0.135 0.000 1.042 109 V CA -1.431 60.946 62.300 0.128 0.000 0.872 109 V CB 1.528 33.385 31.823 0.056 0.000 0.998 109 V HN 0.933 nan 8.190 nan 0.000 0.423 110 N N 4.179 122.955 118.700 0.126 0.000 2.714 110 N HA -0.219 4.504 4.740 -0.028 0.000 0.252 110 N C 0.713 176.316 175.510 0.155 0.000 1.014 110 N CA 1.336 54.454 53.050 0.113 0.000 0.735 110 N CB -0.729 37.805 38.487 0.078 0.000 0.924 110 N HN 1.001 nan 8.380 nan 0.000 0.540 111 K N -2.805 117.733 120.400 0.230 0.000 3.553 111 K HA -0.203 4.100 4.320 -0.028 0.000 0.303 111 K C -0.474 176.395 176.600 0.449 0.000 1.327 111 K CA 1.246 57.717 56.287 0.306 0.000 0.983 111 K CB -0.573 32.043 32.500 0.193 0.000 1.275 111 K HN 0.349 nan 8.250 nan 0.000 0.453 112 E N 0.604 121.010 120.200 0.343 0.000 2.175 112 E HA 0.177 4.511 4.350 -0.028 0.000 0.278 112 E C -0.655 175.954 176.600 0.014 0.000 0.969 112 E CA -0.651 55.880 56.400 0.219 0.000 0.796 112 E CB 0.788 30.541 29.700 0.088 0.000 1.104 112 E HN 0.119 nan 8.360 nan 0.000 0.395 113 F N 4.399 124.126 119.950 -0.371 0.000 2.571 113 F HA -0.060 4.452 4.527 -0.026 0.000 0.384 113 F C 0.851 176.401 175.800 -0.417 0.000 1.058 113 F CA -0.145 57.346 58.000 -0.849 0.000 1.200 113 F CB 0.383 39.047 39.000 -0.562 0.000 1.077 113 F HN 0.402 nan 8.300 nan 0.000 0.558 114 I N 4.475 124.475 120.570 -0.950 0.000 2.729 114 I HA 0.341 4.494 4.170 -0.028 0.000 0.256 114 I C 1.285 176.763 176.117 -1.065 0.000 1.115 114 I CA 1.014 61.877 61.300 -0.728 0.000 1.446 114 I CB -1.154 36.611 38.000 -0.391 0.000 1.176 114 I HN 0.710 nan 8.210 nan 0.000 0.446 115 G N -0.796 107.167 108.800 -1.396 0.000 2.321 115 G HA2 0.412 4.355 3.960 -0.028 0.000 0.298 115 G HA3 0.412 4.355 3.960 -0.028 0.000 0.298 115 G C -0.395 174.160 174.900 -0.576 0.000 1.385 115 G CA -0.329 44.017 45.100 -1.255 0.000 0.856 115 G HN 0.408 nan 8.290 nan 0.000 0.584 116 G N -1.551 107.000 108.800 -0.416 0.000 2.553 116 G HA2 0.469 4.413 3.960 -0.028 0.000 0.278 116 G HA3 0.469 4.413 3.960 -0.028 0.000 0.278 116 G C 1.811 176.670 174.900 -0.069 0.000 1.349 116 G CA 0.919 45.995 45.100 -0.040 0.000 1.037 116 G HN 1.897 nan 8.290 nan 0.000 0.508 117 C N -1.748 117.555 119.300 0.004 0.000 2.429 117 C HA -0.061 4.382 4.460 -0.028 0.000 0.277 117 C C 2.178 177.125 174.990 -0.072 0.000 1.262 117 C CA 1.473 60.467 59.018 -0.041 0.000 1.733 117 C CB -1.123 26.548 27.740 -0.115 0.000 2.010 117 C HN 0.756 nan 8.230 nan 0.000 0.483 118 D N 1.007 121.355 120.400 -0.086 0.000 2.104 118 D HA -0.137 4.486 4.640 -0.028 0.000 0.194 118 D C 2.145 178.395 176.300 -0.083 0.000 0.994 118 D CA 1.817 55.779 54.000 -0.064 0.000 0.830 118 D CB -0.056 40.729 40.800 -0.025 0.000 0.959 118 D HN 0.344 nan 8.370 nan 0.000 0.452 119 V N 0.427 120.253 119.914 -0.147 0.000 2.295 119 V HA -0.218 3.885 4.120 -0.028 0.000 0.246 119 V C 2.487 178.492 176.094 -0.149 0.000 1.049 119 V CA 1.427 63.615 62.300 -0.186 0.000 1.024 119 V CB -0.434 31.197 31.823 -0.320 0.000 0.648 119 V HN 0.316 nan 8.190 nan 0.000 0.447 120 I N 0.024 120.510 120.570 -0.139 0.000 2.163 120 I HA -0.268 3.886 4.170 -0.028 0.000 0.243 120 I C 2.524 178.608 176.117 -0.055 0.000 1.085 120 I CA 2.065 63.308 61.300 -0.095 0.000 1.347 120 I CB -0.726 37.240 38.000 -0.057 0.000 1.044 120 I HN 0.323 nan 8.210 nan 0.000 0.408 121 T N -0.625 113.909 114.554 -0.033 0.000 2.777 121 T HA -0.178 4.155 4.350 -0.028 0.000 0.266 121 T C 2.104 176.793 174.700 -0.018 0.000 1.040 121 T CA 1.686 63.782 62.100 -0.007 0.000 1.141 121 T CB -0.251 68.631 68.868 0.025 0.000 0.868 121 T HN 0.298 nan 8.240 nan 0.000 0.444 122 S N 0.822 116.502 115.700 -0.033 0.000 2.359 122 S HA -0.083 4.370 4.470 -0.028 0.000 0.224 122 S C 2.122 176.698 174.600 -0.041 0.000 1.035 122 S CA 1.251 59.431 58.200 -0.034 0.000 1.018 122 S CB -0.399 62.775 63.200 -0.044 0.000 0.876 122 S HN 0.413 nan 8.310 nan 0.000 0.448 123 M N 0.779 120.344 119.600 -0.058 0.000 2.229 123 M HA -0.037 4.427 4.480 -0.028 0.000 0.264 123 M C 2.412 178.686 176.300 -0.044 0.000 1.063 123 M CA 1.333 56.598 55.300 -0.059 0.000 1.114 123 M CB -0.477 32.075 32.600 -0.081 0.000 1.387 123 M HN 0.474 nan 8.290 nan 0.000 0.420 124 A N 0.488 123.285 122.820 -0.038 0.000 1.902 124 A HA -0.200 4.104 4.320 -0.028 0.000 0.217 124 A C 2.166 179.737 177.584 -0.023 0.000 1.181 124 A CA 1.899 53.919 52.037 -0.029 0.000 0.623 124 A CB -0.712 18.274 19.000 -0.022 0.000 0.818 124 A HN 0.471 nan 8.150 nan 0.000 0.443 125 R N 0.216 120.704 120.500 -0.019 0.000 2.081 125 R HA -0.130 4.193 4.340 -0.028 0.000 0.235 125 R C 2.375 178.665 176.300 -0.016 0.000 1.131 125 R CA 2.047 58.139 56.100 -0.014 0.000 0.960 125 R CB -0.263 30.032 30.300 -0.009 0.000 0.856 125 R HN 0.639 nan 8.270 nan 0.000 0.436 126 S N -1.748 113.939 115.700 -0.021 0.000 2.470 126 S HA 0.126 4.580 4.470 -0.028 0.000 0.225 126 S C 1.404 175.991 174.600 -0.021 0.000 1.006 126 S CA 0.646 58.833 58.200 -0.021 0.000 0.934 126 S CB 0.585 63.770 63.200 -0.025 0.000 0.778 126 S HN 0.626 nan 8.310 nan 0.000 0.517 127 G N 1.019 109.805 108.800 -0.024 0.000 2.195 127 G HA2 -0.281 3.663 3.960 -0.028 0.000 0.224 127 G HA3 -0.281 3.663 3.960 -0.028 0.000 0.224 127 G C 0.574 175.458 174.900 -0.028 0.000 0.990 127 G CA 0.431 45.517 45.100 -0.024 0.000 0.639 127 G HN 0.530 nan 8.290 nan 0.000 0.514 128 E N -0.365 119.815 120.200 -0.033 0.000 2.150 128 E HA -0.028 4.306 4.350 -0.028 0.000 0.193 128 E C 2.447 179.022 176.600 -0.041 0.000 0.985 128 E CA 1.318 57.695 56.400 -0.038 0.000 0.814 128 E CB -0.089 29.583 29.700 -0.046 0.000 0.752 128 E HN 0.515 nan 8.360 nan 0.000 0.466 129 L N 0.766 121.963 121.223 -0.044 0.000 2.046 129 L HA -0.089 4.234 4.340 -0.028 0.000 0.208 129 L C 2.245 179.094 176.870 -0.034 0.000 1.077 129 L CA 2.126 56.939 54.840 -0.044 0.000 0.747 129 L CB -0.735 41.297 42.059 -0.045 0.000 0.896 129 L HN 0.143 nan 8.230 nan 0.000 0.432 130 A N -0.859 121.943 122.820 -0.030 0.000 1.877 130 A HA -0.248 4.056 4.320 -0.028 0.000 0.216 130 A C 2.022 179.592 177.584 -0.022 0.000 1.186 130 A CA 1.975 53.996 52.037 -0.026 0.000 0.620 130 A CB -0.949 18.036 19.000 -0.024 0.000 0.822 130 A HN 0.502 nan 8.150 nan 0.000 0.443 131 D N -0.410 119.977 120.400 -0.022 0.000 2.104 131 D HA -0.150 4.474 4.640 -0.028 0.000 0.194 131 D C 1.891 178.180 176.300 -0.018 0.000 0.994 131 D CA 1.204 55.192 54.000 -0.019 0.000 0.830 131 D CB -0.331 40.457 40.800 -0.020 0.000 0.959 131 D HN 0.405 nan 8.370 nan 0.000 0.452 132 L N 0.049 121.259 121.223 -0.023 0.000 1.989 132 L HA -0.181 4.142 4.340 -0.028 0.000 0.211 132 L C 2.208 179.071 176.870 -0.011 0.000 1.071 132 L CA 1.166 55.994 54.840 -0.021 0.000 0.749 132 L CB -0.131 41.908 42.059 -0.033 0.000 0.890 132 L HN 0.086 nan 8.230 nan 0.000 0.431 133 L N -0.552 120.664 121.223 -0.012 0.000 2.093 133 L HA -0.205 4.119 4.340 -0.028 0.000 0.208 133 L C 2.544 179.413 176.870 -0.002 0.000 1.085 133 L CA 1.107 55.945 54.840 -0.004 0.000 0.755 133 L CB -0.485 41.567 42.059 -0.011 0.000 0.904 133 L HN 0.319 nan 8.230 nan 0.000 0.435 134 E N 0.785 120.980 120.200 -0.008 0.000 2.051 134 E HA -0.286 4.048 4.350 -0.028 0.000 0.192 134 E C 1.983 178.582 176.600 -0.002 0.000 0.991 134 E CA 1.508 57.904 56.400 -0.006 0.000 0.799 134 E CB 0.000 29.695 29.700 -0.009 0.000 0.748 134 E HN 0.289 nan 8.360 nan 0.000 0.449 135 E N -0.443 119.755 120.200 -0.002 0.000 2.204 135 E HA -0.024 4.310 4.350 -0.028 0.000 0.194 135 E C 1.369 177.973 176.600 0.006 0.000 0.989 135 E CA 1.120 57.520 56.400 0.001 0.000 0.824 135 E CB -0.305 29.394 29.700 -0.002 0.000 0.756 135 E HN 0.309 nan 8.360 nan 0.000 0.477 136 A N -0.015 122.810 122.820 0.009 0.000 2.238 136 A HA 0.034 4.337 4.320 -0.028 0.000 0.208 136 A C 0.358 177.954 177.584 0.019 0.000 1.177 136 A CA 0.469 52.517 52.037 0.018 0.000 0.804 136 A CB -0.329 18.686 19.000 0.025 0.000 0.823 136 A HN 0.309 nan 8.150 nan 0.000 0.482 137 Q N -2.583 117.225 119.800 0.012 0.000 2.457 137 Q HA -0.276 4.047 4.340 -0.028 0.000 0.283 137 Q C 0.799 176.808 176.000 0.015 0.000 1.234 137 Q CA 0.392 56.201 55.803 0.011 0.000 0.877 137 Q CB -1.877 26.868 28.738 0.012 0.000 1.250 137 Q HN 0.854 nan 8.270 nan 0.000 0.481 138 A N -0.331 122.499 122.820 0.016 0.000 2.348 138 A HA 0.336 4.639 4.320 -0.028 0.000 0.224 138 A C 0.527 178.116 177.584 0.009 0.000 1.227 138 A CA -0.160 51.891 52.037 0.024 0.000 0.885 138 A CB 0.574 19.598 19.000 0.040 0.000 0.933 138 A HN 0.300 nan 8.150 nan 0.000 0.506 139 L N 0.819 122.041 121.223 -0.002 0.000 2.375 139 L HA 0.398 4.722 4.340 -0.028 0.000 0.268 139 L C 0.454 177.316 176.870 -0.013 0.000 1.058 139 L CA -1.132 53.699 54.840 -0.015 0.000 0.803 139 L CB 1.595 43.644 42.059 -0.018 0.000 1.212 139 L HN 0.187 nan 8.230 nan 0.000 0.451 140 V N -0.352 119.550 119.914 -0.021 0.000 2.763 140 V HA 0.163 4.266 4.120 -0.028 0.000 0.306 140 V C -1.843 174.243 176.094 -0.014 0.000 1.059 140 V CA -1.310 60.979 62.300 -0.018 0.000 1.138 140 V CB -0.830 30.978 31.823 -0.025 0.000 0.940 140 V HN 0.644 nan 8.190 nan 0.000 0.489 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 141 P CB 0.000 31.697 31.700 -0.006 0.000 0.726