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 2vyr_1_C DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVTLA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.528 175.510 0.031 0.000 1.280 25 N CA 0.000 53.062 53.050 0.020 0.000 0.885 25 N CB 0.000 38.496 38.487 0.015 0.000 1.341 26 Q N 0.321 120.136 119.800 0.025 0.000 2.297 26 Q HA 0.800 5.139 4.340 -0.001 0.000 0.268 26 Q C -0.757 175.265 176.000 0.038 0.000 1.045 26 Q CA -1.067 54.757 55.803 0.034 0.000 0.861 26 Q CB 2.754 31.498 28.738 0.009 0.000 1.344 26 Q HN 0.513 nan 8.270 nan 0.000 0.452 27 V N -1.625 118.327 119.914 0.064 0.000 3.040 27 V HA 0.669 4.788 4.120 -0.001 0.000 0.312 27 V C -1.017 175.124 176.094 0.079 0.000 1.115 27 V CA -1.127 61.213 62.300 0.067 0.000 0.998 27 V CB 2.170 34.042 31.823 0.081 0.000 1.042 27 V HN 0.750 nan 8.190 nan 0.000 0.433 28 R N 2.567 123.102 120.500 0.059 0.000 2.310 28 R HA 0.570 4.910 4.340 -0.001 0.000 0.324 28 R C -2.842 173.499 176.300 0.068 0.000 0.955 28 R CA -2.005 54.132 56.100 0.061 0.000 0.830 28 R CB 2.086 32.399 30.300 0.023 0.000 1.154 28 R HN 0.614 nan 8.270 nan 0.000 0.458 29 P HA 0.059 nan 4.420 nan 0.000 0.275 29 P C -0.813 176.492 177.300 0.009 0.000 1.227 29 P CA -0.244 62.882 63.100 0.044 0.000 0.781 29 P CB 0.612 32.328 31.700 0.027 0.000 0.906 30 K N 2.737 123.133 120.400 -0.007 0.000 2.414 30 K HA 0.046 4.366 4.320 -0.001 0.000 0.272 30 K C 1.544 178.125 176.600 -0.031 0.000 0.993 30 K CA -0.029 56.249 56.287 -0.015 0.000 0.964 30 K CB 0.236 32.726 32.500 -0.017 0.000 0.925 30 K HN 0.456 nan 8.250 nan 0.000 0.487 31 L N 2.479 123.687 121.223 -0.024 0.000 2.034 31 L HA -0.258 4.082 4.340 -0.001 0.000 0.217 31 L C -0.708 176.133 176.870 -0.048 0.000 1.077 31 L CA 1.773 56.595 54.840 -0.031 0.000 0.769 31 L CB -1.531 40.523 42.059 -0.009 0.000 0.890 31 L HN 0.536 nan 8.230 nan 0.000 0.435 32 P HA -0.241 nan 4.420 nan 0.000 0.214 32 P C 1.783 179.030 177.300 -0.088 0.000 1.169 32 P CA 1.424 64.493 63.100 -0.052 0.000 0.908 32 P CB -0.045 31.629 31.700 -0.044 0.000 0.791 33 L N -1.301 119.864 121.223 -0.097 0.000 2.093 33 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 33 L C 2.178 178.940 176.870 -0.180 0.000 1.085 33 L CA 1.592 56.350 54.840 -0.137 0.000 0.755 33 L CB -1.558 40.437 42.059 -0.107 0.000 0.904 33 L HN -0.150 nan 8.230 nan 0.000 0.435 34 L N -0.106 121.016 121.223 -0.169 0.000 2.083 34 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 34 L C 2.590 179.261 176.870 -0.332 0.000 1.083 34 L CA 2.093 56.764 54.840 -0.282 0.000 0.752 34 L CB -0.710 41.206 42.059 -0.239 0.000 0.899 34 L HN 0.406 nan 8.230 nan 0.000 0.433 35 K N -0.294 120.008 120.400 -0.163 0.000 2.063 35 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 35 K C 2.075 178.644 176.600 -0.052 0.000 1.048 35 K CA 2.015 58.267 56.287 -0.058 0.000 0.928 35 K CB -0.283 32.211 32.500 -0.011 0.000 0.713 35 K HN 0.407 nan 8.250 nan 0.000 0.442 36 I N 0.990 121.475 120.570 -0.142 0.000 2.226 36 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 36 I C 2.152 178.163 176.117 -0.176 0.000 1.100 36 I CA 1.085 62.238 61.300 -0.245 0.000 1.374 36 I CB -0.168 37.510 38.000 -0.537 0.000 1.057 36 I HN 0.218 nan 8.210 nan 0.000 0.413 37 L N -0.405 120.673 121.223 -0.241 0.000 2.017 37 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 37 L C 2.560 179.305 176.870 -0.208 0.000 1.073 37 L CA 1.687 56.346 54.840 -0.302 0.000 0.745 37 L CB -1.026 40.731 42.059 -0.503 0.000 0.894 37 L HN 0.326 nan 8.230 nan 0.000 0.432 38 H N -0.556 118.426 119.070 -0.147 0.000 2.352 38 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 38 H C 2.322 177.629 175.328 -0.035 0.000 1.097 38 H CA 0.774 56.770 56.048 -0.087 0.000 1.311 38 H CB 0.049 29.799 29.762 -0.022 0.000 1.377 38 H HN 0.405 nan 8.280 nan 0.000 0.504 39 A N 0.952 123.864 122.820 0.153 0.000 2.024 39 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 39 A C 2.354 180.027 177.584 0.147 0.000 1.164 39 A CA 1.412 53.542 52.037 0.155 0.000 0.643 39 A CB -0.580 18.557 19.000 0.229 0.000 0.806 39 A HN 0.484 nan 8.150 nan 0.000 0.451 40 A N -2.257 120.651 122.820 0.145 0.000 2.251 40 A HA 0.434 4.754 4.320 -0.001 0.000 0.209 40 A C 1.675 179.335 177.584 0.126 0.000 1.187 40 A CA 1.159 53.298 52.037 0.169 0.000 0.823 40 A CB -0.626 18.523 19.000 0.249 0.000 0.846 40 A HN 1.822 nan 8.150 nan 0.000 0.486 41 G N -2.090 106.721 108.800 0.019 0.000 2.163 41 G HA2 0.148 4.107 3.960 -0.001 0.000 0.213 41 G HA3 0.148 4.107 3.960 -0.001 0.000 0.213 41 G C 0.387 175.226 174.900 -0.102 0.000 0.991 41 G CA 0.045 45.168 45.100 0.039 0.000 0.653 41 G HN 1.511 nan 8.290 nan 0.000 0.518 42 A N 0.501 123.023 122.820 -0.497 0.000 2.488 42 A HA 0.580 4.899 4.320 -0.001 0.000 0.249 42 A C 0.511 178.142 177.584 0.079 0.000 1.083 42 A CA 0.428 52.071 52.037 -0.656 0.000 0.768 42 A CB 0.315 18.670 19.000 -1.075 0.000 1.017 42 A HN 0.346 nan 8.150 nan 0.000 0.496 43 Q N 1.080 121.028 119.800 0.247 0.000 2.256 43 Q HA 0.588 4.927 4.340 -0.001 0.000 0.257 43 Q C 0.603 176.747 176.000 0.240 0.000 0.936 43 Q CA 0.653 56.578 55.803 0.203 0.000 0.903 43 Q CB 1.459 30.272 28.738 0.126 0.000 1.263 43 Q HN 1.786 nan 8.270 nan 0.000 0.440 44 G N 2.322 111.211 108.800 0.148 0.000 2.587 44 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.212 44 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.212 44 G C -0.160 174.774 174.900 0.055 0.000 1.327 44 G CA -0.034 45.070 45.100 0.008 0.000 0.898 44 G HN 0.600 nan 8.290 nan 0.000 0.551 45 E N -0.521 119.564 120.200 -0.193 0.000 2.606 45 E HA 0.267 4.617 4.350 -0.001 0.000 0.224 45 E C 0.527 176.931 176.600 -0.327 0.000 0.930 45 E CA 0.040 56.368 56.400 -0.120 0.000 1.125 45 E CB 0.634 30.324 29.700 -0.016 0.000 1.123 45 E HN 0.467 nan 8.360 nan 0.000 0.522 46 M N 1.059 120.265 119.600 -0.657 0.000 2.243 46 M HA 0.484 4.964 4.480 -0.001 0.000 0.324 46 M C -1.106 174.700 176.300 -0.823 0.000 1.031 46 M CA -0.405 54.598 55.300 -0.495 0.000 0.949 46 M CB 1.235 33.681 32.600 -0.256 0.000 1.615 46 M HN -0.140 nan 8.290 nan 0.000 0.430 47 F N -0.717 119.259 119.950 0.044 0.000 2.664 47 F HA 0.621 5.148 4.527 -0.000 0.000 0.317 47 F C 0.555 176.388 175.800 0.054 0.000 1.108 47 F CA -0.913 57.127 58.000 0.067 0.000 0.957 47 F CB 1.687 40.746 39.000 0.098 0.000 1.365 47 F HN 0.522 nan 8.300 nan 0.000 0.475 48 T N -1.925 112.787 114.554 0.263 0.000 2.902 48 T HA 0.373 4.722 4.350 -0.001 0.000 0.280 48 T C 0.832 175.628 174.700 0.159 0.000 0.992 48 T CA -0.684 61.512 62.100 0.158 0.000 1.015 48 T CB 1.372 70.305 68.868 0.109 0.000 1.044 48 T HN 0.354 nan 8.240 nan 0.000 0.520 49 V N 1.702 121.680 119.914 0.107 0.000 2.332 49 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 49 V C 2.784 178.929 176.094 0.085 0.000 1.055 49 V CA 1.766 64.121 62.300 0.090 0.000 1.038 49 V CB -0.864 31.001 31.823 0.069 0.000 0.651 49 V HN 0.898 nan 8.190 nan 0.000 0.450 50 K N -0.264 120.182 120.400 0.077 0.000 2.147 50 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 50 K C 2.174 178.817 176.600 0.071 0.000 1.049 50 K CA 1.482 57.807 56.287 0.064 0.000 0.936 50 K CB -0.148 32.378 32.500 0.043 0.000 0.722 50 K HN 0.570 nan 8.250 nan 0.000 0.446 51 E N 0.382 120.640 120.200 0.097 0.000 2.051 51 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 51 E C 2.025 178.714 176.600 0.148 0.000 0.991 51 E CA 1.098 57.569 56.400 0.118 0.000 0.799 51 E CB 0.029 29.888 29.700 0.265 0.000 0.748 51 E HN 0.007 nan 8.360 nan 0.000 0.449 52 V N 1.221 121.203 119.914 0.114 0.000 2.332 52 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 52 V C 2.274 178.404 176.094 0.060 0.000 1.055 52 V CA 1.472 63.797 62.300 0.041 0.000 1.038 52 V CB -0.330 31.502 31.823 0.016 0.000 0.651 52 V HN 0.359 nan 8.190 nan 0.000 0.450 53 M N -0.665 118.972 119.600 0.061 0.000 2.200 53 M HA -0.106 4.374 4.480 -0.001 0.000 0.265 53 M C 2.199 178.517 176.300 0.031 0.000 1.066 53 M CA 1.932 57.258 55.300 0.044 0.000 1.127 53 M CB -1.560 31.068 32.600 0.048 0.000 1.379 53 M HN 0.625 nan 8.290 nan 0.000 0.420 54 H N -0.128 118.903 119.070 -0.065 0.000 2.319 54 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 54 H C 1.715 176.955 175.328 -0.147 0.000 1.092 54 H CA 2.224 58.184 56.048 -0.146 0.000 1.302 54 H CB -0.219 29.381 29.762 -0.271 0.000 1.373 54 H HN 0.253 nan 8.280 nan 0.000 0.497 55 Y N -0.424 119.840 120.300 -0.060 0.000 2.200 55 Y HA -0.119 4.431 4.550 -0.001 0.000 0.290 55 Y C 2.512 178.362 175.900 -0.085 0.000 1.137 55 Y CA 1.097 59.135 58.100 -0.103 0.000 1.163 55 Y CB -0.634 37.787 38.460 -0.066 0.000 0.988 55 Y HN 0.280 nan 8.280 nan 0.000 0.518 56 L N -0.123 121.145 121.223 0.075 0.000 2.042 56 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 56 L C 2.459 179.376 176.870 0.079 0.000 1.076 56 L CA 2.130 57.005 54.840 0.058 0.000 0.749 56 L CB -1.156 40.911 42.059 0.013 0.000 0.893 56 L HN 0.218 nan 8.230 nan 0.000 0.432 57 G N -1.590 107.201 108.800 -0.015 0.000 2.440 57 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 57 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 57 G C 1.449 176.318 174.900 -0.051 0.000 1.154 57 G CA 0.580 45.651 45.100 -0.049 0.000 0.767 57 G HN 0.413 nan 8.290 nan 0.000 0.552 58 Q N -0.563 119.170 119.800 -0.110 0.000 2.084 58 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 58 Q C 2.183 178.224 176.000 0.069 0.000 0.978 58 Q CA 1.218 56.990 55.803 -0.051 0.000 0.844 58 Q CB -0.538 28.156 28.738 -0.073 0.000 0.898 58 Q HN 0.667 nan 8.270 nan 0.000 0.426 59 Y N 1.219 121.525 120.300 0.009 0.000 2.081 59 Y HA -0.267 4.283 4.550 -0.001 0.000 0.280 59 Y C 2.183 178.114 175.900 0.051 0.000 1.163 59 Y CA 1.753 59.874 58.100 0.035 0.000 1.135 59 Y CB -0.355 38.126 38.460 0.034 0.000 0.970 59 Y HN 0.012 nan 8.280 nan 0.000 0.498 60 I N -0.310 120.408 120.570 0.246 0.000 2.179 60 I HA -0.381 3.788 4.170 -0.001 0.000 0.242 60 I C 2.706 178.920 176.117 0.161 0.000 1.088 60 I CA 1.893 63.308 61.300 0.191 0.000 1.357 60 I CB -0.406 37.703 38.000 0.182 0.000 1.051 60 I HN 0.404 nan 8.210 nan 0.000 0.409 61 M N 0.521 120.185 119.600 0.107 0.000 2.065 61 M HA -0.223 4.257 4.480 -0.001 0.000 0.259 61 M C 2.308 178.703 176.300 0.158 0.000 1.071 61 M CA 2.073 57.452 55.300 0.132 0.000 1.109 61 M CB -0.063 32.530 32.600 -0.011 0.000 1.313 61 M HN 0.029 nan 8.290 nan 0.000 0.408 62 V N 0.551 120.488 119.914 0.038 0.000 2.515 62 V HA -0.228 3.891 4.120 -0.001 0.000 0.250 62 V C 1.932 177.995 176.094 -0.053 0.000 1.058 62 V CA 1.698 63.997 62.300 -0.001 0.000 1.064 62 V CB -0.770 31.039 31.823 -0.023 0.000 0.675 62 V HN 0.466 nan 8.190 nan 0.000 0.461 63 K N -0.352 119.971 120.400 -0.128 0.000 2.487 63 K HA 0.086 4.405 4.320 -0.001 0.000 0.192 63 K C 0.311 176.849 176.600 -0.105 0.000 1.027 63 K CA -0.023 56.159 56.287 -0.176 0.000 1.054 63 K CB 0.025 32.301 32.500 -0.372 0.000 0.824 63 K HN 0.494 nan 8.250 nan 0.000 0.510 64 Q N 0.223 119.996 119.800 -0.045 0.000 2.453 64 Q HA -0.196 4.144 4.340 -0.001 0.000 0.294 64 Q C 0.333 176.205 176.000 -0.213 0.000 1.295 64 Q CA 0.238 55.927 55.803 -0.191 0.000 0.853 64 Q CB -1.822 26.780 28.738 -0.227 0.000 1.193 64 Q HN 0.428 nan 8.270 nan 0.000 0.461 65 L N -0.192 121.016 121.223 -0.026 0.000 2.599 65 L HA 0.032 4.372 4.340 -0.001 0.000 0.230 65 L C 0.923 177.837 176.870 0.073 0.000 1.141 65 L CA 0.282 55.140 54.840 0.031 0.000 0.877 65 L CB -0.363 41.760 42.059 0.106 0.000 1.009 65 L HN 0.337 nan 8.230 nan 0.000 0.447 66 Y N -2.798 117.508 120.300 0.010 0.000 2.488 66 Y HA 0.485 5.034 4.550 -0.000 0.000 0.325 66 Y C -0.036 175.888 175.900 0.040 0.000 1.204 66 Y CA -1.758 56.343 58.100 0.002 0.000 1.229 66 Y CB 0.436 38.866 38.460 -0.050 0.000 1.274 66 Y HN -0.181 nan 8.280 nan 0.000 0.493 67 D N 1.788 122.306 120.400 0.196 0.000 2.317 67 D HA 0.058 4.697 4.640 -0.001 0.000 0.252 67 D C 0.412 176.795 176.300 0.138 0.000 1.174 67 D CA 0.131 54.181 54.000 0.083 0.000 0.866 67 D CB 1.366 42.259 40.800 0.155 0.000 1.127 67 D HN 0.869 nan 8.370 nan 0.000 0.467 68 Q N 2.364 122.162 119.800 -0.003 0.000 2.173 68 Q HA -0.243 4.097 4.340 -0.001 0.000 0.208 68 Q C 1.490 177.553 176.000 0.105 0.000 0.989 68 Q CA 1.575 57.433 55.803 0.092 0.000 0.872 68 Q CB 0.155 28.888 28.738 -0.009 0.000 0.909 68 Q HN 0.640 nan 8.270 nan 0.000 0.420 69 Q N -0.035 119.795 119.800 0.050 0.000 2.339 69 Q HA 0.023 4.363 4.340 -0.001 0.000 0.205 69 Q C -0.027 175.997 176.000 0.039 0.000 0.925 69 Q CA 0.492 56.317 55.803 0.037 0.000 0.898 69 Q CB 0.610 29.356 28.738 0.013 0.000 1.013 69 Q HN 0.309 nan 8.270 nan 0.000 0.504 70 E N 0.897 121.112 120.200 0.026 0.000 2.795 70 E HA 0.121 4.471 4.350 -0.001 0.000 0.226 70 E C -0.250 176.289 176.600 -0.102 0.000 1.088 70 E CA -0.098 56.274 56.400 -0.046 0.000 0.812 70 E CB 0.974 30.608 29.700 -0.109 0.000 1.328 70 E HN 0.198 nan 8.360 nan 0.000 0.410 71 Q N 0.009 119.809 119.800 0.000 0.000 2.291 71 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 71 Q C 1.473 177.433 176.000 -0.066 0.000 0.976 71 Q CA 1.397 57.210 55.803 0.017 0.000 0.875 71 Q CB -0.239 28.464 28.738 -0.058 0.000 0.927 71 Q HN 0.638 nan 8.270 nan 0.000 0.450 72 H N -1.991 117.050 119.070 -0.047 0.000 2.555 72 H HA 0.129 4.685 4.556 -0.001 0.000 0.269 72 H C 0.162 175.392 175.328 -0.163 0.000 0.988 72 H CA 0.062 56.052 56.048 -0.096 0.000 1.178 72 H CB 0.143 29.862 29.762 -0.072 0.000 1.373 72 H HN -0.015 nan 8.280 nan 0.000 0.588 73 M N 2.149 121.432 119.600 -0.528 0.000 2.108 73 M HA 0.256 4.735 4.480 -0.001 0.000 0.354 73 M C -0.928 175.100 176.300 -0.452 0.000 1.229 73 M CA -0.658 54.328 55.300 -0.523 0.000 1.081 73 M CB 1.726 34.049 32.600 -0.462 0.000 1.606 73 M HN 0.023 nan 8.290 nan 0.000 0.467 74 V N 5.563 125.026 119.914 -0.753 0.000 2.384 74 V HA 0.321 4.441 4.120 -0.001 0.000 0.287 74 V C -1.054 174.693 176.094 -0.578 0.000 1.020 74 V CA -0.670 61.273 62.300 -0.596 0.000 0.850 74 V CB 1.027 32.348 31.823 -0.836 0.000 0.987 74 V HN 0.598 nan 8.190 nan 0.000 0.436 75 Y N 3.525 123.757 120.300 -0.114 0.000 2.504 75 Y HA 0.348 4.897 4.550 -0.000 0.000 0.339 75 Y C 1.123 177.040 175.900 0.028 0.000 0.974 75 Y CA -0.965 57.117 58.100 -0.030 0.000 1.232 75 Y CB 0.910 39.343 38.460 -0.045 0.000 1.108 75 Y HN 0.808 nan 8.280 nan 0.000 0.509 76 C N -1.042 118.372 119.300 0.191 0.000 2.974 76 C HA 0.538 4.997 4.460 -0.001 0.000 0.282 76 C C 1.311 176.392 174.990 0.151 0.000 1.292 76 C CA -0.703 58.431 59.018 0.192 0.000 1.710 76 C CB -0.961 26.939 27.740 0.267 0.000 2.036 76 C HN 0.938 nan 8.230 nan 0.000 0.629 77 G N 0.312 109.196 108.800 0.141 0.000 2.343 77 G HA2 0.440 4.400 3.960 -0.001 0.000 0.254 77 G HA3 0.440 4.400 3.960 -0.001 0.000 0.254 77 G C 1.112 176.060 174.900 0.080 0.000 1.277 77 G CA 0.722 45.883 45.100 0.102 0.000 0.909 77 G HN 1.663 nan 8.290 nan 0.000 0.502 78 G N 1.420 110.259 108.800 0.065 0.000 2.176 78 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 78 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 78 G C 0.037 174.972 174.900 0.060 0.000 0.986 78 G CA 0.321 45.452 45.100 0.051 0.000 0.643 78 G HN 0.885 nan 8.290 nan 0.000 0.522 79 D N -0.552 119.899 120.400 0.084 0.000 2.433 79 D HA 0.507 5.147 4.640 -0.001 0.000 0.236 79 D C 1.561 177.926 176.300 0.108 0.000 1.026 79 D CA -0.794 53.273 54.000 0.111 0.000 0.884 79 D CB 1.529 42.424 40.800 0.158 0.000 1.384 79 D HN -0.075 nan 8.370 nan 0.000 0.477 80 L N 2.363 123.657 121.223 0.119 0.000 2.353 80 L HA -0.090 4.250 4.340 -0.001 0.000 0.220 80 L C 2.219 179.112 176.870 0.039 0.000 1.133 80 L CA 0.700 55.583 54.840 0.072 0.000 0.798 80 L CB -0.755 41.345 42.059 0.068 0.000 0.922 80 L HN 0.431 nan 8.230 nan 0.000 0.445 81 L N 0.176 121.445 121.223 0.078 0.000 2.072 81 L HA 0.062 4.402 4.340 -0.001 0.000 0.205 81 L C 2.397 179.290 176.870 0.039 0.000 1.079 81 L CA 1.872 56.727 54.840 0.026 0.000 0.752 81 L CB -1.307 40.817 42.059 0.109 0.000 0.906 81 L HN 0.175 nan 8.230 nan 0.000 0.436 82 G N -0.815 108.035 108.800 0.084 0.000 2.469 82 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 82 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 82 G C 1.383 176.296 174.900 0.022 0.000 1.136 82 G CA 0.958 46.100 45.100 0.070 0.000 0.759 82 G HN 0.572 nan 8.290 nan 0.000 0.562 83 E N 0.085 120.296 120.200 0.017 0.000 2.031 83 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 83 E C 2.584 179.169 176.600 -0.024 0.000 0.994 83 E CA 0.527 56.926 56.400 -0.001 0.000 0.800 83 E CB -0.300 29.402 29.700 0.003 0.000 0.752 83 E HN 0.340 nan 8.360 nan 0.000 0.447 84 L N 0.866 122.067 121.223 -0.037 0.000 2.043 84 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 84 L C 2.454 179.277 176.870 -0.079 0.000 1.075 84 L CA 1.089 55.893 54.840 -0.059 0.000 0.752 84 L CB -0.288 41.724 42.059 -0.079 0.000 0.891 84 L HN 0.205 nan 8.230 nan 0.000 0.432 85 L N -0.825 120.339 121.223 -0.097 0.000 2.313 85 L HA 0.045 4.385 4.340 -0.001 0.000 0.214 85 L C 1.417 178.216 176.870 -0.118 0.000 1.119 85 L CA 0.562 55.307 54.840 -0.159 0.000 0.809 85 L CB -0.692 41.207 42.059 -0.265 0.000 0.933 85 L HN 0.489 nan 8.230 nan 0.000 0.449 86 G N 1.333 110.094 108.800 -0.066 0.000 2.273 86 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.280 86 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.280 86 G C 0.095 174.973 174.900 -0.037 0.000 1.047 86 G CA 0.679 45.754 45.100 -0.042 0.000 0.869 86 G HN 0.433 nan 8.290 nan 0.000 0.502 87 R N -1.882 118.602 120.500 -0.027 0.000 2.795 87 R HA 0.629 4.968 4.340 -0.001 0.000 0.268 87 R C 0.730 177.065 176.300 0.059 0.000 1.041 87 R CA -0.696 55.405 56.100 0.002 0.000 0.927 87 R CB 0.585 30.860 30.300 -0.043 0.000 1.235 87 R HN 0.022 nan 8.270 nan 0.000 0.463 88 Q N -0.556 119.298 119.800 0.090 0.000 2.422 88 Q HA 0.223 4.563 4.340 -0.001 0.000 0.255 88 Q C -0.256 175.834 176.000 0.149 0.000 0.864 88 Q CA 0.381 56.253 55.803 0.116 0.000 0.968 88 Q CB 1.403 30.200 28.738 0.098 0.000 1.130 88 Q HN 0.450 nan 8.270 nan 0.000 0.556 89 S N -0.162 115.616 115.700 0.129 0.000 2.541 89 S HA 0.716 5.185 4.470 -0.001 0.000 0.271 89 S C -1.564 173.107 174.600 0.118 0.000 1.133 89 S CA -0.708 57.483 58.200 -0.016 0.000 0.876 89 S CB 1.232 64.364 63.200 -0.115 0.000 1.105 89 S HN 0.219 nan 8.310 nan 0.000 0.470 90 F N 0.051 119.847 119.950 -0.256 0.000 2.746 90 F HA 0.691 5.218 4.527 -0.001 0.000 0.311 90 F C -0.915 174.793 175.800 -0.154 0.000 1.135 90 F CA -0.796 57.109 58.000 -0.159 0.000 0.954 90 F CB 0.888 39.828 39.000 -0.099 0.000 1.276 90 F HN 0.569 nan 8.300 nan 0.000 0.440 91 S N 1.067 116.745 115.700 -0.037 0.000 2.554 91 S HA 0.478 4.948 4.470 -0.001 0.000 0.278 91 S C 0.811 175.478 174.600 0.112 0.000 1.242 91 S CA -0.118 58.079 58.200 -0.005 0.000 1.051 91 S CB 1.470 64.792 63.200 0.203 0.000 0.986 91 S HN 1.521 nan 8.310 nan 0.000 0.502 92 V N 3.355 123.297 119.914 0.046 0.000 3.305 92 V HA 0.092 4.212 4.120 -0.001 0.000 0.269 92 V C 1.726 177.859 176.094 0.065 0.000 1.157 92 V CA 0.940 63.312 62.300 0.121 0.000 1.157 92 V CB -1.009 30.852 31.823 0.064 0.000 0.772 92 V HN 0.864 nan 8.190 nan 0.000 0.498 93 K N 0.919 121.342 120.400 0.039 0.000 2.519 93 K HA -0.052 4.268 4.320 -0.001 0.000 0.196 93 K C 0.496 177.093 176.600 -0.005 0.000 1.041 93 K CA 1.032 57.307 56.287 -0.021 0.000 0.954 93 K CB -0.084 32.358 32.500 -0.096 0.000 0.774 93 K HN 0.516 nan 8.250 nan 0.000 0.480 94 D N 0.246 120.662 120.400 0.027 0.000 2.408 94 D HA 0.142 4.782 4.640 -0.001 0.000 0.261 94 D C -2.276 173.979 176.300 -0.074 0.000 1.190 94 D CA -2.369 51.628 54.000 -0.004 0.000 0.910 94 D CB 1.520 42.338 40.800 0.029 0.000 1.097 94 D HN -0.187 nan 8.370 nan 0.000 0.522 95 P HA -0.013 nan 4.420 nan 0.000 0.230 95 P C 1.296 178.183 177.300 -0.688 0.000 1.158 95 P CA 0.398 63.205 63.100 -0.488 0.000 0.769 95 P CB 0.446 31.731 31.700 -0.691 0.000 0.807 96 S N 0.980 116.464 115.700 -0.360 0.000 2.368 96 S HA -0.132 4.337 4.470 -0.001 0.000 0.226 96 S C -0.445 174.049 174.600 -0.176 0.000 1.044 96 S CA 1.989 60.084 58.200 -0.176 0.000 1.062 96 S CB -2.121 61.054 63.200 -0.040 0.000 0.931 96 S HN 0.348 nan 8.310 nan 0.000 0.440 97 P HA -0.006 nan 4.420 nan 0.000 0.220 97 P C 1.251 178.391 177.300 -0.266 0.000 1.148 97 P CA 0.803 63.751 63.100 -0.254 0.000 0.803 97 P CB -0.132 31.321 31.700 -0.412 0.000 0.782 98 L N -2.404 118.630 121.223 -0.315 0.000 2.044 98 L HA -0.156 4.183 4.340 -0.001 0.000 0.205 98 L C 2.560 179.365 176.870 -0.108 0.000 1.075 98 L CA 1.539 56.232 54.840 -0.246 0.000 0.747 98 L CB -1.142 40.761 42.059 -0.259 0.000 0.903 98 L HN 0.002 nan 8.230 nan 0.000 0.435 99 Y N 0.197 120.465 120.300 -0.053 0.000 2.128 99 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 99 Y C 2.527 178.400 175.900 -0.044 0.000 1.154 99 Y CA 1.040 59.117 58.100 -0.038 0.000 1.149 99 Y CB -0.354 38.089 38.460 -0.028 0.000 0.976 99 Y HN 0.254 nan 8.280 nan 0.000 0.505 100 D N 0.199 120.655 120.400 0.093 0.000 2.106 100 D HA -0.242 4.398 4.640 -0.001 0.000 0.191 100 D C 2.218 178.517 176.300 -0.002 0.000 0.997 100 D CA 1.451 55.468 54.000 0.028 0.000 0.834 100 D CB -0.275 40.516 40.800 -0.015 0.000 0.956 100 D HN 0.101 nan 8.370 nan 0.000 0.448 101 M N 0.089 119.667 119.600 -0.038 0.000 2.080 101 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 101 M C 2.122 178.409 176.300 -0.022 0.000 1.068 101 M CA 1.334 56.605 55.300 -0.050 0.000 1.109 101 M CB -0.674 31.871 32.600 -0.092 0.000 1.342 101 M HN 0.177 nan 8.290 nan 0.000 0.405 102 L N -0.628 120.598 121.223 0.006 0.000 2.017 102 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 102 L C 2.768 179.651 176.870 0.022 0.000 1.073 102 L CA 1.575 56.429 54.840 0.023 0.000 0.745 102 L CB -0.790 41.308 42.059 0.064 0.000 0.894 102 L HN 0.369 nan 8.230 nan 0.000 0.432 103 R N 0.855 121.371 120.500 0.028 0.000 2.083 103 R HA -0.202 4.137 4.340 -0.001 0.000 0.237 103 R C 2.198 178.501 176.300 0.005 0.000 1.137 103 R CA 1.705 57.814 56.100 0.015 0.000 0.951 103 R CB -0.034 30.276 30.300 0.016 0.000 0.851 103 R HN 0.262 nan 8.270 nan 0.000 0.434 104 K N -0.459 119.940 120.400 -0.001 0.000 2.288 104 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 104 K C 1.081 177.675 176.600 -0.010 0.000 1.048 104 K CA 0.972 57.254 56.287 -0.008 0.000 0.956 104 K CB 0.179 32.671 32.500 -0.014 0.000 0.746 104 K HN 0.297 nan 8.250 nan 0.000 0.461 105 N N -0.161 118.533 118.700 -0.010 0.000 2.171 105 N HA 0.116 4.856 4.740 -0.001 0.000 0.212 105 N C -0.548 174.960 175.510 -0.002 0.000 1.184 105 N CA 0.114 53.156 53.050 -0.014 0.000 0.888 105 N CB 1.110 39.579 38.487 -0.031 0.000 1.038 105 N HN 0.027 nan 8.380 nan 0.000 0.517 106 L N 1.736 122.964 121.223 0.009 0.000 2.313 106 L HA 0.480 4.819 4.340 -0.001 0.000 0.283 106 L C -0.443 176.439 176.870 0.020 0.000 1.013 106 L CA -0.734 54.119 54.840 0.023 0.000 0.816 106 L CB 2.381 44.459 42.059 0.033 0.000 1.236 106 L HN -0.320 nan 8.230 nan 0.000 0.419 107 V N 1.593 121.520 119.914 0.023 0.000 2.350 107 V HA 0.203 4.323 4.120 -0.001 0.000 0.276 107 V C 0.598 176.703 176.094 0.019 0.000 1.028 107 V CA -0.688 61.622 62.300 0.016 0.000 0.860 107 V CB 1.427 33.257 31.823 0.012 0.000 0.990 107 V HN 0.861 nan 8.190 nan 0.000 0.453 108 T N 4.722 119.285 114.554 0.015 0.000 2.916 108 T HA 0.508 4.858 4.350 -0.001 0.000 0.303 108 T C -0.281 174.424 174.700 0.009 0.000 1.025 108 T CA -0.290 61.818 62.100 0.014 0.000 1.142 108 T CB 0.351 69.224 68.868 0.010 0.000 0.947 108 T HN 0.350 nan 8.240 nan 0.000 0.544 109 L N 2.173 123.401 121.223 0.009 0.000 2.352 109 L HA 0.856 5.196 4.340 -0.001 0.000 0.269 109 L C 0.451 177.321 176.870 0.001 0.000 1.034 109 L CA -1.002 53.839 54.840 0.002 0.000 0.806 109 L CB 1.340 43.398 42.059 -0.002 0.000 1.244 109 L HN 1.101 nan 8.230 nan 0.000 0.447 110 A N 0.000 122.819 122.820 -0.002 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 110 A CA 0.000 nan 52.037 nan 0.000 0.836 110 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486