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_D 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 0.000 175.526 175.510 0.027 0.000 1.280 25 N CA 0.000 53.060 53.050 0.016 0.000 0.885 25 N CB 0.000 38.496 38.487 0.014 0.000 1.341 26 Q N 1.535 121.348 119.800 0.021 0.000 2.235 26 Q HA 0.545 4.885 4.340 -0.000 0.000 0.256 26 Q C -0.230 175.792 176.000 0.037 0.000 0.951 26 Q CA -0.665 55.154 55.803 0.027 0.000 0.890 26 Q CB 2.665 31.402 28.738 -0.001 0.000 1.279 26 Q HN 0.478 nan 8.270 nan 0.000 0.444 27 V N -0.835 119.120 119.914 0.068 0.000 2.823 27 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 27 V C -0.551 175.602 176.094 0.097 0.000 1.072 27 V CA -1.229 61.114 62.300 0.072 0.000 0.937 27 V CB 2.290 34.160 31.823 0.078 0.000 1.013 27 V HN 0.757 nan 8.190 nan 0.000 0.430 28 R N 3.598 124.139 120.500 0.068 0.000 2.215 28 R HA 0.541 4.881 4.340 -0.000 0.000 0.336 28 R C -2.744 173.598 176.300 0.071 0.000 0.996 28 R CA -1.887 54.258 56.100 0.075 0.000 0.847 28 R CB 1.610 31.933 30.300 0.038 0.000 1.127 28 R HN 0.602 nan 8.270 nan 0.000 0.465 29 P HA 0.088 nan 4.420 nan 0.000 0.276 29 P C -0.920 176.379 177.300 -0.001 0.000 1.235 29 P CA -0.187 62.929 63.100 0.027 0.000 0.772 29 P CB 0.742 32.437 31.700 -0.009 0.000 0.871 30 K N 2.060 122.451 120.400 -0.015 0.000 2.336 30 K HA 0.006 4.326 4.320 -0.000 0.000 0.262 30 K C 1.288 177.865 176.600 -0.038 0.000 0.992 30 K CA -0.534 55.742 56.287 -0.019 0.000 0.927 30 K CB 0.099 32.587 32.500 -0.019 0.000 0.956 30 K HN 0.285 nan 8.250 nan 0.000 0.495 31 L N 4.296 125.502 121.223 -0.028 0.000 2.034 31 L HA -0.193 4.147 4.340 -0.000 0.000 0.217 31 L C -1.097 175.740 176.870 -0.056 0.000 1.077 31 L CA 2.119 56.938 54.840 -0.035 0.000 0.769 31 L CB -0.990 41.062 42.059 -0.012 0.000 0.890 31 L HN 0.631 nan 8.230 nan 0.000 0.435 32 P HA -0.172 nan 4.420 nan 0.000 0.215 32 P C 1.914 179.155 177.300 -0.098 0.000 1.153 32 P CA 1.222 64.287 63.100 -0.059 0.000 0.853 32 P CB -0.113 31.558 31.700 -0.048 0.000 0.788 33 L N -0.956 120.203 121.223 -0.108 0.000 2.072 33 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 33 L C 2.144 178.892 176.870 -0.203 0.000 1.079 33 L CA 1.583 56.333 54.840 -0.150 0.000 0.752 33 L CB -1.634 40.354 42.059 -0.118 0.000 0.906 33 L HN -0.164 nan 8.230 nan 0.000 0.436 34 L N -0.125 120.981 121.223 -0.196 0.000 2.081 34 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 34 L C 2.468 179.105 176.870 -0.388 0.000 1.080 34 L CA 1.893 56.539 54.840 -0.323 0.000 0.754 34 L CB -0.674 41.230 42.059 -0.258 0.000 0.893 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 K N -0.694 119.587 120.400 -0.199 0.000 2.097 35 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 35 K C 2.083 178.632 176.600 -0.085 0.000 1.049 35 K CA 1.754 57.989 56.287 -0.087 0.000 0.933 35 K CB -0.258 32.226 32.500 -0.026 0.000 0.717 35 K HN 0.364 nan 8.250 nan 0.000 0.442 36 I N 1.115 121.576 120.570 -0.182 0.000 2.226 36 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 36 I C 2.109 178.092 176.117 -0.223 0.000 1.100 36 I CA 1.214 62.330 61.300 -0.306 0.000 1.374 36 I CB -0.221 37.446 38.000 -0.554 0.000 1.057 36 I HN 0.118 nan 8.210 nan 0.000 0.413 37 L N -0.446 120.616 121.223 -0.268 0.000 2.056 37 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 37 L C 2.543 179.290 176.870 -0.205 0.000 1.078 37 L CA 1.612 56.270 54.840 -0.303 0.000 0.749 37 L CB -1.034 40.706 42.059 -0.532 0.000 0.901 37 L HN 0.317 nan 8.230 nan 0.000 0.433 38 H N -0.464 118.510 119.070 -0.161 0.000 2.387 38 H HA -0.136 4.420 4.556 0.000 0.000 0.299 38 H C 2.350 177.660 175.328 -0.030 0.000 1.090 38 H CA 0.707 56.700 56.048 -0.092 0.000 1.332 38 H CB 0.092 29.836 29.762 -0.030 0.000 1.386 38 H HN 0.401 nan 8.280 nan 0.000 0.516 39 A N 1.093 124.006 122.820 0.154 0.000 1.978 39 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 39 A C 2.459 180.145 177.584 0.170 0.000 1.170 39 A CA 1.368 53.507 52.037 0.169 0.000 0.636 39 A CB -0.715 18.439 19.000 0.256 0.000 0.810 39 A HN 0.476 nan 8.150 nan 0.000 0.448 40 A N -2.112 120.818 122.820 0.182 0.000 2.168 40 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 40 A C 1.824 179.512 177.584 0.175 0.000 1.152 40 A CA 1.439 53.603 52.037 0.212 0.000 0.716 40 A CB -0.741 18.421 19.000 0.270 0.000 0.794 40 A HN 1.877 nan 8.150 nan 0.000 0.465 41 G N -2.537 106.297 108.800 0.057 0.000 2.184 41 G HA2 0.175 4.135 3.960 -0.000 0.000 0.206 41 G HA3 0.175 4.135 3.960 -0.000 0.000 0.206 41 G C 0.379 175.227 174.900 -0.087 0.000 0.995 41 G CA 0.089 45.226 45.100 0.062 0.000 0.651 41 G HN 1.510 nan 8.290 nan 0.000 0.511 42 A N 0.366 122.901 122.820 -0.474 0.000 2.498 42 A HA 0.558 4.878 4.320 -0.000 0.000 0.239 42 A C 0.463 178.082 177.584 0.057 0.000 1.068 42 A CA 0.549 52.220 52.037 -0.609 0.000 0.766 42 A CB 0.281 18.713 19.000 -0.947 0.000 1.003 42 A HN 0.373 nan 8.150 nan 0.000 0.497 43 Q N 1.010 120.936 119.800 0.211 0.000 2.333 43 Q HA 0.587 4.926 4.340 -0.000 0.000 0.265 43 Q C 0.316 176.432 176.000 0.194 0.000 0.989 43 Q CA 0.503 56.403 55.803 0.160 0.000 0.842 43 Q CB 1.413 30.209 28.738 0.097 0.000 1.262 43 Q HN 1.782 nan 8.270 nan 0.000 0.451 44 G N 2.164 111.061 108.800 0.161 0.000 2.422 44 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.607 44 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.607 44 G C -0.204 174.760 174.900 0.106 0.000 1.270 44 G CA -0.518 44.585 45.100 0.006 0.000 0.992 44 G HN 0.443 nan 8.290 nan 0.000 0.499 45 E N -0.604 119.521 120.200 -0.126 0.000 2.514 45 E HA 0.158 4.508 4.350 -0.000 0.000 0.215 45 E C 1.147 177.671 176.600 -0.127 0.000 0.946 45 E CA 1.029 57.428 56.400 -0.001 0.000 1.038 45 E CB 0.590 30.298 29.700 0.013 0.000 1.069 45 E HN 0.732 nan 8.360 nan 0.000 0.503 46 M N -0.783 118.501 119.600 -0.527 0.000 2.446 46 M HA 0.670 5.150 4.480 -0.000 0.000 0.294 46 M C -1.209 174.603 176.300 -0.813 0.000 1.158 46 M CA -0.755 54.305 55.300 -0.401 0.000 0.899 46 M CB 2.022 34.507 32.600 -0.191 0.000 1.687 46 M HN -0.299 nan 8.290 nan 0.000 0.455 47 F N -0.988 118.986 119.950 0.041 0.000 2.664 47 F HA 0.713 5.240 4.527 -0.000 0.000 0.317 47 F C 0.390 176.222 175.800 0.053 0.000 1.108 47 F CA -0.643 57.396 58.000 0.065 0.000 0.957 47 F CB 1.852 40.909 39.000 0.095 0.000 1.365 47 F HN 0.786 nan 8.300 nan 0.000 0.475 48 T N -1.850 112.859 114.554 0.259 0.000 2.874 48 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 48 T C 0.870 175.667 174.700 0.162 0.000 0.994 48 T CA -0.656 61.539 62.100 0.158 0.000 1.015 48 T CB 1.215 70.150 68.868 0.111 0.000 1.028 48 T HN 0.354 nan 8.240 nan 0.000 0.523 49 V N 1.526 121.504 119.914 0.106 0.000 2.407 49 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 49 V C 2.763 178.912 176.094 0.092 0.000 1.055 49 V CA 1.710 64.063 62.300 0.090 0.000 1.049 49 V CB -0.925 30.935 31.823 0.062 0.000 0.662 49 V HN 0.882 nan 8.190 nan 0.000 0.455 50 K N -0.113 120.338 120.400 0.085 0.000 2.097 50 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 50 K C 2.194 178.850 176.600 0.092 0.000 1.050 50 K CA 1.503 57.835 56.287 0.076 0.000 0.938 50 K CB -0.174 32.357 32.500 0.052 0.000 0.718 50 K HN 0.558 nan 8.250 nan 0.000 0.442 51 E N 0.477 120.752 120.200 0.125 0.000 2.077 51 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 51 E C 2.033 178.756 176.600 0.205 0.000 0.989 51 E CA 1.192 57.698 56.400 0.176 0.000 0.800 51 E CB -0.013 29.886 29.700 0.332 0.000 0.746 51 E HN 0.029 nan 8.360 nan 0.000 0.452 52 V N 1.205 121.204 119.914 0.141 0.000 2.287 52 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 52 V C 2.298 178.434 176.094 0.071 0.000 1.053 52 V CA 1.513 63.844 62.300 0.053 0.000 1.027 52 V CB -0.347 31.490 31.823 0.022 0.000 0.646 52 V HN 0.346 nan 8.190 nan 0.000 0.447 53 M N -0.631 119.015 119.600 0.076 0.000 2.175 53 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 53 M C 2.213 178.539 176.300 0.043 0.000 1.063 53 M CA 1.992 57.328 55.300 0.060 0.000 1.119 53 M CB -1.602 31.038 32.600 0.066 0.000 1.377 53 M HN 0.591 nan 8.290 nan 0.000 0.415 54 H N 0.010 119.051 119.070 -0.048 0.000 2.319 54 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 54 H C 1.723 176.963 175.328 -0.145 0.000 1.097 54 H CA 2.397 58.362 56.048 -0.138 0.000 1.285 54 H CB -0.284 29.320 29.762 -0.263 0.000 1.368 54 H HN 0.291 nan 8.280 nan 0.000 0.495 55 Y N -0.625 119.647 120.300 -0.046 0.000 2.293 55 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 55 Y C 2.468 178.323 175.900 -0.075 0.000 1.137 55 Y CA 0.956 59.001 58.100 -0.091 0.000 1.202 55 Y CB -0.536 37.894 38.460 -0.050 0.000 0.990 55 Y HN 0.277 nan 8.280 nan 0.000 0.537 56 L N 0.020 121.287 121.223 0.073 0.000 2.012 56 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 56 L C 2.446 179.363 176.870 0.079 0.000 1.073 56 L CA 2.261 57.137 54.840 0.059 0.000 0.748 56 L CB -1.241 40.834 42.059 0.028 0.000 0.891 56 L HN 0.210 nan 8.230 nan 0.000 0.431 57 G N -1.587 107.204 108.800 -0.014 0.000 2.440 57 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 57 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 57 G C 1.442 176.311 174.900 -0.052 0.000 1.154 57 G CA 0.576 45.649 45.100 -0.045 0.000 0.767 57 G HN 0.436 nan 8.290 nan 0.000 0.552 58 Q N -0.536 119.190 119.800 -0.123 0.000 2.096 58 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 58 Q C 2.175 178.215 176.000 0.067 0.000 0.982 58 Q CA 1.326 57.091 55.803 -0.064 0.000 0.850 58 Q CB -0.500 28.182 28.738 -0.093 0.000 0.901 58 Q HN 0.691 nan 8.270 nan 0.000 0.422 59 Y N 0.999 121.303 120.300 0.007 0.000 2.114 59 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 59 Y C 2.170 178.103 175.900 0.055 0.000 1.143 59 Y CA 1.548 59.671 58.100 0.038 0.000 1.135 59 Y CB -0.312 38.171 38.460 0.038 0.000 0.980 59 Y HN 0.005 nan 8.280 nan 0.000 0.499 60 I N -0.187 120.526 120.570 0.238 0.000 2.208 60 I HA -0.382 3.788 4.170 -0.000 0.000 0.245 60 I C 2.683 178.902 176.117 0.171 0.000 1.097 60 I CA 1.931 63.343 61.300 0.188 0.000 1.363 60 I CB -0.380 37.730 38.000 0.184 0.000 1.051 60 I HN 0.404 nan 8.210 nan 0.000 0.413 61 M N 0.452 120.115 119.600 0.105 0.000 2.064 61 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 61 M C 2.333 178.726 176.300 0.154 0.000 1.073 61 M CA 1.939 57.317 55.300 0.129 0.000 1.124 61 M CB -0.024 32.565 32.600 -0.018 0.000 1.326 61 M HN 0.010 nan 8.290 nan 0.000 0.410 62 V N 0.788 120.723 119.914 0.036 0.000 2.407 62 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 62 V C 2.008 178.072 176.094 -0.050 0.000 1.055 62 V CA 1.786 64.085 62.300 -0.002 0.000 1.049 62 V CB -0.850 30.958 31.823 -0.025 0.000 0.662 62 V HN 0.474 nan 8.190 nan 0.000 0.455 63 K N -0.391 119.931 120.400 -0.130 0.000 2.525 63 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 63 K C 0.293 176.830 176.600 -0.106 0.000 1.029 63 K CA 0.040 56.223 56.287 -0.173 0.000 1.029 63 K CB -0.040 32.246 32.500 -0.357 0.000 0.814 63 K HN 0.537 nan 8.250 nan 0.000 0.503 64 Q N 0.125 119.899 119.800 -0.043 0.000 2.451 64 Q HA -0.195 4.145 4.340 -0.000 0.000 0.305 64 Q C 0.331 176.184 176.000 -0.246 0.000 1.345 64 Q CA 0.159 55.839 55.803 -0.206 0.000 0.854 64 Q CB -1.927 26.658 28.738 -0.255 0.000 1.162 64 Q HN 0.405 nan 8.270 nan 0.000 0.440 65 L N -0.432 120.771 121.223 -0.033 0.000 2.554 65 L HA 0.041 4.381 4.340 -0.000 0.000 0.226 65 L C 1.027 177.949 176.870 0.087 0.000 1.137 65 L CA 0.202 55.062 54.840 0.034 0.000 0.863 65 L CB -0.210 41.921 42.059 0.120 0.000 0.985 65 L HN 0.384 nan 8.230 nan 0.000 0.451 66 Y N -2.368 117.953 120.300 0.034 0.000 2.392 66 Y HA 0.427 4.977 4.550 -0.000 0.000 0.323 66 Y C 0.088 176.012 175.900 0.039 0.000 1.291 66 Y CA -1.666 56.454 58.100 0.034 0.000 1.345 66 Y CB 0.271 38.719 38.460 -0.019 0.000 1.320 66 Y HN -0.182 nan 8.280 nan 0.000 0.518 67 D N 1.608 122.116 120.400 0.179 0.000 2.339 67 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 67 D C 0.578 176.940 176.300 0.103 0.000 1.183 67 D CA 0.010 54.026 54.000 0.026 0.000 0.859 67 D CB 1.555 42.406 40.800 0.086 0.000 1.067 67 D HN 0.889 nan 8.370 nan 0.000 0.484 68 Q N 2.267 122.054 119.800 -0.021 0.000 2.234 68 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 68 Q C 1.144 177.193 176.000 0.082 0.000 0.980 68 Q CA 1.438 57.304 55.803 0.106 0.000 0.869 68 Q CB 0.353 29.093 28.738 0.003 0.000 0.912 68 Q HN 0.486 nan 8.270 nan 0.000 0.436 69 Q N -0.298 119.514 119.800 0.021 0.000 2.402 69 Q HA 0.086 4.426 4.340 -0.000 0.000 0.206 69 Q C -0.172 175.831 176.000 0.006 0.000 0.919 69 Q CA 0.617 56.426 55.803 0.009 0.000 0.923 69 Q CB 0.891 29.620 28.738 -0.015 0.000 1.048 69 Q HN 0.374 nan 8.270 nan 0.000 0.515 70 E N 0.693 120.889 120.200 -0.005 0.000 3.074 70 E HA 0.149 4.499 4.350 -0.000 0.000 0.287 70 E C -0.167 176.345 176.600 -0.147 0.000 1.194 70 E CA -0.011 56.332 56.400 -0.094 0.000 0.836 70 E CB 0.805 30.420 29.700 -0.142 0.000 1.468 70 E HN 0.142 nan 8.360 nan 0.000 0.383 71 Q N -0.236 119.540 119.800 -0.040 0.000 2.369 71 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 71 Q C 1.358 177.332 176.000 -0.043 0.000 0.963 71 Q CA 1.185 57.004 55.803 0.026 0.000 0.894 71 Q CB -0.243 28.474 28.738 -0.034 0.000 0.965 71 Q HN 0.595 nan 8.270 nan 0.000 0.475 72 H N -2.012 117.042 119.070 -0.028 0.000 2.551 72 H HA 0.166 4.722 4.556 0.000 0.000 0.266 72 H C 0.220 175.460 175.328 -0.146 0.000 0.977 72 H CA -0.033 55.964 56.048 -0.085 0.000 1.163 72 H CB 0.157 29.873 29.762 -0.075 0.000 1.381 72 H HN -0.023 nan 8.280 nan 0.000 0.581 73 M N 2.200 121.555 119.600 -0.409 0.000 2.108 73 M HA 0.248 4.728 4.480 -0.000 0.000 0.354 73 M C -0.884 175.254 176.300 -0.271 0.000 1.229 73 M CA -0.625 54.459 55.300 -0.361 0.000 1.081 73 M CB 1.682 34.125 32.600 -0.262 0.000 1.606 73 M HN 0.025 nan 8.290 nan 0.000 0.467 74 V N 5.430 125.009 119.914 -0.558 0.000 2.398 74 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 74 V C -1.003 174.860 176.094 -0.387 0.000 1.026 74 V CA -0.602 61.472 62.300 -0.376 0.000 0.868 74 V CB 1.131 32.653 31.823 -0.502 0.000 0.982 74 V HN 0.594 nan 8.190 nan 0.000 0.443 75 Y N 3.504 123.784 120.300 -0.034 0.000 2.587 75 Y HA 0.345 4.895 4.550 0.000 0.000 0.328 75 Y C 1.024 176.961 175.900 0.061 0.000 0.980 75 Y CA -0.929 57.181 58.100 0.017 0.000 1.272 75 Y CB 1.006 39.453 38.460 -0.022 0.000 1.094 75 Y HN 0.811 nan 8.280 nan 0.000 0.503 76 C N -1.741 117.677 119.300 0.196 0.000 3.000 76 C HA 0.429 4.889 4.460 -0.000 0.000 0.286 76 C C 2.159 177.234 174.990 0.142 0.000 1.343 76 C CA -0.073 59.057 59.018 0.187 0.000 1.742 76 C CB -0.808 27.073 27.740 0.235 0.000 2.200 76 C HN 0.960 nan 8.230 nan 0.000 0.621 77 G N 2.552 111.432 108.800 0.134 0.000 2.719 77 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 77 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 77 G C 1.570 176.515 174.900 0.076 0.000 1.234 77 G CA 1.408 46.566 45.100 0.098 0.000 0.788 77 G HN 0.760 nan 8.290 nan 0.000 0.619 78 G N -0.505 108.338 108.800 0.071 0.000 3.088 78 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 78 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 78 G C 0.019 174.956 174.900 0.062 0.000 1.173 78 G CA 0.398 45.530 45.100 0.054 0.000 0.779 78 G HN 0.506 nan 8.290 nan 0.000 0.540 79 D N -0.704 119.748 120.400 0.086 0.000 2.253 79 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 79 D C 1.735 178.096 176.300 0.103 0.000 1.049 79 D CA -0.654 53.413 54.000 0.112 0.000 0.929 79 D CB 1.245 42.146 40.800 0.167 0.000 1.176 79 D HN -0.118 nan 8.370 nan 0.000 0.437 80 L N 2.131 123.419 121.223 0.109 0.000 2.189 80 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 80 L C 2.058 178.950 176.870 0.037 0.000 1.097 80 L CA 0.380 55.260 54.840 0.066 0.000 0.764 80 L CB -0.418 41.678 42.059 0.062 0.000 0.900 80 L HN 0.553 nan 8.230 nan 0.000 0.436 81 L N 0.331 121.600 121.223 0.077 0.000 2.083 81 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 81 L C 2.378 179.270 176.870 0.036 0.000 1.083 81 L CA 2.044 56.903 54.840 0.031 0.000 0.752 81 L CB -1.156 40.982 42.059 0.132 0.000 0.899 81 L HN 0.131 nan 8.230 nan 0.000 0.433 82 G N -1.211 107.631 108.800 0.070 0.000 2.450 82 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 82 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 82 G C 1.430 176.333 174.900 0.005 0.000 1.130 82 G CA 0.776 45.904 45.100 0.047 0.000 0.760 82 G HN 0.546 nan 8.290 nan 0.000 0.557 83 E N -0.135 120.068 120.200 0.005 0.000 2.106 83 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 83 E C 2.525 179.107 176.600 -0.030 0.000 0.984 83 E CA 0.270 56.664 56.400 -0.009 0.000 0.806 83 E CB -0.135 29.563 29.700 -0.003 0.000 0.750 83 E HN 0.360 nan 8.360 nan 0.000 0.458 84 L N 0.392 121.590 121.223 -0.042 0.000 2.056 84 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 84 L C 2.206 179.028 176.870 -0.080 0.000 1.078 84 L CA 0.624 55.428 54.840 -0.061 0.000 0.749 84 L CB -0.156 41.857 42.059 -0.075 0.000 0.901 84 L HN 0.195 nan 8.230 nan 0.000 0.433 85 L N -0.069 121.093 121.223 -0.101 0.000 2.376 85 L HA 0.049 4.388 4.340 -0.000 0.000 0.219 85 L C 1.699 178.486 176.870 -0.138 0.000 1.133 85 L CA 1.282 56.020 54.840 -0.170 0.000 0.816 85 L CB -1.372 40.518 42.059 -0.282 0.000 0.933 85 L HN 0.418 nan 8.230 nan 0.000 0.449 86 G N 0.107 108.857 108.800 -0.084 0.000 2.225 86 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 86 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 86 G C 0.674 175.538 174.900 -0.061 0.000 1.024 86 G CA 0.647 45.712 45.100 -0.059 0.000 0.784 86 G HN 0.394 nan 8.290 nan 0.000 0.507 87 R N -1.997 118.460 120.500 -0.071 0.000 2.905 87 R HA 0.601 4.941 4.340 -0.000 0.000 0.260 87 R C 0.851 177.160 176.300 0.015 0.000 1.086 87 R CA -0.687 55.385 56.100 -0.047 0.000 0.978 87 R CB 0.828 31.062 30.300 -0.111 0.000 1.215 87 R HN 0.216 nan 8.270 nan 0.000 0.480 88 Q N -0.350 119.478 119.800 0.047 0.000 2.391 88 Q HA 0.156 4.496 4.340 -0.000 0.000 0.243 88 Q C 0.051 176.107 176.000 0.094 0.000 0.874 88 Q CA 0.200 56.050 55.803 0.078 0.000 0.950 88 Q CB 1.247 30.026 28.738 0.069 0.000 1.103 88 Q HN 0.613 nan 8.270 nan 0.000 0.544 89 S N -0.541 115.208 115.700 0.082 0.000 2.643 89 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 89 S C -1.258 173.476 174.600 0.224 0.000 1.166 89 S CA -0.860 57.323 58.200 -0.029 0.000 0.815 89 S CB 1.600 64.544 63.200 -0.426 0.000 1.139 89 S HN 0.338 nan 8.310 nan 0.000 0.472 90 F N -2.198 117.594 119.950 -0.262 0.000 2.940 90 F HA 0.629 5.156 4.527 -0.000 0.000 0.334 90 F C -1.143 174.589 175.800 -0.113 0.000 1.129 90 F CA -0.624 57.288 58.000 -0.146 0.000 0.893 90 F CB 0.519 39.463 39.000 -0.094 0.000 1.363 90 F HN 0.822 nan 8.300 nan 0.000 0.452 91 S N 0.854 116.491 115.700 -0.104 0.000 2.508 91 S HA 0.521 4.991 4.470 -0.000 0.000 0.284 91 S C 0.304 174.883 174.600 -0.036 0.000 1.192 91 S CA -0.301 57.845 58.200 -0.091 0.000 1.070 91 S CB 1.621 64.901 63.200 0.134 0.000 1.004 91 S HN 0.821 nan 8.310 nan 0.000 0.493 92 V N 6.120 125.973 119.914 -0.102 0.000 3.241 92 V HA -0.053 4.066 4.120 -0.000 0.000 0.269 92 V C 2.131 178.225 176.094 -0.000 0.000 1.151 92 V CA 1.393 63.693 62.300 0.001 0.000 1.158 92 V CB -0.666 31.141 31.823 -0.028 0.000 0.764 92 V HN 0.822 nan 8.190 nan 0.000 0.508 93 K N 1.020 121.401 120.400 -0.031 0.000 2.211 93 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 93 K C 0.427 176.991 176.600 -0.061 0.000 1.050 93 K CA 1.111 57.347 56.287 -0.086 0.000 0.945 93 K CB -0.147 32.241 32.500 -0.186 0.000 0.732 93 K HN 0.744 nan 8.250 nan 0.000 0.451 94 D N -0.333 120.049 120.400 -0.029 0.000 2.373 94 D HA 0.118 4.758 4.640 -0.000 0.000 0.227 94 D C -2.301 173.933 176.300 -0.109 0.000 1.091 94 D CA -2.242 51.727 54.000 -0.052 0.000 0.840 94 D CB 1.693 42.484 40.800 -0.016 0.000 1.060 94 D HN -0.260 nan 8.370 nan 0.000 0.502 95 P HA -0.150 nan 4.420 nan 0.000 0.218 95 P C 1.130 178.025 177.300 -0.673 0.000 1.149 95 P CA 0.760 63.495 63.100 -0.608 0.000 0.817 95 P CB 0.202 31.277 31.700 -1.042 0.000 0.785 96 S N 0.728 116.197 115.700 -0.385 0.000 2.412 96 S HA -0.185 4.285 4.470 -0.000 0.000 0.246 96 S C -0.428 174.094 174.600 -0.130 0.000 1.073 96 S CA 2.501 60.597 58.200 -0.174 0.000 1.186 96 S CB -2.362 60.800 63.200 -0.064 0.000 1.084 96 S HN 0.346 nan 8.310 nan 0.000 0.434 97 P HA -0.001 nan 4.420 nan 0.000 0.218 97 P C 1.259 178.441 177.300 -0.196 0.000 1.149 97 P CA 0.681 63.658 63.100 -0.205 0.000 0.817 97 P CB -0.102 31.382 31.700 -0.360 0.000 0.785 98 L N -1.728 119.392 121.223 -0.172 0.000 2.005 98 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 98 L C 2.535 179.436 176.870 0.052 0.000 1.072 98 L CA 1.818 56.610 54.840 -0.080 0.000 0.744 98 L CB -2.167 39.853 42.059 -0.065 0.000 0.895 98 L HN 0.094 nan 8.230 nan 0.000 0.433 99 Y N 0.172 120.456 120.300 -0.026 0.000 2.114 99 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 99 Y C 2.745 178.625 175.900 -0.033 0.000 1.165 99 Y CA 0.807 58.894 58.100 -0.021 0.000 1.148 99 Y CB -0.160 38.292 38.460 -0.014 0.000 0.972 99 Y HN 0.313 nan 8.280 nan 0.000 0.504 100 D N 0.320 120.792 120.400 0.119 0.000 2.092 100 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 100 D C 2.210 178.515 176.300 0.008 0.000 0.994 100 D CA 1.310 55.333 54.000 0.037 0.000 0.828 100 D CB -0.156 40.636 40.800 -0.013 0.000 0.963 100 D HN 0.232 nan 8.370 nan 0.000 0.450 101 M N 0.780 120.370 119.600 -0.018 0.000 2.108 101 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 101 M C 2.324 178.620 176.300 -0.007 0.000 1.066 101 M CA 1.069 56.349 55.300 -0.033 0.000 1.107 101 M CB -0.665 31.896 32.600 -0.065 0.000 1.356 101 M HN 0.045 nan 8.290 nan 0.000 0.406 102 L N -0.521 120.717 121.223 0.025 0.000 2.012 102 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 102 L C 2.763 179.643 176.870 0.016 0.000 1.073 102 L CA 1.652 56.511 54.840 0.031 0.000 0.748 102 L CB -0.867 41.235 42.059 0.071 0.000 0.891 102 L HN 0.378 nan 8.230 nan 0.000 0.431 103 R N 0.873 121.384 120.500 0.018 0.000 2.091 103 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 103 R C 2.073 178.372 176.300 -0.003 0.000 1.136 103 R CA 1.644 57.745 56.100 0.002 0.000 0.959 103 R CB 0.016 30.318 30.300 0.003 0.000 0.856 103 R HN 0.304 nan 8.270 nan 0.000 0.437 104 K N -0.711 119.685 120.400 -0.006 0.000 2.400 104 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 104 K C 0.961 177.552 176.600 -0.013 0.000 1.033 104 K CA 0.572 56.852 56.287 -0.011 0.000 1.021 104 K CB 0.331 32.821 32.500 -0.016 0.000 0.808 104 K HN 0.261 nan 8.250 nan 0.000 0.505 105 N N -0.021 118.671 118.700 -0.013 0.000 2.166 105 N HA 0.122 4.862 4.740 -0.000 0.000 0.213 105 N C -0.502 175.003 175.510 -0.007 0.000 1.222 105 N CA 0.081 53.120 53.050 -0.017 0.000 0.900 105 N CB 1.131 39.598 38.487 -0.032 0.000 1.055 105 N HN 0.023 nan 8.380 nan 0.000 0.515 106 L N 1.874 123.098 121.223 0.002 0.000 2.296 106 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 106 L C -0.413 176.465 176.870 0.013 0.000 1.023 106 L CA -0.675 54.174 54.840 0.015 0.000 0.812 106 L CB 2.243 44.316 42.059 0.023 0.000 1.223 106 L HN -0.309 nan 8.230 nan 0.000 0.421 107 V N 2.057 121.982 119.914 0.019 0.000 2.347 107 V HA 0.216 4.336 4.120 -0.000 0.000 0.280 107 V C 0.402 176.507 176.094 0.017 0.000 1.021 107 V CA -0.526 61.782 62.300 0.013 0.000 0.847 107 V CB 1.449 33.278 31.823 0.011 0.000 0.990 107 V HN 0.746 nan 8.190 nan 0.000 0.444 108 T N 7.088 121.649 114.554 0.011 0.000 2.916 108 T HA 0.383 4.733 4.350 -0.000 0.000 0.303 108 T C -0.019 174.686 174.700 0.008 0.000 1.025 108 T CA 0.132 62.239 62.100 0.011 0.000 1.142 108 T CB 0.169 69.039 68.868 0.005 0.000 0.947 108 T HN 0.352 nan 8.240 nan 0.000 0.544 109 L N 2.852 124.079 121.223 0.008 0.000 2.295 109 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 109 L C 0.342 177.212 176.870 0.000 0.000 1.035 109 L CA -0.578 54.264 54.840 0.003 0.000 0.806 109 L CB 1.095 43.154 42.059 0.000 0.000 1.214 109 L HN 0.854 nan 8.230 nan 0.000 0.426 110 A N 0.000 122.819 122.820 -0.002 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 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 -0.000 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486