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 2cv5_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK RISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 0.000 25 N C 0.000 175.518 175.510 0.014 0.000 0.000 25 N CA 0.000 53.056 53.050 0.011 0.000 0.000 25 N CB 0.000 38.494 38.487 0.012 0.000 0.000 26 I N 3.057 123.637 120.570 0.017 0.000 2.530 26 I HA -0.139 4.031 4.170 -0.000 0.000 0.257 26 I C 1.786 177.914 176.117 0.019 0.000 1.179 26 I CA 1.719 63.032 61.300 0.021 0.000 1.440 26 I CB -0.010 38.005 38.000 0.025 0.000 1.087 26 I HN 0.137 nan 8.210 nan 0.000 0.440 27 Q N 0.055 119.863 119.800 0.014 0.000 2.435 27 Q HA 0.060 4.400 4.340 -0.000 0.000 0.207 27 Q C 2.193 178.195 176.000 0.002 0.000 0.956 27 Q CA 0.985 56.793 55.803 0.009 0.000 0.917 27 Q CB -0.549 28.192 28.738 0.005 0.000 0.997 27 Q HN 0.630 nan 8.270 nan 0.000 0.497 28 G N 0.915 109.718 108.800 0.005 0.000 2.448 28 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 28 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 28 G C 0.836 175.736 174.900 0.000 0.000 1.127 28 G CA 0.058 45.159 45.100 0.001 0.000 0.766 28 G HN 0.219 nan 8.290 nan 0.000 0.552 29 I N 3.444 124.017 120.570 0.006 0.000 2.357 29 I HA 0.115 4.285 4.170 -0.000 0.000 0.300 29 I C 1.271 177.388 176.117 0.000 0.000 1.159 29 I CA -0.560 60.745 61.300 0.008 0.000 1.339 29 I CB -1.191 36.821 38.000 0.020 0.000 1.458 29 I HN 0.026 nan 8.210 nan 0.000 0.577 30 T N 1.900 116.443 114.554 -0.018 0.000 2.748 30 T HA 0.105 4.455 4.350 -0.000 0.000 0.304 30 T C 1.288 175.938 174.700 -0.084 0.000 1.041 30 T CA -0.380 61.689 62.100 -0.052 0.000 1.033 30 T CB 1.620 70.455 68.868 -0.056 0.000 0.995 30 T HN 0.635 nan 8.240 nan 0.000 0.536 31 K N 1.031 121.313 120.400 -0.197 0.000 2.026 31 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 31 K C -0.562 175.894 176.600 -0.240 0.000 1.048 31 K CA 1.156 57.184 56.287 -0.431 0.000 0.929 31 K CB -1.109 30.988 32.500 -0.670 0.000 0.713 31 K HN 0.536 nan 8.250 nan 0.000 0.439 32 P HA -0.113 nan 4.420 nan 0.000 0.222 32 P C 0.796 178.083 177.300 -0.021 0.000 1.147 32 P CA 1.517 64.576 63.100 -0.069 0.000 0.790 32 P CB 0.073 31.739 31.700 -0.058 0.000 0.780 33 A N -0.031 122.776 122.820 -0.021 0.000 1.929 33 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 33 A C 2.279 179.881 177.584 0.030 0.000 1.176 33 A CA 0.910 52.949 52.037 0.003 0.000 0.628 33 A CB -1.322 17.677 19.000 -0.002 0.000 0.816 33 A HN 0.114 nan 8.150 nan 0.000 0.444 34 I N -0.762 119.847 120.570 0.065 0.000 2.353 34 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 34 I C 2.609 178.805 176.117 0.132 0.000 1.119 34 I CA 0.631 62.003 61.300 0.120 0.000 1.417 34 I CB -0.250 37.894 38.000 0.241 0.000 1.078 34 I HN 0.230 nan 8.210 nan 0.000 0.421 35 R N 0.851 121.446 120.500 0.158 0.000 2.083 35 R HA -0.145 4.194 4.340 -0.000 0.000 0.237 35 R C 2.361 178.700 176.300 0.063 0.000 1.137 35 R CA 1.342 57.524 56.100 0.137 0.000 0.951 35 R CB -0.683 29.682 30.300 0.108 0.000 0.851 35 R HN 0.403 nan 8.270 nan 0.000 0.434 36 R N 0.681 121.205 120.500 0.040 0.000 2.083 36 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 36 R C 2.526 178.835 176.300 0.014 0.000 1.137 36 R CA 1.354 57.466 56.100 0.021 0.000 0.951 36 R CB -0.524 29.783 30.300 0.012 0.000 0.851 36 R HN 0.202 nan 8.270 nan 0.000 0.434 37 L N -0.057 121.174 121.223 0.013 0.000 2.083 37 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 37 L C 2.631 179.499 176.870 -0.005 0.000 1.083 37 L CA 1.270 56.108 54.840 -0.002 0.000 0.752 37 L CB -0.508 41.545 42.059 -0.010 0.000 0.899 37 L HN 0.264 nan 8.230 nan 0.000 0.433 38 A N -0.572 122.252 122.820 0.007 0.000 1.968 38 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 38 A C 2.342 179.926 177.584 -0.001 0.000 1.169 38 A CA 0.858 52.894 52.037 -0.002 0.000 0.638 38 A CB -0.262 18.739 19.000 0.002 0.000 0.812 38 A HN 0.210 nan 8.150 nan 0.000 0.446 39 R N -0.275 120.230 120.500 0.007 0.000 2.073 39 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 39 R C 2.229 178.528 176.300 -0.001 0.000 1.134 39 R CA 1.624 57.727 56.100 0.005 0.000 0.952 39 R CB -0.766 29.540 30.300 0.010 0.000 0.850 39 R HN 0.641 nan 8.270 nan 0.000 0.433 40 R N 0.241 120.739 120.500 -0.003 0.000 2.152 40 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 40 R C 1.836 178.129 176.300 -0.011 0.000 1.117 40 R CA 1.419 57.515 56.100 -0.006 0.000 0.981 40 R CB -0.348 29.947 30.300 -0.008 0.000 0.870 40 R HN 0.294 nan 8.270 nan 0.000 0.451 41 G N -1.291 107.501 108.800 -0.013 0.000 2.920 41 G HA2 0.104 4.064 3.960 -0.000 0.000 0.208 41 G HA3 0.104 4.064 3.960 -0.000 0.000 0.208 41 G C 0.835 175.727 174.900 -0.014 0.000 1.159 41 G CA 0.379 45.468 45.100 -0.017 0.000 0.784 41 G HN 0.520 nan 8.290 nan 0.000 0.535 42 G N -1.169 107.625 108.800 -0.010 0.000 2.157 42 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 42 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 42 G C 0.272 175.167 174.900 -0.008 0.000 0.979 42 G CA 0.112 45.207 45.100 -0.008 0.000 0.650 42 G HN 0.724 nan 8.290 nan 0.000 0.529 43 V N 1.111 121.020 119.914 -0.009 0.000 2.508 43 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 43 V C 1.548 177.639 176.094 -0.004 0.000 1.041 43 V CA 1.057 63.351 62.300 -0.011 0.000 1.016 43 V CB 1.526 33.338 31.823 -0.017 0.000 0.984 43 V HN 0.413 nan 8.190 nan 0.000 0.478 44 K N 4.076 124.474 120.400 -0.005 0.000 2.242 44 K HA 0.185 4.505 4.320 -0.000 0.000 0.200 44 K C 0.967 177.568 176.600 0.003 0.000 1.050 44 K CA 0.223 56.510 56.287 0.000 0.000 0.981 44 K CB 0.418 32.917 32.500 -0.001 0.000 0.795 44 K HN 0.599 nan 8.250 nan 0.000 0.477 45 R N 0.727 121.224 120.500 -0.004 0.000 2.621 45 R HA 0.454 4.794 4.340 -0.000 0.000 0.292 45 R C -1.492 174.798 176.300 -0.017 0.000 0.969 45 R CA -0.477 55.622 56.100 -0.003 0.000 0.887 45 R CB 1.318 31.615 30.300 -0.005 0.000 1.180 45 R HN 0.029 nan 8.270 nan 0.000 0.450 46 I N 2.263 122.824 120.570 -0.015 0.000 2.466 46 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 46 I C -0.091 175.977 176.117 -0.081 0.000 1.026 46 I CA -0.842 60.419 61.300 -0.064 0.000 1.078 46 I CB 2.105 40.058 38.000 -0.078 0.000 1.249 46 I HN 0.551 nan 8.210 nan 0.000 0.429 47 S N 3.674 119.303 115.700 -0.117 0.000 2.562 47 S HA 0.184 4.654 4.470 -0.000 0.000 0.281 47 S C 1.440 175.946 174.600 -0.158 0.000 1.333 47 S CA 0.157 58.298 58.200 -0.098 0.000 1.052 47 S CB 1.245 64.393 63.200 -0.087 0.000 0.884 47 S HN 0.863 nan 8.310 nan 0.000 0.506 48 G N 3.616 112.392 108.800 -0.040 0.000 2.470 48 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 48 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 48 G C 1.102 175.998 174.900 -0.006 0.000 1.121 48 G CA 0.667 45.796 45.100 0.048 0.000 0.766 48 G HN 0.739 nan 8.290 nan 0.000 0.553 49 L N 0.438 121.622 121.223 -0.065 0.000 2.313 49 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 49 L C 2.511 179.312 176.870 -0.116 0.000 1.119 49 L CA -0.143 54.666 54.840 -0.052 0.000 0.809 49 L CB -0.250 41.785 42.059 -0.041 0.000 0.933 49 L HN 0.069 nan 8.230 nan 0.000 0.449 50 I N -0.368 120.041 120.570 -0.268 0.000 2.208 50 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 50 I C 2.574 178.505 176.117 -0.310 0.000 1.097 50 I CA 1.888 62.984 61.300 -0.340 0.000 1.363 50 I CB -1.043 36.670 38.000 -0.479 0.000 1.051 50 I HN 0.227 nan 8.210 nan 0.000 0.413 51 Y N 1.167 121.464 120.300 -0.005 0.000 2.128 51 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 51 Y C 2.653 178.552 175.900 -0.003 0.000 1.154 51 Y CA 1.057 59.154 58.100 -0.005 0.000 1.149 51 Y CB -0.803 37.654 38.460 -0.004 0.000 0.976 51 Y HN 0.179 nan 8.280 nan 0.000 0.505 52 E N 0.056 120.331 120.200 0.125 0.000 2.152 52 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 52 E C 2.104 178.725 176.600 0.035 0.000 0.983 52 E CA 0.989 57.433 56.400 0.074 0.000 0.818 52 E CB -0.094 29.642 29.700 0.060 0.000 0.758 52 E HN 0.488 nan 8.360 nan 0.000 0.467 53 E N 0.286 120.489 120.200 0.005 0.000 2.106 53 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 53 E C 1.819 178.417 176.600 -0.003 0.000 0.984 53 E CA 1.598 57.993 56.400 -0.008 0.000 0.806 53 E CB -0.115 29.564 29.700 -0.035 0.000 0.750 53 E HN 0.059 nan 8.360 nan 0.000 0.458 54 T N 0.354 114.906 114.554 -0.004 0.000 2.904 54 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 54 T C 1.718 176.432 174.700 0.023 0.000 1.059 54 T CA 1.047 63.149 62.100 0.003 0.000 1.137 54 T CB -0.127 68.745 68.868 0.007 0.000 0.879 54 T HN 0.174 nan 8.240 nan 0.000 0.467 55 R N 0.643 121.167 120.500 0.040 0.000 2.075 55 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 55 R C 2.902 179.225 176.300 0.038 0.000 1.126 55 R CA 1.251 57.376 56.100 0.042 0.000 0.963 55 R CB -0.773 29.556 30.300 0.048 0.000 0.858 55 R HN 0.419 nan 8.270 nan 0.000 0.435 56 G N 0.995 109.815 108.800 0.033 0.000 2.459 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 56 G C 1.526 176.449 174.900 0.040 0.000 1.183 56 G CA 0.868 45.987 45.100 0.032 0.000 0.776 56 G HN 0.107 nan 8.290 nan 0.000 0.552 57 V N 1.088 121.023 119.914 0.035 0.000 2.255 57 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 57 V C 2.719 178.859 176.094 0.077 0.000 1.051 57 V CA 1.882 64.210 62.300 0.045 0.000 1.018 57 V CB -0.682 31.154 31.823 0.021 0.000 0.641 57 V HN 0.411 nan 8.190 nan 0.000 0.445 58 L N -0.130 121.126 121.223 0.055 0.000 2.043 58 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 58 L C 2.654 179.610 176.870 0.143 0.000 1.075 58 L CA 2.335 57.221 54.840 0.077 0.000 0.752 58 L CB -0.391 41.687 42.059 0.032 0.000 0.891 58 L HN 0.327 nan 8.230 nan 0.000 0.432 59 K N -0.695 119.761 120.400 0.094 0.000 2.009 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 59 K C 1.897 178.548 176.600 0.086 0.000 1.049 59 K CA 2.154 58.489 56.287 0.081 0.000 0.929 59 K CB -0.172 32.359 32.500 0.052 0.000 0.714 59 K HN 0.275 nan 8.250 nan 0.000 0.440 60 V N 1.217 121.181 119.914 0.084 0.000 2.469 60 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 60 V C 1.997 178.138 176.094 0.078 0.000 1.064 60 V CA 1.873 64.212 62.300 0.065 0.000 1.066 60 V CB -0.583 31.276 31.823 0.060 0.000 0.667 60 V HN 0.340 nan 8.190 nan 0.000 0.461 61 F N 0.324 120.274 119.950 0.001 0.000 2.051 61 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 61 F C 2.116 177.916 175.800 0.000 0.000 1.122 61 F CA 1.835 59.835 58.000 0.000 0.000 1.201 61 F CB -0.297 38.702 39.000 -0.002 0.000 0.978 61 F HN 0.003 nan 8.300 nan 0.000 0.472 62 L N 0.122 121.446 121.223 0.167 0.000 2.079 62 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 62 L C 2.384 179.223 176.870 -0.052 0.000 1.081 62 L CA 1.716 56.587 54.840 0.051 0.000 0.752 62 L CB -0.747 41.381 42.059 0.116 0.000 0.896 62 L HN 0.295 nan 8.230 nan 0.000 0.433 63 E N -0.142 120.040 120.200 -0.030 0.000 2.031 63 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 63 E C 1.934 178.487 176.600 -0.080 0.000 0.994 63 E CA 1.175 57.552 56.400 -0.039 0.000 0.800 63 E CB -0.162 29.528 29.700 -0.016 0.000 0.752 63 E HN 0.481 nan 8.360 nan 0.000 0.447 64 N N 0.677 119.308 118.700 -0.116 0.000 2.094 64 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 64 N C 2.002 177.415 175.510 -0.162 0.000 1.023 64 N CA 1.160 54.129 53.050 -0.135 0.000 0.857 64 N CB -0.445 37.947 38.487 -0.159 0.000 1.013 64 N HN 0.029 nan 8.380 nan 0.000 0.426 65 V N 1.665 121.423 119.914 -0.260 0.000 2.283 65 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 65 V C 2.309 178.345 176.094 -0.096 0.000 1.039 65 V CA 1.028 63.197 62.300 -0.218 0.000 1.016 65 V CB -0.410 31.201 31.823 -0.353 0.000 0.650 65 V HN 0.197 nan 8.190 nan 0.000 0.449 66 I N -0.024 120.496 120.570 -0.083 0.000 2.335 66 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 66 I C 2.732 178.839 176.117 -0.016 0.000 1.129 66 I CA 1.550 62.832 61.300 -0.030 0.000 1.402 66 I CB -0.465 37.523 38.000 -0.020 0.000 1.069 66 I HN 0.272 nan 8.210 nan 0.000 0.424 67 R N 1.222 121.702 120.500 -0.033 0.000 2.080 67 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 67 R C 1.848 178.132 176.300 -0.027 0.000 1.137 67 R CA 2.259 58.341 56.100 -0.030 0.000 0.943 67 R CB -0.136 30.138 30.300 -0.042 0.000 0.846 67 R HN 0.276 nan 8.270 nan 0.000 0.431 68 D N 0.110 120.495 120.400 -0.025 0.000 2.144 68 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 68 D C 1.754 178.112 176.300 0.097 0.000 0.978 68 D CA 1.357 55.345 54.000 -0.021 0.000 0.833 68 D CB -0.323 40.489 40.800 0.020 0.000 0.961 68 D HN 0.395 nan 8.370 nan 0.000 0.470 69 A N 0.767 123.671 122.820 0.141 0.000 1.865 69 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 69 A C 2.524 180.211 177.584 0.170 0.000 1.191 69 A CA 1.489 53.649 52.037 0.205 0.000 0.623 69 A CB -0.893 18.161 19.000 0.089 0.000 0.826 69 A HN 0.147 nan 8.150 nan 0.000 0.444 70 V N -0.148 119.815 119.914 0.082 0.000 2.407 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 70 V C 2.707 178.835 176.094 0.056 0.000 1.055 70 V CA 2.427 64.763 62.300 0.061 0.000 1.049 70 V CB -1.274 30.566 31.823 0.028 0.000 0.662 70 V HN 0.627 nan 8.190 nan 0.000 0.455 71 T N -1.033 113.526 114.554 0.008 0.000 2.788 71 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 71 T C 1.749 176.431 174.700 -0.031 0.000 1.044 71 T CA 1.684 63.753 62.100 -0.053 0.000 1.139 71 T CB -0.341 68.430 68.868 -0.162 0.000 0.867 71 T HN 0.479 nan 8.240 nan 0.000 0.454 72 Y N 1.623 121.962 120.300 0.064 0.000 2.314 72 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 72 Y C 2.914 178.882 175.900 0.113 0.000 1.129 72 Y CA 0.742 58.897 58.100 0.092 0.000 1.201 72 Y CB -0.964 37.571 38.460 0.124 0.000 0.999 72 Y HN 0.174 nan 8.280 nan 0.000 0.541 73 T N -0.508 114.185 114.554 0.232 0.000 2.674 73 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 73 T C 1.796 176.568 174.700 0.119 0.000 1.039 73 T CA 1.675 63.867 62.100 0.153 0.000 1.150 73 T CB -0.289 68.640 68.868 0.102 0.000 0.864 73 T HN 0.401 nan 8.240 nan 0.000 0.427 74 E N 0.078 120.334 120.200 0.093 0.000 2.153 74 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 74 E C 2.140 178.778 176.600 0.062 0.000 0.988 74 E CA 0.805 57.240 56.400 0.058 0.000 0.811 74 E CB -0.106 29.615 29.700 0.035 0.000 0.746 74 E HN 0.574 nan 8.360 nan 0.000 0.466 75 H N -0.296 118.790 119.070 0.027 0.000 2.428 75 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 75 H C 1.408 176.761 175.328 0.042 0.000 1.062 75 H CA 1.401 57.463 56.048 0.023 0.000 1.350 75 H CB 0.183 29.954 29.762 0.015 0.000 1.403 75 H HN 0.243 nan 8.280 nan 0.000 0.533 76 A N 0.799 123.708 122.820 0.149 0.000 2.238 76 A HA 0.071 4.391 4.320 -0.000 0.000 0.208 76 A C 0.968 178.563 177.584 0.019 0.000 1.177 76 A CA 0.345 52.444 52.037 0.103 0.000 0.804 76 A CB -0.229 18.866 19.000 0.158 0.000 0.823 76 A HN 0.491 nan 8.150 nan 0.000 0.482 77 K N -0.893 119.500 120.400 -0.011 0.000 3.117 77 K HA -0.172 4.148 4.320 -0.000 0.000 0.269 77 K C -0.232 176.374 176.600 0.010 0.000 1.098 77 K CA 0.844 57.121 56.287 -0.017 0.000 0.785 77 K CB -1.252 31.225 32.500 -0.038 0.000 1.242 77 K HN 0.637 nan 8.250 nan 0.000 0.491 78 R N 0.143 120.661 120.500 0.030 0.000 2.828 78 R HA 0.351 4.691 4.340 -0.000 0.000 0.264 78 R C 0.824 177.143 176.300 0.031 0.000 1.022 78 R CA -0.947 55.173 56.100 0.034 0.000 1.021 78 R CB 0.891 31.220 30.300 0.048 0.000 1.163 78 R HN -0.082 nan 8.270 nan 0.000 0.494 79 K N 0.315 120.731 120.400 0.026 0.000 2.373 79 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 79 K C -0.238 176.378 176.600 0.025 0.000 1.054 79 K CA 0.438 56.739 56.287 0.023 0.000 1.065 79 K CB 1.270 33.779 32.500 0.016 0.000 0.886 79 K HN 0.488 nan 8.250 nan 0.000 0.546 80 T N 1.787 116.358 114.554 0.029 0.000 2.772 80 T HA 0.265 4.615 4.350 -0.000 0.000 0.288 80 T C -0.140 174.582 174.700 0.036 0.000 0.994 80 T CA -0.413 61.704 62.100 0.029 0.000 0.951 80 T CB 2.227 71.111 68.868 0.026 0.000 0.933 80 T HN -0.274 nan 8.240 nan 0.000 0.447 81 V N 5.521 125.455 119.914 0.033 0.000 2.439 81 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 81 V C 1.261 177.370 176.094 0.024 0.000 1.040 81 V CA -0.464 61.858 62.300 0.036 0.000 1.002 81 V CB -0.042 31.799 31.823 0.030 0.000 1.000 81 V HN 1.073 nan 8.190 nan 0.000 0.477 82 T N 2.605 117.174 114.554 0.024 0.000 2.847 82 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 82 T C 1.371 176.057 174.700 -0.024 0.000 0.984 82 T CA -0.059 62.045 62.100 0.007 0.000 0.988 82 T CB 1.692 70.565 68.868 0.008 0.000 1.040 82 T HN 0.617 nan 8.240 nan 0.000 0.528 83 A N 0.984 123.791 122.820 -0.022 0.000 1.902 83 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 83 A C 2.410 179.915 177.584 -0.130 0.000 1.181 83 A CA 1.344 53.358 52.037 -0.037 0.000 0.623 83 A CB -0.900 18.138 19.000 0.064 0.000 0.818 83 A HN 0.775 nan 8.150 nan 0.000 0.443 84 M N 0.243 119.732 119.600 -0.184 0.000 2.080 84 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 84 M C 1.565 177.541 176.300 -0.539 0.000 1.068 84 M CA 1.468 56.494 55.300 -0.457 0.000 1.109 84 M CB -1.682 30.672 32.600 -0.410 0.000 1.342 84 M HN 0.385 nan 8.290 nan 0.000 0.405 85 D N 0.186 120.462 120.400 -0.207 0.000 2.149 85 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 85 D C 2.231 178.485 176.300 -0.076 0.000 1.001 85 D CA 1.294 55.261 54.000 -0.055 0.000 0.849 85 D CB -0.262 40.586 40.800 0.079 0.000 0.939 85 D HN 0.198 nan 8.370 nan 0.000 0.449 86 V N 0.782 120.635 119.914 -0.102 0.000 2.307 86 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 86 V C 2.723 178.744 176.094 -0.122 0.000 1.045 86 V CA 0.929 63.177 62.300 -0.087 0.000 1.024 86 V CB -0.409 31.345 31.823 -0.114 0.000 0.651 86 V HN 0.045 nan 8.190 nan 0.000 0.449 87 V N -0.827 118.954 119.914 -0.220 0.000 2.332 87 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 87 V C 2.280 178.275 176.094 -0.164 0.000 1.055 87 V CA 2.106 64.279 62.300 -0.211 0.000 1.038 87 V CB -0.820 30.822 31.823 -0.301 0.000 0.651 87 V HN 0.531 nan 8.190 nan 0.000 0.450 88 Y N 0.501 120.684 120.300 -0.196 0.000 2.293 88 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 88 Y C 2.480 178.316 175.900 -0.106 0.000 1.137 88 Y CA 0.605 58.515 58.100 -0.316 0.000 1.202 88 Y CB -1.237 36.654 38.460 -0.949 0.000 0.990 88 Y HN 0.201 nan 8.280 nan 0.000 0.537 89 A N -0.123 122.774 122.820 0.129 0.000 1.930 89 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 89 A C 2.267 179.901 177.584 0.083 0.000 1.175 89 A CA 1.259 53.419 52.037 0.205 0.000 0.627 89 A CB -1.002 18.089 19.000 0.152 0.000 0.815 89 A HN 0.441 nan 8.150 nan 0.000 0.443 90 L N -0.802 120.442 121.223 0.034 0.000 2.093 90 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 90 L C 2.590 179.492 176.870 0.054 0.000 1.085 90 L CA 1.690 56.544 54.840 0.023 0.000 0.755 90 L CB -0.354 41.720 42.059 0.024 0.000 0.904 90 L HN 0.413 nan 8.230 nan 0.000 0.435 91 K N 0.245 120.692 120.400 0.080 0.000 2.026 91 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 91 K C 2.326 178.979 176.600 0.088 0.000 1.048 91 K CA 1.334 57.678 56.287 0.096 0.000 0.929 91 K CB 0.033 32.611 32.500 0.130 0.000 0.713 91 K HN 0.179 nan 8.250 nan 0.000 0.439 92 R N 0.066 120.631 120.500 0.110 0.000 2.096 92 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 92 R C 1.912 178.243 176.300 0.051 0.000 1.127 92 R CA 1.113 57.268 56.100 0.093 0.000 0.968 92 R CB -0.049 30.329 30.300 0.129 0.000 0.861 92 R HN 0.316 nan 8.270 nan 0.000 0.440 93 Q N -0.335 119.486 119.800 0.035 0.000 2.415 93 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 93 Q C 0.776 176.791 176.000 0.025 0.000 0.946 93 Q CA 0.719 56.525 55.803 0.005 0.000 0.951 93 Q CB 0.766 29.474 28.738 -0.050 0.000 1.026 93 Q HN 0.564 nan 8.270 nan 0.000 0.510 94 G N 2.203 111.026 108.800 0.038 0.000 2.198 94 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 94 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 94 G C 0.260 175.188 174.900 0.047 0.000 1.025 94 G CA 0.077 45.201 45.100 0.040 0.000 0.769 94 G HN 0.179 nan 8.290 nan 0.000 0.507 95 R N 0.540 121.074 120.500 0.056 0.000 2.903 95 R HA 0.214 4.554 4.340 -0.000 0.000 0.363 95 R C 0.511 176.845 176.300 0.058 0.000 1.161 95 R CA -0.122 56.022 56.100 0.073 0.000 1.109 95 R CB -0.421 29.961 30.300 0.137 0.000 1.399 95 R HN 0.286 nan 8.270 nan 0.000 0.587 96 T N 2.082 116.662 114.554 0.044 0.000 2.819 96 T HA -0.064 4.286 4.350 -0.000 0.000 0.282 96 T C 0.261 174.983 174.700 0.036 0.000 1.013 96 T CA 0.640 62.775 62.100 0.059 0.000 1.159 96 T CB 0.213 69.118 68.868 0.060 0.000 1.007 96 T HN 0.130 nan 8.240 nan 0.000 0.514 97 L N 4.734 126.025 121.223 0.113 0.000 2.346 97 L HA 0.624 4.963 4.340 -0.000 0.000 0.274 97 L C -1.487 175.605 176.870 0.369 0.000 1.007 97 L CA -0.791 54.138 54.840 0.149 0.000 0.818 97 L CB 1.156 43.276 42.059 0.101 0.000 1.284 97 L HN 0.452 nan 8.230 nan 0.000 0.424 98 Y N 3.133 123.499 120.300 0.110 0.000 2.409 98 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 98 Y C 1.083 177.062 175.900 0.131 0.000 1.033 98 Y CA -1.093 57.064 58.100 0.095 0.000 1.094 98 Y CB 2.075 40.568 38.460 0.054 0.000 1.210 98 Y HN 0.747 nan 8.280 nan 0.000 0.456 99 G N 1.337 110.242 108.800 0.174 0.000 2.184 99 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.206 99 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.206 99 G C -0.122 174.636 174.900 -0.236 0.000 0.995 99 G CA -0.311 44.772 45.100 -0.027 0.000 0.651 99 G HN 0.443 nan 8.290 nan 0.000 0.511 100 F N 0.898 120.842 119.950 -0.009 0.000 2.841 100 F HA 0.515 5.042 4.527 -0.000 0.000 0.358 100 F C 1.557 177.316 175.800 -0.068 0.000 1.261 100 F CA 0.336 58.316 58.000 -0.033 0.000 1.233 100 F CB 1.202 40.184 39.000 -0.029 0.000 1.008 100 F HN 0.739 nan 8.300 nan 0.000 0.507 101 G N -0.358 108.457 108.800 0.024 0.000 2.195 101 G HA2 0.123 4.083 3.960 -0.000 0.000 0.224 101 G HA3 0.123 4.083 3.960 -0.000 0.000 0.224 101 G C 0.367 175.237 174.900 -0.050 0.000 0.990 101 G CA -0.244 44.841 45.100 -0.025 0.000 0.639 101 G HN 1.018 nan 8.290 nan 0.000 0.514 102 G N 0.000 108.783 108.800 -0.028 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925