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 1loj_1_M DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS RGK 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.101 176.094 0.012 0.000 0.000 11 V CA 0.000 62.313 62.300 0.022 0.000 0.000 11 V CB 0.000 31.839 31.823 0.027 0.000 0.000 12 Q N 1.046 120.851 119.800 0.009 0.000 2.020 12 Q HA 0.168 4.508 4.340 0.000 0.000 0.198 12 Q C 1.120 177.121 176.000 0.001 0.000 0.974 12 Q CA 1.277 57.082 55.803 0.004 0.000 0.829 12 Q CB 0.088 28.828 28.738 0.003 0.000 0.894 12 Q HN 0.703 nan 8.270 nan 0.000 0.433 13 R N 0.834 121.337 120.500 0.004 0.000 2.679 13 R HA 0.007 4.347 4.340 0.000 0.000 0.268 13 R C -1.534 174.762 176.300 -0.007 0.000 1.044 13 R CA -1.266 54.834 56.100 0.001 0.000 1.105 13 R CB -0.938 29.366 30.300 0.007 0.000 0.989 13 R HN 0.048 nan 8.270 nan 0.000 0.447 14 P HA -0.200 nan 4.420 nan 0.000 0.216 14 P C 1.247 178.506 177.300 -0.067 0.000 1.167 14 P CA 1.104 64.181 63.100 -0.039 0.000 0.914 14 P CB 0.138 31.815 31.700 -0.038 0.000 0.793 15 L N -0.780 120.413 121.223 -0.051 0.000 2.191 15 L HA -0.139 4.201 4.340 0.000 0.000 0.212 15 L C 1.752 178.646 176.870 0.041 0.000 1.103 15 L CA 1.861 56.665 54.840 -0.059 0.000 0.769 15 L CB -1.572 40.507 42.059 0.032 0.000 0.908 15 L HN -0.012 nan 8.230 nan 0.000 0.438 16 D N -0.805 119.628 120.400 0.054 0.000 2.162 16 D HA -0.022 4.618 4.640 0.000 0.000 0.203 16 D C 2.225 178.562 176.300 0.063 0.000 0.967 16 D CA 1.248 55.301 54.000 0.088 0.000 0.840 16 D CB 0.094 40.927 40.800 0.055 0.000 0.972 16 D HN 0.258 nan 8.370 nan 0.000 0.482 17 A N 1.230 124.057 122.820 0.012 0.000 1.972 17 A HA -0.104 4.216 4.320 0.000 0.000 0.219 17 A C 2.230 179.803 177.584 -0.018 0.000 1.169 17 A CA 0.631 52.668 52.037 -0.001 0.000 0.635 17 A CB -0.782 18.208 19.000 -0.017 0.000 0.810 17 A HN 0.238 nan 8.150 nan 0.000 0.446 18 L N -0.437 120.729 121.223 -0.095 0.000 2.187 18 L HA -0.177 4.163 4.340 0.000 0.000 0.213 18 L C 2.462 179.327 176.870 -0.007 0.000 1.100 18 L CA 1.407 56.123 54.840 -0.206 0.000 0.765 18 L CB -0.690 40.971 42.059 -0.663 0.000 0.904 18 L HN 0.498 nan 8.230 nan 0.000 0.437 19 G N -0.313 108.597 108.800 0.183 0.000 2.462 19 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 19 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 19 G C 1.208 176.198 174.900 0.149 0.000 1.121 19 G CA 0.582 45.862 45.100 0.300 0.000 0.758 19 G HN 0.436 nan 8.290 nan 0.000 0.559 20 N N 0.855 119.606 118.700 0.085 0.000 2.453 20 N HA -0.040 4.700 4.740 0.000 0.000 0.183 20 N C 1.854 177.395 175.510 0.053 0.000 1.041 20 N CA 0.806 53.889 53.050 0.055 0.000 0.900 20 N CB 0.027 38.534 38.487 0.033 0.000 0.961 20 N HN 0.200 nan 8.380 nan 0.000 0.443 21 S N 0.288 116.025 115.700 0.061 0.000 2.575 21 S HA 0.222 4.692 4.470 0.000 0.000 0.215 21 S C 0.784 175.431 174.600 0.078 0.000 0.966 21 S CA -0.349 57.884 58.200 0.054 0.000 0.911 21 S CB 0.357 63.575 63.200 0.028 0.000 0.780 21 S HN 0.219 nan 8.310 nan 0.000 0.514 22 L N 2.733 124.023 121.223 0.112 0.000 2.559 22 L HA 0.006 4.346 4.340 0.000 0.000 0.282 22 L C 0.392 177.300 176.870 0.064 0.000 1.232 22 L CA -0.031 54.872 54.840 0.106 0.000 0.885 22 L CB -0.133 41.985 42.059 0.098 0.000 1.131 22 L HN 0.250 nan 8.230 nan 0.000 0.498 23 N N 0.451 119.185 118.700 0.055 0.000 2.782 23 N HA -0.172 4.568 4.740 0.000 0.000 0.251 23 N C -0.577 174.955 175.510 0.037 0.000 1.101 23 N CA 1.059 54.133 53.050 0.040 0.000 0.764 23 N CB -0.925 37.580 38.487 0.031 0.000 1.122 23 N HN 0.568 nan 8.380 nan 0.000 0.561 24 S N -0.250 115.475 115.700 0.042 0.000 2.600 24 S HA 0.664 5.134 4.470 0.000 0.000 0.300 24 S C -2.529 172.094 174.600 0.038 0.000 1.087 24 S CA -1.120 57.101 58.200 0.036 0.000 0.965 24 S CB 2.467 65.688 63.200 0.034 0.000 1.089 24 S HN -0.117 nan 8.310 nan 0.000 0.496 25 P HA 0.300 nan 4.420 nan 0.000 0.276 25 P C -1.059 176.266 177.300 0.042 0.000 1.235 25 P CA -0.313 62.810 63.100 0.038 0.000 0.772 25 P CB 0.592 32.312 31.700 0.033 0.000 0.871 26 V N 1.137 121.080 119.914 0.049 0.000 3.130 26 V HA 0.630 4.750 4.120 0.000 0.000 0.310 26 V C -0.718 175.415 176.094 0.065 0.000 1.158 26 V CA -1.078 61.254 62.300 0.053 0.000 1.029 26 V CB 2.263 34.113 31.823 0.045 0.000 1.057 26 V HN 0.237 nan 8.190 nan 0.000 0.436 27 I N 2.726 123.343 120.570 0.078 0.000 2.436 27 I HA 0.502 4.672 4.170 0.000 0.000 0.289 27 I C -1.130 175.022 176.117 0.059 0.000 1.010 27 I CA -0.580 60.771 61.300 0.085 0.000 1.098 27 I CB 1.925 39.992 38.000 0.112 0.000 1.266 27 I HN 0.416 nan 8.210 nan 0.000 0.434 28 I N 5.862 126.453 120.570 0.035 0.000 2.355 28 I HA 0.320 4.490 4.170 0.000 0.000 0.288 28 I C -0.034 176.009 176.117 -0.123 0.000 0.999 28 I CA -0.953 60.320 61.300 -0.044 0.000 1.163 28 I CB 1.230 39.210 38.000 -0.034 0.000 1.316 28 I HN 0.431 nan 8.210 nan 0.000 0.454 29 K N 7.237 127.393 120.400 -0.407 0.000 2.234 29 K HA 0.598 4.918 4.320 0.000 0.000 0.277 29 K C -0.983 175.452 176.600 -0.274 0.000 1.038 29 K CA -0.177 55.822 56.287 -0.480 0.000 0.888 29 K CB 0.667 32.444 32.500 -1.206 0.000 1.091 29 K HN 0.521 nan 8.250 nan 0.000 0.467 30 L N 2.902 124.064 121.223 -0.102 0.000 2.358 30 L HA 0.467 4.807 4.340 0.000 0.000 0.268 30 L C 0.248 177.098 176.870 -0.034 0.000 1.032 30 L CA -1.463 53.347 54.840 -0.049 0.000 0.805 30 L CB 1.037 43.112 42.059 0.026 0.000 1.253 30 L HN 0.499 nan 8.230 nan 0.000 0.452 31 K N 0.482 120.869 120.400 -0.021 0.000 2.489 31 K HA 0.257 4.577 4.320 0.000 0.000 0.278 31 K C 0.751 177.353 176.600 0.004 0.000 1.000 31 K CA 1.500 57.782 56.287 -0.007 0.000 1.012 31 K CB 0.224 32.721 32.500 -0.005 0.000 0.903 31 K HN 0.754 nan 8.250 nan 0.000 0.485 32 G N 2.459 111.263 108.800 0.006 0.000 2.527 32 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 32 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 32 G C 0.280 175.184 174.900 0.008 0.000 1.177 32 G CA 0.351 45.457 45.100 0.009 0.000 0.695 32 G HN 0.755 nan 8.290 nan 0.000 0.517 33 D N -0.556 119.847 120.400 0.004 0.000 3.824 33 D HA -0.098 4.542 4.640 0.000 0.000 0.141 33 D C 0.685 176.983 176.300 -0.004 0.000 0.583 33 D CA 0.574 54.572 54.000 -0.003 0.000 0.756 33 D CB -0.685 40.116 40.800 0.002 0.000 1.410 33 D HN 0.784 nan 8.370 nan 0.000 0.305 34 R N 1.621 122.133 120.500 0.020 0.000 2.734 34 R HA 0.407 4.747 4.340 0.000 0.000 0.266 34 R C 0.394 176.722 176.300 0.045 0.000 1.044 34 R CA 0.384 56.502 56.100 0.029 0.000 1.128 34 R CB 0.902 31.281 30.300 0.132 0.000 1.010 34 R HN 0.167 nan 8.270 nan 0.000 0.461 35 E N 1.469 121.650 120.200 -0.032 0.000 2.308 35 E HA 0.387 4.737 4.350 0.000 0.000 0.275 35 E C -1.602 174.954 176.600 -0.073 0.000 0.890 35 E CA -0.614 55.797 56.400 0.017 0.000 0.754 35 E CB 1.146 30.823 29.700 -0.038 0.000 1.207 35 E HN 0.332 nan 8.360 nan 0.000 0.426 36 F N 1.603 121.522 119.950 -0.052 0.000 2.577 36 F HA 0.626 5.153 4.527 0.000 0.000 0.318 36 F C 0.114 175.902 175.800 -0.021 0.000 1.065 36 F CA -0.708 57.274 58.000 -0.030 0.000 0.929 36 F CB 2.076 41.060 39.000 -0.027 0.000 1.237 36 F HN 0.316 nan 8.300 nan 0.000 0.468 37 R N 0.438 121.041 120.500 0.172 0.000 2.771 37 R HA 0.867 5.207 4.340 0.000 0.000 0.274 37 R C -0.641 175.725 176.300 0.109 0.000 0.987 37 R CA -1.265 54.899 56.100 0.106 0.000 0.908 37 R CB 2.507 32.841 30.300 0.056 0.000 1.213 37 R HN 0.924 nan 8.270 nan 0.000 0.468 38 G N 0.094 108.943 108.800 0.082 0.000 2.315 38 G HA2 0.224 4.184 3.960 0.000 0.000 0.294 38 G HA3 0.224 4.184 3.960 0.000 0.000 0.294 38 G C -1.823 173.111 174.900 0.056 0.000 1.300 38 G CA -0.795 44.348 45.100 0.071 0.000 0.843 38 G HN 0.294 nan 8.290 nan 0.000 0.527 39 V N 0.982 120.926 119.914 0.049 0.000 2.383 39 V HA 0.431 4.551 4.120 0.000 0.000 0.275 39 V C 0.439 176.562 176.094 0.049 0.000 1.036 39 V CA -0.581 61.746 62.300 0.045 0.000 0.889 39 V CB 1.149 32.994 31.823 0.037 0.000 0.985 39 V HN 0.735 nan 8.190 nan 0.000 0.459 40 L N 7.211 128.467 121.223 0.056 0.000 2.562 40 L HA 0.205 4.545 4.340 0.000 0.000 0.271 40 L C 1.167 178.082 176.870 0.076 0.000 1.167 40 L CA 0.827 55.711 54.840 0.073 0.000 0.917 40 L CB 0.179 42.291 42.059 0.087 0.000 1.187 40 L HN 0.511 nan 8.230 nan 0.000 0.482 41 K N 2.281 122.721 120.400 0.067 0.000 2.287 41 K HA 0.284 4.604 4.320 0.000 0.000 0.199 41 K C 0.344 176.967 176.600 0.037 0.000 1.061 41 K CA 0.888 57.203 56.287 0.045 0.000 0.976 41 K CB 0.180 32.696 32.500 0.026 0.000 0.898 41 K HN 0.774 nan 8.250 nan 0.000 0.492 42 S N -0.642 115.093 115.700 0.059 0.000 2.636 42 S HA 0.694 5.164 4.470 0.000 0.000 0.268 42 S C -1.049 173.617 174.600 0.110 0.000 1.159 42 S CA -1.074 57.120 58.200 -0.010 0.000 0.815 42 S CB 1.166 64.312 63.200 -0.090 0.000 1.130 42 S HN 0.142 nan 8.310 nan 0.000 0.471 43 F N -0.924 119.022 119.950 -0.006 0.000 2.817 43 F HA 0.879 5.406 4.527 -0.000 0.000 0.317 43 F C -1.578 174.217 175.800 -0.008 0.000 1.168 43 F CA -0.759 57.237 58.000 -0.006 0.000 0.911 43 F CB 0.379 39.376 39.000 -0.005 0.000 1.337 43 F HN 0.832 nan 8.300 nan 0.000 0.464 44 D N -0.084 120.457 120.400 0.235 0.000 2.714 44 D HA 0.336 4.976 4.640 0.000 0.000 0.278 44 D C 0.147 176.551 176.300 0.173 0.000 1.102 44 D CA -0.770 53.288 54.000 0.098 0.000 1.108 44 D CB 0.786 41.604 40.800 0.030 0.000 1.444 44 D HN 0.655 nan 8.370 nan 0.000 0.568 45 L N -0.409 120.804 121.223 -0.015 0.000 2.549 45 L HA -0.042 4.298 4.340 0.000 0.000 0.229 45 L C 1.192 177.987 176.870 -0.126 0.000 1.158 45 L CA 0.709 55.503 54.840 -0.078 0.000 0.842 45 L CB -0.539 41.417 42.059 -0.171 0.000 0.952 45 L HN 0.361 nan 8.230 nan 0.000 0.452 46 H N -0.886 118.223 119.070 0.065 0.000 2.551 46 H HA 0.135 4.691 4.556 0.000 0.000 0.271 46 H C 1.454 176.804 175.328 0.036 0.000 0.984 46 H CA 0.100 56.171 56.048 0.038 0.000 1.164 46 H CB 0.613 30.390 29.762 0.025 0.000 1.437 46 H HN 0.201 nan 8.280 nan 0.000 0.550 47 M N 0.405 120.099 119.600 0.157 0.000 2.976 47 M HA -0.240 4.240 4.480 0.000 0.000 0.209 47 M C -0.983 175.377 176.300 0.101 0.000 0.579 47 M CA 0.222 55.582 55.300 0.100 0.000 0.783 47 M CB -1.478 31.142 32.600 0.032 0.000 2.807 47 M HN 0.221 nan 8.290 nan 0.000 0.362 48 N N 1.185 119.967 118.700 0.138 0.000 2.479 48 N HA 0.506 5.246 4.740 0.000 0.000 0.257 48 N C -0.512 175.061 175.510 0.103 0.000 1.232 48 N CA 0.353 53.456 53.050 0.088 0.000 0.920 48 N CB 0.548 39.093 38.487 0.096 0.000 1.105 48 N HN 0.346 nan 8.380 nan 0.000 0.444 49 L N -1.684 119.570 121.223 0.052 0.000 2.479 49 L HA 0.770 5.110 4.340 0.000 0.000 0.255 49 L C -1.262 175.623 176.870 0.026 0.000 1.026 49 L CA -1.088 53.797 54.840 0.076 0.000 0.842 49 L CB 1.255 43.364 42.059 0.084 0.000 1.444 49 L HN 0.119 nan 8.230 nan 0.000 0.409 50 V N 2.153 122.092 119.914 0.042 0.000 2.448 50 V HA 0.614 4.734 4.120 0.000 0.000 0.295 50 V C -0.264 175.846 176.094 0.026 0.000 1.025 50 V CA -0.323 61.987 62.300 0.018 0.000 0.859 50 V CB 1.550 33.381 31.823 0.014 0.000 0.988 50 V HN 0.648 nan 8.190 nan 0.000 0.431 51 L N 3.952 125.184 121.223 0.015 0.000 2.342 51 L HA 0.670 5.010 4.340 0.000 0.000 0.271 51 L C -0.391 176.500 176.870 0.034 0.000 1.008 51 L CA -0.760 54.098 54.840 0.030 0.000 0.818 51 L CB 2.067 44.147 42.059 0.036 0.000 1.296 51 L HN 0.476 nan 8.230 nan 0.000 0.427 52 N N 0.554 119.276 118.700 0.038 0.000 2.466 52 N HA 0.222 4.962 4.740 0.000 0.000 0.294 52 N C -0.819 174.716 175.510 0.042 0.000 1.129 52 N CA -0.319 52.752 53.050 0.035 0.000 0.931 52 N CB 1.034 39.539 38.487 0.029 0.000 1.193 52 N HN 0.514 nan 8.380 nan 0.000 0.500 53 D N -0.738 119.685 120.400 0.039 0.000 2.697 53 D HA -0.182 4.458 4.640 0.000 0.000 0.235 53 D C -0.647 175.686 176.300 0.054 0.000 1.167 53 D CA 0.554 54.578 54.000 0.040 0.000 0.656 53 D CB -1.107 39.712 40.800 0.032 0.000 1.025 53 D HN 0.556 nan 8.370 nan 0.000 0.419 54 A N 0.840 123.705 122.820 0.074 0.000 2.363 54 A HA 0.498 4.818 4.320 0.000 0.000 0.270 54 A C 0.454 178.096 177.584 0.098 0.000 1.121 54 A CA -0.196 51.912 52.037 0.120 0.000 0.800 54 A CB 0.935 20.042 19.000 0.178 0.000 1.052 54 A HN 0.183 nan 8.150 nan 0.000 0.493 55 E N 1.126 121.372 120.200 0.077 0.000 2.246 55 E HA 0.288 4.638 4.350 0.000 0.000 0.266 55 E C -1.049 175.461 176.600 -0.149 0.000 0.880 55 E CA -0.475 55.915 56.400 -0.017 0.000 0.762 55 E CB 2.143 31.831 29.700 -0.020 0.000 1.180 55 E HN 0.785 nan 8.360 nan 0.000 0.416 56 E N 3.014 123.031 120.200 -0.305 0.000 2.283 56 E HA 0.272 4.622 4.350 0.000 0.000 0.278 56 E C -1.245 175.150 176.600 -0.342 0.000 1.027 56 E CA -0.562 55.452 56.400 -0.643 0.000 0.843 56 E CB 0.608 29.921 29.700 -0.646 0.000 1.062 56 E HN 0.223 nan 8.360 nan 0.000 0.401 57 L N 4.178 125.214 121.223 -0.313 0.000 2.319 57 L HA 0.322 4.662 4.340 0.000 0.000 0.281 57 L C -0.362 176.422 176.870 -0.144 0.000 1.005 57 L CA -0.179 54.562 54.840 -0.166 0.000 0.828 57 L CB 1.709 43.706 42.059 -0.103 0.000 1.227 57 L HN 0.568 nan 8.230 nan 0.000 0.415 58 E N 1.836 121.970 120.200 -0.110 0.000 2.200 58 E HA 0.294 4.644 4.350 0.000 0.000 0.283 58 E C -0.211 176.358 176.600 -0.052 0.000 1.015 58 E CA -0.092 56.259 56.400 -0.081 0.000 0.819 58 E CB 0.713 30.369 29.700 -0.073 0.000 1.081 58 E HN 0.707 nan 8.360 nan 0.000 0.397 59 D N 2.838 123.214 120.400 -0.039 0.000 2.975 59 D HA -0.273 4.367 4.640 0.000 0.000 0.168 59 D C 0.670 176.959 176.300 -0.017 0.000 1.704 59 D CA 2.179 56.165 54.000 -0.023 0.000 1.953 59 D CB -0.938 39.850 40.800 -0.019 0.000 1.364 59 D HN 0.683 nan 8.370 nan 0.000 0.409 60 G N -1.090 107.696 108.800 -0.023 0.000 4.569 60 G HA2 0.194 4.154 3.960 0.000 0.000 0.221 60 G HA3 0.194 4.154 3.960 0.000 0.000 0.221 60 G C -0.607 174.281 174.900 -0.020 0.000 0.778 60 G CA 0.037 45.128 45.100 -0.015 0.000 1.115 60 G HN 0.203 nan 8.290 nan 0.000 0.774 61 E N 0.359 120.540 120.200 -0.032 0.000 2.372 61 E HA 0.498 4.848 4.350 0.000 0.000 0.279 61 E C 0.653 177.222 176.600 -0.051 0.000 0.946 61 E CA -0.445 55.935 56.400 -0.033 0.000 0.769 61 E CB 2.500 32.185 29.700 -0.025 0.000 1.230 61 E HN 0.099 nan 8.360 nan 0.000 0.442 62 V N 1.713 121.597 119.914 -0.050 0.000 3.684 62 V HA -0.078 4.042 4.120 0.000 0.000 0.290 62 V C 1.230 177.280 176.094 -0.074 0.000 1.226 62 V CA 1.612 63.874 62.300 -0.065 0.000 1.343 62 V CB 0.240 32.036 31.823 -0.045 0.000 1.087 62 V HN 0.981 nan 8.190 nan 0.000 0.508 63 T N 0.117 114.619 114.554 -0.086 0.000 3.415 63 T HA 0.160 4.510 4.350 0.000 0.000 0.275 63 T C -0.067 174.588 174.700 -0.075 0.000 0.864 63 T CA -0.184 61.867 62.100 -0.082 0.000 0.796 63 T CB -0.010 68.796 68.868 -0.104 0.000 1.240 63 T HN 0.620 nan 8.240 nan 0.000 0.789 64 R N 1.513 121.963 120.500 -0.084 0.000 2.633 64 R HA 0.330 4.670 4.340 0.000 0.000 0.256 64 R C -1.652 174.625 176.300 -0.038 0.000 1.131 64 R CA -0.583 55.484 56.100 -0.055 0.000 0.994 64 R CB 1.387 31.653 30.300 -0.056 0.000 1.261 64 R HN 0.003 nan 8.270 nan 0.000 0.446 65 R N 4.194 124.687 120.500 -0.011 0.000 2.280 65 R HA 0.268 4.608 4.340 0.000 0.000 0.326 65 R C 1.057 177.371 176.300 0.024 0.000 1.080 65 R CA -0.257 55.846 56.100 0.006 0.000 1.002 65 R CB 0.661 30.964 30.300 0.004 0.000 1.136 65 R HN 0.522 nan 8.270 nan 0.000 0.509 66 L N 0.996 122.248 121.223 0.048 0.000 2.418 66 L HA 0.084 4.424 4.340 0.000 0.000 0.218 66 L C 1.480 178.383 176.870 0.055 0.000 1.125 66 L CA 0.765 55.646 54.840 0.067 0.000 0.835 66 L CB -0.297 41.838 42.059 0.127 0.000 0.953 66 L HN 0.907 nan 8.230 nan 0.000 0.454 67 G N 0.235 109.065 108.800 0.049 0.000 2.514 67 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 67 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 67 G C 0.003 174.930 174.900 0.045 0.000 1.150 67 G CA -0.074 45.049 45.100 0.039 0.000 0.959 67 G HN 0.118 nan 8.290 nan 0.000 0.556 68 T N 0.673 115.247 114.554 0.034 0.000 2.817 68 T HA 0.551 4.901 4.350 0.000 0.000 0.293 68 T C -0.157 174.560 174.700 0.028 0.000 0.964 68 T CA 0.478 62.596 62.100 0.029 0.000 1.085 68 T CB 1.657 70.536 68.868 0.019 0.000 0.921 68 T HN 1.500 nan 8.240 nan 0.000 0.502 69 V N 4.445 124.372 119.914 0.021 0.000 2.925 69 V HA 0.740 4.860 4.120 0.000 0.000 0.311 69 V C -1.593 174.483 176.094 -0.031 0.000 1.104 69 V CA -1.118 61.183 62.300 0.001 0.000 0.954 69 V CB 2.144 33.971 31.823 0.008 0.000 1.022 69 V HN 0.718 nan 8.190 nan 0.000 0.427 70 L N 6.973 128.171 121.223 -0.043 0.000 2.305 70 L HA 0.682 5.022 4.340 0.000 0.000 0.284 70 L C -0.785 176.029 176.870 -0.093 0.000 1.013 70 L CA 0.123 54.934 54.840 -0.049 0.000 0.819 70 L CB 1.087 43.130 42.059 -0.026 0.000 1.227 70 L HN 0.598 nan 8.230 nan 0.000 0.417 71 I N 4.807 125.305 120.570 -0.120 0.000 2.377 71 I HA 0.448 4.618 4.170 0.000 0.000 0.293 71 I C 0.250 176.309 176.117 -0.097 0.000 0.987 71 I CA -0.718 60.478 61.300 -0.174 0.000 1.185 71 I CB 1.427 39.266 38.000 -0.269 0.000 1.341 71 I HN 0.606 nan 8.210 nan 0.000 0.455 72 R N 4.116 124.563 120.500 -0.088 0.000 2.316 72 R HA 0.161 4.501 4.340 0.000 0.000 0.314 72 R C 1.273 177.545 176.300 -0.046 0.000 1.069 72 R CA 0.221 56.289 56.100 -0.054 0.000 0.959 72 R CB 0.956 31.223 30.300 -0.055 0.000 0.987 72 R HN 0.922 nan 8.270 nan 0.000 0.446 73 G N 3.479 112.272 108.800 -0.011 0.000 2.503 73 G HA2 -0.370 3.590 3.960 0.000 0.000 0.221 73 G HA3 -0.370 3.590 3.960 0.000 0.000 0.221 73 G C 0.850 175.745 174.900 -0.008 0.000 1.131 73 G CA 1.118 46.222 45.100 0.006 0.000 0.756 73 G HN 0.898 nan 8.290 nan 0.000 0.572 74 D N 0.448 120.839 120.400 -0.016 0.000 2.378 74 D HA -0.031 4.609 4.640 0.000 0.000 0.222 74 D C 1.547 177.834 176.300 -0.021 0.000 0.980 74 D CA 0.638 54.628 54.000 -0.016 0.000 0.907 74 D CB -0.689 40.098 40.800 -0.023 0.000 0.899 74 D HN 0.375 nan 8.370 nan 0.000 0.527 75 N N -0.450 118.230 118.700 -0.033 0.000 2.373 75 N HA 0.182 4.922 4.740 0.000 0.000 0.181 75 N C 0.127 175.611 175.510 -0.043 0.000 1.082 75 N CA -0.066 52.962 53.050 -0.037 0.000 0.885 75 N CB 0.343 38.799 38.487 -0.051 0.000 0.977 75 N HN 0.248 nan 8.380 nan 0.000 0.462 76 I N 0.694 121.237 120.570 -0.045 0.000 2.496 76 I HA -0.015 4.155 4.170 0.000 0.000 0.285 76 I C 0.962 177.058 176.117 -0.035 0.000 1.080 76 I CA -0.254 61.014 61.300 -0.054 0.000 1.404 76 I CB 1.259 39.229 38.000 -0.050 0.000 1.403 76 I HN -0.093 nan 8.210 nan 0.000 0.539 77 V N 6.305 126.182 119.914 -0.061 0.000 2.490 77 V HA 0.019 4.139 4.120 0.000 0.000 0.238 77 V C -0.148 175.997 176.094 0.086 0.000 1.056 77 V CA 0.791 63.089 62.300 -0.002 0.000 1.075 77 V CB -0.209 31.601 31.823 -0.021 0.000 0.746 77 V HN 0.788 nan 8.190 nan 0.000 0.479 78 Y N -2.016 118.282 120.300 -0.002 0.000 2.655 78 Y HA 0.802 5.352 4.550 0.000 0.000 0.336 78 Y C -1.232 174.661 175.900 -0.011 0.000 1.154 78 Y CA -2.234 55.860 58.100 -0.010 0.000 1.055 78 Y CB 1.204 39.660 38.460 -0.007 0.000 1.295 78 Y HN -0.031 nan 8.280 nan 0.000 0.465 79 I N 2.661 123.397 120.570 0.277 0.000 2.533 79 I HA 0.635 4.805 4.170 0.000 0.000 0.290 79 I C -0.689 175.556 176.117 0.213 0.000 1.056 79 I CA -0.634 60.761 61.300 0.158 0.000 1.057 79 I CB 2.313 40.330 38.000 0.029 0.000 1.240 79 I HN 0.871 nan 8.210 nan 0.000 0.423 80 S N 5.544 121.368 115.700 0.207 0.000 2.704 80 S HA 0.637 5.107 4.470 0.000 0.000 0.296 80 S C -0.637 174.013 174.600 0.083 0.000 1.138 80 S CA -1.114 57.165 58.200 0.131 0.000 0.875 80 S CB 2.269 65.558 63.200 0.148 0.000 1.151 80 S HN 0.413 nan 8.310 nan 0.000 0.500 81 R N 0.490 121.021 120.500 0.052 0.000 2.390 81 R HA 0.565 4.905 4.340 0.000 0.000 0.291 81 R C 0.728 177.055 176.300 0.046 0.000 1.070 81 R CA 0.233 56.357 56.100 0.040 0.000 1.014 81 R CB 0.875 31.190 30.300 0.024 0.000 1.007 81 R HN 0.919 nan 8.270 nan 0.000 0.466 82 G N 1.373 110.200 108.800 0.044 0.000 2.857 82 G HA2 0.566 4.526 3.960 0.000 0.000 0.217 82 G HA3 0.566 4.526 3.960 0.000 0.000 0.217 82 G C -0.648 174.271 174.900 0.031 0.000 1.357 82 G CA -0.230 44.895 45.100 0.042 0.000 1.033 82 G HN 0.364 nan 8.290 nan 0.000 0.571 83 K N 0.000 120.417 120.400 0.028 0.000 2.780 83 K HA 0.000 4.320 4.320 0.000 0.000 0.191 83 K CA 0.000 56.300 56.287 0.022 0.000 0.838 83 K CB 0.000 32.511 32.500 0.018 0.000 1.064 83 K HN 0.000 nan 8.250 nan 0.000 0.543