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 3kix_1_p DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 V N 1.464 121.385 119.914 0.012 0.000 2.999 2 V HA 0.525 4.646 4.120 0.000 0.000 0.307 2 V C -0.327 175.754 176.094 -0.021 0.000 1.084 2 V CA 0.497 62.787 62.300 -0.016 0.000 1.155 2 V CB 0.542 32.357 31.823 -0.014 0.000 0.975 2 V HN 0.934 nan 8.190 nan 0.000 0.490 3 K N 3.930 124.297 120.400 -0.054 0.000 2.508 3 K HA 0.608 4.929 4.320 0.000 0.000 0.260 3 K C -1.773 174.785 176.600 -0.069 0.000 0.949 3 K CA -0.818 55.445 56.287 -0.040 0.000 0.834 3 K CB 2.199 34.686 32.500 -0.022 0.000 1.365 3 K HN 0.589 nan 8.250 nan 0.000 0.437 4 I N 3.254 123.800 120.570 -0.039 0.000 2.330 4 I HA 0.348 4.518 4.170 0.000 0.000 0.286 4 I C 0.122 176.219 176.117 -0.033 0.000 1.025 4 I CA -0.183 61.089 61.300 -0.047 0.000 1.197 4 I CB 0.767 38.762 38.000 -0.008 0.000 1.358 4 I HN 0.554 nan 8.210 nan 0.000 0.467 5 R N 4.394 124.870 120.500 -0.041 0.000 2.929 5 R HA 0.789 5.129 4.340 0.000 0.000 0.259 5 R C -1.669 174.625 176.300 -0.010 0.000 1.141 5 R CA -1.038 55.045 56.100 -0.027 0.000 0.991 5 R CB 0.804 31.095 30.300 -0.015 0.000 1.287 5 R HN 0.130 nan 8.270 nan 0.000 0.450 6 L N 0.751 121.985 121.223 0.019 0.000 2.309 6 L HA 0.649 4.989 4.340 0.000 0.000 0.282 6 L C -0.467 176.501 176.870 0.162 0.000 1.036 6 L CA -0.373 54.537 54.840 0.116 0.000 0.806 6 L CB 1.665 43.774 42.059 0.084 0.000 1.220 6 L HN 0.857 nan 8.230 nan 0.000 0.429 7 A N 3.730 126.647 122.820 0.161 0.000 2.360 7 A HA 0.559 4.879 4.320 0.000 0.000 0.309 7 A C 0.068 177.490 177.584 -0.269 0.000 1.311 7 A CA -0.697 51.319 52.037 -0.036 0.000 0.805 7 A CB 0.298 19.281 19.000 -0.029 0.000 1.144 7 A HN 0.685 nan 8.150 nan 0.000 0.486 8 R N 1.244 121.558 120.500 -0.310 0.000 2.697 8 R HA 0.345 4.685 4.340 0.000 0.000 0.265 8 R C -0.856 174.997 176.300 -0.745 0.000 1.009 8 R CA 1.177 56.954 56.100 -0.538 0.000 1.099 8 R CB 0.170 30.186 30.300 -0.473 0.000 0.965 8 R HN 0.618 nan 8.270 nan 0.000 0.428 9 F N 0.063 119.947 119.950 -0.109 0.000 3.918 9 F HA 0.432 4.959 4.527 0.000 0.000 0.324 9 F C 1.226 176.995 175.800 -0.052 0.000 1.247 9 F CA 0.308 58.285 58.000 -0.038 0.000 0.926 9 F CB -0.252 38.758 39.000 0.016 0.000 1.731 9 F HN 0.744 nan 8.300 nan 0.000 0.512 10 G N 0.697 109.612 108.800 0.192 0.000 2.596 10 G HA2 -0.117 3.843 3.960 0.000 0.000 0.295 10 G HA3 -0.117 3.843 3.960 0.000 0.000 0.295 10 G C -0.191 174.720 174.900 0.019 0.000 1.240 10 G CA 0.168 45.269 45.100 0.003 0.000 0.985 10 G HN 0.798 nan 8.290 nan 0.000 0.555 11 S N -0.866 114.845 115.700 0.018 0.000 2.740 11 S HA 0.590 5.060 4.470 0.000 0.000 0.300 11 S C -0.051 174.546 174.600 -0.006 0.000 1.147 11 S CA -0.147 58.056 58.200 0.006 0.000 0.871 11 S CB 1.725 64.929 63.200 0.007 0.000 1.173 11 S HN 0.828 nan 8.310 nan 0.000 0.510 12 K N 1.031 121.409 120.400 -0.036 0.000 2.448 12 K HA 0.009 4.329 4.320 0.000 0.000 0.278 12 K C -0.591 175.987 176.600 -0.037 0.000 1.009 12 K CA 0.364 56.578 56.287 -0.121 0.000 0.995 12 K CB -0.040 32.364 32.500 -0.160 0.000 0.917 12 K HN 0.743 nan 8.250 nan 0.000 0.481 13 H N 0.812 119.888 119.070 0.010 0.000 2.770 13 H HA -0.205 4.351 4.556 0.000 0.000 0.309 13 H C -0.897 174.447 175.328 0.027 0.000 1.206 13 H CA 1.214 57.271 56.048 0.014 0.000 1.147 13 H CB -1.315 28.453 29.762 0.010 0.000 1.422 13 H HN 0.736 nan 8.280 nan 0.000 0.420 14 N N -0.582 118.191 118.700 0.122 0.000 2.968 14 N HA 0.144 4.884 4.740 0.000 0.000 0.192 14 N C -3.076 172.548 175.510 0.189 0.000 1.357 14 N CA -0.780 52.360 53.050 0.150 0.000 1.069 14 N CB 0.826 39.399 38.487 0.144 0.000 1.596 14 N HN -0.083 nan 8.380 nan 0.000 0.588 15 P HA 0.226 nan 4.420 nan 0.000 0.269 15 P C -1.000 176.260 177.300 -0.067 0.000 1.209 15 P CA 0.434 63.499 63.100 -0.057 0.000 0.776 15 P CB 0.430 32.098 31.700 -0.053 0.000 0.876 16 H N 0.558 119.530 119.070 -0.165 0.000 2.888 16 H HA 0.259 4.815 4.556 0.000 0.000 0.280 16 H C -0.782 174.603 175.328 0.095 0.000 1.431 16 H CA -0.266 55.803 56.048 0.035 0.000 1.573 16 H CB -0.537 29.265 29.762 0.066 0.000 1.924 16 H HN 0.292 nan 8.280 nan 0.000 0.645 17 Y N 0.651 121.111 120.300 0.267 0.000 2.330 17 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 17 Y C 0.969 177.098 175.900 0.382 0.000 1.278 17 Y CA -0.284 57.988 58.100 0.286 0.000 1.453 17 Y CB 0.745 39.369 38.460 0.273 0.000 1.342 17 Y HN 0.326 nan 8.280 nan 0.000 0.590 18 R N 2.071 122.874 120.500 0.506 0.000 2.412 18 R HA 0.392 4.732 4.340 0.000 0.000 0.304 18 R C -1.490 174.928 176.300 0.197 0.000 1.066 18 R CA -0.830 55.513 56.100 0.404 0.000 0.923 18 R CB 0.292 30.898 30.300 0.510 0.000 1.156 18 R HN 0.628 nan 8.270 nan 0.000 0.513 19 I N 3.599 124.256 120.570 0.144 0.000 2.845 19 I HA -0.037 4.133 4.170 0.000 0.000 0.296 19 I C 0.194 176.258 176.117 -0.087 0.000 1.216 19 I CA 0.973 62.285 61.300 0.020 0.000 1.438 19 I CB 0.931 38.925 38.000 -0.010 0.000 1.342 19 I HN 0.303 nan 8.210 nan 0.000 0.577 20 V N 6.892 126.729 119.914 -0.129 0.000 3.177 20 V HA 0.445 4.565 4.120 0.000 0.000 0.287 20 V C -1.498 174.482 176.094 -0.191 0.000 1.465 20 V CA -0.871 61.284 62.300 -0.241 0.000 1.020 20 V CB 2.364 33.868 31.823 -0.532 0.000 1.152 20 V HN 0.449 nan 8.190 nan 0.000 0.448 21 V N 5.243 124.999 119.914 -0.263 0.000 2.432 21 V HA 0.904 5.024 4.120 0.000 0.000 0.275 21 V C -0.082 175.859 176.094 -0.255 0.000 1.043 21 V CA 1.277 63.369 62.300 -0.346 0.000 0.925 21 V CB 1.214 32.559 31.823 -0.797 0.000 0.985 21 V HN 1.367 nan 8.190 nan 0.000 0.466 22 T N 4.063 118.517 114.554 -0.167 0.000 2.749 22 T HA 0.241 4.591 4.350 0.000 0.000 0.310 22 T C -1.400 173.262 174.700 -0.063 0.000 1.496 22 T CA -0.579 61.474 62.100 -0.079 0.000 1.006 22 T CB 1.616 70.498 68.868 0.022 0.000 1.457 22 T HN 0.909 nan 8.240 nan 0.000 0.497 23 D N 1.082 121.462 120.400 -0.033 0.000 2.382 23 D HA 0.362 5.002 4.640 0.000 0.000 0.245 23 D C 1.340 177.635 176.300 -0.008 0.000 1.120 23 D CA 0.436 54.425 54.000 -0.018 0.000 0.890 23 D CB 1.723 42.519 40.800 -0.006 0.000 1.201 23 D HN 0.672 nan 8.370 nan 0.000 0.433 24 A N 5.350 128.167 122.820 -0.005 0.000 1.883 24 A HA -0.207 4.114 4.320 0.000 0.000 0.217 24 A C 1.990 179.575 177.584 0.003 0.000 1.186 24 A CA 1.192 53.229 52.037 -0.001 0.000 0.624 24 A CB -0.278 18.723 19.000 0.001 0.000 0.822 24 A HN 0.742 nan 8.150 nan 0.000 0.444 25 R N -0.826 119.676 120.500 0.003 0.000 2.328 25 R HA 0.018 4.358 4.340 0.000 0.000 0.207 25 R C 0.678 176.981 176.300 0.005 0.000 1.056 25 R CA 0.102 56.204 56.100 0.004 0.000 1.016 25 R CB -0.199 30.104 30.300 0.005 0.000 0.872 25 R HN 0.286 nan 8.270 nan 0.000 0.471 26 R N 1.993 122.497 120.500 0.007 0.000 2.822 26 R HA 0.125 4.465 4.340 0.000 0.000 0.277 26 R C 0.472 176.778 176.300 0.010 0.000 1.102 26 R CA 0.247 56.353 56.100 0.010 0.000 1.207 26 R CB 0.399 30.709 30.300 0.017 0.000 1.139 26 R HN 0.053 nan 8.270 nan 0.000 0.557 27 K N 0.799 121.206 120.400 0.012 0.000 2.098 27 K HA 0.166 4.487 4.320 0.000 0.000 0.244 27 K C 1.211 177.817 176.600 0.010 0.000 1.014 27 K CA -0.562 55.729 56.287 0.007 0.000 0.917 27 K CB 0.959 33.461 32.500 0.004 0.000 1.072 27 K HN 0.384 nan 8.250 nan 0.000 0.477 28 R N 1.087 121.585 120.500 -0.003 0.000 2.151 28 R HA -0.154 4.186 4.340 0.000 0.000 0.220 28 R C 0.668 176.951 176.300 -0.028 0.000 1.120 28 R CA 2.192 58.284 56.100 -0.014 0.000 0.882 28 R CB -0.334 29.948 30.300 -0.031 0.000 0.806 28 R HN 0.580 nan 8.270 nan 0.000 0.440 29 D N 0.433 120.785 120.400 -0.080 0.000 2.348 29 D HA 0.084 4.724 4.640 0.000 0.000 0.248 29 D C 0.313 176.627 176.300 0.024 0.000 1.142 29 D CA 0.828 54.752 54.000 -0.126 0.000 0.904 29 D CB -0.317 40.370 40.800 -0.188 0.000 0.901 29 D HN 0.451 nan 8.370 nan 0.000 0.523 30 G N 0.272 109.095 108.800 0.038 0.000 2.616 30 G HA2 0.068 4.028 3.960 0.000 0.000 0.268 30 G HA3 0.068 4.028 3.960 0.000 0.000 0.268 30 G C -0.014 174.919 174.900 0.056 0.000 1.213 30 G CA -0.773 44.352 45.100 0.042 0.000 0.926 30 G HN 0.076 nan 8.290 nan 0.000 0.523 31 K N 0.242 120.633 120.400 -0.016 0.000 2.437 31 K HA 0.018 4.338 4.320 0.000 0.000 0.277 31 K C -0.569 176.005 176.600 -0.043 0.000 1.073 31 K CA 0.142 56.363 56.287 -0.111 0.000 1.105 31 K CB -0.193 32.251 32.500 -0.094 0.000 0.881 31 K HN 0.501 nan 8.250 nan 0.000 0.475 32 Y N 2.966 123.282 120.300 0.026 0.000 2.419 32 Y HA 0.290 4.840 4.550 0.000 0.000 0.328 32 Y C 1.051 176.930 175.900 -0.034 0.000 1.162 32 Y CA -1.538 56.558 58.100 -0.007 0.000 1.174 32 Y CB 0.538 39.007 38.460 0.015 0.000 1.228 32 Y HN 0.256 nan 8.280 nan 0.000 0.473 33 I N 0.322 120.981 120.570 0.149 0.000 2.142 33 I HA -0.098 4.072 4.170 0.000 0.000 0.240 33 I C 0.612 176.797 176.117 0.112 0.000 1.078 33 I CA 1.454 62.771 61.300 0.027 0.000 1.343 33 I CB -0.910 36.975 38.000 -0.191 0.000 1.046 33 I HN 0.893 nan 8.210 nan 0.000 0.405 34 E N 0.630 120.904 120.200 0.123 0.000 2.381 34 E HA 0.179 4.529 4.350 0.000 0.000 0.286 34 E C -0.980 175.619 176.600 -0.001 0.000 0.960 34 E CA -0.617 55.873 56.400 0.151 0.000 0.793 34 E CB 2.119 31.898 29.700 0.133 0.000 1.225 34 E HN 0.074 nan 8.360 nan 0.000 0.420 35 K N 5.204 125.613 120.400 0.015 0.000 2.234 35 K HA 0.337 4.657 4.320 0.000 0.000 0.282 35 K C 0.111 176.689 176.600 -0.036 0.000 1.039 35 K CA -0.348 55.832 56.287 -0.179 0.000 0.928 35 K CB 0.413 32.851 32.500 -0.104 0.000 1.039 35 K HN 0.532 nan 8.250 nan 0.000 0.470 36 I N 1.205 121.740 120.570 -0.059 0.000 2.953 36 I HA 0.475 4.645 4.170 0.000 0.000 0.325 36 I C -0.211 175.876 176.117 -0.051 0.000 1.421 36 I CA -0.591 60.704 61.300 -0.008 0.000 0.845 36 I CB 0.754 38.782 38.000 0.046 0.000 2.186 36 I HN 0.797 nan 8.210 nan 0.000 0.604 37 G N 2.129 110.885 108.800 -0.072 0.000 2.650 37 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 37 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 37 G C -0.943 173.923 174.900 -0.057 0.000 1.205 37 G CA -0.356 44.636 45.100 -0.181 0.000 0.781 37 G HN 0.697 nan 8.290 nan 0.000 0.648 38 Y N -1.161 119.199 120.300 0.100 0.000 2.771 38 Y HA 0.911 5.462 4.550 0.000 0.000 0.359 38 Y C 0.173 176.244 175.900 0.285 0.000 1.247 38 Y CA -1.680 56.527 58.100 0.178 0.000 1.324 38 Y CB 0.749 39.304 38.460 0.158 0.000 1.539 38 Y HN 1.683 nan 8.280 nan 0.000 0.698 39 Y N 0.280 120.874 120.300 0.490 0.000 2.131 39 Y HA 0.178 4.728 4.550 0.000 0.000 0.313 39 Y C -2.218 173.889 175.900 0.344 0.000 1.296 39 Y CA -1.632 56.678 58.100 0.350 0.000 1.481 39 Y CB 0.251 38.840 38.460 0.214 0.000 1.301 39 Y HN 0.786 nan 8.280 nan 0.000 0.382 40 D N 9.118 129.438 120.400 -0.134 0.000 2.380 40 D HA 0.351 4.991 4.640 0.000 0.000 0.230 40 D C -2.000 173.914 176.300 -0.644 0.000 1.154 40 D CA -2.385 51.400 54.000 -0.357 0.000 0.859 40 D CB 1.586 42.309 40.800 -0.130 0.000 1.045 40 D HN 0.369 nan 8.370 nan 0.000 0.495 41 P HA 0.018 nan 4.420 nan 0.000 0.258 41 P C 0.496 177.645 177.300 -0.251 0.000 1.319 41 P CA 0.280 63.046 63.100 -0.556 0.000 0.785 41 P CB 0.331 31.966 31.700 -0.109 0.000 1.252 42 R N -0.524 119.811 120.500 -0.275 0.000 2.517 42 R HA 0.131 4.471 4.340 0.000 0.000 0.265 42 R C 0.167 176.309 176.300 -0.263 0.000 0.921 42 R CA -0.241 55.727 56.100 -0.221 0.000 1.054 42 R CB 0.301 30.509 30.300 -0.152 0.000 1.340 42 R HN -0.138 nan 8.270 nan 0.000 0.551 43 K N 0.217 120.458 120.400 -0.264 0.000 3.069 43 K HA -0.149 4.171 4.320 0.000 0.000 0.267 43 K C 0.682 177.227 176.600 -0.092 0.000 1.082 43 K CA 1.236 57.366 56.287 -0.262 0.000 0.782 43 K CB -2.446 29.593 32.500 -0.768 0.000 1.230 43 K HN 0.443 nan 8.250 nan 0.000 0.488 44 T N -3.657 110.873 114.554 -0.039 0.000 3.139 44 T HA -0.050 4.300 4.350 0.000 0.000 0.267 44 T C 0.748 175.477 174.700 0.049 0.000 1.164 44 T CA 1.083 63.185 62.100 0.003 0.000 1.075 44 T CB 0.098 68.986 68.868 0.033 0.000 0.904 44 T HN 0.362 nan 8.240 nan 0.000 0.540 45 T N 0.912 115.522 114.554 0.093 0.000 2.894 45 T HA 0.459 4.809 4.350 0.000 0.000 0.309 45 T C -2.370 172.449 174.700 0.200 0.000 1.208 45 T CA -1.687 60.486 62.100 0.122 0.000 1.016 45 T CB 2.135 71.076 68.868 0.120 0.000 1.192 45 T HN -0.231 nan 8.240 nan 0.000 0.491 46 P HA 0.024 nan 4.420 nan 0.000 0.229 46 P C -0.130 177.317 177.300 0.245 0.000 1.150 46 P CA 0.934 64.154 63.100 0.200 0.000 0.765 46 P CB 0.219 31.993 31.700 0.123 0.000 0.783 47 D N 0.187 120.732 120.400 0.242 0.000 2.389 47 D HA 0.087 4.727 4.640 0.000 0.000 0.256 47 D C -0.170 176.283 176.300 0.256 0.000 1.239 47 D CA -0.513 53.591 54.000 0.173 0.000 0.925 47 D CB 0.693 41.581 40.800 0.146 0.000 1.145 47 D HN 0.140 nan 8.370 nan 0.000 0.542 48 W N 4.637 126.020 121.300 0.138 0.000 2.693 48 W HA 0.491 5.151 4.660 0.000 0.000 0.415 48 W C -1.171 175.480 176.519 0.221 0.000 0.932 48 W CA -0.721 56.694 57.345 0.117 0.000 2.200 48 W CB -0.143 29.322 29.460 0.008 0.000 1.188 48 W HN 0.163 nan 8.180 nan 0.000 0.665 49 L N 1.985 123.175 121.223 -0.054 0.000 2.830 49 L HA 0.476 4.816 4.340 0.000 0.000 0.259 49 L C -1.694 175.034 176.870 -0.237 0.000 0.926 49 L CA -0.441 54.348 54.840 -0.086 0.000 0.993 49 L CB 1.553 43.411 42.059 -0.335 0.000 1.589 49 L HN -0.064 nan 8.230 nan 0.000 0.460 50 K N 3.876 124.053 120.400 -0.370 0.000 2.525 50 K HA 0.829 5.149 4.320 0.000 0.000 0.254 50 K C -2.233 174.153 176.600 -0.356 0.000 0.934 50 K CA -0.471 55.538 56.287 -0.463 0.000 0.802 50 K CB 2.445 34.413 32.500 -0.887 0.000 1.295 50 K HN 0.423 nan 8.250 nan 0.000 0.433 51 V N 3.392 123.175 119.914 -0.219 0.000 2.577 51 V HA 0.103 4.223 4.120 0.000 0.000 0.294 51 V C -0.574 175.467 176.094 -0.088 0.000 1.052 51 V CA -1.031 61.187 62.300 -0.137 0.000 0.891 51 V CB 1.557 33.325 31.823 -0.091 0.000 1.017 51 V HN 0.763 nan 8.190 nan 0.000 0.436 52 D N 4.108 124.469 120.400 -0.065 0.000 2.598 52 D HA -0.006 4.635 4.640 0.000 0.000 0.231 52 D C 1.474 177.768 176.300 -0.010 0.000 1.127 52 D CA 0.318 54.300 54.000 -0.030 0.000 1.126 52 D CB 0.782 41.578 40.800 -0.006 0.000 1.124 52 D HN 0.493 nan 8.370 nan 0.000 0.485 53 V N 0.782 120.683 119.914 -0.021 0.000 2.636 53 V HA -0.228 3.893 4.120 0.000 0.000 0.258 53 V C 2.012 178.098 176.094 -0.013 0.000 1.092 53 V CA 1.265 63.555 62.300 -0.017 0.000 1.110 53 V CB -0.409 31.401 31.823 -0.021 0.000 0.685 53 V HN 0.260 nan 8.190 nan 0.000 0.481 54 E N 0.902 121.095 120.200 -0.011 0.000 2.017 54 E HA -0.155 4.195 4.350 0.000 0.000 0.193 54 E C 2.519 179.119 176.600 -0.001 0.000 0.997 54 E CA 1.616 58.008 56.400 -0.014 0.000 0.804 54 E CB -0.273 29.414 29.700 -0.021 0.000 0.757 54 E HN 0.616 nan 8.360 nan 0.000 0.448 55 R N 0.228 120.737 120.500 0.015 0.000 2.057 55 R HA 0.011 4.351 4.340 0.000 0.000 0.229 55 R C 2.385 178.773 176.300 0.146 0.000 1.136 55 R CA 0.976 57.102 56.100 0.044 0.000 0.952 55 R CB -0.727 29.627 30.300 0.090 0.000 0.848 55 R HN 0.121 nan 8.270 nan 0.000 0.430 56 A N 1.874 124.782 122.820 0.146 0.000 1.954 56 A HA -0.273 4.047 4.320 0.000 0.000 0.222 56 A C 2.263 179.895 177.584 0.080 0.000 1.199 56 A CA 1.875 54.000 52.037 0.146 0.000 0.657 56 A CB -0.579 18.451 19.000 0.050 0.000 0.823 56 A HN 0.292 nan 8.150 nan 0.000 0.463 57 R N -2.454 118.048 120.500 0.003 0.000 2.073 57 R HA -0.157 4.183 4.340 0.000 0.000 0.234 57 R C 2.188 178.457 176.300 -0.052 0.000 1.134 57 R CA 1.679 57.738 56.100 -0.068 0.000 0.952 57 R CB -0.692 29.563 30.300 -0.076 0.000 0.850 57 R HN 0.729 nan 8.270 nan 0.000 0.433 58 Y N 0.559 120.764 120.300 -0.159 0.000 1.977 58 Y HA -0.350 4.200 4.550 0.000 0.000 0.264 58 Y C 1.864 177.605 175.900 -0.265 0.000 1.167 58 Y CA 1.944 59.880 58.100 -0.274 0.000 1.102 58 Y CB -0.841 37.353 38.460 -0.443 0.000 0.948 58 Y HN 0.091 nan 8.280 nan 0.000 0.489 59 W N 0.339 121.690 121.300 0.084 0.000 2.336 59 W HA -0.244 4.416 4.660 0.000 0.000 0.277 59 W C 2.115 178.543 176.519 -0.152 0.000 1.211 59 W CA 1.139 58.466 57.345 -0.030 0.000 1.187 59 W CB -0.385 29.132 29.460 0.095 0.000 1.132 59 W HN 0.194 nan 8.180 nan 0.000 0.562 60 L N -0.262 120.958 121.223 -0.005 0.000 2.270 60 L HA -0.098 4.242 4.340 0.000 0.000 0.210 60 L C 2.600 179.387 176.870 -0.138 0.000 1.104 60 L CA 1.243 56.047 54.840 -0.061 0.000 0.804 60 L CB -0.734 41.258 42.059 -0.113 0.000 0.937 60 L HN -0.054 nan 8.230 nan 0.000 0.450 61 S N -0.449 115.101 115.700 -0.250 0.000 2.461 61 S HA -0.066 4.404 4.470 0.000 0.000 0.228 61 S C 1.512 175.941 174.600 -0.285 0.000 1.005 61 S CA 0.738 58.777 58.200 -0.269 0.000 0.942 61 S CB -0.334 62.673 63.200 -0.322 0.000 0.776 61 S HN 0.290 nan 8.310 nan 0.000 0.514 62 V N -2.290 117.416 119.914 -0.347 0.000 3.542 62 V HA 0.654 4.774 4.120 0.000 0.000 0.296 62 V C 0.985 177.035 176.094 -0.073 0.000 1.364 62 V CA -0.254 61.905 62.300 -0.235 0.000 1.118 62 V CB -0.994 30.644 31.823 -0.308 0.000 0.972 62 V HN 0.791 nan 8.190 nan 0.000 0.430 63 G N 0.321 109.087 108.800 -0.057 0.000 2.828 63 G HA2 0.311 4.271 3.960 0.000 0.000 0.262 63 G HA3 0.311 4.271 3.960 0.000 0.000 0.262 63 G C -0.218 174.708 174.900 0.043 0.000 1.033 63 G CA -0.008 45.089 45.100 -0.005 0.000 1.248 63 G HN 1.846 nan 8.290 nan 0.000 0.551 64 A N 3.173 126.026 122.820 0.055 0.000 2.466 64 A HA 0.719 5.039 4.320 0.000 0.000 0.291 64 A C 0.236 177.846 177.584 0.043 0.000 1.234 64 A CA -0.567 51.513 52.037 0.071 0.000 0.752 64 A CB 0.861 19.946 19.000 0.140 0.000 1.153 64 A HN 0.605 nan 8.150 nan 0.000 0.458 65 Q N 3.071 122.889 119.800 0.030 0.000 2.311 65 Q HA 0.281 4.621 4.340 0.000 0.000 0.272 65 Q C -2.420 173.595 176.000 0.026 0.000 1.012 65 Q CA -1.063 54.757 55.803 0.028 0.000 0.891 65 Q CB 0.933 29.684 28.738 0.021 0.000 1.201 65 Q HN 0.554 nan 8.270 nan 0.000 0.391 66 P HA 0.238 nan 4.420 nan 0.000 0.289 66 P C -0.474 176.838 177.300 0.019 0.000 1.293 66 P CA -0.468 62.651 63.100 0.032 0.000 0.897 66 P CB 1.269 33.009 31.700 0.066 0.000 1.166 67 T N 0.384 114.937 114.554 -0.001 0.000 2.619 67 T HA 0.011 4.361 4.350 0.000 0.000 0.330 67 T C 1.062 175.752 174.700 -0.016 0.000 1.037 67 T CA 0.216 62.308 62.100 -0.014 0.000 1.005 67 T CB -0.025 68.823 68.868 -0.032 0.000 1.084 67 T HN 0.418 nan 8.240 nan 0.000 0.521 68 D N 0.155 120.537 120.400 -0.030 0.000 2.269 68 D HA -0.017 4.624 4.640 0.000 0.000 0.220 68 D C 2.423 178.685 176.300 -0.064 0.000 0.962 68 D CA 1.254 55.231 54.000 -0.038 0.000 0.884 68 D CB -0.557 40.222 40.800 -0.034 0.000 1.023 68 D HN 0.662 nan 8.370 nan 0.000 0.484 69 T N -0.441 114.067 114.554 -0.077 0.000 3.007 69 T HA 0.047 4.397 4.350 0.000 0.000 0.270 69 T C 1.790 176.398 174.700 -0.153 0.000 1.107 69 T CA 1.379 63.411 62.100 -0.113 0.000 1.118 69 T CB 0.074 68.868 68.868 -0.123 0.000 0.889 69 T HN 0.027 nan 8.240 nan 0.000 0.506 70 A N 1.776 124.526 122.820 -0.116 0.000 1.843 70 A HA 0.166 4.486 4.320 0.000 0.000 0.213 70 A C 2.441 179.983 177.584 -0.070 0.000 1.202 70 A CA 1.333 53.302 52.037 -0.113 0.000 0.607 70 A CB -0.879 18.084 19.000 -0.062 0.000 0.847 70 A HN 0.552 nan 8.150 nan 0.000 0.445 71 R N -0.189 120.299 120.500 -0.021 0.000 2.159 71 R HA -0.271 4.069 4.340 0.000 0.000 0.249 71 R C 2.433 178.684 176.300 -0.081 0.000 1.136 71 R CA 2.295 58.408 56.100 0.023 0.000 0.951 71 R CB -0.415 29.879 30.300 -0.011 0.000 0.876 71 R HN 0.556 nan 8.270 nan 0.000 0.440 72 R N 0.546 120.972 120.500 -0.124 0.000 2.103 72 R HA -0.153 4.187 4.340 0.000 0.000 0.234 72 R C 2.361 178.586 176.300 -0.125 0.000 1.132 72 R CA 2.101 58.115 56.100 -0.143 0.000 0.925 72 R CB -0.564 29.668 30.300 -0.115 0.000 0.842 72 R HN 0.366 nan 8.270 nan 0.000 0.430 73 L N 1.081 122.208 121.223 -0.161 0.000 2.456 73 L HA -0.217 4.123 4.340 0.000 0.000 0.225 73 L C 1.888 178.699 176.870 -0.098 0.000 1.142 73 L CA 0.683 55.405 54.840 -0.197 0.000 0.796 73 L CB -0.232 41.595 42.059 -0.386 0.000 0.920 73 L HN 0.289 nan 8.230 nan 0.000 0.446 74 L N -1.538 119.680 121.223 -0.008 0.000 2.362 74 L HA 0.035 4.376 4.340 0.000 0.000 0.204 74 L C 2.543 179.521 176.870 0.179 0.000 1.060 74 L CA 0.926 55.847 54.840 0.134 0.000 0.827 74 L CB -0.516 41.731 42.059 0.314 0.000 1.027 74 L HN 0.036 nan 8.230 nan 0.000 0.474 75 R N 0.031 120.523 120.500 -0.014 0.000 2.096 75 R HA -0.203 4.137 4.340 0.000 0.000 0.235 75 R C 2.175 178.440 176.300 -0.058 0.000 1.127 75 R CA 1.583 57.575 56.100 -0.180 0.000 0.968 75 R CB -0.109 29.902 30.300 -0.482 0.000 0.861 75 R HN 0.403 nan 8.270 nan 0.000 0.440 76 Q N -0.527 119.237 119.800 -0.061 0.000 2.364 76 Q HA -0.056 4.284 4.340 0.000 0.000 0.207 76 Q C 0.546 176.525 176.000 -0.036 0.000 0.970 76 Q CA 1.285 57.067 55.803 -0.034 0.000 0.888 76 Q CB 0.196 28.922 28.738 -0.020 0.000 0.951 76 Q HN 0.417 nan 8.270 nan 0.000 0.469 77 A N -0.205 122.599 122.820 -0.027 0.000 2.594 77 A HA 0.449 4.769 4.320 0.000 0.000 0.287 77 A C 0.554 178.146 177.584 0.014 0.000 1.227 77 A CA 0.132 52.146 52.037 -0.038 0.000 0.952 77 A CB -0.032 18.928 19.000 -0.066 0.000 1.161 77 A HN 0.334 nan 8.150 nan 0.000 0.524 78 G N -0.457 108.369 108.800 0.044 0.000 2.381 78 G HA2 -0.072 3.888 3.960 0.000 0.000 0.206 78 G HA3 -0.072 3.888 3.960 0.000 0.000 0.206 78 G C 0.384 175.360 174.900 0.126 0.000 0.274 78 G CA 0.521 45.675 45.100 0.091 0.000 1.035 78 G HN 0.965 nan 8.290 nan 0.000 0.449 79 V N 2.032 122.104 119.914 0.264 0.000 3.497 79 V HA 0.206 4.326 4.120 0.000 0.000 0.272 79 V C 1.695 177.815 176.094 0.044 0.000 1.474 79 V CA 0.558 62.921 62.300 0.105 0.000 1.025 79 V CB -0.224 31.599 31.823 -0.001 0.000 0.820 79 V HN 0.553 nan 8.190 nan 0.000 0.437 80 F N 0.731 120.671 119.950 -0.017 0.000 2.754 80 F HA 0.337 4.864 4.527 0.000 0.000 0.297 80 F C 1.394 177.186 175.800 -0.013 0.000 1.122 80 F CA -0.563 57.428 58.000 -0.014 0.000 1.400 80 F CB -0.147 38.844 39.000 -0.015 0.000 1.117 80 F HN -0.037 nan 8.300 nan 0.000 0.587 81 R N 3.029 123.637 120.500 0.181 0.000 2.457 81 R HA -0.030 4.310 4.340 0.000 0.000 0.335 81 R C 1.225 177.557 176.300 0.055 0.000 1.003 81 R CA 0.059 56.215 56.100 0.092 0.000 1.003 81 R CB 0.227 30.567 30.300 0.066 0.000 0.950 81 R HN 0.289 nan 8.270 nan 0.000 0.428 82 Q N 3.431 123.257 119.800 0.045 0.000 2.280 82 Q HA 0.070 4.410 4.340 0.000 0.000 0.201 82 Q C -0.620 175.390 176.000 0.016 0.000 0.890 82 Q CA -0.040 55.777 55.803 0.023 0.000 0.947 82 Q CB 0.303 29.052 28.738 0.019 0.000 1.081 82 Q HN 0.624 nan 8.270 nan 0.000 0.502 83 E N 0.000 120.211 120.200 0.019 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.705 29.700 0.008 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440