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 1mgr_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKAVGRVcYS ALPSQAHDTL DLIDEGGPFP YSQDGVVFQN REGLLPAHST DATA SEQUENCE GYYHEYTVIT PGSPTRGARR IITGQQWQED YYTADHYASF RRVDFAc 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.303 62.300 0.005 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 K N 0.823 121.235 120.400 0.020 0.000 2.570 4 K HA 0.814 5.134 4.320 0.000 0.000 0.256 4 K C -0.327 176.297 176.600 0.039 0.000 0.939 4 K CA 0.456 56.761 56.287 0.031 0.000 0.833 4 K CB 2.423 34.946 32.500 0.039 0.000 1.318 4 K HN 1.258 nan 8.250 nan 0.000 0.433 5 A N 1.901 124.748 122.820 0.044 0.000 2.272 5 A HA 0.602 4.922 4.320 0.000 0.000 0.275 5 A C -0.408 177.223 177.584 0.078 0.000 1.096 5 A CA -0.419 51.650 52.037 0.053 0.000 0.822 5 A CB 0.612 19.642 19.000 0.050 0.000 1.088 5 A HN 0.282 nan 8.150 nan 0.000 0.495 6 V N 1.160 121.132 119.914 0.096 0.000 2.357 6 V HA 0.518 4.638 4.120 0.000 0.000 0.284 6 V C 1.108 177.290 176.094 0.147 0.000 1.018 6 V CA -0.022 62.364 62.300 0.142 0.000 0.841 6 V CB 0.734 32.656 31.823 0.165 0.000 0.991 6 V HN 1.196 nan 8.190 nan 0.000 0.437 7 G N 4.174 113.058 108.800 0.141 0.000 2.525 7 G HA2 0.464 4.424 3.960 0.000 0.000 0.276 7 G HA3 0.464 4.424 3.960 0.000 0.000 0.276 7 G C -0.320 174.662 174.900 0.136 0.000 1.388 7 G CA -0.416 44.755 45.100 0.119 0.000 1.050 7 G HN 0.652 nan 8.290 nan 0.000 0.520 8 R N -2.158 118.403 120.500 0.101 0.000 2.686 8 R HA 0.577 4.917 4.340 0.000 0.000 0.283 8 R C -1.798 174.540 176.300 0.063 0.000 0.978 8 R CA -0.630 55.518 56.100 0.081 0.000 0.897 8 R CB 2.309 32.644 30.300 0.059 0.000 1.192 8 R HN 0.487 nan 8.270 nan 0.000 0.457 9 V N 4.498 124.437 119.914 0.042 0.000 2.638 9 V HA 0.412 4.532 4.120 0.000 0.000 0.306 9 V C -0.751 175.325 176.094 -0.030 0.000 1.052 9 V CA -0.723 61.588 62.300 0.017 0.000 0.885 9 V CB 1.638 33.483 31.823 0.036 0.000 0.999 9 V HN 0.961 nan 8.190 nan 0.000 0.424 10 c N 5.781 124.366 118.600 -0.025 0.000 2.637 10 c HA 0.168 4.738 4.570 0.000 0.000 0.418 10 c C 1.547 175.622 174.090 -0.024 0.000 1.319 10 c CA 0.235 56.552 56.329 -0.019 0.000 1.949 10 c CB -0.320 42.194 42.510 0.008 0.000 2.639 10 c HN 1.063 nan 8.230 nan 0.000 0.594 11 Y N 3.007 123.205 120.300 -0.169 0.000 2.139 11 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 11 Y C 2.591 178.525 175.900 0.056 0.000 1.179 11 Y CA 2.408 60.433 58.100 -0.125 0.000 1.161 11 Y CB -0.091 38.287 38.460 -0.137 0.000 0.970 11 Y HN 0.749 nan 8.280 nan 0.000 0.511 12 S N -0.069 115.669 115.700 0.063 0.000 2.469 12 S HA -0.116 4.354 4.470 0.000 0.000 0.238 12 S C 1.771 176.339 174.600 -0.054 0.000 0.998 12 S CA 0.857 59.056 58.200 -0.000 0.000 0.957 12 S CB -0.629 62.610 63.200 0.064 0.000 0.764 12 S HN 0.544 nan 8.310 nan 0.000 0.514 13 A N 0.288 123.057 122.820 -0.085 0.000 2.308 13 A HA 0.515 4.835 4.320 0.000 0.000 0.217 13 A C 0.631 178.091 177.584 -0.206 0.000 1.216 13 A CA -0.381 51.592 52.037 -0.107 0.000 0.864 13 A CB -0.165 18.795 19.000 -0.066 0.000 0.902 13 A HN 0.531 nan 8.150 nan 0.000 0.499 14 L N 0.899 121.928 121.223 -0.322 0.000 2.418 14 L HA 0.317 4.657 4.340 0.000 0.000 0.265 14 L C -2.144 174.367 176.870 -0.599 0.000 1.143 14 L CA -2.105 52.420 54.840 -0.524 0.000 0.809 14 L CB 0.568 42.253 42.059 -0.624 0.000 1.124 14 L HN 0.050 nan 8.230 nan 0.000 0.456 15 P HA 0.041 nan 4.420 nan 0.000 0.272 15 P C 0.356 177.330 177.300 -0.543 0.000 1.223 15 P CA -0.387 62.480 63.100 -0.389 0.000 0.784 15 P CB 0.732 32.305 31.700 -0.211 0.000 0.923 16 S N 1.081 116.567 115.700 -0.357 0.000 2.382 16 S HA -0.267 4.203 4.470 0.000 0.000 0.228 16 S C 1.597 176.117 174.600 -0.134 0.000 1.027 16 S CA 1.272 59.321 58.200 -0.252 0.000 0.991 16 S CB -0.950 62.211 63.200 -0.064 0.000 0.823 16 S HN 0.348 nan 8.310 nan 0.000 0.469 17 Q N 1.864 121.608 119.800 -0.095 0.000 2.135 17 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 17 Q C 2.473 178.476 176.000 0.004 0.000 0.981 17 Q CA 1.687 57.484 55.803 -0.009 0.000 0.856 17 Q CB -0.901 27.850 28.738 0.021 0.000 0.902 17 Q HN 0.782 nan 8.270 nan 0.000 0.425 18 A N 0.067 122.825 122.820 -0.103 0.000 1.930 18 A HA -0.195 4.125 4.320 0.000 0.000 0.217 18 A C 1.562 179.177 177.584 0.051 0.000 1.175 18 A CA 1.326 53.330 52.037 -0.056 0.000 0.627 18 A CB -0.561 18.269 19.000 -0.283 0.000 0.815 18 A HN 0.346 nan 8.150 nan 0.000 0.443 19 H N 0.789 119.835 119.070 -0.039 0.000 2.321 19 H HA -0.107 4.449 4.556 0.000 0.000 0.300 19 H C 1.656 177.038 175.328 0.090 0.000 1.087 19 H CA 1.556 57.626 56.048 0.036 0.000 1.319 19 H CB -0.511 29.226 29.762 -0.041 0.000 1.379 19 H HN 0.452 nan 8.280 nan 0.000 0.501 20 D N -0.038 120.472 120.400 0.182 0.000 2.106 20 D HA -0.128 4.512 4.640 0.000 0.000 0.191 20 D C 2.074 178.457 176.300 0.137 0.000 0.997 20 D CA 1.877 55.954 54.000 0.129 0.000 0.834 20 D CB -0.689 40.169 40.800 0.096 0.000 0.956 20 D HN 0.336 nan 8.370 nan 0.000 0.448 21 T N 1.355 116.007 114.554 0.164 0.000 2.665 21 T HA -0.130 4.220 4.350 0.000 0.000 0.268 21 T C 2.251 177.048 174.700 0.162 0.000 1.035 21 T CA 0.710 62.929 62.100 0.198 0.000 1.151 21 T CB -0.411 68.593 68.868 0.228 0.000 0.862 21 T HN 0.129 nan 8.240 nan 0.000 0.438 22 L N 0.712 122.043 121.223 0.180 0.000 2.083 22 L HA -0.127 4.213 4.340 0.000 0.000 0.209 22 L C 2.536 179.454 176.870 0.081 0.000 1.083 22 L CA 1.161 56.099 54.840 0.163 0.000 0.752 22 L CB -0.551 41.695 42.059 0.312 0.000 0.899 22 L HN 0.163 nan 8.230 nan 0.000 0.433 23 D N 0.087 120.541 120.400 0.089 0.000 2.117 23 D HA -0.159 4.481 4.640 0.000 0.000 0.197 23 D C 2.366 178.657 176.300 -0.015 0.000 0.987 23 D CA 1.231 55.245 54.000 0.022 0.000 0.829 23 D CB -0.167 40.656 40.800 0.037 0.000 0.961 23 D HN 0.248 nan 8.370 nan 0.000 0.460 24 L N 0.301 121.529 121.223 0.009 0.000 2.093 24 L HA -0.105 4.235 4.340 0.000 0.000 0.208 24 L C 2.494 179.358 176.870 -0.011 0.000 1.085 24 L CA 0.610 55.408 54.840 -0.070 0.000 0.755 24 L CB -0.286 41.722 42.059 -0.085 0.000 0.904 24 L HN 0.016 nan 8.230 nan 0.000 0.435 25 I N 0.066 120.685 120.570 0.082 0.000 2.226 25 I HA -0.309 3.861 4.170 0.000 0.000 0.245 25 I C 2.208 178.318 176.117 -0.012 0.000 1.100 25 I CA 1.536 62.849 61.300 0.022 0.000 1.374 25 I CB -0.327 37.535 38.000 -0.230 0.000 1.057 25 I HN 0.296 nan 8.210 nan 0.000 0.413 26 D N 0.902 121.262 120.400 -0.066 0.000 2.144 26 D HA -0.206 4.434 4.640 0.000 0.000 0.199 26 D C 2.013 178.260 176.300 -0.089 0.000 0.984 26 D CA 1.399 55.326 54.000 -0.122 0.000 0.834 26 D CB 0.087 40.792 40.800 -0.158 0.000 0.955 26 D HN 0.346 nan 8.370 nan 0.000 0.465 27 E N -1.264 118.890 120.200 -0.076 0.000 2.318 27 E HA 0.154 4.504 4.350 0.000 0.000 0.193 27 E C 1.315 177.878 176.600 -0.061 0.000 0.998 27 E CA 0.519 56.871 56.400 -0.080 0.000 0.859 27 E CB 0.303 29.940 29.700 -0.105 0.000 0.812 27 E HN 0.375 nan 8.360 nan 0.000 0.492 28 G N 0.687 109.473 108.800 -0.025 0.000 2.131 28 G HA2 -0.137 3.823 3.960 0.000 0.000 0.223 28 G HA3 -0.137 3.823 3.960 0.000 0.000 0.223 28 G C 0.443 175.293 174.900 -0.083 0.000 0.990 28 G CA -0.005 45.129 45.100 0.057 0.000 0.671 28 G HN 0.725 nan 8.290 nan 0.000 0.521 29 G N -1.198 107.295 108.800 -0.512 0.000 2.343 29 G HA2 0.481 4.441 3.960 0.000 0.000 0.465 29 G HA3 0.481 4.441 3.960 0.000 0.000 0.465 29 G C -2.846 171.748 174.900 -0.510 0.000 1.282 29 G CA 0.064 44.594 45.100 -0.951 0.000 0.996 29 G HN 0.897 nan 8.290 nan 0.000 0.521 30 P HA 0.665 nan 4.420 nan 0.000 0.282 30 P C -1.000 176.037 177.300 -0.437 0.000 1.249 30 P CA -0.262 62.628 63.100 -0.350 0.000 0.806 30 P CB 0.669 32.282 31.700 -0.145 0.000 0.984 31 F N 1.949 121.942 119.950 0.070 0.000 2.480 31 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 31 F C -0.553 175.267 175.800 0.034 0.000 1.091 31 F CA -1.766 56.294 58.000 0.099 0.000 0.972 31 F CB 1.374 40.482 39.000 0.180 0.000 1.150 31 F HN 0.267 nan 8.300 nan 0.000 0.467 32 P HA -0.055 nan 4.420 nan 0.000 0.227 32 P C -0.688 176.391 177.300 -0.369 0.000 1.161 32 P CA 1.213 64.227 63.100 -0.142 0.000 0.788 32 P CB 0.314 31.886 31.700 -0.215 0.000 0.822 33 Y N -0.288 120.112 120.300 0.167 0.000 2.524 33 Y HA 0.215 4.765 4.550 -0.000 0.000 0.344 33 Y C 2.031 177.994 175.900 0.105 0.000 1.012 33 Y CA -0.532 57.637 58.100 0.114 0.000 1.068 33 Y CB 1.599 40.116 38.460 0.094 0.000 1.249 33 Y HN -0.232 nan 8.280 nan 0.000 0.468 34 S N -0.068 115.778 115.700 0.243 0.000 2.402 34 S HA -0.195 4.275 4.470 0.000 0.000 0.229 34 S C 1.122 175.796 174.600 0.123 0.000 1.021 34 S CA 1.368 59.661 58.200 0.155 0.000 0.974 34 S CB -0.194 63.080 63.200 0.123 0.000 0.800 34 S HN 0.784 nan 8.310 nan 0.000 0.484 35 Q N 1.550 121.428 119.800 0.130 0.000 2.472 35 Q HA 0.228 4.568 4.340 0.000 0.000 0.208 35 Q C -0.498 175.492 176.000 -0.016 0.000 0.958 35 Q CA 0.376 56.216 55.803 0.062 0.000 0.932 35 Q CB -0.191 28.587 28.738 0.066 0.000 1.007 35 Q HN 0.528 nan 8.270 nan 0.000 0.508 36 D N 0.057 120.454 120.400 -0.005 0.000 2.401 36 D HA 0.278 4.918 4.640 0.000 0.000 0.254 36 D C 1.032 177.066 176.300 -0.442 0.000 1.192 36 D CA 1.026 54.884 54.000 -0.237 0.000 0.885 36 D CB 0.850 41.590 40.800 -0.099 0.000 1.147 36 D HN 0.327 nan 8.370 nan 0.000 0.478 37 G N 1.107 109.409 108.800 -0.831 0.000 2.194 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 37 G C 0.489 175.306 174.900 -0.140 0.000 0.987 37 G CA 0.162 44.927 45.100 -0.559 0.000 0.635 37 G HN 0.681 nan 8.290 nan 0.000 0.520 38 V N -0.651 119.198 119.914 -0.109 0.000 3.051 38 V HA 0.738 4.858 4.120 0.000 0.000 0.306 38 V C 1.343 177.458 176.094 0.035 0.000 1.083 38 V CA -0.686 61.627 62.300 0.022 0.000 1.104 38 V CB 1.502 33.332 31.823 0.012 0.000 1.027 38 V HN 0.630 nan 8.190 nan 0.000 0.483 39 V N 3.383 123.290 119.914 -0.012 0.000 2.655 39 V HA 0.130 4.250 4.120 0.000 0.000 0.300 39 V C 0.031 176.098 176.094 -0.045 0.000 1.044 39 V CA 0.323 62.514 62.300 -0.180 0.000 1.095 39 V CB 0.369 32.092 31.823 -0.167 0.000 0.952 39 V HN 0.811 nan 8.190 nan 0.000 0.485 40 F N 4.037 123.886 119.950 -0.169 0.000 2.404 40 F HA 0.309 4.836 4.527 0.000 0.000 0.354 40 F C 1.213 176.944 175.800 -0.115 0.000 1.122 40 F CA -0.202 57.702 58.000 -0.159 0.000 1.080 40 F CB 1.237 40.136 39.000 -0.168 0.000 1.131 40 F HN 0.564 nan 8.300 nan 0.000 0.471 41 Q N 2.837 122.175 119.800 -0.769 0.000 2.432 41 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 41 Q C 0.472 176.058 176.000 -0.691 0.000 0.945 41 Q CA 0.434 55.901 55.803 -0.561 0.000 0.924 41 Q CB -0.038 28.469 28.738 -0.385 0.000 1.016 41 Q HN 0.820 nan 8.270 nan 0.000 0.503 42 N N 0.711 118.580 118.700 -1.384 0.000 2.721 42 N HA -0.223 4.517 4.740 0.000 0.000 0.249 42 N C 0.162 175.420 175.510 -0.421 0.000 1.072 42 N CA 0.462 53.018 53.050 -0.823 0.000 0.710 42 N CB -0.597 37.635 38.487 -0.425 0.000 0.993 42 N HN 0.268 nan 8.380 nan 0.000 0.547 43 R N -0.019 120.233 120.500 -0.413 0.000 2.152 43 R HA -0.080 4.260 4.340 0.000 0.000 0.232 43 R C 0.978 177.196 176.300 -0.136 0.000 1.117 43 R CA 1.499 57.465 56.100 -0.223 0.000 0.981 43 R CB -0.035 30.152 30.300 -0.188 0.000 0.870 43 R HN 0.574 nan 8.270 nan 0.000 0.451 44 E N -0.809 119.326 120.200 -0.109 0.000 2.489 44 E HA 0.047 4.397 4.350 0.000 0.000 0.193 44 E C 0.735 177.311 176.600 -0.039 0.000 1.057 44 E CA 0.308 56.682 56.400 -0.043 0.000 0.866 44 E CB 0.559 30.265 29.700 0.010 0.000 0.916 44 E HN 0.482 nan 8.360 nan 0.000 0.500 45 G N 1.466 110.222 108.800 -0.074 0.000 2.153 45 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 45 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 45 G C 0.819 175.684 174.900 -0.059 0.000 0.994 45 G CA 0.401 45.456 45.100 -0.075 0.000 0.698 45 G HN 0.280 nan 8.290 nan 0.000 0.521 46 L N -1.057 120.150 121.223 -0.028 0.000 2.156 46 L HA 0.218 4.558 4.340 0.000 0.000 0.208 46 L C 1.849 178.638 176.870 -0.135 0.000 1.095 46 L CA 0.725 55.569 54.840 0.007 0.000 0.770 46 L CB -0.278 41.902 42.059 0.201 0.000 0.914 46 L HN 0.276 nan 8.230 nan 0.000 0.439 47 L N -0.540 120.493 121.223 -0.316 0.000 2.416 47 L HA 0.337 4.677 4.340 0.000 0.000 0.262 47 L C -2.099 174.657 176.870 -0.190 0.000 1.093 47 L CA -2.163 52.402 54.840 -0.458 0.000 0.801 47 L CB 0.274 41.765 42.059 -0.946 0.000 1.191 47 L HN -0.257 nan 8.230 nan 0.000 0.459 48 P HA -0.005 nan 4.420 nan 0.000 0.264 48 P C -0.767 176.469 177.300 -0.106 0.000 1.183 48 P CA -0.172 62.893 63.100 -0.059 0.000 0.763 48 P CB 0.473 32.182 31.700 0.015 0.000 0.807 49 A N 3.767 126.452 122.820 -0.225 0.000 2.522 49 A HA 0.177 4.497 4.320 0.000 0.000 0.256 49 A C -0.161 177.111 177.584 -0.520 0.000 1.086 49 A CA 0.755 52.649 52.037 -0.238 0.000 0.763 49 A CB -0.842 18.044 19.000 -0.191 0.000 1.024 49 A HN 0.655 nan 8.150 nan 0.000 0.502 50 H N 0.285 119.263 119.070 -0.154 0.000 2.941 50 H HA 0.501 5.057 4.556 -0.000 0.000 0.344 50 H C 0.175 175.421 175.328 -0.137 0.000 1.235 50 H CA -0.371 55.501 56.048 -0.293 0.000 1.149 50 H CB 1.426 30.692 29.762 -0.827 0.000 1.885 50 H HN 0.620 nan 8.280 nan 0.000 0.558 51 S N 0.257 115.992 115.700 0.059 0.000 2.579 51 S HA 0.086 4.556 4.470 0.000 0.000 0.275 51 S C -0.127 174.509 174.600 0.059 0.000 1.345 51 S CA -0.492 57.734 58.200 0.043 0.000 1.031 51 S CB 0.386 63.615 63.200 0.049 0.000 0.892 51 S HN 0.519 nan 8.310 nan 0.000 0.529 52 T N 2.084 116.654 114.554 0.027 0.000 2.928 52 T HA 0.439 4.789 4.350 0.000 0.000 0.305 52 T C 1.474 176.184 174.700 0.016 0.000 1.035 52 T CA 0.772 62.879 62.100 0.012 0.000 1.145 52 T CB 0.298 69.157 68.868 -0.015 0.000 0.963 52 T HN 1.111 nan 8.240 nan 0.000 0.545 53 G N 1.692 110.483 108.800 -0.015 0.000 2.213 53 G HA2 -0.307 3.653 3.960 0.000 0.000 0.226 53 G HA3 -0.307 3.653 3.960 0.000 0.000 0.226 53 G C 0.649 175.533 174.900 -0.027 0.000 0.992 53 G CA 0.325 45.398 45.100 -0.046 0.000 0.632 53 G HN 0.761 nan 8.290 nan 0.000 0.511 54 Y N 0.587 120.793 120.300 -0.158 0.000 2.242 54 Y HA 0.330 4.880 4.550 -0.000 0.000 0.291 54 Y C 1.038 176.761 175.900 -0.296 0.000 1.137 54 Y CA 1.461 59.385 58.100 -0.293 0.000 1.181 54 Y CB 0.063 38.204 38.460 -0.533 0.000 0.989 54 Y HN 0.346 nan 8.280 nan 0.000 0.527 55 Y N -0.348 120.022 120.300 0.117 0.000 2.409 55 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 55 Y C -0.610 175.195 175.900 -0.159 0.000 1.033 55 Y CA -0.950 57.233 58.100 0.138 0.000 1.094 55 Y CB 1.202 39.832 38.460 0.284 0.000 1.210 55 Y HN -0.082 nan 8.280 nan 0.000 0.456 56 H N -0.117 119.148 119.070 0.325 0.000 2.747 56 H HA 0.371 4.927 4.556 -0.000 0.000 0.371 56 H C -1.134 174.244 175.328 0.084 0.000 1.161 56 H CA -1.290 54.847 56.048 0.148 0.000 1.167 56 H CB 1.722 31.531 29.762 0.078 0.000 1.732 56 H HN 0.601 nan 8.280 nan 0.000 0.544 57 E N 1.421 121.586 120.200 -0.058 0.000 2.207 57 E HA 0.539 4.889 4.350 0.000 0.000 0.270 57 E C -1.412 174.909 176.600 -0.465 0.000 0.927 57 E CA -0.923 55.427 56.400 -0.083 0.000 0.799 57 E CB 2.028 31.753 29.700 0.041 0.000 1.172 57 E HN 0.468 nan 8.360 nan 0.000 0.404 58 Y N 0.302 120.660 120.300 0.097 0.000 2.457 58 Y HA 0.272 4.822 4.550 -0.000 0.000 0.343 58 Y C -0.107 175.860 175.900 0.112 0.000 0.994 58 Y CA -1.101 57.030 58.100 0.052 0.000 1.031 58 Y CB 2.554 41.036 38.460 0.037 0.000 1.246 58 Y HN 0.447 nan 8.280 nan 0.000 0.449 59 T N 2.784 117.491 114.554 0.254 0.000 2.901 59 T HA 0.325 4.675 4.350 0.000 0.000 0.301 59 T C -0.295 174.554 174.700 0.248 0.000 1.012 59 T CA -0.341 61.881 62.100 0.203 0.000 1.135 59 T CB 0.470 69.462 68.868 0.207 0.000 0.936 59 T HN 0.311 nan 8.240 nan 0.000 0.539 60 V N 4.882 124.909 119.914 0.187 0.000 2.347 60 V HA 0.324 4.444 4.120 0.000 0.000 0.280 60 V C 0.495 176.676 176.094 0.144 0.000 1.021 60 V CA -0.808 61.606 62.300 0.191 0.000 0.847 60 V CB 1.021 32.986 31.823 0.238 0.000 0.990 60 V HN 0.787 nan 8.190 nan 0.000 0.444 61 I N 3.881 124.544 120.570 0.156 0.000 2.710 61 I HA 0.059 4.229 4.170 0.000 0.000 0.286 61 I C 0.754 176.922 176.117 0.084 0.000 1.181 61 I CA 0.718 62.101 61.300 0.138 0.000 1.430 61 I CB 0.786 38.875 38.000 0.149 0.000 1.367 61 I HN 0.545 nan 8.210 nan 0.000 0.577 62 T N 7.775 122.365 114.554 0.060 0.000 2.733 62 T HA 0.284 4.634 4.350 0.000 0.000 0.294 62 T C -2.270 172.450 174.700 0.034 0.000 0.956 62 T CA -1.185 60.936 62.100 0.034 0.000 0.987 62 T CB 0.832 69.706 68.868 0.010 0.000 0.920 62 T HN 0.320 nan 8.240 nan 0.000 0.470 63 P HA 0.226 nan 4.420 nan 0.000 0.264 63 P C 1.033 178.344 177.300 0.017 0.000 1.193 63 P CA 0.517 63.630 63.100 0.022 0.000 0.763 63 P CB 0.278 31.985 31.700 0.011 0.000 0.810 64 G N 1.550 110.362 108.800 0.020 0.000 2.162 64 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 64 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 64 G C 0.353 175.261 174.900 0.015 0.000 0.976 64 G CA 0.264 45.373 45.100 0.015 0.000 0.655 64 G HN 0.796 nan 8.290 nan 0.000 0.533 65 S N 0.552 116.265 115.700 0.021 0.000 2.508 65 S HA 0.680 5.150 4.470 0.000 0.000 0.284 65 S C -0.478 174.140 174.600 0.031 0.000 1.192 65 S CA -0.601 57.608 58.200 0.015 0.000 1.070 65 S CB 1.579 64.783 63.200 0.006 0.000 1.004 65 S HN 0.141 nan 8.310 nan 0.000 0.493 66 P HA 0.191 nan 4.420 nan 0.000 0.261 66 P C 0.249 177.576 177.300 0.044 0.000 1.268 66 P CA 0.108 63.229 63.100 0.036 0.000 0.833 66 P CB 0.006 31.719 31.700 0.022 0.000 1.231 67 T N -3.990 110.575 114.554 0.017 0.000 2.883 67 T HA 0.435 4.785 4.350 0.000 0.000 0.284 67 T C 1.108 175.772 174.700 -0.060 0.000 1.041 67 T CA -0.803 61.289 62.100 -0.013 0.000 1.007 67 T CB 1.662 70.499 68.868 -0.052 0.000 1.220 67 T HN -0.304 nan 8.240 nan 0.000 0.552 68 R N -0.078 120.298 120.500 -0.207 0.000 2.237 68 R HA 0.272 4.612 4.340 0.000 0.000 0.219 68 R C 1.557 177.734 176.300 -0.206 0.000 1.080 68 R CA 1.059 56.925 56.100 -0.389 0.000 0.995 68 R CB -1.011 28.945 30.300 -0.574 0.000 0.875 68 R HN 1.043 nan 8.270 nan 0.000 0.462 69 G N -0.815 107.894 108.800 -0.151 0.000 2.645 69 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 69 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 69 G C 0.172 174.975 174.900 -0.160 0.000 1.322 69 G CA -0.138 44.888 45.100 -0.124 0.000 0.898 69 G HN 0.361 nan 8.290 nan 0.000 0.573 70 A N -0.595 122.138 122.820 -0.144 0.000 2.469 70 A HA 0.562 4.882 4.320 0.000 0.000 0.245 70 A C 1.092 178.548 177.584 -0.213 0.000 1.221 70 A CA 0.562 52.494 52.037 -0.175 0.000 0.946 70 A CB 0.291 19.196 19.000 -0.158 0.000 1.049 70 A HN 0.613 nan 8.150 nan 0.000 0.529 71 R N 0.967 121.374 120.500 -0.154 0.000 2.349 71 R HA 0.633 4.973 4.340 0.000 0.000 0.299 71 R C -0.585 175.652 176.300 -0.105 0.000 1.027 71 R CA -0.292 55.712 56.100 -0.160 0.000 0.958 71 R CB 0.840 31.140 30.300 0.000 0.000 1.047 71 R HN 0.175 nan 8.270 nan 0.000 0.468 72 R N 2.289 122.700 120.500 -0.148 0.000 2.707 72 R HA 0.449 4.789 4.340 0.000 0.000 0.272 72 R C -0.871 175.525 176.300 0.161 0.000 1.011 72 R CA -0.920 55.194 56.100 0.024 0.000 0.893 72 R CB 1.558 31.845 30.300 -0.021 0.000 1.233 72 R HN 0.446 nan 8.270 nan 0.000 0.464 73 I N 3.059 123.806 120.570 0.295 0.000 2.377 73 I HA 0.376 4.546 4.170 0.000 0.000 0.293 73 I C 0.030 176.369 176.117 0.370 0.000 0.987 73 I CA -0.806 60.715 61.300 0.367 0.000 1.185 73 I CB 1.472 39.690 38.000 0.364 0.000 1.341 73 I HN 0.342 nan 8.210 nan 0.000 0.455 74 I N 5.385 126.164 120.570 0.348 0.000 2.404 74 I HA 0.276 4.446 4.170 0.000 0.000 0.293 74 I C 0.586 176.977 176.117 0.456 0.000 0.992 74 I CA -0.408 61.073 61.300 0.303 0.000 1.149 74 I CB 1.821 39.838 38.000 0.029 0.000 1.315 74 I HN 0.559 nan 8.210 nan 0.000 0.446 75 T N 2.212 117.066 114.554 0.499 0.000 2.895 75 T HA 0.815 5.165 4.350 0.000 0.000 0.283 75 T C 0.144 175.129 174.700 0.475 0.000 1.014 75 T CA -0.711 61.658 62.100 0.448 0.000 1.037 75 T CB 2.090 71.191 68.868 0.388 0.000 1.006 75 T HN 0.708 nan 8.240 nan 0.000 0.468 76 G N 0.220 109.220 108.800 0.333 0.000 2.601 76 G HA2 0.379 4.339 3.960 0.000 0.000 0.317 76 G HA3 0.379 4.339 3.960 0.000 0.000 0.317 76 G C 0.382 175.032 174.900 -0.418 0.000 1.246 76 G CA -0.745 44.331 45.100 -0.040 0.000 1.012 76 G HN 0.786 nan 8.290 nan 0.000 0.494 77 Q N -0.927 118.138 119.800 -1.225 0.000 2.224 77 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 77 Q C 0.877 176.608 176.000 -0.448 0.000 0.970 77 Q CA 0.754 56.083 55.803 -0.791 0.000 0.865 77 Q CB 0.069 28.242 28.738 -0.942 0.000 0.922 77 Q HN 0.509 nan 8.270 nan 0.000 0.445 78 Q N -0.212 119.416 119.800 -0.286 0.000 2.327 78 Q HA 0.002 4.342 4.340 0.000 0.000 0.254 78 Q C -0.897 175.163 176.000 0.100 0.000 0.952 78 Q CA -0.327 55.417 55.803 -0.098 0.000 0.884 78 Q CB 0.499 29.260 28.738 0.038 0.000 1.224 78 Q HN 0.276 nan 8.270 nan 0.000 0.422 79 W N 2.477 123.742 121.300 -0.058 0.000 2.409 79 W HA -0.177 4.483 4.660 0.000 0.000 0.338 79 W C 0.727 177.210 176.519 -0.060 0.000 1.273 79 W CA 0.035 57.338 57.345 -0.070 0.000 1.299 79 W CB 0.370 29.784 29.460 -0.076 0.000 1.192 79 W HN 0.704 nan 8.180 nan 0.000 0.565 80 Q N 0.105 120.018 119.800 0.189 0.000 2.450 80 Q HA -0.306 4.034 4.340 0.000 0.000 0.255 80 Q C -0.142 175.988 176.000 0.216 0.000 1.003 80 Q CA 1.052 56.874 55.803 0.033 0.000 1.097 80 Q CB -1.405 27.225 28.738 -0.180 0.000 1.544 80 Q HN 0.659 nan 8.270 nan 0.000 0.531 81 E N 1.439 121.749 120.200 0.183 0.000 2.001 81 E HA 0.123 4.473 4.350 0.000 0.000 0.279 81 E C -0.760 175.875 176.600 0.058 0.000 1.045 81 E CA -0.075 56.382 56.400 0.095 0.000 0.833 81 E CB 0.523 30.308 29.700 0.141 0.000 1.077 81 E HN 0.060 nan 8.360 nan 0.000 0.397 82 D N 3.576 123.936 120.400 -0.067 0.000 2.738 82 D HA 0.256 4.896 4.640 0.000 0.000 0.237 82 D C -1.145 175.036 176.300 -0.199 0.000 1.123 82 D CA -0.378 53.637 54.000 0.024 0.000 0.856 82 D CB 1.375 42.317 40.800 0.236 0.000 1.552 82 D HN 0.358 nan 8.370 nan 0.000 0.480 83 Y N 0.420 120.858 120.300 0.231 0.000 2.425 83 Y HA 0.343 4.893 4.550 -0.000 0.000 0.344 83 Y C -0.684 175.413 175.900 0.328 0.000 0.969 83 Y CA -1.131 57.106 58.100 0.229 0.000 1.052 83 Y CB 1.945 40.461 38.460 0.094 0.000 1.215 83 Y HN 0.317 nan 8.280 nan 0.000 0.451 84 Y N 1.754 122.255 120.300 0.335 0.000 2.360 84 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 84 Y C -0.341 175.675 175.900 0.195 0.000 1.039 84 Y CA -0.422 57.810 58.100 0.220 0.000 1.109 84 Y CB 1.651 40.176 38.460 0.108 0.000 1.201 84 Y HN 0.653 nan 8.280 nan 0.000 0.458 85 T N 3.954 118.144 114.554 -0.607 0.000 2.876 85 T HA 0.657 5.007 4.350 0.000 0.000 0.289 85 T C -0.222 173.892 174.700 -0.976 0.000 1.014 85 T CA -0.111 61.555 62.100 -0.722 0.000 0.986 85 T CB 1.271 69.716 68.868 -0.705 0.000 1.021 85 T HN 0.804 nan 8.240 nan 0.000 0.458 86 A N 2.973 125.388 122.820 -0.676 0.000 2.503 86 A HA 0.381 4.701 4.320 0.000 0.000 0.263 86 A C 0.417 177.830 177.584 -0.286 0.000 1.258 86 A CA 0.043 51.815 52.037 -0.441 0.000 0.936 86 A CB 0.055 18.921 19.000 -0.224 0.000 1.070 86 A HN 0.815 nan 8.150 nan 0.000 0.522 87 D N -2.333 117.869 120.400 -0.329 0.000 2.865 87 D HA 0.046 4.686 4.640 0.000 0.000 0.347 87 D C 0.144 176.304 176.300 -0.234 0.000 1.498 87 D CA -0.259 53.603 54.000 -0.230 0.000 0.787 87 D CB -1.616 39.071 40.800 -0.188 0.000 1.190 87 D HN 0.329 nan 8.370 nan 0.000 0.445 88 H N 1.322 120.095 119.070 -0.495 0.000 2.604 88 H HA -0.306 4.250 4.556 0.000 0.000 0.321 88 H C -0.643 174.330 175.328 -0.591 0.000 1.132 88 H CA 1.334 56.972 56.048 -0.684 0.000 1.129 88 H CB -1.315 28.217 29.762 -0.383 0.000 1.526 88 H HN 0.402 nan 8.280 nan 0.000 0.415 89 Y N -4.004 115.995 120.300 -0.502 0.000 4.786 89 Y HA -0.330 4.220 4.550 0.000 0.000 0.243 89 Y C 1.592 177.203 175.900 -0.481 0.000 1.027 89 Y CA 1.030 58.748 58.100 -0.637 0.000 2.052 89 Y CB -2.144 36.142 38.460 -0.290 0.000 1.578 89 Y HN 0.454 nan 8.280 nan 0.000 0.655 90 A N -0.093 122.551 122.820 -0.294 0.000 2.016 90 A HA 0.375 4.695 4.320 0.000 0.000 0.217 90 A C 1.247 178.708 177.584 -0.206 0.000 1.162 90 A CA 1.253 53.188 52.037 -0.170 0.000 0.662 90 A CB -0.049 18.881 19.000 -0.117 0.000 0.812 90 A HN 0.862 nan 8.150 nan 0.000 0.450 91 S N -2.226 113.246 115.700 -0.379 0.000 2.556 91 S HA 0.782 5.252 4.470 0.000 0.000 0.271 91 S C -1.063 173.243 174.600 -0.489 0.000 1.135 91 S CA -0.758 57.275 58.200 -0.280 0.000 0.858 91 S CB 1.169 64.292 63.200 -0.128 0.000 1.114 91 S HN 0.156 nan 8.310 nan 0.000 0.468 92 F N 0.055 120.000 119.950 -0.009 0.000 2.599 92 F HA 0.708 5.235 4.527 0.000 0.000 0.311 92 F C 0.374 176.231 175.800 0.095 0.000 1.076 92 F CA -0.805 57.210 58.000 0.025 0.000 0.937 92 F CB 2.482 41.478 39.000 -0.007 0.000 1.282 92 F HN 0.494 nan 8.300 nan 0.000 0.460 93 R N 0.766 121.503 120.500 0.395 0.000 2.686 93 R HA 0.528 4.868 4.340 0.000 0.000 0.283 93 R C -1.159 175.362 176.300 0.368 0.000 0.978 93 R CA -1.318 54.974 56.100 0.320 0.000 0.897 93 R CB 2.552 32.986 30.300 0.224 0.000 1.192 93 R HN 0.503 nan 8.270 nan 0.000 0.457 94 R N 1.713 122.390 120.500 0.295 0.000 2.389 94 R HA 0.174 4.514 4.340 0.000 0.000 0.295 94 R C -0.858 175.439 176.300 -0.005 0.000 1.075 94 R CA -0.122 56.039 56.100 0.102 0.000 1.005 94 R CB 0.788 31.137 30.300 0.081 0.000 0.987 94 R HN 0.331 nan 8.270 nan 0.000 0.452 95 V N 4.709 124.552 119.914 -0.118 0.000 2.530 95 V HA 0.128 4.248 4.120 0.000 0.000 0.282 95 V C 0.031 175.931 176.094 -0.323 0.000 1.048 95 V CA -0.159 61.996 62.300 -0.242 0.000 0.997 95 V CB 1.179 32.758 31.823 -0.406 0.000 0.987 95 V HN 0.759 nan 8.190 nan 0.000 0.477 96 D N 3.405 123.641 120.400 -0.273 0.000 2.441 96 D HA 0.302 4.942 4.640 0.000 0.000 0.231 96 D C 0.368 176.558 176.300 -0.183 0.000 1.073 96 D CA -0.460 53.452 54.000 -0.146 0.000 0.850 96 D CB 0.990 41.768 40.800 -0.037 0.000 1.062 96 D HN 0.340 nan 8.370 nan 0.000 0.524 97 F N 2.092 122.047 119.950 0.007 0.000 2.502 97 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 97 F C 2.363 178.127 175.800 -0.059 0.000 1.111 97 F CA 0.454 58.414 58.000 -0.067 0.000 1.445 97 F CB -0.041 38.872 39.000 -0.146 0.000 1.081 97 F HN 0.516 nan 8.300 nan 0.000 0.558 98 A N -0.988 121.902 122.820 0.116 0.000 2.238 98 A HA 0.199 4.519 4.320 0.000 0.000 0.208 98 A C 0.815 178.432 177.584 0.056 0.000 1.177 98 A CA 0.548 52.627 52.037 0.070 0.000 0.804 98 A CB -1.283 17.752 19.000 0.058 0.000 0.823 98 A HN 0.407 nan 8.150 nan 0.000 0.482 99 c N 0.000 118.638 118.600 0.064 0.000 2.653 99 c HA 0.000 4.570 4.570 0.000 0.000 0.325 99 c CA 0.000 56.365 56.329 0.060 0.000 1.963 99 c CB 0.000 42.533 42.510 0.039 0.000 2.134 99 c HN 0.000 nan 8.230 nan 0.000 0.568