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 1utx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNTPLEDI FQWQPE 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 I N 3.390 124.025 120.570 0.107 0.000 2.382 2 I HA 0.577 4.747 4.170 -0.001 0.000 0.285 2 I C -0.545 175.643 176.117 0.118 0.000 1.007 2 I CA -0.939 60.465 61.300 0.173 0.000 1.142 2 I CB 1.295 39.445 38.000 0.250 0.000 1.289 2 I HN 0.768 nan 8.210 nan 0.000 0.453 3 I N 6.414 127.036 120.570 0.086 0.000 2.529 3 I HA 0.094 4.264 4.170 -0.001 0.000 0.284 3 I C 0.459 176.615 176.117 0.065 0.000 1.082 3 I CA 0.249 61.579 61.300 0.051 0.000 1.406 3 I CB 0.277 38.285 38.000 0.014 0.000 1.405 3 I HN 0.521 nan 8.210 nan 0.000 0.548 4 N N 5.541 124.253 118.700 0.019 0.000 2.479 4 N HA 0.249 4.988 4.740 -0.001 0.000 0.261 4 N C -0.624 174.812 175.510 -0.124 0.000 0.979 4 N CA -0.417 52.599 53.050 -0.056 0.000 0.930 4 N CB 0.851 39.358 38.487 0.033 0.000 1.172 4 N HN 0.458 nan 8.380 nan 0.000 0.499 5 N N 3.373 121.947 118.700 -0.211 0.000 2.238 5 N HA 0.016 4.755 4.740 -0.001 0.000 0.222 5 N C 1.271 176.671 175.510 -0.183 0.000 1.133 5 N CA -0.222 52.732 53.050 -0.160 0.000 0.854 5 N CB 0.573 38.983 38.487 -0.128 0.000 1.041 5 N HN 0.467 nan 8.380 nan 0.000 0.510 6 L N 1.610 122.688 121.223 -0.242 0.000 2.017 6 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 6 L C 2.231 179.042 176.870 -0.097 0.000 1.073 6 L CA 1.918 56.638 54.840 -0.199 0.000 0.745 6 L CB -0.380 41.567 42.059 -0.187 0.000 0.894 6 L HN 0.009 nan 8.230 nan 0.000 0.432 7 K N -1.134 119.221 120.400 -0.074 0.000 2.026 7 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 7 K C 2.090 178.665 176.600 -0.043 0.000 1.048 7 K CA 1.577 57.837 56.287 -0.045 0.000 0.929 7 K CB -0.237 32.240 32.500 -0.038 0.000 0.713 7 K HN 0.233 nan 8.250 nan 0.000 0.439 8 L N 1.425 122.618 121.223 -0.051 0.000 2.012 8 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 8 L C 2.133 178.978 176.870 -0.041 0.000 1.073 8 L CA 1.597 56.412 54.840 -0.043 0.000 0.748 8 L CB -0.573 41.458 42.059 -0.046 0.000 0.891 8 L HN 0.279 nan 8.230 nan 0.000 0.431 9 I N -1.349 119.189 120.570 -0.053 0.000 2.202 9 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 9 I C 2.705 178.804 176.117 -0.030 0.000 1.091 9 I CA 0.993 62.266 61.300 -0.045 0.000 1.368 9 I CB -0.325 37.639 38.000 -0.061 0.000 1.058 9 I HN 0.232 nan 8.210 nan 0.000 0.410 10 R N 1.099 121.582 120.500 -0.029 0.000 2.091 10 R HA -0.223 4.117 4.340 -0.001 0.000 0.238 10 R C 2.127 178.420 176.300 -0.012 0.000 1.136 10 R CA 1.859 57.951 56.100 -0.013 0.000 0.959 10 R CB -0.143 30.152 30.300 -0.009 0.000 0.856 10 R HN 0.398 nan 8.270 nan 0.000 0.437 11 E N -0.287 119.903 120.200 -0.017 0.000 2.106 11 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 11 E C 2.306 178.898 176.600 -0.013 0.000 0.984 11 E CA 1.679 58.071 56.400 -0.014 0.000 0.806 11 E CB 0.000 29.691 29.700 -0.016 0.000 0.750 11 E HN 0.431 nan 8.360 nan 0.000 0.458 12 K N 1.651 122.042 120.400 -0.016 0.000 2.148 12 K HA -0.134 4.186 4.320 -0.001 0.000 0.204 12 K C 1.708 178.302 176.600 -0.011 0.000 1.050 12 K CA 1.456 57.735 56.287 -0.014 0.000 0.942 12 K CB -0.520 31.970 32.500 -0.017 0.000 0.724 12 K HN 0.030 nan 8.250 nan 0.000 0.446 13 K N -0.043 120.351 120.400 -0.010 0.000 2.444 13 K HA -0.001 4.318 4.320 -0.001 0.000 0.193 13 K C -0.126 176.472 176.600 -0.004 0.000 1.024 13 K CA 0.178 56.461 56.287 -0.007 0.000 1.077 13 K CB 0.368 32.865 32.500 -0.006 0.000 0.833 13 K HN 0.144 nan 8.250 nan 0.000 0.517 14 K N 0.518 120.915 120.400 -0.005 0.000 3.148 14 K HA -0.169 4.151 4.320 -0.001 0.000 0.267 14 K C -0.267 176.332 176.600 -0.002 0.000 0.996 14 K CA 0.844 57.129 56.287 -0.004 0.000 0.737 14 K CB -2.451 30.046 32.500 -0.004 0.000 1.308 14 K HN 0.352 nan 8.250 nan 0.000 0.470 15 I N 1.259 121.829 120.570 -0.000 0.000 2.354 15 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 15 I C 1.000 177.117 176.117 0.000 0.000 0.989 15 I CA -0.513 60.788 61.300 0.002 0.000 1.188 15 I CB 1.902 39.908 38.000 0.009 0.000 1.342 15 I HN 0.409 nan 8.210 nan 0.000 0.457 16 S N 4.350 120.049 115.700 -0.002 0.000 2.593 16 S HA 0.141 4.610 4.470 -0.001 0.000 0.269 16 S C 0.806 175.406 174.600 -0.001 0.000 1.334 16 S CA -0.471 57.727 58.200 -0.002 0.000 1.015 16 S CB 1.260 64.459 63.200 -0.003 0.000 0.912 16 S HN 0.696 nan 8.310 nan 0.000 0.541 17 Q N 0.796 120.597 119.800 0.002 0.000 2.152 17 Q HA -0.124 4.216 4.340 -0.001 0.000 0.206 17 Q C 2.304 178.305 176.000 0.003 0.000 0.985 17 Q CA 1.789 57.596 55.803 0.007 0.000 0.863 17 Q CB -0.343 28.401 28.738 0.010 0.000 0.904 17 Q HN 0.801 nan 8.270 nan 0.000 0.422 18 S N 0.341 116.041 115.700 -0.001 0.000 2.368 18 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 18 S C 1.614 176.204 174.600 -0.016 0.000 1.029 18 S CA 1.189 59.386 58.200 -0.006 0.000 0.988 18 S CB -0.020 63.177 63.200 -0.005 0.000 0.838 18 S HN 0.359 nan 8.310 nan 0.000 0.462 19 E N 0.550 120.740 120.200 -0.018 0.000 2.072 19 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 19 E C 2.025 178.593 176.600 -0.052 0.000 0.985 19 E CA 0.796 57.178 56.400 -0.031 0.000 0.801 19 E CB -0.177 29.510 29.700 -0.021 0.000 0.750 19 E HN 0.249 nan 8.360 nan 0.000 0.452 20 L N 1.044 122.246 121.223 -0.034 0.000 2.027 20 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 20 L C 2.193 179.031 176.870 -0.054 0.000 1.074 20 L CA 1.978 56.795 54.840 -0.038 0.000 0.745 20 L CB -0.733 41.332 42.059 0.010 0.000 0.898 20 L HN 0.062 nan 8.230 nan 0.000 0.433 21 A N -0.423 122.383 122.820 -0.025 0.000 1.908 21 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 21 A C 2.451 180.007 177.584 -0.046 0.000 1.181 21 A CA 1.988 54.014 52.037 -0.017 0.000 0.627 21 A CB -1.186 17.815 19.000 0.002 0.000 0.818 21 A HN 0.591 nan 8.150 nan 0.000 0.445 22 A N -0.342 122.441 122.820 -0.061 0.000 1.898 22 A HA -0.013 4.306 4.320 -0.001 0.000 0.216 22 A C 2.143 179.648 177.584 -0.132 0.000 1.181 22 A CA 1.450 53.443 52.037 -0.073 0.000 0.620 22 A CB -0.596 18.369 19.000 -0.059 0.000 0.819 22 A HN 0.474 nan 8.150 nan 0.000 0.442 23 L N -0.827 120.256 121.223 -0.233 0.000 2.083 23 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 23 L C 2.195 178.806 176.870 -0.431 0.000 1.083 23 L CA 0.951 55.500 54.840 -0.486 0.000 0.752 23 L CB -0.374 41.138 42.059 -0.912 0.000 0.899 23 L HN 0.349 nan 8.230 nan 0.000 0.433 24 L N -0.969 120.119 121.223 -0.225 0.000 2.509 24 L HA 0.022 4.361 4.340 -0.001 0.000 0.222 24 L C 0.381 177.242 176.870 -0.013 0.000 1.123 24 L CA 0.064 54.872 54.840 -0.052 0.000 0.856 24 L CB -0.209 41.864 42.059 0.023 0.000 0.985 24 L HN 0.227 nan 8.230 nan 0.000 0.456 25 E N 0.227 120.405 120.200 -0.037 0.000 2.320 25 E HA -0.180 4.169 4.350 -0.001 0.000 0.234 25 E C -0.476 176.124 176.600 0.000 0.000 1.183 25 E CA 0.384 56.775 56.400 -0.015 0.000 0.713 25 E CB -1.623 28.073 29.700 -0.006 0.000 1.226 25 E HN 0.405 nan 8.360 nan 0.000 0.382 26 V N -3.509 116.408 119.914 0.004 0.000 3.126 26 V HA 0.699 4.819 4.120 -0.001 0.000 0.314 26 V C 0.416 176.519 176.094 0.016 0.000 1.138 26 V CA -0.564 61.745 62.300 0.016 0.000 1.034 26 V CB 2.092 33.936 31.823 0.035 0.000 1.075 26 V HN 0.147 nan 8.190 nan 0.000 0.442 27 S N 0.602 116.315 115.700 0.022 0.000 2.560 27 S HA 0.173 4.642 4.470 -0.001 0.000 0.284 27 S C 1.192 175.814 174.600 0.037 0.000 1.327 27 S CA 0.353 58.568 58.200 0.025 0.000 1.055 27 S CB 0.366 63.583 63.200 0.028 0.000 0.868 27 S HN 0.972 nan 8.310 nan 0.000 0.506 28 R N 2.563 123.081 120.500 0.029 0.000 2.105 28 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 28 R C 2.118 178.447 176.300 0.049 0.000 1.135 28 R CA 1.963 58.083 56.100 0.032 0.000 0.967 28 R CB -0.318 29.994 30.300 0.020 0.000 0.861 28 R HN 0.808 nan 8.270 nan 0.000 0.442 29 Q N -0.862 118.971 119.800 0.055 0.000 2.135 29 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 29 Q C 1.881 177.961 176.000 0.133 0.000 0.981 29 Q CA 2.104 57.954 55.803 0.078 0.000 0.856 29 Q CB -0.030 28.753 28.738 0.074 0.000 0.902 29 Q HN 0.397 nan 8.270 nan 0.000 0.425 30 T N 1.232 115.869 114.554 0.138 0.000 2.777 30 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 30 T C 1.844 176.667 174.700 0.204 0.000 1.040 30 T CA 0.704 62.934 62.100 0.215 0.000 1.141 30 T CB -0.010 68.936 68.868 0.130 0.000 0.868 30 T HN 0.144 nan 8.240 nan 0.000 0.444 31 I N 2.103 122.747 120.570 0.123 0.000 2.226 31 I HA -0.127 4.043 4.170 -0.001 0.000 0.245 31 I C 2.388 178.545 176.117 0.066 0.000 1.100 31 I CA 1.296 62.654 61.300 0.097 0.000 1.374 31 I CB -1.329 36.711 38.000 0.066 0.000 1.057 31 I HN 0.256 nan 8.210 nan 0.000 0.413 32 N N 1.242 119.972 118.700 0.050 0.000 2.120 32 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 32 N C 1.996 177.487 175.510 -0.031 0.000 1.024 32 N CA 1.768 54.827 53.050 0.015 0.000 0.852 32 N CB -0.406 38.093 38.487 0.020 0.000 1.003 32 N HN 0.317 nan 8.380 nan 0.000 0.424 33 G N 0.439 109.218 108.800 -0.034 0.000 2.418 33 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 33 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 33 G C 1.586 176.212 174.900 -0.457 0.000 1.158 33 G CA 0.896 45.811 45.100 -0.309 0.000 0.771 33 G HN 0.370 nan 8.290 nan 0.000 0.545 34 I N 0.509 120.976 120.570 -0.172 0.000 2.226 34 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 34 I C 2.736 178.846 176.117 -0.010 0.000 1.100 34 I CA 1.191 62.473 61.300 -0.029 0.000 1.374 34 I CB -0.249 37.859 38.000 0.179 0.000 1.057 34 I HN 0.229 nan 8.210 nan 0.000 0.413 35 E N 0.926 121.117 120.200 -0.015 0.000 2.160 35 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 35 E C 1.549 178.121 176.600 -0.046 0.000 0.991 35 E CA 1.001 57.386 56.400 -0.026 0.000 0.810 35 E CB -0.034 29.654 29.700 -0.021 0.000 0.742 35 E HN 0.483 nan 8.360 nan 0.000 0.466 36 K N 0.503 120.856 120.400 -0.078 0.000 2.437 36 K HA 0.049 4.369 4.320 -0.001 0.000 0.198 36 K C 0.143 176.688 176.600 -0.092 0.000 1.024 36 K CA -0.083 56.157 56.287 -0.078 0.000 1.148 36 K CB 0.194 32.646 32.500 -0.081 0.000 0.860 36 K HN -0.019 nan 8.250 nan 0.000 0.515 37 N N 1.491 120.134 118.700 -0.095 0.000 2.747 37 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 37 N C 0.139 175.579 175.510 -0.118 0.000 1.107 37 N CA 0.761 53.770 53.050 -0.067 0.000 0.707 37 N CB -0.729 37.750 38.487 -0.015 0.000 1.054 37 N HN 0.290 nan 8.380 nan 0.000 0.555 38 K N -1.210 119.018 120.400 -0.286 0.000 2.167 38 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 38 K C 0.210 176.703 176.600 -0.179 0.000 1.052 38 K CA 1.448 57.556 56.287 -0.298 0.000 0.956 38 K CB 0.105 32.314 32.500 -0.486 0.000 0.735 38 K HN 0.622 nan 8.250 nan 0.000 0.451 39 Y N -2.085 118.244 120.300 0.047 0.000 2.702 39 Y HA 0.335 4.884 4.550 -0.001 0.000 0.336 39 Y C -1.417 174.510 175.900 0.045 0.000 1.203 39 Y CA -1.595 56.527 58.100 0.038 0.000 1.072 39 Y CB 0.644 39.119 38.460 0.025 0.000 1.327 39 Y HN -0.243 nan 8.280 nan 0.000 0.456 40 N N 2.403 121.248 118.700 0.241 0.000 2.456 40 N HA 0.585 5.325 4.740 -0.001 0.000 0.296 40 N C -2.722 172.842 175.510 0.090 0.000 1.102 40 N CA -1.731 51.385 53.050 0.110 0.000 0.924 40 N CB 1.178 39.671 38.487 0.010 0.000 1.186 40 N HN 0.457 nan 8.380 nan 0.000 0.492 41 P HA 0.074 nan 4.420 nan 0.000 0.274 41 P C -0.426 176.828 177.300 -0.077 0.000 1.246 41 P CA -0.469 62.621 63.100 -0.016 0.000 0.795 41 P CB 0.599 32.282 31.700 -0.028 0.000 1.006 42 S N 0.636 116.306 115.700 -0.051 0.000 2.580 42 S HA -0.048 4.421 4.470 -0.001 0.000 0.266 42 S C 1.308 175.859 174.600 -0.082 0.000 1.354 42 S CA -0.505 57.659 58.200 -0.060 0.000 1.008 42 S CB -0.130 63.046 63.200 -0.039 0.000 0.898 42 S HN 0.436 nan 8.310 nan 0.000 0.555 43 L N 0.994 122.170 121.223 -0.078 0.000 2.012 43 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 43 L C 2.816 179.661 176.870 -0.042 0.000 1.073 43 L CA 2.329 57.124 54.840 -0.076 0.000 0.748 43 L CB -1.297 40.724 42.059 -0.063 0.000 0.891 43 L HN 0.995 nan 8.230 nan 0.000 0.431 44 Q N -1.200 118.582 119.800 -0.029 0.000 2.084 44 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 44 Q C 2.218 178.227 176.000 0.013 0.000 0.978 44 Q CA 2.067 57.864 55.803 -0.011 0.000 0.844 44 Q CB -0.299 28.432 28.738 -0.013 0.000 0.898 44 Q HN 0.515 nan 8.270 nan 0.000 0.426 45 L N 0.324 121.555 121.223 0.014 0.000 2.093 45 L HA -0.027 4.313 4.340 -0.001 0.000 0.208 45 L C 2.116 179.033 176.870 0.079 0.000 1.085 45 L CA 2.101 56.971 54.840 0.050 0.000 0.755 45 L CB -0.856 41.229 42.059 0.043 0.000 0.904 45 L HN 0.250 nan 8.230 nan 0.000 0.435 46 A N -0.550 122.283 122.820 0.022 0.000 1.902 46 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 46 A C 2.261 179.928 177.584 0.137 0.000 1.181 46 A CA 1.890 53.958 52.037 0.051 0.000 0.623 46 A CB -0.834 18.059 19.000 -0.178 0.000 0.818 46 A HN 0.495 nan 8.150 nan 0.000 0.443 47 L N -0.819 120.451 121.223 0.080 0.000 2.093 47 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 47 L C 2.553 179.494 176.870 0.119 0.000 1.085 47 L CA 1.538 56.430 54.840 0.086 0.000 0.755 47 L CB -0.347 41.733 42.059 0.035 0.000 0.904 47 L HN 0.351 nan 8.230 nan 0.000 0.435 48 K N 0.117 120.592 120.400 0.125 0.000 2.097 48 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 48 K C 2.065 178.859 176.600 0.323 0.000 1.050 48 K CA 1.202 57.607 56.287 0.198 0.000 0.938 48 K CB -0.137 32.489 32.500 0.210 0.000 0.718 48 K HN 0.232 nan 8.250 nan 0.000 0.442 49 I N 1.067 121.801 120.570 0.273 0.000 2.179 49 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 49 I C 2.497 178.752 176.117 0.230 0.000 1.088 49 I CA 1.202 62.666 61.300 0.274 0.000 1.357 49 I CB -0.355 37.812 38.000 0.279 0.000 1.051 49 I HN 0.152 nan 8.210 nan 0.000 0.409 50 A N -0.035 122.909 122.820 0.208 0.000 1.933 50 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 50 A C 2.287 179.932 177.584 0.102 0.000 1.175 50 A CA 1.568 53.692 52.037 0.145 0.000 0.628 50 A CB -1.036 18.052 19.000 0.148 0.000 0.814 50 A HN 0.549 nan 8.150 nan 0.000 0.444 51 Y N -1.079 119.206 120.300 -0.026 0.000 2.114 51 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 51 Y C 2.134 177.912 175.900 -0.204 0.000 1.143 51 Y CA 2.153 60.156 58.100 -0.162 0.000 1.135 51 Y CB -0.412 37.870 38.460 -0.297 0.000 0.980 51 Y HN 0.373 nan 8.280 nan 0.000 0.499 52 Y N -0.387 119.963 120.300 0.082 0.000 2.439 52 Y HA -0.075 4.475 4.550 0.001 0.000 0.292 52 Y C 1.801 177.668 175.900 -0.054 0.000 1.130 52 Y CA 0.681 58.774 58.100 -0.012 0.000 1.254 52 Y CB 0.047 38.574 38.460 0.111 0.000 1.000 52 Y HN 0.136 nan 8.280 nan 0.000 0.554 53 L N -0.023 121.251 121.223 0.084 0.000 2.607 53 L HA 0.036 4.376 4.340 -0.001 0.000 0.228 53 L C 0.127 176.981 176.870 -0.026 0.000 1.123 53 L CA 0.087 54.947 54.840 0.033 0.000 0.890 53 L CB -0.234 41.851 42.059 0.043 0.000 1.103 53 L HN 0.278 nan 8.230 nan 0.000 0.468 54 N N 1.205 119.853 118.700 -0.087 0.000 2.714 54 N HA -0.147 4.593 4.740 -0.001 0.000 0.252 54 N C -0.315 175.165 175.510 -0.050 0.000 1.014 54 N CA 1.119 54.106 53.050 -0.106 0.000 0.735 54 N CB -1.262 37.159 38.487 -0.110 0.000 0.924 54 N HN 0.264 nan 8.380 nan 0.000 0.540 55 T N 0.386 114.926 114.554 -0.023 0.000 2.916 55 T HA 0.395 4.744 4.350 -0.001 0.000 0.298 55 T C -2.545 172.166 174.700 0.018 0.000 1.031 55 T CA -1.038 61.059 62.100 -0.005 0.000 0.993 55 T CB 2.838 71.702 68.868 -0.007 0.000 1.045 55 T HN -0.180 nan 8.240 nan 0.000 0.454 56 P HA 0.111 nan 4.420 nan 0.000 0.264 56 P C 0.983 178.322 177.300 0.064 0.000 1.183 56 P CA -0.228 62.896 63.100 0.041 0.000 0.763 56 P CB 0.583 32.302 31.700 0.033 0.000 0.807 57 L N 3.276 124.557 121.223 0.096 0.000 2.079 57 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 57 L C 1.746 178.721 176.870 0.175 0.000 1.081 57 L CA 1.823 56.760 54.840 0.162 0.000 0.752 57 L CB -0.226 41.934 42.059 0.168 0.000 0.896 57 L HN 0.388 nan 8.230 nan 0.000 0.433 58 E N -0.448 119.828 120.200 0.126 0.000 2.347 58 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 58 E C 1.305 177.954 176.600 0.081 0.000 1.008 58 E CA 0.877 57.352 56.400 0.125 0.000 0.852 58 E CB 0.034 29.797 29.700 0.104 0.000 0.783 58 E HN 0.549 nan 8.360 nan 0.000 0.505 59 D N -0.050 120.377 120.400 0.045 0.000 2.317 59 D HA -0.030 4.610 4.640 -0.001 0.000 0.211 59 D C 1.597 177.868 176.300 -0.049 0.000 0.966 59 D CA 0.698 54.700 54.000 0.004 0.000 0.876 59 D CB 0.208 41.006 40.800 -0.003 0.000 0.927 59 D HN 0.267 nan 8.370 nan 0.000 0.519 60 I N -1.279 119.243 120.570 -0.081 0.000 2.556 60 I HA 0.009 4.178 4.170 -0.001 0.000 0.251 60 I C 0.074 175.884 176.117 -0.513 0.000 1.105 60 I CA 0.451 61.555 61.300 -0.327 0.000 1.436 60 I CB 0.241 37.995 38.000 -0.409 0.000 1.139 60 I HN -0.226 nan 8.210 nan 0.000 0.438 61 F N 2.188 122.170 119.950 0.053 0.000 2.445 61 F HA 0.403 4.929 4.527 -0.001 0.000 0.348 61 F C -0.316 175.537 175.800 0.089 0.000 1.125 61 F CA -0.686 57.355 58.000 0.068 0.000 0.983 61 F CB 1.102 40.146 39.000 0.073 0.000 1.198 61 F HN -0.073 nan 8.300 nan 0.000 0.436 62 Q N 3.380 123.312 119.800 0.220 0.000 2.394 62 Q HA 0.189 4.529 4.340 -0.001 0.000 0.259 62 Q C -1.270 174.857 176.000 0.212 0.000 1.021 62 Q CA -0.705 55.203 55.803 0.175 0.000 0.805 62 Q CB 2.082 30.869 28.738 0.081 0.000 1.226 62 Q HN 0.720 nan 8.270 nan 0.000 0.476 63 W N 3.871 125.214 121.300 0.072 0.000 2.365 63 W HA 0.191 4.851 4.660 0.000 0.000 0.316 63 W C -0.768 175.772 176.519 0.036 0.000 1.164 63 W CA -0.102 57.274 57.345 0.052 0.000 1.204 63 W CB 1.082 30.569 29.460 0.044 0.000 1.213 63 W HN 0.410 nan 8.180 nan 0.000 0.539 64 Q N 6.944 126.223 119.800 -0.868 0.000 2.337 64 Q HA 0.336 4.675 4.340 -0.001 0.000 0.270 64 Q C -2.361 172.738 176.000 -1.502 0.000 1.043 64 Q CA -2.138 53.137 55.803 -0.879 0.000 0.794 64 Q CB 1.721 30.204 28.738 -0.425 0.000 1.281 64 Q HN 0.295 nan 8.270 nan 0.000 0.446 65 P HA 0.060 nan 4.420 nan 0.000 0.272 65 P C -0.616 176.458 177.300 -0.378 0.000 1.223 65 P CA 0.142 62.772 63.100 -0.784 0.000 0.784 65 P CB 0.456 31.992 31.700 -0.273 0.000 0.923 66 E N 0.000 120.089 120.200 -0.186 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 66 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 66 E CB 0.000 29.649 29.700 -0.085 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440