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 2xi8_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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 I N 4.322 124.957 120.570 0.108 0.000 2.418 2 I HA 0.690 4.858 4.170 -0.003 0.000 0.287 2 I C -0.646 175.540 176.117 0.114 0.000 1.008 2 I CA -1.069 60.334 61.300 0.172 0.000 1.104 2 I CB 1.782 39.929 38.000 0.245 0.000 1.264 2 I HN 0.812 nan 8.210 nan 0.000 0.438 3 I N 6.046 126.673 120.570 0.095 0.000 2.385 3 I HA 0.271 4.439 4.170 -0.003 0.000 0.294 3 I C 0.122 176.280 176.117 0.067 0.000 0.988 3 I CA -0.246 61.087 61.300 0.055 0.000 1.265 3 I CB 0.999 39.009 38.000 0.017 0.000 1.388 3 I HN 0.496 nan 8.210 nan 0.000 0.480 4 N N 5.078 123.796 118.700 0.029 0.000 2.392 4 N HA 0.285 5.023 4.740 -0.003 0.000 0.283 4 N C -0.606 174.834 175.510 -0.117 0.000 1.003 4 N CA -0.441 52.578 53.050 -0.051 0.000 0.892 4 N CB 1.088 39.605 38.487 0.050 0.000 1.193 4 N HN 0.465 nan 8.380 nan 0.000 0.487 5 N N 3.295 121.870 118.700 -0.208 0.000 2.234 5 N HA 0.021 4.759 4.740 -0.003 0.000 0.227 5 N C 1.170 176.575 175.510 -0.175 0.000 1.151 5 N CA -0.206 52.752 53.050 -0.153 0.000 0.865 5 N CB 0.523 38.936 38.487 -0.123 0.000 1.066 5 N HN 0.467 nan 8.380 nan 0.000 0.515 6 L N 1.680 122.764 121.223 -0.232 0.000 2.017 6 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 6 L C 2.226 179.041 176.870 -0.093 0.000 1.073 6 L CA 1.935 56.663 54.840 -0.187 0.000 0.745 6 L CB -0.384 41.569 42.059 -0.177 0.000 0.894 6 L HN 0.006 nan 8.230 nan 0.000 0.432 7 K N -0.659 119.700 120.400 -0.070 0.000 2.026 7 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 7 K C 2.184 178.760 176.600 -0.041 0.000 1.048 7 K CA 1.896 58.157 56.287 -0.043 0.000 0.929 7 K CB -0.292 32.188 32.500 -0.035 0.000 0.713 7 K HN 0.417 nan 8.250 nan 0.000 0.439 8 L N 0.813 122.007 121.223 -0.049 0.000 2.042 8 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 8 L C 2.410 179.257 176.870 -0.039 0.000 1.076 8 L CA 1.250 56.066 54.840 -0.041 0.000 0.749 8 L CB -0.290 41.743 42.059 -0.043 0.000 0.893 8 L HN 0.265 nan 8.230 nan 0.000 0.432 9 I N -0.910 119.629 120.570 -0.051 0.000 2.202 9 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 9 I C 2.805 178.904 176.117 -0.029 0.000 1.091 9 I CA 1.052 62.326 61.300 -0.044 0.000 1.368 9 I CB -0.329 37.634 38.000 -0.061 0.000 1.058 9 I HN 0.212 nan 8.210 nan 0.000 0.410 10 R N 1.165 121.648 120.500 -0.028 0.000 2.081 10 R HA -0.187 4.151 4.340 -0.003 0.000 0.235 10 R C 2.107 178.400 176.300 -0.012 0.000 1.131 10 R CA 1.618 57.710 56.100 -0.013 0.000 0.960 10 R CB -0.098 30.197 30.300 -0.009 0.000 0.856 10 R HN 0.400 nan 8.270 nan 0.000 0.436 11 E N 0.080 120.271 120.200 -0.016 0.000 2.072 11 E HA -0.201 4.147 4.350 -0.003 0.000 0.191 11 E C 2.019 178.611 176.600 -0.013 0.000 0.985 11 E CA 1.710 58.102 56.400 -0.014 0.000 0.801 11 E CB 0.042 29.732 29.700 -0.016 0.000 0.750 11 E HN 0.319 nan 8.360 nan 0.000 0.452 12 K N 1.425 121.816 120.400 -0.016 0.000 2.113 12 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 12 K C 1.534 178.127 176.600 -0.012 0.000 1.047 12 K CA 1.480 57.758 56.287 -0.015 0.000 0.928 12 K CB -0.554 31.935 32.500 -0.018 0.000 0.716 12 K HN 0.143 nan 8.250 nan 0.000 0.446 13 K N 0.087 120.481 120.400 -0.011 0.000 2.387 13 K HA 0.216 4.534 4.320 -0.003 0.000 0.198 13 K C 0.638 177.235 176.600 -0.005 0.000 1.022 13 K CA 0.543 56.825 56.287 -0.008 0.000 1.128 13 K CB 0.571 33.067 32.500 -0.006 0.000 0.853 13 K HN 0.499 nan 8.250 nan 0.000 0.523 14 K N 1.175 121.572 120.400 -0.006 0.000 3.150 14 K HA -0.196 4.122 4.320 -0.003 0.000 0.267 14 K C -0.295 176.303 176.600 -0.003 0.000 1.028 14 K CA 1.262 57.546 56.287 -0.005 0.000 0.753 14 K CB -2.914 29.583 32.500 -0.005 0.000 1.288 14 K HN 0.352 nan 8.250 nan 0.000 0.473 15 I N 1.687 122.256 120.570 -0.003 0.000 2.378 15 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 15 I C 1.074 177.190 176.117 -0.002 0.000 0.992 15 I CA -0.575 60.724 61.300 -0.001 0.000 1.154 15 I CB 2.127 40.129 38.000 0.004 0.000 1.315 15 I HN 0.554 nan 8.210 nan 0.000 0.448 16 S N 4.267 119.965 115.700 -0.004 0.000 2.681 16 S HA 0.260 4.728 4.470 -0.003 0.000 0.270 16 S C 0.755 175.354 174.600 -0.002 0.000 1.209 16 S CA -0.617 57.581 58.200 -0.003 0.000 0.988 16 S CB 1.286 64.484 63.200 -0.003 0.000 1.006 16 S HN 0.672 nan 8.310 nan 0.000 0.558 17 Q N 0.655 120.456 119.800 0.001 0.000 2.061 17 Q HA -0.112 4.226 4.340 -0.003 0.000 0.204 17 Q C 2.373 178.374 176.000 0.002 0.000 0.984 17 Q CA 1.825 57.631 55.803 0.005 0.000 0.846 17 Q CB -0.507 28.237 28.738 0.009 0.000 0.902 17 Q HN 0.751 nan 8.270 nan 0.000 0.421 18 S N 0.710 116.409 115.700 -0.001 0.000 2.370 18 S HA -0.196 4.272 4.470 -0.003 0.000 0.226 18 S C 1.733 176.323 174.600 -0.016 0.000 1.033 18 S CA 1.328 59.525 58.200 -0.005 0.000 1.011 18 S CB -0.147 63.050 63.200 -0.004 0.000 0.852 18 S HN 0.355 nan 8.310 nan 0.000 0.457 19 E N 0.366 120.555 120.200 -0.019 0.000 2.031 19 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 19 E C 2.140 178.708 176.600 -0.052 0.000 0.994 19 E CA 1.095 57.477 56.400 -0.031 0.000 0.800 19 E CB -0.261 29.427 29.700 -0.020 0.000 0.752 19 E HN 0.260 nan 8.360 nan 0.000 0.447 20 L N 1.059 122.260 121.223 -0.036 0.000 2.046 20 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 20 L C 2.198 179.036 176.870 -0.054 0.000 1.077 20 L CA 2.035 56.850 54.840 -0.040 0.000 0.747 20 L CB -0.638 41.426 42.059 0.007 0.000 0.896 20 L HN 0.052 nan 8.230 nan 0.000 0.432 21 A N -0.525 122.279 122.820 -0.026 0.000 1.902 21 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 21 A C 2.450 180.006 177.584 -0.046 0.000 1.181 21 A CA 1.834 53.860 52.037 -0.017 0.000 0.623 21 A CB -1.151 17.851 19.000 0.003 0.000 0.818 21 A HN 0.583 nan 8.150 nan 0.000 0.443 22 A N -0.276 122.507 122.820 -0.061 0.000 1.902 22 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 22 A C 2.149 179.656 177.584 -0.128 0.000 1.181 22 A CA 1.439 53.433 52.037 -0.071 0.000 0.623 22 A CB -0.593 18.372 19.000 -0.057 0.000 0.818 22 A HN 0.472 nan 8.150 nan 0.000 0.443 23 L N -0.799 120.288 121.223 -0.228 0.000 2.083 23 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 23 L C 2.258 178.874 176.870 -0.424 0.000 1.083 23 L CA 1.044 55.598 54.840 -0.477 0.000 0.752 23 L CB -0.410 41.123 42.059 -0.877 0.000 0.899 23 L HN 0.355 nan 8.230 nan 0.000 0.433 24 L N -0.878 120.212 121.223 -0.222 0.000 2.492 24 L HA -0.010 4.328 4.340 -0.003 0.000 0.223 24 L C 0.411 177.279 176.870 -0.004 0.000 1.132 24 L CA 0.113 54.929 54.840 -0.039 0.000 0.850 24 L CB -0.272 41.805 42.059 0.029 0.000 0.966 24 L HN 0.251 nan 8.230 nan 0.000 0.454 25 E N 0.130 120.312 120.200 -0.030 0.000 2.320 25 E HA -0.185 4.163 4.350 -0.003 0.000 0.234 25 E C -0.433 176.169 176.600 0.004 0.000 1.183 25 E CA 0.401 56.794 56.400 -0.011 0.000 0.713 25 E CB -1.592 28.108 29.700 -0.001 0.000 1.226 25 E HN 0.413 nan 8.360 nan 0.000 0.382 26 V N -3.672 116.247 119.914 0.007 0.000 3.126 26 V HA 0.700 4.818 4.120 -0.003 0.000 0.314 26 V C 0.424 176.529 176.094 0.018 0.000 1.138 26 V CA -0.590 61.721 62.300 0.018 0.000 1.034 26 V CB 2.126 33.971 31.823 0.037 0.000 1.075 26 V HN 0.119 nan 8.190 nan 0.000 0.442 27 S N 0.359 116.073 115.700 0.024 0.000 2.568 27 S HA 0.190 4.658 4.470 -0.003 0.000 0.282 27 S C 1.200 175.822 174.600 0.037 0.000 1.338 27 S CA 0.337 58.553 58.200 0.026 0.000 1.045 27 S CB 0.385 63.602 63.200 0.029 0.000 0.873 27 S HN 0.964 nan 8.310 nan 0.000 0.516 28 R N 2.353 122.870 120.500 0.029 0.000 2.105 28 R HA -0.135 4.203 4.340 -0.003 0.000 0.239 28 R C 2.095 178.424 176.300 0.049 0.000 1.135 28 R CA 1.986 58.106 56.100 0.032 0.000 0.967 28 R CB -0.305 30.007 30.300 0.020 0.000 0.861 28 R HN 0.790 nan 8.270 nan 0.000 0.442 29 Q N -0.907 118.927 119.800 0.056 0.000 2.181 29 Q HA -0.142 4.196 4.340 -0.003 0.000 0.205 29 Q C 1.831 177.913 176.000 0.136 0.000 0.980 29 Q CA 2.041 57.892 55.803 0.079 0.000 0.862 29 Q CB 0.005 28.789 28.738 0.076 0.000 0.905 29 Q HN 0.393 nan 8.270 nan 0.000 0.429 30 T N 1.120 115.758 114.554 0.140 0.000 2.812 30 T HA -0.058 4.290 4.350 -0.003 0.000 0.264 30 T C 1.836 176.658 174.700 0.203 0.000 1.042 30 T CA 0.605 62.840 62.100 0.224 0.000 1.140 30 T CB 0.024 68.976 68.868 0.140 0.000 0.870 30 T HN 0.151 nan 8.240 nan 0.000 0.445 31 I N 2.154 122.796 120.570 0.120 0.000 2.226 31 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 31 I C 2.401 178.553 176.117 0.058 0.000 1.100 31 I CA 1.330 62.685 61.300 0.093 0.000 1.374 31 I CB -1.214 36.824 38.000 0.064 0.000 1.057 31 I HN 0.264 nan 8.210 nan 0.000 0.413 32 N N 1.251 119.978 118.700 0.046 0.000 2.120 32 N HA -0.133 4.605 4.740 -0.003 0.000 0.188 32 N C 1.976 177.463 175.510 -0.039 0.000 1.024 32 N CA 1.728 54.784 53.050 0.010 0.000 0.852 32 N CB -0.366 38.131 38.487 0.018 0.000 1.003 32 N HN 0.310 nan 8.380 nan 0.000 0.424 33 G N 0.310 109.081 108.800 -0.049 0.000 2.422 33 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.218 33 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.218 33 G C 1.565 176.164 174.900 -0.503 0.000 1.146 33 G CA 0.780 45.674 45.100 -0.342 0.000 0.769 33 G HN 0.364 nan 8.290 nan 0.000 0.547 34 I N 0.478 120.922 120.570 -0.209 0.000 2.226 34 I HA -0.130 4.038 4.170 -0.003 0.000 0.245 34 I C 2.702 178.807 176.117 -0.020 0.000 1.100 34 I CA 1.156 62.422 61.300 -0.057 0.000 1.374 34 I CB -0.246 37.848 38.000 0.156 0.000 1.057 34 I HN 0.218 nan 8.210 nan 0.000 0.413 35 E N 0.885 121.074 120.200 -0.019 0.000 2.153 35 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 35 E C 1.594 178.167 176.600 -0.045 0.000 0.988 35 E CA 0.968 57.353 56.400 -0.025 0.000 0.811 35 E CB -0.009 29.678 29.700 -0.022 0.000 0.746 35 E HN 0.459 nan 8.360 nan 0.000 0.466 36 K N 0.466 120.820 120.400 -0.077 0.000 2.417 36 K HA 0.046 4.364 4.320 -0.003 0.000 0.196 36 K C 0.086 176.633 176.600 -0.088 0.000 1.023 36 K CA -0.100 56.142 56.287 -0.076 0.000 1.122 36 K CB 0.204 32.658 32.500 -0.077 0.000 0.850 36 K HN -0.027 nan 8.250 nan 0.000 0.521 37 N N 1.626 120.270 118.700 -0.093 0.000 2.740 37 N HA -0.178 4.560 4.740 -0.003 0.000 0.248 37 N C 0.016 175.460 175.510 -0.111 0.000 1.062 37 N CA 0.674 53.685 53.050 -0.065 0.000 0.704 37 N CB -0.667 37.814 38.487 -0.011 0.000 0.968 37 N HN 0.282 nan 8.380 nan 0.000 0.547 38 K N -1.042 119.195 120.400 -0.270 0.000 2.262 38 K HA 0.022 4.340 4.320 -0.003 0.000 0.200 38 K C -0.008 176.493 176.600 -0.166 0.000 1.049 38 K CA 1.181 57.302 56.287 -0.277 0.000 0.979 38 K CB 0.206 32.440 32.500 -0.444 0.000 0.773 38 K HN 0.575 nan 8.250 nan 0.000 0.474 39 Y N -2.147 118.179 120.300 0.043 0.000 2.677 39 Y HA 0.397 4.945 4.550 -0.004 0.000 0.334 39 Y C -1.213 174.709 175.900 0.037 0.000 1.196 39 Y CA -1.871 56.249 58.100 0.032 0.000 1.059 39 Y CB 0.264 38.736 38.460 0.021 0.000 1.315 39 Y HN -0.277 nan 8.280 nan 0.000 0.455 40 N N 2.640 121.471 118.700 0.219 0.000 2.487 40 N HA 0.513 5.251 4.740 -0.003 0.000 0.292 40 N C -2.595 172.969 175.510 0.091 0.000 1.108 40 N CA -1.450 51.657 53.050 0.095 0.000 0.956 40 N CB 1.141 39.627 38.487 -0.002 0.000 1.176 40 N HN 0.555 nan 8.380 nan 0.000 0.484 41 P HA 0.114 nan 4.420 nan 0.000 0.276 41 P C -0.125 177.131 177.300 -0.074 0.000 1.252 41 P CA -0.380 62.714 63.100 -0.011 0.000 0.802 41 P CB 0.427 32.111 31.700 -0.026 0.000 1.035 42 S N 0.515 116.186 115.700 -0.048 0.000 2.580 42 S HA -0.048 4.420 4.470 -0.003 0.000 0.266 42 S C 1.317 175.869 174.600 -0.080 0.000 1.354 42 S CA -0.499 57.666 58.200 -0.059 0.000 1.008 42 S CB -0.127 63.050 63.200 -0.038 0.000 0.898 42 S HN 0.442 nan 8.310 nan 0.000 0.555 43 L N 1.037 122.213 121.223 -0.078 0.000 2.042 43 L HA -0.111 4.226 4.340 -0.003 0.000 0.210 43 L C 2.804 179.649 176.870 -0.041 0.000 1.076 43 L CA 2.306 57.101 54.840 -0.075 0.000 0.749 43 L CB -1.190 40.831 42.059 -0.064 0.000 0.893 43 L HN 0.995 nan 8.230 nan 0.000 0.432 44 Q N -1.194 118.588 119.800 -0.028 0.000 2.079 44 Q HA -0.229 4.109 4.340 -0.003 0.000 0.200 44 Q C 2.228 178.236 176.000 0.013 0.000 0.974 44 Q CA 1.930 57.726 55.803 -0.011 0.000 0.840 44 Q CB -0.274 28.455 28.738 -0.014 0.000 0.898 44 Q HN 0.520 nan 8.270 nan 0.000 0.430 45 L N 0.481 121.713 121.223 0.015 0.000 2.083 45 L HA -0.062 4.276 4.340 -0.003 0.000 0.209 45 L C 2.152 179.069 176.870 0.079 0.000 1.083 45 L CA 2.153 57.025 54.840 0.052 0.000 0.752 45 L CB -0.886 41.200 42.059 0.045 0.000 0.899 45 L HN 0.252 nan 8.230 nan 0.000 0.433 46 A N -0.465 122.369 122.820 0.024 0.000 1.902 46 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 46 A C 2.269 179.938 177.584 0.142 0.000 1.181 46 A CA 2.034 54.106 52.037 0.058 0.000 0.623 46 A CB -0.913 17.988 19.000 -0.166 0.000 0.818 46 A HN 0.508 nan 8.150 nan 0.000 0.443 47 L N -0.884 120.388 121.223 0.081 0.000 2.093 47 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 47 L C 2.539 179.478 176.870 0.114 0.000 1.085 47 L CA 1.569 56.460 54.840 0.086 0.000 0.755 47 L CB -0.361 41.718 42.059 0.033 0.000 0.904 47 L HN 0.363 nan 8.230 nan 0.000 0.435 48 K N 0.108 120.580 120.400 0.120 0.000 2.097 48 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 48 K C 2.061 178.850 176.600 0.315 0.000 1.050 48 K CA 1.120 57.520 56.287 0.188 0.000 0.938 48 K CB -0.115 32.508 32.500 0.205 0.000 0.718 48 K HN 0.228 nan 8.250 nan 0.000 0.442 49 I N 1.202 121.934 120.570 0.270 0.000 2.127 49 I HA -0.311 3.857 4.170 -0.003 0.000 0.241 49 I C 2.535 178.789 176.117 0.227 0.000 1.075 49 I CA 1.294 62.757 61.300 0.271 0.000 1.334 49 I CB -0.410 37.758 38.000 0.280 0.000 1.040 49 I HN 0.149 nan 8.210 nan 0.000 0.405 50 A N 0.014 122.958 122.820 0.206 0.000 1.908 50 A HA -0.298 4.020 4.320 -0.003 0.000 0.218 50 A C 2.300 179.948 177.584 0.106 0.000 1.181 50 A CA 1.749 53.872 52.037 0.143 0.000 0.627 50 A CB -1.106 17.980 19.000 0.144 0.000 0.818 50 A HN 0.553 nan 8.150 nan 0.000 0.445 51 Y N -0.997 119.288 120.300 -0.025 0.000 2.114 51 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 51 Y C 2.114 177.908 175.900 -0.177 0.000 1.143 51 Y CA 2.169 60.175 58.100 -0.155 0.000 1.135 51 Y CB -0.470 37.812 38.460 -0.296 0.000 0.980 51 Y HN 0.357 nan 8.280 nan 0.000 0.499 52 Y N -0.263 120.087 120.300 0.084 0.000 2.439 52 Y HA -0.038 4.511 4.550 -0.002 0.000 0.292 52 Y C 1.852 177.719 175.900 -0.056 0.000 1.130 52 Y CA 0.975 59.066 58.100 -0.015 0.000 1.254 52 Y CB -0.185 38.337 38.460 0.104 0.000 1.000 52 Y HN 0.147 nan 8.280 nan 0.000 0.554 53 L N -0.435 120.840 121.223 0.087 0.000 2.592 53 L HA 0.081 4.419 4.340 -0.003 0.000 0.227 53 L C -0.059 176.796 176.870 -0.024 0.000 1.127 53 L CA 0.139 54.999 54.840 0.033 0.000 0.884 53 L CB -0.583 41.499 42.059 0.039 0.000 1.065 53 L HN 0.222 nan 8.230 nan 0.000 0.457 54 N N -0.171 118.480 118.700 -0.081 0.000 2.727 54 N HA -0.163 4.575 4.740 -0.003 0.000 0.249 54 N C -0.508 174.975 175.510 -0.044 0.000 1.048 54 N CA 0.892 53.885 53.050 -0.096 0.000 0.714 54 N CB -1.129 37.300 38.487 -0.098 0.000 0.959 54 N HN 0.221 nan 8.380 nan 0.000 0.544 55 T N -0.256 114.287 114.554 -0.018 0.000 2.886 55 T HA 0.444 4.792 4.350 -0.003 0.000 0.292 55 T C -2.654 172.057 174.700 0.018 0.000 1.012 55 T CA -1.253 60.845 62.100 -0.003 0.000 0.982 55 T CB 2.320 71.183 68.868 -0.008 0.000 1.018 55 T HN -0.242 nan 8.240 nan 0.000 0.451 56 P HA 0.074 nan 4.420 nan 0.000 0.265 56 P C 0.815 178.153 177.300 0.063 0.000 1.193 56 P CA -0.402 62.722 63.100 0.041 0.000 0.765 56 P CB 0.500 32.221 31.700 0.034 0.000 0.823 57 L N 4.119 125.400 121.223 0.096 0.000 2.127 57 L HA -0.183 4.154 4.340 -0.003 0.000 0.211 57 L C 1.509 178.486 176.870 0.178 0.000 1.089 57 L CA 2.048 56.985 54.840 0.161 0.000 0.757 57 L CB -0.922 41.238 42.059 0.168 0.000 0.899 57 L HN 0.319 nan 8.230 nan 0.000 0.434 58 E N -0.778 119.497 120.200 0.125 0.000 2.427 58 E HA -0.107 4.241 4.350 -0.003 0.000 0.196 58 E C 1.374 178.021 176.600 0.078 0.000 1.028 58 E CA 0.716 57.190 56.400 0.123 0.000 0.864 58 E CB -0.092 29.670 29.700 0.102 0.000 0.813 58 E HN 0.483 nan 8.360 nan 0.000 0.514 59 D N -0.229 120.196 120.400 0.042 0.000 2.323 59 D HA 0.014 4.652 4.640 -0.003 0.000 0.209 59 D C 1.488 177.757 176.300 -0.051 0.000 0.973 59 D CA 0.646 54.647 54.000 0.002 0.000 0.874 59 D CB 0.272 41.069 40.800 -0.004 0.000 0.930 59 D HN 0.272 nan 8.370 nan 0.000 0.521 60 I N -1.269 119.252 120.570 -0.082 0.000 2.810 60 I HA 0.019 4.187 4.170 -0.003 0.000 0.262 60 I C -0.017 175.810 176.117 -0.483 0.000 1.131 60 I CA 0.399 61.508 61.300 -0.319 0.000 1.453 60 I CB 0.329 38.083 38.000 -0.409 0.000 1.161 60 I HN -0.233 nan 8.210 nan 0.000 0.444 61 F N 2.035 122.017 119.950 0.053 0.000 2.445 61 F HA 0.425 4.950 4.527 -0.004 0.000 0.348 61 F C -0.222 175.631 175.800 0.088 0.000 1.125 61 F CA -0.631 57.409 58.000 0.067 0.000 0.983 61 F CB 1.100 40.143 39.000 0.070 0.000 1.198 61 F HN -0.101 nan 8.300 nan 0.000 0.436 62 Q N 3.212 123.141 119.800 0.215 0.000 2.372 62 Q HA 0.199 4.537 4.340 -0.003 0.000 0.259 62 Q C -1.263 174.864 176.000 0.212 0.000 0.993 62 Q CA -0.682 55.222 55.803 0.169 0.000 0.854 62 Q CB 2.084 30.868 28.738 0.077 0.000 1.231 62 Q HN 0.719 nan 8.270 nan 0.000 0.462 63 W N 2.522 123.863 121.300 0.070 0.000 2.438 63 W HA 0.476 5.135 4.660 -0.002 0.000 0.324 63 W C -0.818 175.722 176.519 0.035 0.000 1.119 63 W CA -0.119 57.256 57.345 0.051 0.000 1.221 63 W CB 1.128 30.614 29.460 0.043 0.000 1.253 63 W HN 0.563 nan 8.180 nan 0.000 0.555 64 Q N 6.308 125.548 119.800 -0.935 0.000 2.305 64 Q HA 0.528 4.866 4.340 -0.003 0.000 0.271 64 Q C -2.824 172.276 176.000 -1.499 0.000 1.046 64 Q CA -1.977 53.258 55.803 -0.947 0.000 0.798 64 Q CB 1.194 29.675 28.738 -0.428 0.000 1.286 64 Q HN 0.454 nan 8.270 nan 0.000 0.435 65 P HA 0.280 nan 4.420 nan 0.000 0.270 65 P C -0.421 176.659 177.300 -0.366 0.000 1.227 65 P CA 0.225 62.904 63.100 -0.702 0.000 0.788 65 P CB 0.697 32.245 31.700 -0.254 0.000 0.926 66 E N 0.000 120.104 120.200 -0.159 0.000 2.725 66 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 66 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 66 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440