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 1i5x_1_A DATA FIRST_RESID 3 DATA SEQUENCE IVQQQNNLLR AIEAQQHLLQ LTVWGIKQLQ AASGGRGGWM EWDREINNYT DATA SEQUENCE SLIHSLIEES Q 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.118 176.117 0.002 0.000 1.063 3 I CA 0.000 61.301 61.300 0.001 0.000 1.566 3 I CB 0.000 38.001 38.000 0.001 0.000 1.214 4 V N -0.068 119.847 119.914 0.002 0.000 2.295 4 V HA -0.226 3.896 4.120 0.002 0.000 0.246 4 V C 2.267 178.362 176.094 0.002 0.000 1.049 4 V CA 3.651 65.953 62.300 0.002 0.000 1.024 4 V CB -0.710 31.113 31.823 0.001 0.000 0.648 4 V HN 0.760 nan 8.190 nan 0.000 0.447 5 Q N -0.773 119.028 119.800 0.002 0.000 2.135 5 Q HA -0.269 4.072 4.340 0.002 0.000 0.204 5 Q C 2.275 178.276 176.000 0.002 0.000 0.981 5 Q CA 2.414 58.218 55.803 0.002 0.000 0.856 5 Q CB -0.187 28.551 28.738 0.001 0.000 0.902 5 Q HN 0.845 nan 8.270 nan 0.000 0.425 6 Q N -0.244 119.557 119.800 0.002 0.000 2.119 6 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 6 Q C 1.839 177.840 176.000 0.003 0.000 0.972 6 Q CA 1.746 57.551 55.803 0.002 0.000 0.847 6 Q CB 0.004 28.743 28.738 0.002 0.000 0.903 6 Q HN 0.527 nan 8.270 nan 0.000 0.433 7 Q N -0.459 119.343 119.800 0.003 0.000 2.167 7 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 7 Q C 1.617 177.620 176.000 0.005 0.000 0.970 7 Q CA 1.127 56.932 55.803 0.004 0.000 0.855 7 Q CB -0.028 28.713 28.738 0.004 0.000 0.911 7 Q HN 0.456 nan 8.270 nan 0.000 0.438 8 N N 0.916 119.619 118.700 0.005 0.000 2.142 8 N HA -0.115 4.626 4.740 0.002 0.000 0.186 8 N C 1.215 176.729 175.510 0.007 0.000 1.023 8 N CA 1.111 54.164 53.050 0.006 0.000 0.852 8 N CB -0.377 38.113 38.487 0.004 0.000 0.998 8 N HN 0.350 nan 8.380 nan 0.000 0.424 9 N N 0.772 119.475 118.700 0.005 0.000 2.120 9 N HA -0.040 4.701 4.740 0.002 0.000 0.188 9 N C 1.749 177.264 175.510 0.008 0.000 1.024 9 N CA 0.649 53.703 53.050 0.006 0.000 0.852 9 N CB -0.112 38.378 38.487 0.004 0.000 1.003 9 N HN 0.133 nan 8.380 nan 0.000 0.424 10 L N 0.428 121.655 121.223 0.007 0.000 2.046 10 L HA -0.136 4.205 4.340 0.002 0.000 0.208 10 L C 2.313 179.189 176.870 0.011 0.000 1.077 10 L CA 0.568 55.413 54.840 0.008 0.000 0.747 10 L CB -0.368 41.695 42.059 0.006 0.000 0.896 10 L HN 0.242 nan 8.230 nan 0.000 0.432 11 L N 0.022 121.252 121.223 0.011 0.000 2.046 11 L HA -0.171 4.170 4.340 0.002 0.000 0.208 11 L C 2.692 179.574 176.870 0.020 0.000 1.077 11 L CA 1.654 56.503 54.840 0.015 0.000 0.747 11 L CB -0.506 41.561 42.059 0.013 0.000 0.896 11 L HN 0.074 nan 8.230 nan 0.000 0.432 12 R N -0.653 119.858 120.500 0.019 0.000 2.096 12 R HA -0.104 4.237 4.340 0.002 0.000 0.235 12 R C 2.247 178.565 176.300 0.030 0.000 1.127 12 R CA 1.229 57.344 56.100 0.024 0.000 0.968 12 R CB -0.585 29.725 30.300 0.017 0.000 0.861 12 R HN 0.536 nan 8.270 nan 0.000 0.440 13 A N 1.153 123.986 122.820 0.022 0.000 1.898 13 A HA -0.133 4.189 4.320 0.002 0.000 0.216 13 A C 2.126 179.726 177.584 0.028 0.000 1.181 13 A CA 1.166 53.216 52.037 0.022 0.000 0.620 13 A CB -0.432 18.576 19.000 0.014 0.000 0.819 13 A HN 0.177 nan 8.150 nan 0.000 0.442 14 I N -0.427 120.158 120.570 0.024 0.000 2.226 14 I HA -0.269 3.902 4.170 0.002 0.000 0.245 14 I C 2.478 178.615 176.117 0.033 0.000 1.100 14 I CA 1.623 62.936 61.300 0.022 0.000 1.374 14 I CB -0.419 37.590 38.000 0.016 0.000 1.057 14 I HN 0.432 nan 8.210 nan 0.000 0.413 15 E N 0.871 121.099 120.200 0.046 0.000 2.077 15 E HA -0.208 4.143 4.350 0.002 0.000 0.193 15 E C 2.337 179.022 176.600 0.142 0.000 0.989 15 E CA 1.338 57.780 56.400 0.069 0.000 0.800 15 E CB -0.196 29.552 29.700 0.080 0.000 0.746 15 E HN 0.520 nan 8.360 nan 0.000 0.452 16 A N 1.022 123.920 122.820 0.131 0.000 1.930 16 A HA -0.212 4.109 4.320 0.002 0.000 0.217 16 A C 2.015 179.673 177.584 0.123 0.000 1.175 16 A CA 1.167 53.296 52.037 0.153 0.000 0.627 16 A CB -0.311 18.729 19.000 0.068 0.000 0.815 16 A HN 0.162 nan 8.150 nan 0.000 0.443 17 Q N -1.234 118.608 119.800 0.070 0.000 2.167 17 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 17 Q C 2.216 178.239 176.000 0.039 0.000 0.970 17 Q CA 1.472 57.302 55.803 0.046 0.000 0.855 17 Q CB -0.108 28.645 28.738 0.023 0.000 0.911 17 Q HN 0.743 nan 8.270 nan 0.000 0.438 18 Q N 0.228 120.043 119.800 0.025 0.000 2.119 18 Q HA -0.180 4.161 4.340 0.002 0.000 0.201 18 Q C 1.267 177.243 176.000 -0.038 0.000 0.972 18 Q CA 1.743 57.531 55.803 -0.024 0.000 0.847 18 Q CB -0.103 28.603 28.738 -0.054 0.000 0.903 18 Q HN 0.517 nan 8.270 nan 0.000 0.433 19 H N -0.679 118.404 119.070 0.022 0.000 2.353 19 H HA -0.057 4.500 4.556 0.002 0.000 0.300 19 H C 1.778 177.113 175.328 0.013 0.000 1.090 19 H CA 1.757 57.813 56.048 0.014 0.000 1.327 19 H CB 0.011 29.773 29.762 0.001 0.000 1.383 19 H HN 0.190 nan 8.280 nan 0.000 0.508 20 L N -0.081 121.222 121.223 0.134 0.000 2.046 20 L HA -0.206 4.135 4.340 0.002 0.000 0.208 20 L C 2.171 179.079 176.870 0.063 0.000 1.077 20 L CA 0.953 55.842 54.840 0.081 0.000 0.747 20 L CB -0.370 41.724 42.059 0.058 0.000 0.896 20 L HN 0.317 nan 8.230 nan 0.000 0.432 21 L N -0.893 120.355 121.223 0.041 0.000 2.046 21 L HA -0.238 4.103 4.340 0.002 0.000 0.208 21 L C 2.802 179.694 176.870 0.036 0.000 1.077 21 L CA 1.096 55.949 54.840 0.022 0.000 0.747 21 L CB -0.435 41.617 42.059 -0.011 0.000 0.896 21 L HN 0.339 nan 8.230 nan 0.000 0.432 22 Q N -0.321 119.501 119.800 0.037 0.000 2.167 22 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 22 Q C 2.327 178.402 176.000 0.124 0.000 0.970 22 Q CA 1.279 57.118 55.803 0.060 0.000 0.855 22 Q CB -0.219 28.541 28.738 0.037 0.000 0.911 22 Q HN 0.527 nan 8.270 nan 0.000 0.438 23 L N 0.483 121.774 121.223 0.114 0.000 2.056 23 L HA -0.162 4.179 4.340 0.002 0.000 0.207 23 L C 2.556 179.547 176.870 0.202 0.000 1.078 23 L CA 1.731 56.657 54.840 0.144 0.000 0.749 23 L CB -0.721 41.390 42.059 0.088 0.000 0.901 23 L HN 0.312 nan 8.230 nan 0.000 0.433 24 T N -3.632 111.006 114.554 0.140 0.000 2.821 24 T HA -0.115 4.236 4.350 0.002 0.000 0.267 24 T C 1.813 176.609 174.700 0.160 0.000 1.046 24 T CA 1.081 63.260 62.100 0.133 0.000 1.139 24 T CB -0.675 68.245 68.868 0.086 0.000 0.871 24 T HN 0.065 nan 8.240 nan 0.000 0.454 25 V N -0.036 119.971 119.914 0.154 0.000 2.295 25 V HA -0.099 4.022 4.120 0.002 0.000 0.246 25 V C 2.234 178.459 176.094 0.219 0.000 1.049 25 V CA 1.823 64.221 62.300 0.163 0.000 1.024 25 V CB -0.928 30.928 31.823 0.055 0.000 0.648 25 V HN 0.700 nan 8.190 nan 0.000 0.447 26 W N 1.240 122.577 121.300 0.063 0.000 2.338 26 W HA -0.115 4.546 4.660 0.001 0.000 0.304 26 W C 2.341 178.898 176.519 0.062 0.000 1.212 26 W CA 2.009 59.392 57.345 0.063 0.000 1.264 26 W CB -0.722 28.767 29.460 0.048 0.000 1.142 26 W HN 0.252 nan 8.180 nan 0.000 0.512 27 G N 0.526 109.482 108.800 0.261 0.000 2.418 27 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 27 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 27 G C 1.501 176.360 174.900 -0.067 0.000 1.158 27 G CA 1.427 46.575 45.100 0.081 0.000 0.771 27 G HN 0.347 nan 8.290 nan 0.000 0.545 28 I N 0.272 120.840 120.570 -0.003 0.000 2.226 28 I HA -0.146 4.025 4.170 0.002 0.000 0.245 28 I C 2.802 178.834 176.117 -0.142 0.000 1.100 28 I CA 1.149 62.411 61.300 -0.064 0.000 1.374 28 I CB -0.139 37.879 38.000 0.031 0.000 1.057 28 I HN 0.117 nan 8.210 nan 0.000 0.413 29 K N 0.279 120.625 120.400 -0.091 0.000 2.097 29 K HA -0.194 4.127 4.320 0.002 0.000 0.206 29 K C 2.202 178.664 176.600 -0.230 0.000 1.049 29 K CA 1.091 57.306 56.287 -0.120 0.000 0.933 29 K CB -0.091 32.366 32.500 -0.072 0.000 0.717 29 K HN 0.298 nan 8.250 nan 0.000 0.442 30 Q N 0.755 120.317 119.800 -0.396 0.000 2.079 30 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 30 Q C 2.257 178.132 176.000 -0.208 0.000 0.974 30 Q CA 1.216 56.787 55.803 -0.388 0.000 0.840 30 Q CB -0.363 28.026 28.738 -0.581 0.000 0.898 30 Q HN 0.351 nan 8.270 nan 0.000 0.430 31 L N 0.599 121.716 121.223 -0.176 0.000 2.083 31 L HA -0.223 4.118 4.340 0.002 0.000 0.209 31 L C 2.581 179.394 176.870 -0.095 0.000 1.083 31 L CA 1.227 55.996 54.840 -0.118 0.000 0.752 31 L CB -0.367 41.624 42.059 -0.113 0.000 0.899 31 L HN 0.264 nan 8.230 nan 0.000 0.433 32 Q N -0.380 119.349 119.800 -0.118 0.000 2.050 32 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 32 Q C 2.433 178.452 176.000 0.032 0.000 0.980 32 Q CA 1.604 57.387 55.803 -0.032 0.000 0.840 32 Q CB -0.299 28.386 28.738 -0.090 0.000 0.898 32 Q HN 0.562 nan 8.270 nan 0.000 0.424 33 A N 0.967 123.779 122.820 -0.014 0.000 2.019 33 A HA -0.073 4.248 4.320 0.002 0.000 0.219 33 A C 2.233 179.807 177.584 -0.015 0.000 1.164 33 A CA 1.398 53.430 52.037 -0.008 0.000 0.644 33 A CB -0.603 18.370 19.000 -0.045 0.000 0.805 33 A HN 0.391 nan 8.150 nan 0.000 0.449 34 A N 0.182 122.983 122.820 -0.033 0.000 2.067 34 A HA -0.018 4.303 4.320 0.002 0.000 0.219 34 A C 2.356 179.934 177.584 -0.010 0.000 1.158 34 A CA 1.973 53.994 52.037 -0.026 0.000 0.661 34 A CB -0.615 18.363 19.000 -0.036 0.000 0.801 34 A HN 0.952 nan 8.150 nan 0.000 0.452 35 S N -2.328 113.373 115.700 0.001 0.000 2.503 35 S HA 0.483 4.954 4.470 0.002 0.000 0.217 35 S C 0.934 175.539 174.600 0.009 0.000 0.999 35 S CA 0.801 59.007 58.200 0.009 0.000 0.914 35 S CB 0.006 63.220 63.200 0.025 0.000 0.782 35 S HN 1.664 nan 8.310 nan 0.000 0.520 36 G N -0.374 108.433 108.800 0.012 0.000 2.352 36 G HA2 0.402 4.363 3.960 0.002 0.000 0.283 36 G HA3 0.402 4.363 3.960 0.002 0.000 0.283 36 G C -0.224 174.681 174.900 0.008 0.000 1.308 36 G CA -0.515 44.587 45.100 0.002 0.000 0.892 36 G HN 0.677 nan 8.290 nan 0.000 0.504 37 G N -0.843 107.951 108.800 -0.010 0.000 2.554 37 G HA2 0.445 4.406 3.960 0.002 0.000 0.238 37 G HA3 0.445 4.406 3.960 0.002 0.000 0.238 37 G C 0.582 175.477 174.900 -0.009 0.000 1.259 37 G CA -0.264 44.831 45.100 -0.008 0.000 0.843 37 G HN 0.632 nan 8.290 nan 0.000 0.582 38 R N 1.637 122.157 120.500 0.032 0.000 2.426 38 R HA 0.104 4.445 4.340 0.002 0.000 0.263 38 R C 2.284 178.577 176.300 -0.011 0.000 0.961 38 R CA 0.292 56.447 56.100 0.093 0.000 1.086 38 R CB 0.468 30.902 30.300 0.224 0.000 1.186 38 R HN 0.632 nan 8.270 nan 0.000 0.537 39 G N 0.827 109.579 108.800 -0.080 0.000 2.469 39 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 39 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 39 G C 1.355 176.153 174.900 -0.170 0.000 1.136 39 G CA 0.948 45.994 45.100 -0.089 0.000 0.759 39 G HN 0.453 nan 8.290 nan 0.000 0.562 40 G N -0.697 107.861 108.800 -0.404 0.000 2.679 40 G HA2 -0.039 3.922 3.960 0.002 0.000 0.212 40 G HA3 -0.039 3.922 3.960 0.002 0.000 0.212 40 G C 1.062 175.618 174.900 -0.573 0.000 1.137 40 G CA 0.008 44.751 45.100 -0.595 0.000 0.787 40 G HN 0.579 nan 8.290 nan 0.000 0.534 41 W N -0.271 121.047 121.300 0.030 0.000 3.102 41 W HA 0.387 5.048 4.660 0.001 0.000 0.401 41 W C 1.727 178.359 176.519 0.189 0.000 1.070 41 W CA -1.038 56.368 57.345 0.102 0.000 1.921 41 W CB 0.280 29.777 29.460 0.062 0.000 1.118 41 W HN -0.030 nan 8.180 nan 0.000 0.647 42 M N 0.307 120.060 119.600 0.254 0.000 2.229 42 M HA -0.139 4.342 4.480 0.002 0.000 0.264 42 M C 2.025 178.441 176.300 0.194 0.000 1.063 42 M CA 1.547 56.963 55.300 0.193 0.000 1.114 42 M CB -0.982 31.676 32.600 0.096 0.000 1.387 42 M HN 0.091 nan 8.290 nan 0.000 0.420 43 E N -0.508 119.822 120.200 0.217 0.000 2.076 43 E HA -0.182 4.169 4.350 0.002 0.000 0.190 43 E C 1.870 178.622 176.600 0.252 0.000 0.979 43 E CA 1.175 57.687 56.400 0.188 0.000 0.807 43 E CB -0.456 29.345 29.700 0.169 0.000 0.761 43 E HN 0.452 nan 8.360 nan 0.000 0.454 44 W N 1.613 123.012 121.300 0.165 0.000 2.338 44 W HA -0.160 4.500 4.660 0.000 0.000 0.304 44 W C 1.466 178.044 176.519 0.099 0.000 1.212 44 W CA 2.152 59.581 57.345 0.140 0.000 1.264 44 W CB -0.374 29.194 29.460 0.180 0.000 1.142 44 W HN 0.093 nan 8.180 nan 0.000 0.512 45 D N -0.538 120.019 120.400 0.261 0.000 2.097 45 D HA -0.223 4.418 4.640 0.002 0.000 0.195 45 D C 2.180 178.461 176.300 -0.033 0.000 0.989 45 D CA 1.723 55.758 54.000 0.058 0.000 0.827 45 D CB -0.599 40.304 40.800 0.172 0.000 0.966 45 D HN 0.200 nan 8.370 nan 0.000 0.456 46 R N 0.809 121.323 120.500 0.023 0.000 2.073 46 R HA -0.150 4.191 4.340 0.002 0.000 0.234 46 R C 1.951 178.208 176.300 -0.070 0.000 1.134 46 R CA 1.446 57.536 56.100 -0.016 0.000 0.952 46 R CB 0.015 30.321 30.300 0.011 0.000 0.850 46 R HN 0.210 nan 8.270 nan 0.000 0.433 47 E N 0.252 120.415 120.200 -0.061 0.000 2.051 47 E HA -0.193 4.158 4.350 0.002 0.000 0.192 47 E C 2.084 178.637 176.600 -0.079 0.000 0.991 47 E CA 1.594 57.950 56.400 -0.074 0.000 0.799 47 E CB -0.136 29.577 29.700 0.021 0.000 0.748 47 E HN 0.399 nan 8.360 nan 0.000 0.449 48 I N 1.589 122.039 120.570 -0.200 0.000 2.179 48 I HA -0.281 3.890 4.170 0.002 0.000 0.242 48 I C 1.984 178.012 176.117 -0.148 0.000 1.088 48 I CA 0.794 61.953 61.300 -0.235 0.000 1.357 48 I CB -0.321 37.376 38.000 -0.504 0.000 1.051 48 I HN 0.122 nan 8.210 nan 0.000 0.409 49 N N 1.082 119.698 118.700 -0.141 0.000 2.104 49 N HA -0.178 4.563 4.740 0.002 0.000 0.190 49 N C 1.489 176.920 175.510 -0.133 0.000 1.024 49 N CA 1.476 54.458 53.050 -0.114 0.000 0.853 49 N CB -0.689 37.754 38.487 -0.074 0.000 1.008 49 N HN 0.503 nan 8.380 nan 0.000 0.424 50 N N -0.383 118.222 118.700 -0.159 0.000 2.106 50 N HA -0.129 4.613 4.740 0.002 0.000 0.188 50 N C 1.389 176.753 175.510 -0.243 0.000 1.029 50 N CA 0.819 53.735 53.050 -0.222 0.000 0.848 50 N CB -0.186 38.115 38.487 -0.310 0.000 1.007 50 N HN 0.217 nan 8.380 nan 0.000 0.423 51 Y N 1.365 121.585 120.300 -0.133 0.000 2.274 51 Y HA -0.111 4.440 4.550 0.002 0.000 0.290 51 Y C 2.708 178.500 175.900 -0.181 0.000 1.145 51 Y CA 0.954 58.973 58.100 -0.134 0.000 1.203 51 Y CB -0.717 37.666 38.460 -0.129 0.000 0.984 51 Y HN 0.047 nan 8.280 nan 0.000 0.533 52 T N -1.157 113.337 114.554 -0.101 0.000 2.821 52 T HA -0.161 4.190 4.350 0.002 0.000 0.267 52 T C 2.183 176.584 174.700 -0.499 0.000 1.046 52 T CA 1.589 63.501 62.100 -0.313 0.000 1.139 52 T CB -0.322 68.347 68.868 -0.331 0.000 0.871 52 T HN 0.269 nan 8.240 nan 0.000 0.454 53 S N 1.267 116.791 115.700 -0.293 0.000 2.368 53 S HA 0.053 4.524 4.470 0.002 0.000 0.224 53 S C 2.026 176.572 174.600 -0.090 0.000 1.029 53 S CA 0.793 58.886 58.200 -0.178 0.000 0.988 53 S CB -0.426 62.718 63.200 -0.095 0.000 0.838 53 S HN 0.361 nan 8.310 nan 0.000 0.462 54 L N 0.891 122.067 121.223 -0.079 0.000 2.012 54 L HA -0.132 4.209 4.340 0.002 0.000 0.210 54 L C 2.233 179.105 176.870 0.003 0.000 1.073 54 L CA 1.303 56.130 54.840 -0.021 0.000 0.748 54 L CB -0.635 41.431 42.059 0.011 0.000 0.891 54 L HN 0.293 nan 8.230 nan 0.000 0.431 55 I N -0.995 119.563 120.570 -0.019 0.000 2.226 55 I HA -0.336 3.835 4.170 0.002 0.000 0.245 55 I C 2.439 178.602 176.117 0.077 0.000 1.100 55 I CA 1.414 62.718 61.300 0.007 0.000 1.374 55 I CB -0.494 37.491 38.000 -0.026 0.000 1.057 55 I HN 0.283 nan 8.210 nan 0.000 0.413 56 H N -0.354 118.706 119.070 -0.017 0.000 2.352 56 H HA -0.156 4.402 4.556 0.002 0.000 0.299 56 H C 2.561 177.881 175.328 -0.015 0.000 1.097 56 H CA 1.305 57.339 56.048 -0.023 0.000 1.311 56 H CB 0.055 29.801 29.762 -0.026 0.000 1.377 56 H HN 0.259 nan 8.280 nan 0.000 0.504 57 S N 0.516 116.288 115.700 0.120 0.000 2.368 57 S HA -0.116 4.355 4.470 0.002 0.000 0.225 57 S C 2.236 176.861 174.600 0.043 0.000 1.030 57 S CA 0.805 59.042 58.200 0.061 0.000 0.999 57 S CB -0.168 63.054 63.200 0.036 0.000 0.844 57 S HN 0.242 nan 8.310 nan 0.000 0.459 58 L N 0.851 122.099 121.223 0.042 0.000 2.093 58 L HA -0.053 4.288 4.340 0.002 0.000 0.208 58 L C 2.147 179.034 176.870 0.030 0.000 1.085 58 L CA 1.027 55.886 54.840 0.030 0.000 0.755 58 L CB -0.508 41.568 42.059 0.028 0.000 0.904 58 L HN 0.294 nan 8.230 nan 0.000 0.435 59 I N -0.380 120.214 120.570 0.040 0.000 2.252 59 I HA -0.258 3.913 4.170 0.002 0.000 0.245 59 I C 2.601 178.728 176.117 0.018 0.000 1.102 59 I CA 1.045 62.363 61.300 0.030 0.000 1.385 59 I CB -0.163 37.860 38.000 0.037 0.000 1.064 59 I HN 0.252 nan 8.210 nan 0.000 0.414 60 E N 1.402 121.613 120.200 0.018 0.000 2.077 60 E HA -0.289 4.062 4.350 0.002 0.000 0.193 60 E C 2.027 178.631 176.600 0.008 0.000 0.989 60 E CA 1.683 58.087 56.400 0.006 0.000 0.800 60 E CB -0.144 29.560 29.700 0.006 0.000 0.746 60 E HN 0.464 nan 8.360 nan 0.000 0.452 61 E N -0.488 119.719 120.200 0.012 0.000 2.072 61 E HA -0.148 4.203 4.350 0.002 0.000 0.191 61 E C 1.893 178.498 176.600 0.008 0.000 0.985 61 E CA 1.353 57.759 56.400 0.010 0.000 0.801 61 E CB -0.146 29.561 29.700 0.012 0.000 0.750 61 E HN 0.193 nan 8.360 nan 0.000 0.452 62 S N 0.611 116.317 115.700 0.010 0.000 2.419 62 S HA -0.119 4.352 4.470 0.002 0.000 0.233 62 S C 0.896 175.500 174.600 0.007 0.000 1.016 62 S CA 0.733 58.938 58.200 0.009 0.000 0.974 62 S CB -0.092 63.114 63.200 0.011 0.000 0.786 62 S HN 0.318 nan 8.310 nan 0.000 0.492 63 Q N 0.000 119.803 119.800 0.006 0.000 2.315 63 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 63 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 63 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 63 Q HN 0.000 nan 8.270 nan 0.000 0.481