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 1i5y_1_A DATA FIRST_RESID 3 DATA SEQUENCE IVQQQNNLLR AIEAQQHLLQ LTVWAIKQLQ ARSGGRGGWM 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 0.002 0.000 1.566 3 I CB 0.000 38.001 38.000 0.002 0.000 1.214 4 V N 0.084 119.999 119.914 0.002 0.000 2.255 4 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 4 V C 2.337 178.432 176.094 0.002 0.000 1.051 4 V CA 3.949 66.250 62.300 0.002 0.000 1.018 4 V CB -0.871 nan 31.823 nan 0.000 0.641 4 V HN 0.827 nan 8.190 nan 0.000 0.445 5 Q N -0.219 119.582 119.800 0.001 0.000 2.135 5 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 5 Q C 2.247 178.248 176.000 0.002 0.000 0.981 5 Q CA 3.048 58.852 55.803 0.002 0.000 0.856 5 Q CB -0.618 28.121 28.738 0.001 0.000 0.902 5 Q HN 0.804 nan 8.270 nan 0.000 0.425 6 Q N 0.242 120.043 119.800 0.002 0.000 2.084 6 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 6 Q C 1.930 177.932 176.000 0.003 0.000 0.978 6 Q CA 1.901 57.706 55.803 0.003 0.000 0.844 6 Q CB -0.821 27.918 28.738 0.002 0.000 0.898 6 Q HN 0.744 nan 8.270 nan 0.000 0.426 7 Q N -0.132 119.670 119.800 0.003 0.000 2.167 7 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 7 Q C 2.045 178.047 176.000 0.004 0.000 0.970 7 Q CA 1.314 57.120 55.803 0.004 0.000 0.855 7 Q CB -0.082 28.658 28.738 0.003 0.000 0.911 7 Q HN 0.822 nan 8.270 nan 0.000 0.438 8 N N 0.449 119.151 118.700 0.004 0.000 2.120 8 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 8 N C 1.519 177.032 175.510 0.005 0.000 1.024 8 N CA 0.852 53.905 53.050 0.004 0.000 0.852 8 N CB 0.010 38.498 38.487 0.003 0.000 1.003 8 N HN 0.232 nan 8.380 nan 0.000 0.424 9 N N 1.384 120.087 118.700 0.005 0.000 2.084 9 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 9 N C 1.876 177.391 175.510 0.008 0.000 1.030 9 N CA 0.814 53.867 53.050 0.006 0.000 0.849 9 N CB -0.529 37.961 38.487 0.005 0.000 1.012 9 N HN 0.242 nan 8.380 nan 0.000 0.423 10 L N 0.511 121.738 121.223 0.007 0.000 2.042 10 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 10 L C 2.343 179.219 176.870 0.010 0.000 1.076 10 L CA 0.705 55.549 54.840 0.008 0.000 0.749 10 L CB -0.483 41.580 42.059 0.006 0.000 0.893 10 L HN 0.138 nan 8.230 nan 0.000 0.432 11 L N 0.031 121.259 121.223 0.009 0.000 2.017 11 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 11 L C 2.751 179.630 176.870 0.014 0.000 1.073 11 L CA 1.706 56.552 54.840 0.010 0.000 0.745 11 L CB -0.545 41.518 42.059 0.008 0.000 0.894 11 L HN 0.095 nan 8.230 nan 0.000 0.432 12 R N -0.506 120.003 120.500 0.015 0.000 2.096 12 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 12 R C 2.210 178.527 176.300 0.028 0.000 1.127 12 R CA 1.218 57.331 56.100 0.022 0.000 0.968 12 R CB -0.698 29.612 30.300 0.017 0.000 0.861 12 R HN 0.531 nan 8.270 nan 0.000 0.440 13 A N 1.408 124.241 122.820 0.021 0.000 1.902 13 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 13 A C 2.158 179.758 177.584 0.026 0.000 1.181 13 A CA 1.219 53.270 52.037 0.022 0.000 0.623 13 A CB -0.439 18.570 19.000 0.015 0.000 0.818 13 A HN 0.175 nan 8.150 nan 0.000 0.443 14 I N -0.448 120.134 120.570 0.021 0.000 2.315 14 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 14 I C 2.438 178.566 176.117 0.020 0.000 1.117 14 I CA 1.489 62.799 61.300 0.017 0.000 1.404 14 I CB -0.409 37.599 38.000 0.012 0.000 1.071 14 I HN 0.435 nan 8.210 nan 0.000 0.419 15 E N 0.998 121.214 120.200 0.027 0.000 2.106 15 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 15 E C 2.348 179.004 176.600 0.093 0.000 0.984 15 E CA 1.224 57.640 56.400 0.027 0.000 0.806 15 E CB -0.177 29.549 29.700 0.042 0.000 0.750 15 E HN 0.506 nan 8.360 nan 0.000 0.458 16 A N 1.286 124.178 122.820 0.120 0.000 1.930 16 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 16 A C 2.046 179.706 177.584 0.126 0.000 1.175 16 A CA 1.166 53.299 52.037 0.161 0.000 0.627 16 A CB -0.319 18.730 19.000 0.082 0.000 0.815 16 A HN 0.153 nan 8.150 nan 0.000 0.443 17 Q N -1.223 118.618 119.800 0.068 0.000 2.167 17 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 17 Q C 2.213 178.238 176.000 0.041 0.000 0.970 17 Q CA 1.480 57.312 55.803 0.049 0.000 0.855 17 Q CB -0.127 28.627 28.738 0.027 0.000 0.911 17 Q HN 0.741 nan 8.270 nan 0.000 0.438 18 Q N 0.094 119.902 119.800 0.014 0.000 2.119 18 Q HA -0.179 4.161 4.340 -0.001 0.000 0.201 18 Q C 1.667 177.646 176.000 -0.035 0.000 0.972 18 Q CA 1.512 57.298 55.803 -0.028 0.000 0.847 18 Q CB -0.067 28.630 28.738 -0.069 0.000 0.903 18 Q HN 0.453 nan 8.270 nan 0.000 0.433 19 H N -0.322 118.766 119.070 0.029 0.000 2.353 19 H HA -0.063 4.492 4.556 -0.000 0.000 0.300 19 H C 1.988 177.329 175.328 0.021 0.000 1.090 19 H CA 1.582 57.642 56.048 0.020 0.000 1.327 19 H CB -0.054 29.709 29.762 0.002 0.000 1.383 19 H HN 0.283 nan 8.280 nan 0.000 0.508 20 L N 0.219 121.527 121.223 0.143 0.000 2.017 20 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 20 L C 2.719 179.636 176.870 0.079 0.000 1.073 20 L CA 0.732 55.626 54.840 0.091 0.000 0.745 20 L CB -0.442 41.657 42.059 0.066 0.000 0.894 20 L HN 0.181 nan 8.230 nan 0.000 0.432 21 L N -0.781 120.478 121.223 0.061 0.000 2.012 21 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 21 L C 2.818 179.729 176.870 0.069 0.000 1.073 21 L CA 1.230 56.100 54.840 0.050 0.000 0.748 21 L CB -0.403 41.667 42.059 0.019 0.000 0.891 21 L HN 0.362 nan 8.230 nan 0.000 0.431 22 Q N -0.458 119.384 119.800 0.070 0.000 2.224 22 Q HA -0.113 4.226 4.340 -0.001 0.000 0.203 22 Q C 2.280 178.369 176.000 0.148 0.000 0.970 22 Q CA 1.216 57.076 55.803 0.095 0.000 0.865 22 Q CB -0.186 28.600 28.738 0.080 0.000 0.922 22 Q HN 0.547 nan 8.270 nan 0.000 0.445 23 L N 0.417 121.719 121.223 0.132 0.000 2.109 23 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 23 L C 2.495 179.494 176.870 0.215 0.000 1.086 23 L CA 1.698 56.630 54.840 0.153 0.000 0.760 23 L CB -0.770 41.343 42.059 0.090 0.000 0.910 23 L HN 0.305 nan 8.230 nan 0.000 0.437 24 T N -3.567 111.080 114.554 0.156 0.000 2.867 24 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 24 T C 1.819 176.618 174.700 0.165 0.000 1.057 24 T CA 0.917 63.102 62.100 0.141 0.000 1.136 24 T CB -0.589 68.337 68.868 0.098 0.000 0.874 24 T HN 0.056 nan 8.240 nan 0.000 0.466 25 V N -0.016 120.010 119.914 0.186 0.000 2.295 25 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 25 V C 2.216 178.446 176.094 0.227 0.000 1.049 25 V CA 1.745 64.177 62.300 0.220 0.000 1.024 25 V CB -0.859 31.050 31.823 0.144 0.000 0.648 25 V HN 0.717 nan 8.190 nan 0.000 0.447 26 W N 0.891 122.230 121.300 0.065 0.000 2.358 26 W HA -0.199 4.461 4.660 -0.001 0.000 0.303 26 W C 2.410 178.946 176.519 0.029 0.000 1.208 26 W CA 2.146 59.520 57.345 0.048 0.000 1.274 26 W CB -0.309 29.175 29.460 0.040 0.000 1.138 26 W HN 0.197 nan 8.180 nan 0.000 0.515 27 A N 0.297 123.238 122.820 0.201 0.000 1.873 27 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 27 A C 2.015 179.509 177.584 -0.150 0.000 1.186 27 A CA 1.924 53.962 52.037 0.001 0.000 0.616 27 A CB -1.042 18.042 19.000 0.140 0.000 0.823 27 A HN 0.368 nan 8.150 nan 0.000 0.442 28 I N -0.390 120.130 120.570 -0.084 0.000 2.208 28 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 28 I C 2.476 178.413 176.117 -0.300 0.000 1.097 28 I CA 1.704 62.894 61.300 -0.183 0.000 1.363 28 I CB -0.286 37.635 38.000 -0.132 0.000 1.051 28 I HN 0.327 nan 8.210 nan 0.000 0.413 29 K N 0.178 120.433 120.400 -0.242 0.000 2.057 29 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 29 K C 2.199 178.600 176.600 -0.331 0.000 1.049 29 K CA 1.094 57.218 56.287 -0.273 0.000 0.931 29 K CB -0.135 32.264 32.500 -0.168 0.000 0.714 29 K HN 0.338 nan 8.250 nan 0.000 0.440 30 Q N 0.796 120.328 119.800 -0.446 0.000 2.084 30 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 30 Q C 2.305 178.145 176.000 -0.268 0.000 0.978 30 Q CA 1.256 56.802 55.803 -0.428 0.000 0.844 30 Q CB -0.287 28.087 28.738 -0.607 0.000 0.898 30 Q HN 0.374 nan 8.270 nan 0.000 0.426 31 L N 0.645 121.718 121.223 -0.249 0.000 2.046 31 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 31 L C 2.614 179.375 176.870 -0.182 0.000 1.077 31 L CA 1.324 56.051 54.840 -0.187 0.000 0.747 31 L CB -0.404 41.547 42.059 -0.180 0.000 0.896 31 L HN 0.290 nan 8.230 nan 0.000 0.432 32 Q N -0.259 119.385 119.800 -0.260 0.000 2.020 32 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 32 Q C 2.393 178.346 176.000 -0.077 0.000 0.982 32 Q CA 1.582 57.251 55.803 -0.224 0.000 0.838 32 Q CB -0.380 28.057 28.738 -0.502 0.000 0.899 32 Q HN 0.545 nan 8.270 nan 0.000 0.423 33 A N 1.302 124.060 122.820 -0.104 0.000 2.139 33 A HA -0.262 4.057 4.320 -0.001 0.000 0.221 33 A C 2.300 179.860 177.584 -0.039 0.000 1.159 33 A CA 1.934 53.940 52.037 -0.052 0.000 0.662 33 A CB -0.935 18.012 19.000 -0.088 0.000 0.796 33 A HN 0.422 nan 8.150 nan 0.000 0.463 34 R N 0.200 120.667 120.500 -0.056 0.000 2.073 34 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 34 R C 2.535 178.827 176.300 -0.014 0.000 1.134 34 R CA 2.335 58.412 56.100 -0.040 0.000 0.952 34 R CB -1.903 28.366 30.300 -0.051 0.000 0.850 34 R HN 1.058 nan 8.270 nan 0.000 0.433 35 S N -1.893 113.807 115.700 -0.001 0.000 2.423 35 S HA 0.354 4.823 4.470 -0.001 0.000 0.231 35 S C 1.325 175.939 174.600 0.022 0.000 1.014 35 S CA 0.911 59.121 58.200 0.016 0.000 0.965 35 S CB -0.085 63.138 63.200 0.038 0.000 0.785 35 S HN 1.574 nan 8.310 nan 0.000 0.495 36 G N -0.277 108.541 108.800 0.030 0.000 2.403 36 G HA2 0.395 4.355 3.960 -0.001 0.000 0.223 36 G HA3 0.395 4.355 3.960 -0.001 0.000 0.223 36 G C -0.173 174.755 174.900 0.047 0.000 1.287 36 G CA -0.488 44.630 45.100 0.029 0.000 0.982 36 G HN 0.752 nan 8.290 nan 0.000 0.471 37 G N -0.626 108.199 108.800 0.042 0.000 2.544 37 G HA2 0.462 4.422 3.960 -0.001 0.000 0.242 37 G HA3 0.462 4.422 3.960 -0.001 0.000 0.242 37 G C 0.481 175.445 174.900 0.106 0.000 1.247 37 G CA -0.254 44.880 45.100 0.056 0.000 0.840 37 G HN 0.607 nan 8.290 nan 0.000 0.578 38 R N 1.646 122.237 120.500 0.151 0.000 2.515 38 R HA 0.122 4.461 4.340 -0.001 0.000 0.294 38 R C 2.161 178.578 176.300 0.195 0.000 1.021 38 R CA 0.258 56.548 56.100 0.317 0.000 1.081 38 R CB 0.562 31.061 30.300 0.331 0.000 1.263 38 R HN 0.624 nan 8.270 nan 0.000 0.557 39 G N 0.629 109.465 108.800 0.060 0.000 2.450 39 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 39 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 39 G C 1.339 176.199 174.900 -0.066 0.000 1.130 39 G CA 0.858 45.964 45.100 0.010 0.000 0.760 39 G HN 0.450 nan 8.290 nan 0.000 0.557 40 G N -0.642 108.017 108.800 -0.234 0.000 2.598 40 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.215 40 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.215 40 G C 1.060 175.652 174.900 -0.514 0.000 1.131 40 G CA 0.013 44.846 45.100 -0.444 0.000 0.785 40 G HN 0.545 nan 8.290 nan 0.000 0.539 41 W N -0.642 120.688 121.300 0.049 0.000 3.239 41 W HA 0.472 5.132 4.660 -0.001 0.000 0.368 41 W C 1.965 178.596 176.519 0.188 0.000 1.154 41 W CA -0.952 56.469 57.345 0.126 0.000 1.860 41 W CB 0.152 29.675 29.460 0.106 0.000 1.094 41 W HN 0.079 nan 8.180 nan 0.000 0.643 42 M N 1.171 120.914 119.600 0.238 0.000 2.082 42 M HA -0.263 4.216 4.480 -0.001 0.000 0.258 42 M C 2.302 178.707 176.300 0.175 0.000 1.069 42 M CA 2.138 57.543 55.300 0.176 0.000 1.102 42 M CB -0.099 32.554 32.600 0.088 0.000 1.336 42 M HN -0.034 nan 8.290 nan 0.000 0.404 43 E N -0.959 119.343 120.200 0.170 0.000 2.072 43 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 43 E C 1.727 178.455 176.600 0.214 0.000 0.985 43 E CA 1.744 58.233 56.400 0.148 0.000 0.801 43 E CB -0.764 29.009 29.700 0.122 0.000 0.750 43 E HN 0.675 nan 8.360 nan 0.000 0.452 44 W N 1.491 122.889 121.300 0.163 0.000 2.335 44 W HA -0.165 4.494 4.660 -0.001 0.000 0.311 44 W C 1.524 178.123 176.519 0.134 0.000 1.213 44 W CA 2.129 59.587 57.345 0.189 0.000 1.274 44 W CB -0.378 29.281 29.460 0.333 0.000 1.148 44 W HN 0.090 nan 8.180 nan 0.000 0.498 45 D N -0.565 119.986 120.400 0.252 0.000 2.144 45 D HA -0.205 4.434 4.640 -0.001 0.000 0.199 45 D C 2.167 178.429 176.300 -0.064 0.000 0.984 45 D CA 1.478 55.504 54.000 0.044 0.000 0.834 45 D CB -0.520 40.384 40.800 0.174 0.000 0.955 45 D HN 0.215 nan 8.370 nan 0.000 0.465 46 R N 0.769 121.264 120.500 -0.008 0.000 2.081 46 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 46 R C 1.907 178.144 176.300 -0.104 0.000 1.131 46 R CA 1.239 57.314 56.100 -0.043 0.000 0.960 46 R CB 0.087 30.381 30.300 -0.011 0.000 0.856 46 R HN 0.240 nan 8.270 nan 0.000 0.436 47 E N 0.226 120.361 120.200 -0.109 0.000 2.072 47 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 47 E C 2.060 178.592 176.600 -0.114 0.000 0.985 47 E CA 0.967 57.301 56.400 -0.110 0.000 0.801 47 E CB -0.020 29.670 29.700 -0.016 0.000 0.750 47 E HN 0.296 nan 8.360 nan 0.000 0.452 48 I N 1.917 122.314 120.570 -0.287 0.000 2.163 48 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 48 I C 1.874 177.882 176.117 -0.180 0.000 1.085 48 I CA 1.504 62.615 61.300 -0.315 0.000 1.347 48 I CB -1.255 36.382 38.000 -0.604 0.000 1.044 48 I HN 0.173 nan 8.210 nan 0.000 0.408 49 N N 0.822 119.418 118.700 -0.173 0.000 2.104 49 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 49 N C 1.514 176.932 175.510 -0.154 0.000 1.024 49 N CA 1.230 54.197 53.050 -0.138 0.000 0.853 49 N CB -0.109 38.319 38.487 -0.098 0.000 1.008 49 N HN 0.370 nan 8.380 nan 0.000 0.424 50 N N 0.231 118.823 118.700 -0.179 0.000 2.142 50 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 50 N C 1.269 176.619 175.510 -0.267 0.000 1.023 50 N CA 1.021 53.926 53.050 -0.242 0.000 0.852 50 N CB -0.401 37.891 38.487 -0.326 0.000 0.998 50 N HN 0.324 nan 8.380 nan 0.000 0.424 51 Y N 1.146 121.363 120.300 -0.138 0.000 2.314 51 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 51 Y C 2.449 178.253 175.900 -0.160 0.000 1.129 51 Y CA 0.940 58.964 58.100 -0.128 0.000 1.201 51 Y CB -0.657 37.728 38.460 -0.125 0.000 0.999 51 Y HN 0.040 nan 8.280 nan 0.000 0.541 52 T N -1.216 113.290 114.554 -0.080 0.000 2.821 52 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 52 T C 2.185 176.629 174.700 -0.427 0.000 1.046 52 T CA 1.582 63.527 62.100 -0.260 0.000 1.139 52 T CB -0.273 68.410 68.868 -0.308 0.000 0.871 52 T HN 0.247 nan 8.240 nan 0.000 0.454 53 S N 1.208 116.740 115.700 -0.279 0.000 2.368 53 S HA 0.079 4.548 4.470 -0.001 0.000 0.224 53 S C 2.022 176.569 174.600 -0.088 0.000 1.029 53 S CA 0.725 58.807 58.200 -0.196 0.000 0.988 53 S CB -0.406 62.720 63.200 -0.124 0.000 0.838 53 S HN 0.355 nan 8.310 nan 0.000 0.462 54 L N 1.082 122.263 121.223 -0.070 0.000 2.012 54 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 54 L C 2.193 179.074 176.870 0.019 0.000 1.073 54 L CA 1.309 56.141 54.840 -0.014 0.000 0.748 54 L CB -0.631 41.436 42.059 0.013 0.000 0.891 54 L HN 0.320 nan 8.230 nan 0.000 0.431 55 I N -1.223 119.355 120.570 0.014 0.000 2.226 55 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 55 I C 2.418 178.609 176.117 0.122 0.000 1.100 55 I CA 1.346 62.675 61.300 0.049 0.000 1.374 55 I CB -0.561 37.459 38.000 0.033 0.000 1.057 55 I HN 0.317 nan 8.210 nan 0.000 0.413 56 H N -0.178 118.881 119.070 -0.020 0.000 2.353 56 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 56 H C 2.604 177.921 175.328 -0.018 0.000 1.090 56 H CA 1.201 57.233 56.048 -0.027 0.000 1.327 56 H CB 0.134 29.879 29.762 -0.028 0.000 1.383 56 H HN 0.244 nan 8.280 nan 0.000 0.508 57 S N 0.602 116.373 115.700 0.118 0.000 2.356 57 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 57 S C 2.265 176.889 174.600 0.040 0.000 1.032 57 S CA 0.832 59.066 58.200 0.057 0.000 1.005 57 S CB -0.219 63.000 63.200 0.032 0.000 0.867 57 S HN 0.238 nan 8.310 nan 0.000 0.449 58 L N 0.916 122.164 121.223 0.041 0.000 2.046 58 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 58 L C 2.174 179.059 176.870 0.025 0.000 1.077 58 L CA 1.090 55.948 54.840 0.029 0.000 0.747 58 L CB -0.525 41.552 42.059 0.030 0.000 0.896 58 L HN 0.310 nan 8.230 nan 0.000 0.432 59 I N -0.364 120.225 120.570 0.031 0.000 2.252 59 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 59 I C 2.610 178.728 176.117 0.003 0.000 1.102 59 I CA 1.188 62.496 61.300 0.014 0.000 1.385 59 I CB -0.195 37.808 38.000 0.006 0.000 1.064 59 I HN 0.270 nan 8.210 nan 0.000 0.414 60 E N 1.478 121.680 120.200 0.004 0.000 2.077 60 E HA -0.293 4.056 4.350 -0.001 0.000 0.193 60 E C 2.017 178.618 176.600 0.002 0.000 0.989 60 E CA 1.712 58.111 56.400 -0.003 0.000 0.800 60 E CB -0.155 29.545 29.700 -0.000 0.000 0.746 60 E HN 0.489 nan 8.360 nan 0.000 0.452 61 E N -0.465 119.739 120.200 0.007 0.000 2.072 61 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 61 E C 1.819 178.422 176.600 0.005 0.000 0.985 61 E CA 1.355 57.759 56.400 0.007 0.000 0.801 61 E CB -0.161 29.544 29.700 0.009 0.000 0.750 61 E HN 0.200 nan 8.360 nan 0.000 0.452 62 S N 0.544 116.248 115.700 0.006 0.000 2.423 62 S HA -0.087 4.382 4.470 -0.001 0.000 0.231 62 S C 0.848 175.450 174.600 0.002 0.000 1.014 62 S CA 0.655 58.858 58.200 0.005 0.000 0.965 62 S CB -0.053 63.151 63.200 0.006 0.000 0.785 62 S HN 0.319 nan 8.310 nan 0.000 0.495 63 Q N 0.000 119.800 119.800 0.000 0.000 2.315 63 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 63 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 63 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 63 Q HN 0.000 nan 8.270 nan 0.000 0.481