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 2xte_1_E DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 I N 3.828 124.396 120.570 -0.002 0.000 2.468 3 I HA 0.771 4.941 4.170 -0.001 0.000 0.284 3 I C 0.262 176.387 176.117 0.014 0.000 1.038 3 I CA 0.373 61.675 61.300 0.004 0.000 1.083 3 I CB 0.511 38.512 38.000 0.002 0.000 1.223 3 I HN 0.784 nan 8.210 nan 0.000 0.443 4 T N 3.022 117.585 114.554 0.016 0.000 2.856 4 T HA 0.180 4.530 4.350 -0.001 0.000 0.306 4 T C 1.486 176.209 174.700 0.038 0.000 1.062 4 T CA 0.644 62.757 62.100 0.022 0.000 1.083 4 T CB 1.054 69.932 68.868 0.016 0.000 0.984 4 T HN 1.076 nan 8.240 nan 0.000 0.542 5 S N 1.308 117.032 115.700 0.039 0.000 2.389 5 S HA -0.257 4.212 4.470 -0.001 0.000 0.229 5 S C 1.501 176.150 174.600 0.081 0.000 1.048 5 S CA 2.358 60.591 58.200 0.055 0.000 1.117 5 S CB -1.121 62.105 63.200 0.044 0.000 1.020 5 S HN 0.864 nan 8.310 nan 0.000 0.430 6 D N 0.934 121.376 120.400 0.071 0.000 2.133 6 D HA -0.135 4.505 4.640 -0.001 0.000 0.192 6 D C 2.054 178.441 176.300 0.146 0.000 1.001 6 D CA 1.767 55.825 54.000 0.096 0.000 0.844 6 D CB -0.503 40.329 40.800 0.053 0.000 0.944 6 D HN 0.663 nan 8.370 nan 0.000 0.447 7 E N -0.074 120.189 120.200 0.104 0.000 2.153 7 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 7 E C 2.123 178.816 176.600 0.154 0.000 0.988 7 E CA 0.575 57.045 56.400 0.118 0.000 0.811 7 E CB 0.000 29.735 29.700 0.058 0.000 0.746 7 E HN 0.171 nan 8.360 nan 0.000 0.466 8 V N 1.292 121.281 119.914 0.126 0.000 2.407 8 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 8 V C 1.567 177.757 176.094 0.161 0.000 1.041 8 V CA 1.653 64.019 62.300 0.111 0.000 1.040 8 V CB -0.224 31.640 31.823 0.069 0.000 0.671 8 V HN 0.153 nan 8.190 nan 0.000 0.455 9 N N 0.355 119.190 118.700 0.226 0.000 2.036 9 N HA -0.229 4.511 4.740 -0.001 0.000 0.195 9 N C 1.643 177.383 175.510 0.382 0.000 1.037 9 N CA 2.374 55.651 53.050 0.378 0.000 0.855 9 N CB -0.796 37.901 38.487 0.350 0.000 1.033 9 N HN 0.623 nan 8.380 nan 0.000 0.423 10 F N 0.604 120.676 119.950 0.202 0.000 2.216 10 F HA -0.085 4.442 4.527 0.000 0.000 0.300 10 F C 1.986 177.902 175.800 0.193 0.000 1.085 10 F CA 0.650 58.768 58.000 0.197 0.000 1.326 10 F CB -0.138 38.929 39.000 0.111 0.000 1.027 10 F HN -0.012 nan 8.300 nan 0.000 0.497 11 L N -0.720 120.668 121.223 0.275 0.000 2.141 11 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 11 L C 2.215 179.113 176.870 0.047 0.000 1.094 11 L CA 1.211 56.147 54.840 0.159 0.000 0.763 11 L CB -0.708 41.425 42.059 0.123 0.000 0.908 11 L HN 0.018 nan 8.230 nan 0.000 0.437 12 V N -1.882 118.037 119.914 0.007 0.000 2.346 12 V HA -0.282 3.838 4.120 -0.001 0.000 0.244 12 V C 2.152 178.147 176.094 -0.166 0.000 1.037 12 V CA 1.487 63.720 62.300 -0.112 0.000 1.029 12 V CB -0.656 31.009 31.823 -0.264 0.000 0.663 12 V HN 0.502 nan 8.190 nan 0.000 0.454 13 Y N 1.488 121.619 120.300 -0.282 0.000 2.069 13 Y HA -0.318 4.231 4.550 -0.000 0.000 0.278 13 Y C 2.740 178.514 175.900 -0.210 0.000 1.175 13 Y CA 2.019 60.001 58.100 -0.196 0.000 1.134 13 Y CB -0.227 38.210 38.460 -0.039 0.000 0.965 13 Y HN 0.050 nan 8.280 nan 0.000 0.498 14 R N -0.648 119.712 120.500 -0.233 0.000 2.091 14 R HA -0.237 4.103 4.340 -0.001 0.000 0.238 14 R C 2.184 178.396 176.300 -0.147 0.000 1.136 14 R CA 1.879 57.837 56.100 -0.236 0.000 0.959 14 R CB -1.640 28.579 30.300 -0.135 0.000 0.856 14 R HN 0.602 nan 8.270 nan 0.000 0.437 15 Y N 1.331 121.519 120.300 -0.187 0.000 2.242 15 Y HA -0.131 4.419 4.550 -0.001 0.000 0.291 15 Y C 2.117 177.932 175.900 -0.143 0.000 1.137 15 Y CA 1.229 59.242 58.100 -0.145 0.000 1.181 15 Y CB -0.379 37.989 38.460 -0.154 0.000 0.989 15 Y HN -0.074 nan 8.280 nan 0.000 0.527 16 L N 0.019 121.047 121.223 -0.325 0.000 1.994 16 L HA -0.297 4.042 4.340 -0.001 0.000 0.208 16 L C 2.631 179.355 176.870 -0.242 0.000 1.071 16 L CA 1.968 56.615 54.840 -0.321 0.000 0.745 16 L CB -0.764 41.142 42.059 -0.256 0.000 0.892 16 L HN 0.250 nan 8.230 nan 0.000 0.431 17 Q N -0.144 119.448 119.800 -0.346 0.000 2.030 17 Q HA -0.273 4.067 4.340 -0.001 0.000 0.204 17 Q C 2.110 177.990 176.000 -0.200 0.000 0.986 17 Q CA 1.913 57.540 55.803 -0.293 0.000 0.843 17 Q CB -0.257 28.250 28.738 -0.385 0.000 0.904 17 Q HN 0.545 nan 8.270 nan 0.000 0.420 18 E N 0.056 120.142 120.200 -0.191 0.000 2.204 18 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 18 E C 1.615 178.138 176.600 -0.129 0.000 0.990 18 E CA 0.984 57.308 56.400 -0.127 0.000 0.821 18 E CB 0.160 29.814 29.700 -0.078 0.000 0.750 18 E HN 0.133 nan 8.360 nan 0.000 0.477 19 S N -0.994 114.603 115.700 -0.171 0.000 2.535 19 S HA 0.180 4.650 4.470 -0.001 0.000 0.214 19 S C 1.023 175.483 174.600 -0.234 0.000 0.980 19 S CA 0.403 58.521 58.200 -0.136 0.000 0.907 19 S CB 1.186 64.337 63.200 -0.082 0.000 0.790 19 S HN 0.433 nan 8.310 nan 0.000 0.510 20 G N 1.526 110.193 108.800 -0.222 0.000 2.204 20 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 20 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 20 G C -0.141 174.486 174.900 -0.456 0.000 1.062 20 G CA -0.485 44.435 45.100 -0.301 0.000 0.798 20 G HN 0.465 nan 8.290 nan 0.000 0.496 21 F N 1.169 120.998 119.950 -0.202 0.000 2.759 21 F HA 0.446 4.973 4.527 -0.000 0.000 0.322 21 F C 1.709 177.438 175.800 -0.118 0.000 1.199 21 F CA 0.417 58.331 58.000 -0.144 0.000 1.272 21 F CB 0.927 39.824 39.000 -0.172 0.000 1.467 21 F HN 0.188 nan 8.300 nan 0.000 0.561 22 S N -0.241 115.405 115.700 -0.090 0.000 2.371 22 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 22 S C 2.265 176.837 174.600 -0.047 0.000 1.029 22 S CA 1.033 59.153 58.200 -0.133 0.000 0.978 22 S CB -0.157 62.882 63.200 -0.269 0.000 0.833 22 S HN 0.514 nan 8.310 nan 0.000 0.466 23 H N 0.919 120.031 119.070 0.069 0.000 2.319 23 H HA -0.000 4.555 4.556 -0.001 0.000 0.299 23 H C 2.564 178.014 175.328 0.203 0.000 1.092 23 H CA 1.683 57.803 56.048 0.121 0.000 1.302 23 H CB -0.722 29.086 29.762 0.077 0.000 1.373 23 H HN 0.348 nan 8.280 nan 0.000 0.497 24 S N 0.585 116.459 115.700 0.289 0.000 2.355 24 S HA -0.079 4.391 4.470 -0.001 0.000 0.222 24 S C 2.528 177.262 174.600 0.224 0.000 1.031 24 S CA 0.825 59.165 58.200 0.233 0.000 0.993 24 S CB -0.392 62.918 63.200 0.183 0.000 0.859 24 S HN 0.549 nan 8.310 nan 0.000 0.453 25 A N 1.300 124.211 122.820 0.152 0.000 1.940 25 A HA -0.224 4.096 4.320 -0.001 0.000 0.221 25 A C 1.921 179.668 177.584 0.272 0.000 1.190 25 A CA 2.064 54.157 52.037 0.094 0.000 0.647 25 A CB -1.019 17.920 19.000 -0.102 0.000 0.821 25 A HN 0.534 nan 8.150 nan 0.000 0.457 26 F N 1.197 121.229 119.950 0.136 0.000 2.146 26 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 26 F C 2.411 178.306 175.800 0.158 0.000 1.096 26 F CA 2.260 60.350 58.000 0.151 0.000 1.275 26 F CB -0.654 38.409 39.000 0.105 0.000 1.008 26 F HN 0.204 nan 8.300 nan 0.000 0.480 27 T N 0.641 115.236 114.554 0.068 0.000 2.770 27 T HA -0.155 4.195 4.350 -0.001 0.000 0.263 27 T C 1.677 176.351 174.700 -0.043 0.000 1.039 27 T CA 1.446 63.511 62.100 -0.057 0.000 1.142 27 T CB -0.841 68.098 68.868 0.119 0.000 0.868 27 T HN 0.350 nan 8.240 nan 0.000 0.435 28 F N 2.321 122.261 119.950 -0.017 0.000 2.046 28 F HA -0.015 4.512 4.527 -0.001 0.000 0.297 28 F C 2.478 178.260 175.800 -0.030 0.000 1.123 28 F CA 1.479 59.480 58.000 0.002 0.000 1.199 28 F CB -1.059 37.990 39.000 0.081 0.000 0.972 28 F HN 0.190 nan 8.300 nan 0.000 0.474 29 G N 0.472 109.371 108.800 0.165 0.000 2.624 29 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.221 29 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.221 29 G C 1.723 176.428 174.900 -0.325 0.000 1.169 29 G CA 2.339 47.386 45.100 -0.090 0.000 0.771 29 G HN 0.368 nan 8.290 nan 0.000 0.598 30 I N 0.227 120.588 120.570 -0.348 0.000 2.500 30 I HA 0.075 4.245 4.170 -0.001 0.000 0.252 30 I C 2.463 178.304 176.117 -0.460 0.000 1.142 30 I CA 1.338 62.421 61.300 -0.361 0.000 1.451 30 I CB -0.746 37.013 38.000 -0.401 0.000 1.093 30 I HN 0.515 nan 8.210 nan 0.000 0.430 31 E N 1.038 120.959 120.200 -0.466 0.000 2.152 31 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 31 E C 1.783 177.959 176.600 -0.708 0.000 0.983 31 E CA 1.303 57.404 56.400 -0.498 0.000 0.818 31 E CB -0.007 29.511 29.700 -0.304 0.000 0.758 31 E HN 0.659 nan 8.360 nan 0.000 0.467 32 S N -0.020 115.212 115.700 -0.780 0.000 2.506 32 S HA 0.051 4.520 4.470 -0.001 0.000 0.245 32 S C -0.374 173.954 174.600 -0.453 0.000 1.088 32 S CA -0.607 57.180 58.200 -0.689 0.000 1.099 32 S CB -0.242 62.329 63.200 -1.048 0.000 0.805 32 S HN 0.270 nan 8.310 nan 0.000 0.461 33 H N -0.032 118.884 119.070 -0.256 0.000 2.151 33 H HA -0.139 4.417 4.556 -0.001 0.000 0.329 33 H C 1.448 176.675 175.328 -0.169 0.000 0.945 33 H CA 0.788 56.728 56.048 -0.179 0.000 1.093 33 H CB -1.937 27.751 29.762 -0.123 0.000 1.568 33 H HN 0.527 nan 8.280 nan 0.000 0.360 34 I N 0.735 121.199 120.570 -0.176 0.000 2.394 34 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 34 I C 2.377 178.439 176.117 -0.091 0.000 1.136 34 I CA 1.476 62.671 61.300 -0.174 0.000 1.425 34 I CB -0.550 37.200 38.000 -0.418 0.000 1.079 34 I HN 0.738 nan 8.210 nan 0.000 0.425 35 S N -0.587 115.064 115.700 -0.083 0.000 2.419 35 S HA -0.281 4.189 4.470 -0.001 0.000 0.233 35 S C 1.828 176.422 174.600 -0.010 0.000 1.016 35 S CA 1.317 59.499 58.200 -0.029 0.000 0.974 35 S CB -0.751 62.439 63.200 -0.017 0.000 0.786 35 S HN 0.707 nan 8.310 nan 0.000 0.492 36 Q N 1.329 121.123 119.800 -0.009 0.000 2.515 36 Q HA 0.271 4.611 4.340 -0.001 0.000 0.214 36 Q C 0.114 176.106 176.000 -0.013 0.000 0.971 36 Q CA 0.024 55.820 55.803 -0.012 0.000 0.952 36 Q CB -0.127 28.603 28.738 -0.014 0.000 0.999 36 Q HN 0.473 nan 8.270 nan 0.000 0.524 37 S N -0.439 115.256 115.700 -0.009 0.000 2.565 37 S HA 0.308 4.777 4.470 -0.001 0.000 0.290 37 S C -0.110 174.456 174.600 -0.056 0.000 1.150 37 S CA -0.742 57.448 58.200 -0.016 0.000 1.058 37 S CB 0.866 64.080 63.200 0.023 0.000 1.032 37 S HN 0.261 nan 8.310 nan 0.000 0.510 38 N N 1.656 120.313 118.700 -0.072 0.000 2.484 38 N HA 0.219 4.959 4.740 -0.001 0.000 0.245 38 N C -0.672 174.747 175.510 -0.151 0.000 1.184 38 N CA 0.084 53.080 53.050 -0.090 0.000 0.884 38 N CB -0.237 38.213 38.487 -0.061 0.000 1.182 38 N HN 0.289 nan 8.380 nan 0.000 0.493 39 I N -0.285 120.128 120.570 -0.262 0.000 2.577 39 I HA 0.307 4.477 4.170 -0.001 0.000 0.305 39 I C 0.453 176.349 176.117 -0.368 0.000 0.986 39 I CA -1.280 59.754 61.300 -0.442 0.000 1.189 39 I CB 1.375 38.760 38.000 -1.025 0.000 1.355 39 I HN 0.130 nan 8.210 nan 0.000 0.476 40 N N 2.355 120.882 118.700 -0.288 0.000 2.527 40 N HA 0.379 5.119 4.740 -0.001 0.000 0.236 40 N C 0.987 176.410 175.510 -0.145 0.000 0.999 40 N CA 0.052 53.002 53.050 -0.166 0.000 0.935 40 N CB 1.451 39.887 38.487 -0.084 0.000 1.132 40 N HN 0.862 nan 8.380 nan 0.000 0.511 41 G N 0.882 109.641 108.800 -0.068 0.000 2.464 41 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 41 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 41 G C 1.376 176.389 174.900 0.188 0.000 1.138 41 G CA 1.177 46.409 45.100 0.220 0.000 0.793 41 G HN 0.607 nan 8.290 nan 0.000 0.539 42 T N -0.475 114.144 114.554 0.109 0.000 2.849 42 T HA 0.003 4.352 4.350 -0.001 0.000 0.270 42 T C 2.275 177.012 174.700 0.061 0.000 1.066 42 T CA 0.904 63.051 62.100 0.079 0.000 1.130 42 T CB -0.206 68.694 68.868 0.053 0.000 0.864 42 T HN 0.182 nan 8.240 nan 0.000 0.481 43 L N 0.699 121.948 121.223 0.043 0.000 2.418 43 L HA 0.253 4.593 4.340 -0.001 0.000 0.218 43 L C 0.461 177.364 176.870 0.056 0.000 1.125 43 L CA -0.015 54.843 54.840 0.031 0.000 0.835 43 L CB 0.218 42.276 42.059 -0.003 0.000 0.953 43 L HN 0.172 nan 8.230 nan 0.000 0.454 44 V N 1.807 121.785 119.914 0.107 0.000 2.405 44 V HA 0.148 4.268 4.120 -0.001 0.000 0.264 44 V C -1.850 174.325 176.094 0.135 0.000 1.048 44 V CA -1.318 61.079 62.300 0.162 0.000 0.966 44 V CB 0.373 32.405 31.823 0.348 0.000 1.015 44 V HN 0.060 nan 8.190 nan 0.000 0.477 45 P HA 0.313 nan 4.420 nan 0.000 0.274 45 P C -2.571 174.775 177.300 0.077 0.000 1.260 45 P CA -1.152 61.992 63.100 0.073 0.000 0.793 45 P CB -0.122 31.610 31.700 0.054 0.000 1.048 46 P HA 0.230 nan 4.420 nan 0.000 0.276 46 P C -0.172 177.163 177.300 0.059 0.000 1.261 46 P CA -0.063 63.071 63.100 0.056 0.000 0.800 46 P CB 0.097 31.822 31.700 0.042 0.000 1.066 47 A N -0.034 122.829 122.820 0.071 0.000 3.100 47 A HA -0.256 4.063 4.320 -0.001 0.000 0.268 47 A C 1.874 179.496 177.584 0.063 0.000 1.227 47 A CA 1.755 53.839 52.037 0.080 0.000 0.967 47 A CB -2.584 16.450 19.000 0.056 0.000 1.066 47 A HN 0.694 nan 8.150 nan 0.000 0.787 48 A N -1.327 121.535 122.820 0.070 0.000 1.899 48 A HA -0.234 4.086 4.320 -0.001 0.000 0.230 48 A C 2.007 179.607 177.584 0.028 0.000 1.593 48 A CA 2.775 54.850 52.037 0.064 0.000 0.728 48 A CB -0.823 18.236 19.000 0.098 0.000 0.848 48 A HN 1.592 nan 8.150 nan 0.000 0.490 49 L N -0.597 120.629 121.223 0.005 0.000 1.948 49 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 49 L C 2.738 179.548 176.870 -0.100 0.000 1.074 49 L CA 2.280 57.072 54.840 -0.081 0.000 0.753 49 L CB -0.669 41.268 42.059 -0.203 0.000 0.888 49 L HN 0.431 nan 8.230 nan 0.000 0.432 50 I N -0.419 120.082 120.570 -0.114 0.000 2.093 50 I HA -0.394 3.776 4.170 -0.001 0.000 0.239 50 I C 2.858 178.949 176.117 -0.044 0.000 1.026 50 I CA 1.807 63.055 61.300 -0.085 0.000 1.295 50 I CB -2.197 35.795 38.000 -0.013 0.000 1.007 50 I HN 0.712 nan 8.210 nan 0.000 0.401 51 S N 0.288 115.979 115.700 -0.014 0.000 2.368 51 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 51 S C 2.080 176.672 174.600 -0.013 0.000 1.030 51 S CA 1.668 59.865 58.200 -0.006 0.000 0.999 51 S CB -1.088 62.117 63.200 0.008 0.000 0.844 51 S HN 0.471 nan 8.310 nan 0.000 0.459 52 I N 1.163 121.722 120.570 -0.019 0.000 2.315 52 I HA 0.034 4.204 4.170 -0.001 0.000 0.248 52 I C 2.489 178.585 176.117 -0.034 0.000 1.117 52 I CA 0.914 62.199 61.300 -0.025 0.000 1.404 52 I CB -1.367 36.620 38.000 -0.022 0.000 1.071 52 I HN 0.403 nan 8.210 nan 0.000 0.419 53 L N 0.043 121.236 121.223 -0.049 0.000 2.217 53 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 53 L C 2.509 179.357 176.870 -0.036 0.000 1.107 53 L CA 1.599 56.405 54.840 -0.057 0.000 0.783 53 L CB -0.579 41.421 42.059 -0.099 0.000 0.919 53 L HN 0.340 nan 8.230 nan 0.000 0.442 54 Q N -0.004 119.779 119.800 -0.028 0.000 2.020 54 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 54 Q C 2.137 178.139 176.000 0.003 0.000 0.982 54 Q CA 1.871 57.667 55.803 -0.011 0.000 0.838 54 Q CB -0.123 28.611 28.738 -0.006 0.000 0.899 54 Q HN 0.312 nan 8.270 nan 0.000 0.423 55 K N -0.650 119.751 120.400 0.002 0.000 2.283 55 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 55 K C 1.899 178.520 176.600 0.035 0.000 1.048 55 K CA 0.789 57.086 56.287 0.016 0.000 0.948 55 K CB -0.317 32.181 32.500 -0.002 0.000 0.742 55 K HN 0.445 nan 8.250 nan 0.000 0.458 56 G N 1.597 110.408 108.800 0.018 0.000 2.459 56 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 56 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 56 G C 1.380 176.333 174.900 0.088 0.000 1.183 56 G CA 0.579 45.705 45.100 0.044 0.000 0.776 56 G HN 0.078 nan 8.290 nan 0.000 0.552 57 L N 0.519 121.772 121.223 0.049 0.000 2.046 57 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 57 L C 3.061 179.964 176.870 0.055 0.000 1.077 57 L CA 1.463 56.328 54.840 0.042 0.000 0.747 57 L CB -1.007 41.062 42.059 0.018 0.000 0.896 57 L HN 0.317 nan 8.230 nan 0.000 0.432 58 Q N -1.665 118.172 119.800 0.060 0.000 2.062 58 Q HA -0.317 4.022 4.340 -0.001 0.000 0.209 58 Q C 2.258 178.320 176.000 0.102 0.000 0.996 58 Q CA 2.410 58.253 55.803 0.067 0.000 0.859 58 Q CB -0.547 28.230 28.738 0.066 0.000 0.920 58 Q HN 0.493 nan 8.270 nan 0.000 0.415 59 Y N 0.647 120.943 120.300 -0.006 0.000 2.333 59 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 59 Y C 2.003 177.899 175.900 -0.006 0.000 1.144 59 Y CA 0.721 58.818 58.100 -0.005 0.000 1.228 59 Y CB 0.023 38.479 38.460 -0.005 0.000 0.985 59 Y HN -0.121 nan 8.280 nan 0.000 0.542 60 V N 0.219 120.171 119.914 0.064 0.000 2.244 60 V HA -0.294 3.826 4.120 -0.001 0.000 0.244 60 V C 2.033 178.091 176.094 -0.059 0.000 1.042 60 V CA 2.400 64.690 62.300 -0.016 0.000 1.006 60 V CB -0.513 31.321 31.823 0.019 0.000 0.641 60 V HN 0.362 nan 8.190 nan 0.000 0.446 61 E N 0.492 120.677 120.200 -0.026 0.000 2.110 61 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 61 E C 2.167 178.738 176.600 -0.050 0.000 0.988 61 E CA 1.365 57.747 56.400 -0.030 0.000 0.804 61 E CB -0.386 29.308 29.700 -0.010 0.000 0.745 61 E HN 0.592 nan 8.360 nan 0.000 0.458 62 A N 1.067 123.850 122.820 -0.061 0.000 2.014 62 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 62 A C 1.856 179.367 177.584 -0.123 0.000 1.163 62 A CA 1.025 53.019 52.037 -0.072 0.000 0.652 62 A CB -0.176 18.797 19.000 -0.045 0.000 0.808 62 A HN 0.133 nan 8.150 nan 0.000 0.449 63 E N -0.711 119.371 120.200 -0.195 0.000 2.158 63 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 63 E C 1.882 178.411 176.600 -0.119 0.000 0.982 63 E CA 0.943 57.221 56.400 -0.204 0.000 0.823 63 E CB -0.116 29.402 29.700 -0.303 0.000 0.766 63 E HN 0.486 nan 8.360 nan 0.000 0.468 64 I N 0.953 121.468 120.570 -0.093 0.000 2.233 64 I HA -0.204 3.966 4.170 -0.001 0.000 0.243 64 I C 2.716 178.805 176.117 -0.046 0.000 1.093 64 I CA 1.535 62.799 61.300 -0.059 0.000 1.380 64 I CB -0.806 37.167 38.000 -0.045 0.000 1.067 64 I HN 0.328 nan 8.210 nan 0.000 0.413 65 S N 1.240 116.914 115.700 -0.044 0.000 2.423 65 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 65 S C 2.137 176.718 174.600 -0.031 0.000 1.014 65 S CA 1.412 59.593 58.200 -0.032 0.000 0.965 65 S CB -1.169 62.016 63.200 -0.026 0.000 0.785 65 S HN 0.679 nan 8.310 nan 0.000 0.495 66 I N 0.097 120.643 120.570 -0.040 0.000 2.252 66 I HA 0.133 4.303 4.170 -0.001 0.000 0.245 66 I C 0.982 177.080 176.117 -0.031 0.000 1.102 66 I CA 0.160 61.439 61.300 -0.035 0.000 1.385 66 I CB -2.250 35.724 38.000 -0.042 0.000 1.064 66 I HN 0.378 nan 8.210 nan 0.000 0.414 67 N N 0.000 118.679 118.700 -0.035 0.000 1.763 67 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 67 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 67 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667