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 1kq1_1_I DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.470 175.510 -0.067 0.000 1.280 6 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 6 N CB 0.000 38.466 38.487 -0.034 0.000 1.341 7 I N 1.811 122.343 120.570 -0.064 0.000 2.179 7 I HA -0.219 3.951 4.170 0.000 0.000 0.242 7 I C 2.265 178.301 176.117 -0.134 0.000 1.088 7 I CA 1.603 62.852 61.300 -0.086 0.000 1.357 7 I CB -1.124 36.841 38.000 -0.058 0.000 1.051 7 I HN 0.506 nan 8.210 nan 0.000 0.409 8 Q N 0.791 120.520 119.800 -0.118 0.000 2.050 8 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 8 Q C 1.693 177.527 176.000 -0.276 0.000 0.980 8 Q CA 1.848 57.547 55.803 -0.173 0.000 0.840 8 Q CB 0.090 28.774 28.738 -0.090 0.000 0.898 8 Q HN 0.425 nan 8.270 nan 0.000 0.424 9 D N 0.373 120.660 120.400 -0.189 0.000 2.178 9 D HA -0.121 4.519 4.640 0.000 0.000 0.202 9 D C 1.711 177.876 176.300 -0.225 0.000 0.974 9 D CA 0.982 54.872 54.000 -0.184 0.000 0.841 9 D CB -0.023 40.760 40.800 -0.028 0.000 0.953 9 D HN 0.290 nan 8.370 nan 0.000 0.478 10 K N 0.674 120.953 120.400 -0.202 0.000 2.057 10 K HA -0.020 4.300 4.320 0.000 0.000 0.206 10 K C 2.129 178.519 176.600 -0.350 0.000 1.050 10 K CA 1.029 57.191 56.287 -0.208 0.000 0.935 10 K CB -0.042 32.365 32.500 -0.156 0.000 0.715 10 K HN 0.029 nan 8.250 nan 0.000 0.439 11 A N 1.579 124.112 122.820 -0.477 0.000 1.873 11 A HA -0.099 4.221 4.320 0.000 0.000 0.215 11 A C 2.180 179.011 177.584 -1.255 0.000 1.186 11 A CA 1.095 52.631 52.037 -0.835 0.000 0.616 11 A CB -0.609 17.935 19.000 -0.760 0.000 0.823 11 A HN 0.135 nan 8.150 nan 0.000 0.442 12 L N -0.834 119.816 121.223 -0.954 0.000 2.083 12 L HA -0.185 4.155 4.340 0.000 0.000 0.209 12 L C 2.657 179.200 176.870 -0.546 0.000 1.083 12 L CA 1.645 55.940 54.840 -0.909 0.000 0.752 12 L CB -0.377 40.867 42.059 -1.360 0.000 0.899 12 L HN 0.408 nan 8.230 nan 0.000 0.433 13 E N 0.526 120.514 120.200 -0.353 0.000 2.106 13 E HA -0.231 4.120 4.350 0.000 0.000 0.192 13 E C 1.789 178.347 176.600 -0.070 0.000 0.984 13 E CA 1.516 57.905 56.400 -0.018 0.000 0.806 13 E CB -0.159 29.557 29.700 0.026 0.000 0.750 13 E HN 0.417 nan 8.360 nan 0.000 0.458 14 N N -1.442 117.128 118.700 -0.215 0.000 2.084 14 N HA -0.151 4.589 4.740 0.000 0.000 0.190 14 N C 1.426 176.941 175.510 0.008 0.000 1.030 14 N CA 1.346 54.310 53.050 -0.143 0.000 0.849 14 N CB -0.166 38.178 38.487 -0.239 0.000 1.012 14 N HN 0.052 nan 8.380 nan 0.000 0.423 15 F N 1.426 121.326 119.950 -0.083 0.000 2.134 15 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 15 F C 2.410 178.199 175.800 -0.018 0.000 1.097 15 F CA 0.923 58.884 58.000 -0.066 0.000 1.264 15 F CB -0.966 37.963 39.000 -0.119 0.000 1.001 15 F HN 0.117 nan 8.300 nan 0.000 0.479 16 K N 0.474 120.995 120.400 0.201 0.000 2.025 16 K HA -0.070 4.250 4.320 0.000 0.000 0.207 16 K C 2.271 178.936 176.600 0.109 0.000 1.049 16 K CA 1.173 57.559 56.287 0.165 0.000 0.933 16 K CB -0.287 32.347 32.500 0.224 0.000 0.714 16 K HN 0.139 nan 8.250 nan 0.000 0.438 17 A N 1.517 124.389 122.820 0.087 0.000 1.933 17 A HA -0.117 4.203 4.320 0.000 0.000 0.218 17 A C 1.527 179.142 177.584 0.052 0.000 1.175 17 A CA 1.525 53.596 52.037 0.056 0.000 0.628 17 A CB -0.352 18.670 19.000 0.035 0.000 0.814 17 A HN 0.422 nan 8.150 nan 0.000 0.444 18 N N -0.546 118.194 118.700 0.067 0.000 2.270 18 N HA 0.084 4.824 4.740 0.000 0.000 0.198 18 N C -0.559 174.985 175.510 0.057 0.000 1.117 18 N CA 0.380 53.465 53.050 0.059 0.000 0.845 18 N CB 0.373 38.899 38.487 0.066 0.000 0.980 18 N HN 0.450 nan 8.380 nan 0.000 0.486 19 Q N 0.003 119.842 119.800 0.065 0.000 2.434 19 Q HA -0.137 4.203 4.340 0.000 0.000 0.299 19 Q C -0.662 175.358 176.000 0.034 0.000 1.286 19 Q CA 0.652 56.484 55.803 0.050 0.000 0.872 19 Q CB -2.377 26.381 28.738 0.035 0.000 1.193 19 Q HN 0.164 nan 8.270 nan 0.000 0.466 20 T N 0.441 115.021 114.554 0.044 0.000 2.901 20 T HA 0.177 4.527 4.350 0.000 0.000 0.301 20 T C 0.444 175.098 174.700 -0.077 0.000 1.012 20 T CA -0.499 61.599 62.100 -0.003 0.000 1.135 20 T CB 0.829 69.715 68.868 0.030 0.000 0.936 20 T HN 0.174 nan 8.240 nan 0.000 0.539 21 E N 2.748 122.899 120.200 -0.081 0.000 2.104 21 E HA 0.273 4.623 4.350 0.000 0.000 0.278 21 E C -0.961 175.534 176.600 -0.175 0.000 1.127 21 E CA -0.038 56.303 56.400 -0.098 0.000 0.897 21 E CB 0.034 29.693 29.700 -0.067 0.000 1.043 21 E HN 0.314 nan 8.360 nan 0.000 0.410 22 V N 4.342 124.125 119.914 -0.218 0.000 2.483 22 V HA 0.368 4.488 4.120 0.000 0.000 0.295 22 V C 0.107 176.091 176.094 -0.182 0.000 1.035 22 V CA -0.763 61.353 62.300 -0.306 0.000 0.896 22 V CB 2.179 33.738 31.823 -0.440 0.000 0.986 22 V HN 0.634 nan 8.190 nan 0.000 0.447 23 T N 4.211 118.680 114.554 -0.141 0.000 2.749 23 T HA 0.448 4.798 4.350 0.000 0.000 0.287 23 T C -0.245 174.381 174.700 -0.124 0.000 0.970 23 T CA -0.243 61.766 62.100 -0.152 0.000 0.980 23 T CB 1.228 70.032 68.868 -0.107 0.000 0.924 23 T HN 0.350 nan 8.240 nan 0.000 0.456 24 V N 5.017 124.773 119.914 -0.264 0.000 2.383 24 V HA 0.414 4.534 4.120 0.000 0.000 0.275 24 V C -0.390 175.394 176.094 -0.517 0.000 1.036 24 V CA -0.656 61.416 62.300 -0.380 0.000 0.889 24 V CB 0.303 31.818 31.823 -0.513 0.000 0.985 24 V HN 0.770 nan 8.190 nan 0.000 0.459 25 F N 4.585 124.262 119.950 -0.454 0.000 2.408 25 F HA 0.589 5.116 4.527 0.000 0.000 0.344 25 F C 0.185 175.764 175.800 -0.368 0.000 1.112 25 F CA -0.269 57.552 58.000 -0.298 0.000 1.096 25 F CB 1.127 40.026 39.000 -0.169 0.000 1.129 25 F HN 0.321 nan 8.300 nan 0.000 0.486 26 F N 2.413 122.413 119.950 0.084 0.000 2.375 26 F HA 0.295 4.822 4.527 -0.000 0.000 0.317 26 F C 1.324 177.194 175.800 0.117 0.000 1.124 26 F CA -0.629 57.429 58.000 0.097 0.000 1.050 26 F CB 0.549 39.634 39.000 0.142 0.000 1.314 26 F HN 0.319 nan 8.300 nan 0.000 0.511 27 L N 0.989 122.399 121.223 0.311 0.000 2.127 27 L HA -0.238 4.102 4.340 0.000 0.000 0.211 27 L C 1.933 178.914 176.870 0.185 0.000 1.089 27 L CA 1.290 56.248 54.840 0.198 0.000 0.757 27 L CB -0.598 41.560 42.059 0.166 0.000 0.899 27 L HN 0.668 nan 8.230 nan 0.000 0.434 28 N N 0.187 119.018 118.700 0.218 0.000 2.398 28 N HA -0.017 4.723 4.740 0.000 0.000 0.188 28 N C 1.264 176.890 175.510 0.194 0.000 1.122 28 N CA 0.955 54.102 53.050 0.163 0.000 0.866 28 N CB 0.499 39.056 38.487 0.116 0.000 0.970 28 N HN 0.310 nan 8.380 nan 0.000 0.462 29 G N -0.139 108.816 108.800 0.258 0.000 2.195 29 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 29 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 29 G C -0.184 174.887 174.900 0.285 0.000 0.984 29 G CA 0.087 45.352 45.100 0.274 0.000 0.633 29 G HN 0.494 nan 8.290 nan 0.000 0.525 30 F N 2.720 122.757 119.950 0.144 0.000 2.496 30 F HA 0.547 5.074 4.527 -0.000 0.000 0.344 30 F C 0.778 176.617 175.800 0.064 0.000 1.155 30 F CA 0.333 58.375 58.000 0.070 0.000 1.302 30 F CB 0.617 39.614 39.000 -0.006 0.000 1.159 30 F HN 0.427 nan 8.300 nan 0.000 0.595 31 Q N 6.528 125.638 119.800 -1.150 0.000 2.375 31 Q HA 0.513 4.853 4.340 0.000 0.000 0.271 31 Q C -1.524 173.759 176.000 -1.196 0.000 1.074 31 Q CA -1.136 53.985 55.803 -1.137 0.000 0.808 31 Q CB 2.809 30.757 28.738 -1.317 0.000 1.327 31 Q HN 0.871 nan 8.270 nan 0.000 0.441 32 M N 2.315 121.526 119.600 -0.648 0.000 2.263 32 M HA 0.414 4.894 4.480 0.000 0.000 0.295 32 M C -1.839 174.286 176.300 -0.292 0.000 1.028 32 M CA -0.517 54.556 55.300 -0.378 0.000 0.921 32 M CB 2.224 34.777 32.600 -0.079 0.000 1.601 32 M HN 0.762 nan 8.290 nan 0.000 0.440 33 K N 3.667 123.929 120.400 -0.229 0.000 2.235 33 K HA 0.803 5.123 4.320 0.000 0.000 0.266 33 K C -0.717 175.816 176.600 -0.111 0.000 0.980 33 K CA -0.249 55.936 56.287 -0.169 0.000 0.849 33 K CB 1.526 33.939 32.500 -0.145 0.000 1.098 33 K HN 0.918 nan 8.250 nan 0.000 0.445 34 G N 1.383 110.128 108.800 -0.092 0.000 2.664 34 G HA2 0.350 4.310 3.960 0.000 0.000 0.303 34 G HA3 0.350 4.310 3.960 0.000 0.000 0.303 34 G C -1.863 173.015 174.900 -0.037 0.000 1.243 34 G CA -0.442 44.631 45.100 -0.044 0.000 0.826 34 G HN 0.481 nan 8.290 nan 0.000 0.498 35 V N 0.712 120.629 119.914 0.004 0.000 2.540 35 V HA 0.647 4.767 4.120 0.000 0.000 0.302 35 V C -0.479 175.647 176.094 0.054 0.000 1.035 35 V CA -1.001 61.309 62.300 0.016 0.000 0.873 35 V CB 1.280 33.119 31.823 0.027 0.000 0.992 35 V HN 0.594 nan 8.190 nan 0.000 0.428 36 I N 5.414 126.028 120.570 0.072 0.000 2.379 36 I HA 0.263 4.433 4.170 0.000 0.000 0.290 36 I C 0.911 177.106 176.117 0.130 0.000 1.063 36 I CA 0.061 61.436 61.300 0.125 0.000 1.351 36 I CB 1.351 39.451 38.000 0.167 0.000 1.410 36 I HN 0.750 nan 8.210 nan 0.000 0.505 37 E N 5.040 125.311 120.200 0.118 0.000 2.276 37 E HA 0.021 4.371 4.350 0.000 0.000 0.193 37 E C -0.253 176.397 176.600 0.083 0.000 0.983 37 E CA 0.625 57.079 56.400 0.089 0.000 0.861 37 E CB 0.535 30.274 29.700 0.065 0.000 0.817 37 E HN 0.773 nan 8.360 nan 0.000 0.485 38 E N -2.232 118.036 120.200 0.112 0.000 2.422 38 E HA 0.372 4.722 4.350 0.000 0.000 0.280 38 E C -1.261 175.419 176.600 0.134 0.000 1.091 38 E CA -1.108 55.315 56.400 0.038 0.000 0.849 38 E CB 1.060 30.738 29.700 -0.036 0.000 1.353 38 E HN 0.013 nan 8.360 nan 0.000 0.449 39 Y N -0.599 119.710 120.300 0.014 0.000 2.662 39 Y HA 0.676 5.226 4.550 0.000 0.000 0.334 39 Y C -1.934 173.965 175.900 -0.002 0.000 1.185 39 Y CA -0.765 57.345 58.100 0.017 0.000 1.074 39 Y CB 1.247 39.716 38.460 0.015 0.000 1.330 39 Y HN 0.817 nan 8.280 nan 0.000 0.458 40 D N -0.264 120.213 120.400 0.128 0.000 2.958 40 D HA 0.315 4.955 4.640 0.000 0.000 0.306 40 D C 0.127 176.459 176.300 0.053 0.000 1.226 40 D CA -0.729 53.290 54.000 0.033 0.000 1.032 40 D CB 0.522 41.303 40.800 -0.031 0.000 1.400 40 D HN 0.339 nan 8.370 nan 0.000 0.587 41 K N -0.940 119.375 120.400 -0.142 0.000 2.280 41 K HA -0.048 4.272 4.320 0.000 0.000 0.202 41 K C 1.091 177.489 176.600 -0.336 0.000 1.047 41 K CA 1.367 57.457 56.287 -0.330 0.000 0.942 41 K CB -0.380 31.733 32.500 -0.645 0.000 0.739 41 K HN 0.475 nan 8.250 nan 0.000 0.457 42 Y N -0.994 119.391 120.300 0.142 0.000 2.467 42 Y HA 0.113 4.663 4.550 0.000 0.000 0.259 42 Y C 0.918 176.918 175.900 0.166 0.000 1.084 42 Y CA -0.889 57.315 58.100 0.174 0.000 1.275 42 Y CB 0.468 39.053 38.460 0.209 0.000 1.208 42 Y HN -0.203 nan 8.280 nan 0.000 0.511 43 V N -2.388 117.671 119.914 0.241 0.000 3.102 43 V HA 0.890 5.010 4.120 0.000 0.000 0.312 43 V C -0.883 175.303 176.094 0.154 0.000 1.135 43 V CA -1.335 61.041 62.300 0.126 0.000 1.022 43 V CB 2.224 34.038 31.823 -0.015 0.000 1.056 43 V HN -0.303 nan 8.190 nan 0.000 0.436 44 V N 1.476 121.473 119.914 0.138 0.000 2.656 44 V HA 0.619 4.739 4.120 0.000 0.000 0.307 44 V C -0.037 176.139 176.094 0.137 0.000 1.051 44 V CA -0.216 62.197 62.300 0.189 0.000 0.893 44 V CB 1.955 33.919 31.823 0.236 0.000 0.999 44 V HN 1.103 nan 8.190 nan 0.000 0.426 45 S N 4.347 120.130 115.700 0.139 0.000 2.422 45 S HA 0.693 5.163 4.470 0.000 0.000 0.308 45 S C -0.934 173.748 174.600 0.136 0.000 1.097 45 S CA -0.378 57.892 58.200 0.115 0.000 1.099 45 S CB 0.438 63.686 63.200 0.081 0.000 0.976 45 S HN 0.572 nan 8.310 nan 0.000 0.471 46 L N 6.251 127.570 121.223 0.159 0.000 2.349 46 L HA 0.592 4.932 4.340 0.000 0.000 0.278 46 L C -0.914 176.083 176.870 0.213 0.000 0.996 46 L CA -0.370 54.559 54.840 0.148 0.000 0.825 46 L CB 1.471 43.591 42.059 0.103 0.000 1.243 46 L HN 0.525 nan 8.230 nan 0.000 0.412 47 N N 2.959 121.752 118.700 0.154 0.000 2.444 47 N HA 0.398 5.138 4.740 0.000 0.000 0.271 47 N C -1.061 174.539 175.510 0.150 0.000 1.069 47 N CA -0.095 53.054 53.050 0.166 0.000 0.965 47 N CB 1.672 40.214 38.487 0.092 0.000 1.092 47 N HN 0.550 nan 8.380 nan 0.000 0.476 48 S N 1.285 117.121 115.700 0.227 0.000 2.572 48 S HA 0.155 4.625 4.470 0.000 0.000 0.274 48 S C -0.726 173.984 174.600 0.184 0.000 1.150 48 S CA -0.513 57.770 58.200 0.138 0.000 0.944 48 S CB 0.481 63.678 63.200 -0.005 0.000 1.071 48 S HN 0.583 nan 8.310 nan 0.000 0.479 49 Q N 2.459 122.317 119.800 0.096 0.000 2.416 49 Q HA -0.242 4.098 4.340 0.000 0.000 0.319 49 Q C 0.973 177.019 176.000 0.077 0.000 1.318 49 Q CA 1.045 56.895 55.803 0.079 0.000 0.915 49 Q CB -1.828 26.958 28.738 0.079 0.000 1.184 49 Q HN 1.666 nan 8.270 nan 0.000 0.444 50 G N -0.756 108.083 108.800 0.065 0.000 2.184 50 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 50 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 50 G C 0.036 174.950 174.900 0.024 0.000 0.975 50 G CA 0.790 45.914 45.100 0.040 0.000 0.642 50 G HN 0.325 nan 8.290 nan 0.000 0.536 51 K N -0.087 120.337 120.400 0.040 0.000 2.267 51 K HA 0.559 4.879 4.320 0.000 0.000 0.246 51 K C 0.026 176.537 176.600 -0.149 0.000 0.954 51 K CA -0.684 55.552 56.287 -0.085 0.000 0.824 51 K CB 1.450 33.847 32.500 -0.171 0.000 1.167 51 K HN 0.259 nan 8.250 nan 0.000 0.431 52 Q N 1.927 121.589 119.800 -0.231 0.000 2.243 52 Q HA 0.266 4.606 4.340 0.000 0.000 0.252 52 Q C -0.900 174.893 176.000 -0.345 0.000 0.909 52 Q CA -0.427 55.288 55.803 -0.147 0.000 0.922 52 Q CB 1.278 29.972 28.738 -0.073 0.000 1.215 52 Q HN 0.449 nan 8.270 nan 0.000 0.427 53 H N 2.185 121.279 119.070 0.041 0.000 2.744 53 H HA 0.263 4.819 4.556 0.000 0.000 0.339 53 H C -1.238 174.114 175.328 0.041 0.000 1.004 53 H CA -0.792 55.287 56.048 0.052 0.000 1.257 53 H CB 1.574 31.394 29.762 0.097 0.000 1.552 53 H HN 0.353 nan 8.280 nan 0.000 0.522 54 L N 5.083 126.360 121.223 0.090 0.000 2.262 54 L HA 0.396 4.736 4.340 0.000 0.000 0.288 54 L C -0.809 176.045 176.870 -0.026 0.000 1.035 54 L CA -0.253 54.591 54.840 0.007 0.000 0.820 54 L CB 0.154 42.174 42.059 -0.066 0.000 1.204 54 L HN 0.484 nan 8.230 nan 0.000 0.424 55 I N 5.202 125.780 120.570 0.013 0.000 2.404 55 I HA 0.246 4.416 4.170 0.000 0.000 0.293 55 I C -0.815 175.273 176.117 -0.048 0.000 0.992 55 I CA -0.782 60.554 61.300 0.060 0.000 1.149 55 I CB 1.138 39.243 38.000 0.175 0.000 1.315 55 I HN 0.415 nan 8.210 nan 0.000 0.446 56 Y N 5.731 126.021 120.300 -0.016 0.000 2.465 56 Y HA 0.085 4.635 4.550 0.000 0.000 0.331 56 Y C 1.458 177.271 175.900 -0.145 0.000 1.102 56 Y CA -0.072 57.902 58.100 -0.209 0.000 1.358 56 Y CB 0.651 38.640 38.460 -0.784 0.000 1.213 56 Y HN 0.486 nan 8.280 nan 0.000 0.525 57 K N 1.559 122.047 120.400 0.147 0.000 2.211 57 K HA -0.221 4.099 4.320 0.000 0.000 0.204 57 K C 1.810 178.505 176.600 0.160 0.000 1.047 57 K CA 1.616 57.992 56.287 0.149 0.000 0.935 57 K CB -0.218 32.406 32.500 0.207 0.000 0.728 57 K HN 0.856 nan 8.250 nan 0.000 0.452 58 H N -1.031 118.172 119.070 0.221 0.000 2.489 58 H HA 0.039 4.595 4.556 0.000 0.000 0.293 58 H C 1.449 176.857 175.328 0.134 0.000 1.066 58 H CA 0.925 57.055 56.048 0.137 0.000 1.305 58 H CB 0.035 29.838 29.762 0.068 0.000 1.386 58 H HN 0.146 nan 8.280 nan 0.000 0.551 59 A N 1.373 124.368 122.820 0.291 0.000 2.308 59 A HA 0.288 4.608 4.320 0.000 0.000 0.217 59 A C 0.934 178.658 177.584 0.233 0.000 1.216 59 A CA -0.407 51.835 52.037 0.342 0.000 0.864 59 A CB -0.009 19.244 19.000 0.420 0.000 0.902 59 A HN 0.257 nan 8.150 nan 0.000 0.499 60 I N -0.097 120.506 120.570 0.054 0.000 2.385 60 I HA 0.195 4.365 4.170 0.000 0.000 0.294 60 I C 1.022 177.078 176.117 -0.103 0.000 0.988 60 I CA -0.323 60.877 61.300 -0.167 0.000 1.265 60 I CB 1.943 39.727 38.000 -0.361 0.000 1.388 60 I HN 0.074 nan 8.210 nan 0.000 0.480 61 S N 2.582 118.213 115.700 -0.114 0.000 2.398 61 S HA 0.140 4.610 4.470 0.000 0.000 0.220 61 S C 0.431 174.958 174.600 -0.123 0.000 1.046 61 S CA 0.528 58.693 58.200 -0.058 0.000 0.953 61 S CB 0.425 63.631 63.200 0.011 0.000 0.856 61 S HN 0.766 nan 8.310 nan 0.000 0.506 62 T N 0.478 114.925 114.554 -0.178 0.000 2.894 62 T HA 0.527 4.877 4.350 0.000 0.000 0.309 62 T C -1.878 172.689 174.700 -0.221 0.000 1.208 62 T CA -0.538 61.463 62.100 -0.165 0.000 1.016 62 T CB 1.223 69.995 68.868 -0.159 0.000 1.192 62 T HN 0.088 nan 8.240 nan 0.000 0.491 63 Y N 0.858 121.171 120.300 0.021 0.000 2.331 63 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 63 Y C 0.735 176.636 175.900 0.002 0.000 0.992 63 Y CA -0.622 57.485 58.100 0.011 0.000 1.121 63 Y CB 1.785 40.305 38.460 0.100 0.000 1.184 63 Y HN 0.496 nan 8.280 nan 0.000 0.469 64 T N 4.096 118.719 114.554 0.115 0.000 2.861 64 T HA 0.662 5.012 4.350 0.000 0.000 0.287 64 T C -0.517 174.156 174.700 -0.044 0.000 1.003 64 T CA -0.718 61.417 62.100 0.058 0.000 0.977 64 T CB 1.154 70.090 68.868 0.112 0.000 0.996 64 T HN 0.514 nan 8.240 nan 0.000 0.448 65 V N 0.000 119.889 119.914 -0.042 0.000 2.409 65 V HA 0.000 4.120 4.120 0.000 0.000 0.244 65 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 65 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 65 V HN 0.000 nan 8.190 nan 0.000 0.556