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 2x6g_1_K DATA FIRST_RESID 6 DATA SEQUENCE DTPTAccFSY TSRQIPQNFI AAYFETSSQc SKPGVIFLTK RSRQVcADPS DATA SEQUENCE EEWVQKYVSD L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.292 176.300 -0.013 0.000 2.045 6 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 6 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 7 T N 2.710 117.253 114.554 -0.019 0.000 2.856 7 T HA 0.587 4.944 4.350 0.012 0.000 0.292 7 T C -2.404 172.284 174.700 -0.020 0.000 0.980 7 T CA -0.853 61.233 62.100 -0.022 0.000 1.091 7 T CB 1.475 70.324 68.868 -0.032 0.000 0.936 7 T HN -0.001 nan 8.240 nan 0.000 0.503 8 P HA 0.146 nan 4.420 nan 0.000 0.264 8 P C -0.252 177.035 177.300 -0.021 0.000 1.179 8 P CA -0.109 62.984 63.100 -0.011 0.000 0.763 8 P CB 0.275 31.971 31.700 -0.006 0.000 0.806 9 T N -0.217 114.327 114.554 -0.017 0.000 2.863 9 T HA 0.693 5.050 4.350 0.012 0.000 0.285 9 T C -0.504 174.178 174.700 -0.031 0.000 1.009 9 T CA -0.851 61.230 62.100 -0.033 0.000 0.989 9 T CB 1.051 69.898 68.868 -0.035 0.000 1.004 9 T HN 0.396 nan 8.240 nan 0.000 0.455 10 A N 2.591 125.382 122.820 -0.047 0.000 2.363 10 A HA 0.634 4.962 4.320 0.012 0.000 0.270 10 A C 0.223 177.751 177.584 -0.092 0.000 1.121 10 A CA -0.579 51.429 52.037 -0.048 0.000 0.800 10 A CB -0.289 18.687 19.000 -0.040 0.000 1.052 10 A HN 1.037 nan 8.150 nan 0.000 0.493 11 c N 0.576 119.092 118.600 -0.139 0.000 2.889 11 c HA 0.615 5.192 4.570 0.012 0.000 0.307 11 c C -0.239 173.605 174.090 -0.411 0.000 1.251 11 c CA -0.559 55.568 56.329 -0.335 0.000 1.593 11 c CB 1.315 43.497 42.510 -0.546 0.000 2.104 11 c HN 0.842 nan 8.230 nan 0.000 0.476 12 c N 2.301 120.611 118.600 -0.484 0.000 2.294 12 c HA 0.400 4.978 4.570 0.012 0.000 0.319 12 c C 0.410 174.199 174.090 -0.502 0.000 1.164 12 c CA -0.483 55.645 56.329 -0.334 0.000 1.497 12 c CB -1.501 40.972 42.510 -0.062 0.000 2.061 12 c HN 0.881 nan 8.230 nan 0.000 0.438 13 F N 1.760 121.643 119.950 -0.111 0.000 2.732 13 F HA 0.174 4.707 4.527 0.011 0.000 0.303 13 F C 1.406 177.056 175.800 -0.251 0.000 1.110 13 F CA 0.017 57.920 58.000 -0.162 0.000 1.355 13 F CB -0.081 38.865 39.000 -0.090 0.000 1.081 13 F HN 0.574 nan 8.300 nan 0.000 0.565 14 S N -1.449 114.133 115.700 -0.197 0.000 2.541 14 S HA 0.647 5.124 4.470 0.012 0.000 0.271 14 S C -1.297 173.177 174.600 -0.210 0.000 1.133 14 S CA -0.708 57.370 58.200 -0.203 0.000 0.876 14 S CB 1.308 64.503 63.200 -0.008 0.000 1.105 14 S HN 0.119 nan 8.310 nan 0.000 0.470 15 Y N 0.527 120.876 120.300 0.080 0.000 2.376 15 Y HA 0.492 5.048 4.550 0.010 0.000 0.340 15 Y C 1.009 176.990 175.900 0.135 0.000 0.965 15 Y CA -1.130 57.028 58.100 0.098 0.000 1.078 15 Y CB 2.116 40.628 38.460 0.087 0.000 1.193 15 Y HN 0.795 nan 8.280 nan 0.000 0.452 16 T N 1.276 116.039 114.554 0.350 0.000 2.933 16 T HA -0.058 4.299 4.350 0.012 0.000 0.306 16 T C 1.215 176.069 174.700 0.256 0.000 1.045 16 T CA 0.632 62.901 62.100 0.281 0.000 1.143 16 T CB 0.410 69.472 68.868 0.323 0.000 1.003 16 T HN 0.894 nan 8.240 nan 0.000 0.540 17 S N 5.078 120.877 115.700 0.164 0.000 2.414 17 S HA 0.127 4.604 4.470 0.012 0.000 0.227 17 S C 0.845 175.482 174.600 0.061 0.000 1.022 17 S CA 0.180 58.452 58.200 0.119 0.000 0.958 17 S CB 0.078 63.326 63.200 0.081 0.000 0.797 17 S HN 0.737 nan 8.310 nan 0.000 0.493 18 R N 1.245 121.755 120.500 0.017 0.000 2.604 18 R HA 0.392 4.739 4.340 0.012 0.000 0.287 18 R C -0.391 175.725 176.300 -0.307 0.000 0.970 18 R CA -0.594 55.442 56.100 -0.107 0.000 0.946 18 R CB 0.939 31.194 30.300 -0.074 0.000 1.127 18 R HN 0.328 nan 8.270 nan 0.000 0.473 19 Q N 2.689 122.119 119.800 -0.617 0.000 2.313 19 Q HA 0.060 4.407 4.340 0.012 0.000 0.266 19 Q C -0.440 175.088 176.000 -0.787 0.000 0.989 19 Q CA -0.162 54.828 55.803 -1.355 0.000 0.890 19 Q CB 0.659 28.580 28.738 -1.362 0.000 1.200 19 Q HN 0.370 nan 8.270 nan 0.000 0.396 20 I N 7.875 127.994 120.570 -0.752 0.000 2.347 20 I HA 0.179 4.356 4.170 0.012 0.000 0.294 20 I C -2.027 174.036 176.117 -0.091 0.000 1.090 20 I CA -2.558 58.654 61.300 -0.146 0.000 1.314 20 I CB 0.007 38.091 38.000 0.140 0.000 1.423 20 I HN 0.481 nan 8.210 nan 0.000 0.503 21 P HA -0.149 nan 4.420 nan 0.000 0.257 21 P C 0.843 177.835 177.300 -0.514 0.000 1.144 21 P CA 0.604 63.414 63.100 -0.483 0.000 0.761 21 P CB 0.370 31.470 31.700 -1.000 0.000 0.734 22 Q N 4.149 123.711 119.800 -0.396 0.000 2.291 22 Q HA -0.201 4.147 4.340 0.012 0.000 0.205 22 Q C 1.549 177.265 176.000 -0.473 0.000 0.970 22 Q CA 1.326 56.761 55.803 -0.613 0.000 0.876 22 Q CB -0.116 28.217 28.738 -0.674 0.000 0.935 22 Q HN 0.450 nan 8.270 nan 0.000 0.455 23 N N -0.312 118.142 118.700 -0.410 0.000 2.459 23 N HA -0.152 4.596 4.740 0.012 0.000 0.181 23 N C 0.968 176.473 175.510 -0.008 0.000 1.046 23 N CA 0.936 53.853 53.050 -0.222 0.000 0.904 23 N CB -0.683 37.699 38.487 -0.176 0.000 0.964 23 N HN 0.379 nan 8.380 nan 0.000 0.444 24 F N 0.155 120.049 119.950 -0.094 0.000 2.558 24 F HA 0.198 4.740 4.527 0.024 0.000 0.298 24 F C 0.492 176.265 175.800 -0.045 0.000 1.119 24 F CA -0.678 57.292 58.000 -0.050 0.000 1.451 24 F CB 0.117 39.103 39.000 -0.023 0.000 1.091 24 F HN -0.110 nan 8.300 nan 0.000 0.563 25 I N 0.164 120.760 120.570 0.043 0.000 2.519 25 I HA 0.108 4.286 4.170 0.012 0.000 0.287 25 I C 0.875 177.000 176.117 0.014 0.000 1.047 25 I CA 0.319 61.621 61.300 0.004 0.000 1.381 25 I CB 1.434 39.325 38.000 -0.181 0.000 1.417 25 I HN -0.016 nan 8.210 nan 0.000 0.540 26 A N 3.950 126.811 122.820 0.068 0.000 2.340 26 A HA 0.876 5.204 4.320 0.012 0.000 0.213 26 A C 0.503 178.124 177.584 0.062 0.000 1.299 26 A CA 0.667 52.739 52.037 0.059 0.000 0.994 26 A CB 0.226 19.273 19.000 0.078 0.000 1.132 26 A HN 0.879 nan 8.150 nan 0.000 0.519 27 A N -1.334 121.541 122.820 0.093 0.000 2.490 27 A HA 0.587 4.914 4.320 0.012 0.000 0.292 27 A C -1.397 176.240 177.584 0.088 0.000 1.047 27 A CA -0.041 52.017 52.037 0.036 0.000 0.632 27 A CB 0.152 19.139 19.000 -0.022 0.000 1.323 27 A HN 1.534 nan 8.150 nan 0.000 0.448 28 Y N -1.646 118.344 120.300 -0.517 0.000 2.655 28 Y HA 0.905 5.461 4.550 0.010 0.000 0.336 28 Y C -1.723 173.496 175.900 -1.136 0.000 1.154 28 Y CA -2.954 54.847 58.100 -0.499 0.000 1.055 28 Y CB 0.707 39.064 38.460 -0.172 0.000 1.295 28 Y HN 0.869 nan 8.280 nan 0.000 0.465 29 F N 0.096 119.750 119.950 -0.492 0.000 2.665 29 F HA 0.445 4.975 4.527 0.005 0.000 0.308 29 F C -0.714 174.803 175.800 -0.471 0.000 1.112 29 F CA -1.041 56.599 58.000 -0.601 0.000 0.972 29 F CB 2.354 41.175 39.000 -0.297 0.000 1.295 29 F HN 0.481 nan 8.300 nan 0.000 0.440 30 E N 0.712 120.773 120.200 -0.231 0.000 2.249 30 E HA 0.272 4.629 4.350 0.012 0.000 0.280 30 E C -0.473 176.073 176.600 -0.090 0.000 1.016 30 E CA -0.586 55.722 56.400 -0.155 0.000 0.830 30 E CB 1.862 31.485 29.700 -0.129 0.000 1.081 30 E HN 0.485 nan 8.360 nan 0.000 0.395 31 T N 1.784 116.287 114.554 -0.086 0.000 2.919 31 T HA -0.003 4.354 4.350 0.012 0.000 0.302 31 T C 0.410 175.069 174.700 -0.069 0.000 1.031 31 T CA -0.135 61.919 62.100 -0.077 0.000 1.127 31 T CB 0.758 69.574 68.868 -0.087 0.000 0.952 31 T HN 0.465 nan 8.240 nan 0.000 0.540 32 S N 3.160 118.819 115.700 -0.067 0.000 2.553 32 S HA -0.044 4.433 4.470 0.012 0.000 0.293 32 S C 1.586 176.158 174.600 -0.047 0.000 1.296 32 S CA 0.232 58.399 58.200 -0.054 0.000 1.046 32 S CB 0.113 63.284 63.200 -0.049 0.000 0.810 32 S HN 0.797 nan 8.310 nan 0.000 0.505 33 S N 3.413 119.093 115.700 -0.033 0.000 2.453 33 S HA -0.061 4.416 4.470 0.012 0.000 0.231 33 S C 1.958 176.548 174.600 -0.016 0.000 1.005 33 S CA 0.394 58.580 58.200 -0.023 0.000 0.949 33 S CB -0.208 62.982 63.200 -0.016 0.000 0.774 33 S HN 0.697 nan 8.310 nan 0.000 0.510 34 Q N 0.823 120.613 119.800 -0.016 0.000 2.096 34 Q HA -0.075 4.272 4.340 0.012 0.000 0.204 34 Q C 1.100 177.102 176.000 0.003 0.000 0.982 34 Q CA 0.541 56.343 55.803 -0.003 0.000 0.850 34 Q CB -0.969 27.768 28.738 -0.002 0.000 0.901 34 Q HN 0.512 nan 8.270 nan 0.000 0.422 35 c N 0.808 119.391 118.600 -0.028 0.000 2.674 35 c HA -0.058 4.519 4.570 0.012 0.000 0.405 35 c C 2.492 176.573 174.090 -0.014 0.000 1.285 35 c CA 0.385 56.676 56.329 -0.064 0.000 1.845 35 c CB -0.100 42.303 42.510 -0.179 0.000 2.689 35 c HN 0.622 nan 8.230 nan 0.000 0.643 36 S N 1.774 117.503 115.700 0.049 0.000 2.356 36 S HA -0.098 4.379 4.470 0.012 0.000 0.223 36 S C 0.511 175.143 174.600 0.054 0.000 1.032 36 S CA 1.178 59.450 58.200 0.120 0.000 1.005 36 S CB -0.077 63.305 63.200 0.303 0.000 0.867 36 S HN 0.821 nan 8.310 nan 0.000 0.449 37 K N 1.431 121.830 120.400 -0.001 0.000 2.221 37 K HA 0.613 4.940 4.320 0.012 0.000 0.243 37 K C -2.892 173.726 176.600 0.030 0.000 0.968 37 K CA -2.608 53.700 56.287 0.034 0.000 0.846 37 K CB 1.141 33.666 32.500 0.041 0.000 1.141 37 K HN 0.120 nan 8.250 nan 0.000 0.434 38 P HA 0.253 nan 4.420 nan 0.000 0.274 38 P C -0.786 176.563 177.300 0.081 0.000 1.246 38 P CA -0.526 62.596 63.100 0.036 0.000 0.795 38 P CB 0.739 32.445 31.700 0.009 0.000 1.006 39 G N -1.029 107.766 108.800 -0.007 0.000 2.691 39 G HA2 0.462 4.430 3.960 0.012 0.000 0.298 39 G HA3 0.462 4.430 3.960 0.012 0.000 0.298 39 G C -1.905 172.925 174.900 -0.117 0.000 1.471 39 G CA -0.372 44.721 45.100 -0.012 0.000 0.912 39 G HN 0.349 nan 8.290 nan 0.000 0.553 40 V N 2.426 122.214 119.914 -0.209 0.000 2.435 40 V HA 0.524 4.651 4.120 0.012 0.000 0.290 40 V C 0.049 175.910 176.094 -0.389 0.000 1.030 40 V CA -0.618 61.481 62.300 -0.336 0.000 0.881 40 V CB 1.568 33.093 31.823 -0.497 0.000 0.983 40 V HN 0.627 nan 8.190 nan 0.000 0.445 41 I N 5.110 125.492 120.570 -0.312 0.000 2.330 41 I HA 0.404 4.581 4.170 0.012 0.000 0.289 41 I C -0.843 175.175 176.117 -0.165 0.000 1.001 41 I CA -0.232 60.973 61.300 -0.158 0.000 1.193 41 I CB 1.137 39.142 38.000 0.008 0.000 1.345 41 I HN 0.417 nan 8.210 nan 0.000 0.461 42 F N 6.448 126.501 119.950 0.172 0.000 2.394 42 F HA 0.322 4.853 4.527 0.007 0.000 0.340 42 F C 0.074 175.978 175.800 0.172 0.000 1.105 42 F CA -0.578 57.533 58.000 0.185 0.000 1.124 42 F CB 0.822 39.966 39.000 0.239 0.000 1.145 42 F HN 0.150 nan 8.300 nan 0.000 0.505 43 L N 3.970 125.404 121.223 0.353 0.000 2.262 43 L HA 0.285 4.632 4.340 0.012 0.000 0.288 43 L C 0.461 177.461 176.870 0.217 0.000 1.035 43 L CA -0.249 54.745 54.840 0.256 0.000 0.820 43 L CB 0.944 43.149 42.059 0.243 0.000 1.204 43 L HN 0.766 nan 8.230 nan 0.000 0.424 44 T N 0.429 115.096 114.554 0.188 0.000 2.754 44 T HA 0.207 4.564 4.350 0.012 0.000 0.286 44 T C 1.123 175.887 174.700 0.107 0.000 0.997 44 T CA -0.589 61.603 62.100 0.153 0.000 0.982 44 T CB 1.056 70.003 68.868 0.131 0.000 1.027 44 T HN 0.513 nan 8.240 nan 0.000 0.529 45 K N -0.347 120.106 120.400 0.088 0.000 2.515 45 K HA 0.009 4.337 4.320 0.012 0.000 0.196 45 K C 1.894 178.514 176.600 0.034 0.000 1.038 45 K CA 0.683 57.006 56.287 0.059 0.000 0.967 45 K CB -0.033 32.502 32.500 0.059 0.000 0.780 45 K HN 0.475 nan 8.250 nan 0.000 0.483 46 R N -0.249 120.266 120.500 0.025 0.000 2.535 46 R HA 0.070 4.417 4.340 0.012 0.000 0.323 46 R C -0.294 176.025 176.300 0.032 0.000 0.979 46 R CA 0.161 56.267 56.100 0.010 0.000 1.120 46 R CB 0.571 30.854 30.300 -0.028 0.000 1.306 46 R HN -0.030 nan 8.270 nan 0.000 0.540 47 S N -0.127 115.609 115.700 0.060 0.000 3.171 47 S HA -0.202 4.276 4.470 0.012 0.000 0.279 47 S C 0.173 174.822 174.600 0.081 0.000 1.294 47 S CA 0.896 59.143 58.200 0.077 0.000 1.077 47 S CB -1.263 61.974 63.200 0.061 0.000 1.298 47 S HN 0.593 nan 8.310 nan 0.000 0.666 48 R N 1.496 122.044 120.500 0.079 0.000 2.590 48 R HA 0.231 4.578 4.340 0.012 0.000 0.274 48 R C -0.167 176.214 176.300 0.133 0.000 1.061 48 R CA 0.380 56.534 56.100 0.090 0.000 1.081 48 R CB 0.305 30.651 30.300 0.077 0.000 0.984 48 R HN 0.421 nan 8.270 nan 0.000 0.448 49 Q N 2.693 122.571 119.800 0.131 0.000 2.331 49 Q HA 0.380 4.728 4.340 0.012 0.000 0.267 49 Q C -1.364 174.738 176.000 0.170 0.000 1.006 49 Q CA -0.873 55.024 55.803 0.158 0.000 0.818 49 Q CB 2.765 31.578 28.738 0.125 0.000 1.276 49 Q HN 0.346 nan 8.270 nan 0.000 0.450 50 V N 2.060 122.111 119.914 0.228 0.000 2.407 50 V HA 0.243 4.370 4.120 0.012 0.000 0.291 50 V C -0.246 175.991 176.094 0.238 0.000 1.018 50 V CA -0.925 61.531 62.300 0.261 0.000 0.842 50 V CB 1.498 33.540 31.823 0.364 0.000 0.996 50 V HN 0.925 nan 8.190 nan 0.000 0.426 51 c N 4.987 123.703 118.600 0.193 0.000 2.629 51 c HA 0.664 5.241 4.570 0.012 0.000 0.410 51 c C 0.945 175.198 174.090 0.273 0.000 1.339 51 c CA -0.058 56.382 56.329 0.183 0.000 1.810 51 c CB -0.761 41.851 42.510 0.170 0.000 2.549 51 c HN 1.010 nan 8.230 nan 0.000 0.589 52 A N 2.945 125.855 122.820 0.149 0.000 2.401 52 A HA 0.585 4.912 4.320 0.012 0.000 0.310 52 A C -0.678 176.695 177.584 -0.352 0.000 1.075 52 A CA -0.393 51.683 52.037 0.065 0.000 0.746 52 A CB 0.753 19.800 19.000 0.079 0.000 1.277 52 A HN 0.759 nan 8.150 nan 0.000 0.425 53 D N 2.069 122.117 120.400 -0.587 0.000 2.346 53 D HA 0.266 4.913 4.640 0.012 0.000 0.260 53 D C -1.798 174.150 176.300 -0.586 0.000 1.252 53 D CA -1.426 51.971 54.000 -1.004 0.000 0.895 53 D CB 1.051 41.463 40.800 -0.647 0.000 1.097 53 D HN 0.098 nan 8.370 nan 0.000 0.489 54 P HA 0.003 nan 4.420 nan 0.000 0.252 54 P C 0.098 177.246 177.300 -0.253 0.000 1.265 54 P CA 0.446 63.353 63.100 -0.322 0.000 0.775 54 P CB 0.013 31.575 31.700 -0.230 0.000 1.128 55 S N -2.089 113.451 115.700 -0.265 0.000 2.711 55 S HA 0.283 4.761 4.470 0.012 0.000 0.247 55 S C 0.001 174.502 174.600 -0.164 0.000 1.079 55 S CA -0.514 57.582 58.200 -0.172 0.000 1.050 55 S CB -0.327 62.802 63.200 -0.118 0.000 0.885 55 S HN -0.025 nan 8.310 nan 0.000 0.498 56 E N 0.590 120.643 120.200 -0.244 0.000 2.234 56 E HA 0.349 4.706 4.350 0.012 0.000 0.266 56 E C 0.522 176.965 176.600 -0.261 0.000 0.877 56 E CA -0.471 55.803 56.400 -0.209 0.000 0.758 56 E CB 1.621 31.188 29.700 -0.222 0.000 1.170 56 E HN 0.222 nan 8.360 nan 0.000 0.415 57 E N 4.908 125.056 120.200 -0.086 0.000 2.063 57 E HA -0.262 4.095 4.350 0.012 0.000 0.221 57 E C 1.499 178.032 176.600 -0.112 0.000 1.052 57 E CA 2.894 59.264 56.400 -0.050 0.000 0.891 57 E CB -0.206 29.519 29.700 0.042 0.000 0.792 57 E HN 0.767 nan 8.360 nan 0.000 0.482 58 W N 0.269 121.452 121.300 -0.194 0.000 2.325 58 W HA -0.198 4.467 4.660 0.008 0.000 0.299 58 W C 1.734 177.947 176.519 -0.511 0.000 1.215 58 W CA 1.221 58.340 57.345 -0.377 0.000 1.244 58 W CB -1.378 27.795 29.460 -0.478 0.000 1.140 58 W HN 0.042 nan 8.180 nan 0.000 0.523 59 V N 2.137 121.273 119.914 -1.296 0.000 2.261 59 V HA -0.344 3.783 4.120 0.012 0.000 0.246 59 V C 2.844 178.723 176.094 -0.359 0.000 1.047 59 V CA 2.746 64.445 62.300 -1.002 0.000 1.015 59 V CB -1.227 30.002 31.823 -0.991 0.000 0.642 59 V HN 0.138 nan 8.190 nan 0.000 0.446 60 Q N -0.145 119.472 119.800 -0.306 0.000 2.112 60 Q HA -0.266 4.081 4.340 0.012 0.000 0.206 60 Q C 2.327 178.271 176.000 -0.094 0.000 0.987 60 Q CA 2.237 57.946 55.803 -0.156 0.000 0.858 60 Q CB -0.338 28.321 28.738 -0.131 0.000 0.905 60 Q HN 0.596 nan 8.270 nan 0.000 0.420 61 K N 0.144 120.493 120.400 -0.086 0.000 1.987 61 K HA -0.229 4.099 4.320 0.012 0.000 0.216 61 K C 1.924 178.593 176.600 0.115 0.000 1.051 61 K CA 1.787 58.084 56.287 0.017 0.000 0.942 61 K CB -0.416 32.117 32.500 0.056 0.000 0.722 61 K HN 0.357 nan 8.250 nan 0.000 0.444 62 Y N 0.639 120.889 120.300 -0.084 0.000 2.193 62 Y HA -0.271 4.286 4.550 0.011 0.000 0.285 62 Y C 2.450 178.241 175.900 -0.182 0.000 1.166 62 Y CA 0.629 58.654 58.100 -0.126 0.000 1.181 62 Y CB -0.089 38.240 38.460 -0.217 0.000 0.976 62 Y HN -0.033 nan 8.280 nan 0.000 0.520 63 V N -0.433 119.462 119.914 -0.032 0.000 2.255 63 V HA -0.351 3.777 4.120 0.012 0.000 0.247 63 V C 2.186 178.100 176.094 -0.300 0.000 1.051 63 V CA 2.165 64.251 62.300 -0.357 0.000 1.018 63 V CB -0.913 30.779 31.823 -0.218 0.000 0.641 63 V HN 0.357 nan 8.190 nan 0.000 0.445 64 S N 0.208 115.829 115.700 -0.133 0.000 2.359 64 S HA -0.265 4.212 4.470 0.012 0.000 0.222 64 S C 1.743 176.289 174.600 -0.090 0.000 1.038 64 S CA 1.840 59.987 58.200 -0.088 0.000 1.051 64 S CB -0.651 62.523 63.200 -0.044 0.000 0.944 64 S HN 0.636 nan 8.310 nan 0.000 0.433 65 D N 1.580 121.937 120.400 -0.072 0.000 2.133 65 D HA -0.042 4.606 4.640 0.012 0.000 0.192 65 D C 1.008 177.247 176.300 -0.101 0.000 1.001 65 D CA 0.667 54.624 54.000 -0.073 0.000 0.844 65 D CB -0.631 40.127 40.800 -0.070 0.000 0.944 65 D HN 0.312 nan 8.370 nan 0.000 0.447 66 L N 0.000 121.131 121.223 -0.154 0.000 2.949 66 L HA 0.000 4.347 4.340 0.012 0.000 0.249 66 L CA 0.000 54.742 54.840 -0.164 0.000 0.813 66 L CB 0.000 41.890 42.059 -0.282 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502