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 1u4r_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDTTPccFAY IARPLPRAHI KEYFYTSGKc SNPAVVFVTA ANAQVcANPE DATA SEQUENCE KKWVREYINS LEMS 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 0.000 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 5 S CB 0.000 63.201 63.200 0.001 0.000 0.593 6 D N 3.132 123.530 120.400 -0.004 0.000 2.358 6 D HA 0.373 5.012 4.640 -0.002 0.000 0.244 6 D C 0.952 177.253 176.300 0.002 0.000 1.163 6 D CA 0.317 54.316 54.000 -0.002 0.000 0.945 6 D CB 1.020 41.814 40.800 -0.010 0.000 1.152 6 D HN 0.588 nan 8.370 nan 0.000 0.451 7 T N -1.888 112.671 114.554 0.008 0.000 2.856 7 T HA 0.271 4.620 4.350 -0.002 0.000 0.306 7 T C 0.235 174.942 174.700 0.012 0.000 1.062 7 T CA -0.431 61.680 62.100 0.018 0.000 1.083 7 T CB 0.487 69.372 68.868 0.029 0.000 0.984 7 T HN 0.163 nan 8.240 nan 0.000 0.542 8 T N 3.541 118.108 114.554 0.021 0.000 2.797 8 T HA 0.557 4.906 4.350 -0.002 0.000 0.279 8 T C -2.326 172.396 174.700 0.037 0.000 0.991 8 T CA -0.968 61.142 62.100 0.017 0.000 0.979 8 T CB 1.329 70.208 68.868 0.018 0.000 0.943 8 T HN 0.681 nan 8.240 nan 0.000 0.444 9 P HA 0.509 nan 4.420 nan 0.000 0.287 9 P C -0.971 176.364 177.300 0.057 0.000 1.281 9 P CA -0.317 62.832 63.100 0.082 0.000 0.781 9 P CB 0.361 32.155 31.700 0.156 0.000 0.903 10 c N 2.549 121.126 118.600 -0.038 0.000 2.771 10 c HA 0.651 5.220 4.570 -0.002 0.000 0.333 10 c C 0.179 174.046 174.090 -0.372 0.000 1.267 10 c CA -0.187 56.019 56.329 -0.206 0.000 1.721 10 c CB 1.964 44.287 42.510 -0.312 0.000 2.222 10 c HN 0.639 nan 8.230 nan 0.000 0.485 11 c N 0.530 118.812 118.600 -0.530 0.000 2.561 11 c HA 0.686 5.255 4.570 -0.002 0.000 0.319 11 c C -0.096 173.519 174.090 -0.792 0.000 1.198 11 c CA -0.287 55.759 56.329 -0.471 0.000 1.665 11 c CB 0.475 42.887 42.510 -0.163 0.000 2.258 11 c HN 0.904 nan 8.230 nan 0.000 0.493 12 F N 0.903 120.793 119.950 -0.099 0.000 2.838 12 F HA 0.530 5.057 4.527 -0.001 0.000 0.329 12 F C 0.748 176.413 175.800 -0.226 0.000 1.116 12 F CA 0.055 57.967 58.000 -0.145 0.000 1.155 12 F CB 0.062 39.017 39.000 -0.075 0.000 1.106 12 F HN 0.683 nan 8.300 nan 0.000 0.538 13 A N -0.484 122.230 122.820 -0.176 0.000 2.547 13 A HA 0.640 4.959 4.320 -0.002 0.000 0.298 13 A C -1.826 175.655 177.584 -0.171 0.000 1.062 13 A CA -0.536 51.378 52.037 -0.206 0.000 0.748 13 A CB 0.430 19.414 19.000 -0.028 0.000 1.288 13 A HN 0.013 nan 8.150 nan 0.000 0.396 14 Y N 1.853 122.181 120.300 0.048 0.000 2.335 14 Y HA 0.476 5.025 4.550 -0.002 0.000 0.323 14 Y C 1.026 176.972 175.900 0.077 0.000 1.224 14 Y CA -1.479 56.651 58.100 0.049 0.000 1.241 14 Y CB 0.718 39.200 38.460 0.036 0.000 1.235 14 Y HN 0.588 nan 8.280 nan 0.000 0.492 15 I N 2.651 123.393 120.570 0.287 0.000 2.618 15 I HA -0.000 4.169 4.170 -0.002 0.000 0.284 15 I C 1.168 177.403 176.117 0.197 0.000 1.146 15 I CA 0.304 61.727 61.300 0.205 0.000 1.425 15 I CB 0.634 38.761 38.000 0.212 0.000 1.383 15 I HN 0.927 nan 8.210 nan 0.000 0.562 16 A N 8.190 131.075 122.820 0.109 0.000 1.848 16 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 16 A C 1.530 179.140 177.584 0.043 0.000 1.220 16 A CA 2.286 54.367 52.037 0.074 0.000 0.645 16 A CB -0.626 18.389 19.000 0.025 0.000 0.842 16 A HN 0.820 nan 8.150 nan 0.000 0.451 17 R N -0.649 119.810 120.500 -0.067 0.000 2.700 17 R HA 0.608 4.947 4.340 -0.002 0.000 0.253 17 R C -2.928 173.043 176.300 -0.549 0.000 1.091 17 R CA -1.718 54.245 56.100 -0.229 0.000 1.104 17 R CB -1.280 28.892 30.300 -0.213 0.000 1.202 17 R HN 0.371 nan 8.270 nan 0.000 0.532 18 P HA 0.117 nan 4.420 nan 0.000 0.264 18 P C -0.581 176.137 177.300 -0.970 0.000 1.193 18 P CA -0.361 61.617 63.100 -1.869 0.000 0.763 18 P CB 0.377 31.202 31.700 -1.459 0.000 0.810 19 L N 6.733 127.420 121.223 -0.893 0.000 2.473 19 L HA 0.220 4.560 4.340 -0.002 0.000 0.268 19 L C -1.703 175.026 176.870 -0.235 0.000 1.215 19 L CA -1.450 53.173 54.840 -0.361 0.000 0.823 19 L CB -0.716 41.233 42.059 -0.183 0.000 1.099 19 L HN 0.360 nan 8.230 nan 0.000 0.483 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C 0.138 177.351 177.300 -0.144 0.000 1.263 20 P CA -0.299 62.635 63.100 -0.277 0.000 0.813 20 P CB 0.526 31.846 31.700 -0.635 0.000 0.868 21 R N 5.388 125.803 120.500 -0.141 0.000 2.154 21 R HA -0.211 4.128 4.340 -0.002 0.000 0.248 21 R C 1.923 178.138 176.300 -0.141 0.000 1.155 21 R CA 2.308 58.221 56.100 -0.312 0.000 0.979 21 R CB -1.343 28.671 30.300 -0.476 0.000 0.869 21 R HN 0.474 nan 8.270 nan 0.000 0.452 22 A N -0.863 121.962 122.820 0.009 0.000 2.119 22 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 22 A C 1.337 178.987 177.584 0.109 0.000 1.153 22 A CA 1.160 53.229 52.037 0.054 0.000 0.692 22 A CB -0.640 18.395 19.000 0.058 0.000 0.799 22 A HN 0.609 nan 8.150 nan 0.000 0.458 23 H N -1.260 117.785 119.070 -0.043 0.000 2.548 23 H HA 0.255 4.810 4.556 -0.001 0.000 0.265 23 H C -0.119 175.223 175.328 0.023 0.000 0.969 23 H CA -0.213 55.830 56.048 -0.007 0.000 1.155 23 H CB 0.318 30.078 29.762 -0.003 0.000 1.394 23 H HN 0.374 nan 8.280 nan 0.000 0.570 24 I N 2.318 122.970 120.570 0.137 0.000 2.428 24 I HA 0.009 4.178 4.170 -0.002 0.000 0.289 24 I C 1.192 177.396 176.117 0.146 0.000 1.019 24 I CA 0.184 61.580 61.300 0.161 0.000 1.351 24 I CB 1.491 39.581 38.000 0.151 0.000 1.412 24 I HN 0.224 nan 8.210 nan 0.000 0.513 25 K N 3.663 124.167 120.400 0.173 0.000 2.511 25 K HA 0.429 4.748 4.320 -0.002 0.000 0.209 25 K C 0.206 176.898 176.600 0.154 0.000 1.301 25 K CA -0.199 56.167 56.287 0.132 0.000 0.967 25 K CB 0.918 33.475 32.500 0.094 0.000 1.109 25 K HN 0.591 nan 8.250 nan 0.000 0.561 26 E N -0.591 119.730 120.200 0.203 0.000 2.435 26 E HA 0.361 4.710 4.350 -0.002 0.000 0.272 26 E C -1.906 174.833 176.600 0.232 0.000 1.031 26 E CA -1.129 55.372 56.400 0.168 0.000 0.872 26 E CB 1.817 31.569 29.700 0.087 0.000 1.588 26 E HN 0.149 nan 8.360 nan 0.000 0.460 27 Y N -0.805 119.503 120.300 0.014 0.000 2.702 27 Y HA 0.689 5.238 4.550 -0.000 0.000 0.336 27 Y C -2.051 173.798 175.900 -0.085 0.000 1.203 27 Y CA -1.500 56.456 58.100 -0.240 0.000 1.072 27 Y CB 0.929 39.047 38.460 -0.570 0.000 1.327 27 Y HN 0.540 nan 8.280 nan 0.000 0.456 28 F N -0.695 119.159 119.950 -0.160 0.000 2.690 28 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 28 F C -2.477 173.251 175.800 -0.120 0.000 1.111 28 F CA -1.907 56.003 58.000 -0.151 0.000 1.003 28 F CB 0.574 39.498 39.000 -0.127 0.000 1.283 28 F HN 0.509 nan 8.300 nan 0.000 0.442 29 Y N 1.725 122.162 120.300 0.229 0.000 2.335 29 Y HA 0.452 5.001 4.550 -0.002 0.000 0.331 29 Y C 1.292 177.332 175.900 0.234 0.000 1.094 29 Y CA -0.078 58.084 58.100 0.104 0.000 1.253 29 Y CB 1.145 39.647 38.460 0.069 0.000 1.203 29 Y HN 0.859 nan 8.280 nan 0.000 0.508 30 T N -0.851 113.864 114.554 0.270 0.000 2.734 30 T HA 0.066 4.415 4.350 -0.002 0.000 0.314 30 T C 0.556 175.365 174.700 0.181 0.000 1.057 30 T CA -0.865 61.396 62.100 0.268 0.000 1.047 30 T CB 0.799 69.745 68.868 0.130 0.000 0.991 30 T HN 0.642 nan 8.240 nan 0.000 0.540 31 S N 0.070 115.842 115.700 0.120 0.000 2.558 31 S HA 0.259 4.728 4.470 -0.002 0.000 0.288 31 S C 1.741 176.374 174.600 0.054 0.000 1.318 31 S CA -0.181 58.061 58.200 0.069 0.000 1.056 31 S CB -0.142 63.082 63.200 0.040 0.000 0.853 31 S HN 0.984 nan 8.310 nan 0.000 0.505 32 G N 3.737 112.561 108.800 0.040 0.000 2.471 32 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.219 32 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.219 32 G C 1.267 176.183 174.900 0.026 0.000 1.125 32 G CA 0.348 45.465 45.100 0.028 0.000 0.775 32 G HN 0.803 nan 8.290 nan 0.000 0.548 33 K N -0.552 119.864 120.400 0.025 0.000 2.442 33 K HA 0.023 4.342 4.320 -0.002 0.000 0.198 33 K C 0.884 177.504 176.600 0.033 0.000 1.044 33 K CA -0.221 56.082 56.287 0.027 0.000 0.948 33 K CB -0.205 32.310 32.500 0.024 0.000 0.762 33 K HN 0.292 nan 8.250 nan 0.000 0.472 34 c N -0.781 117.835 118.600 0.028 0.000 2.639 34 c HA 0.039 4.608 4.570 -0.002 0.000 0.360 34 c C 2.279 176.388 174.090 0.032 0.000 1.351 34 c CA -0.430 55.908 56.329 0.016 0.000 2.408 34 c CB 1.315 43.807 42.510 -0.030 0.000 2.517 34 c HN 0.394 nan 8.230 nan 0.000 0.696 35 S N 0.591 116.320 115.700 0.048 0.000 2.388 35 S HA 0.019 4.488 4.470 -0.002 0.000 0.223 35 S C 0.542 175.177 174.600 0.059 0.000 1.034 35 S CA 0.967 59.215 58.200 0.081 0.000 0.963 35 S CB -0.252 63.047 63.200 0.166 0.000 0.827 35 S HN 0.802 nan 8.310 nan 0.000 0.481 36 N N 2.320 121.035 118.700 0.023 0.000 2.408 36 N HA 0.437 5.176 4.740 -0.002 0.000 0.280 36 N C -2.929 172.621 175.510 0.066 0.000 1.002 36 N CA -1.304 51.774 53.050 0.048 0.000 0.907 36 N CB 1.437 39.931 38.487 0.011 0.000 1.161 36 N HN 0.220 nan 8.380 nan 0.000 0.488 37 P HA 0.277 nan 4.420 nan 0.000 0.269 37 P C -0.944 176.438 177.300 0.137 0.000 1.215 37 P CA -0.111 63.046 63.100 0.095 0.000 0.780 37 P CB 0.691 32.432 31.700 0.069 0.000 0.898 38 A N 1.008 123.884 122.820 0.093 0.000 2.597 38 A HA 0.554 4.873 4.320 -0.002 0.000 0.292 38 A C -1.662 175.856 177.584 -0.110 0.000 1.057 38 A CA -0.468 51.592 52.037 0.039 0.000 0.674 38 A CB 0.873 19.955 19.000 0.137 0.000 1.278 38 A HN 0.265 nan 8.150 nan 0.000 0.416 39 V N 0.966 120.708 119.914 -0.287 0.000 2.448 39 V HA 0.542 4.661 4.120 -0.002 0.000 0.295 39 V C -0.545 175.223 176.094 -0.543 0.000 1.025 39 V CA -0.533 61.419 62.300 -0.579 0.000 0.859 39 V CB 1.644 32.988 31.823 -0.798 0.000 0.988 39 V HN 0.744 nan 8.190 nan 0.000 0.431 40 V N 5.871 125.310 119.914 -0.792 0.000 2.328 40 V HA 0.446 4.565 4.120 -0.002 0.000 0.278 40 V C -0.400 175.311 176.094 -0.639 0.000 1.021 40 V CA -0.434 61.422 62.300 -0.740 0.000 0.838 40 V CB 1.054 32.120 31.823 -1.261 0.000 0.999 40 V HN 0.632 nan 8.190 nan 0.000 0.447 41 F N 3.691 123.535 119.950 -0.177 0.000 2.396 41 F HA 0.458 4.984 4.527 -0.002 0.000 0.343 41 F C 0.388 176.204 175.800 0.026 0.000 1.104 41 F CA -0.334 57.660 58.000 -0.011 0.000 1.161 41 F CB 1.563 40.622 39.000 0.098 0.000 1.146 41 F HN 0.173 nan 8.300 nan 0.000 0.522 42 V N 3.056 123.123 119.914 0.255 0.000 2.328 42 V HA 0.243 4.362 4.120 -0.002 0.000 0.278 42 V C 0.300 176.520 176.094 0.209 0.000 1.021 42 V CA -0.894 61.532 62.300 0.210 0.000 0.838 42 V CB 0.891 32.833 31.823 0.199 0.000 0.999 42 V HN 0.915 nan 8.190 nan 0.000 0.447 43 T N 2.549 117.213 114.554 0.183 0.000 2.667 43 T HA 0.355 4.704 4.350 -0.002 0.000 0.305 43 T C 1.479 176.252 174.700 0.122 0.000 1.022 43 T CA 0.223 62.422 62.100 0.165 0.000 0.995 43 T CB 1.084 70.049 68.868 0.161 0.000 1.026 43 T HN 0.730 nan 8.240 nan 0.000 0.527 44 A N 0.175 123.052 122.820 0.094 0.000 2.121 44 A HA 0.372 4.691 4.320 -0.002 0.000 0.218 44 A C 2.249 179.861 177.584 0.047 0.000 1.154 44 A CA 1.067 53.135 52.037 0.053 0.000 0.679 44 A CB -1.103 17.901 19.000 0.008 0.000 0.795 44 A HN 1.239 nan 8.150 nan 0.000 0.458 45 A N -0.453 122.403 122.820 0.060 0.000 2.462 45 A HA 0.318 4.637 4.320 -0.002 0.000 0.261 45 A C 0.563 178.186 177.584 0.064 0.000 1.323 45 A CA 0.089 52.158 52.037 0.053 0.000 0.913 45 A CB -0.458 18.574 19.000 0.054 0.000 1.028 45 A HN 0.458 nan 8.150 nan 0.000 0.511 46 N N -1.192 117.554 118.700 0.076 0.000 2.725 46 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 46 N C 0.217 175.784 175.510 0.095 0.000 1.103 46 N CA 0.998 54.099 53.050 0.085 0.000 0.707 46 N CB -1.594 36.933 38.487 0.066 0.000 1.043 46 N HN 0.792 nan 8.380 nan 0.000 0.553 47 A N 0.480 123.362 122.820 0.103 0.000 2.328 47 A HA 0.384 4.703 4.320 -0.002 0.000 0.284 47 A C 0.477 178.136 177.584 0.124 0.000 1.160 47 A CA -0.238 51.860 52.037 0.103 0.000 0.818 47 A CB 0.598 19.657 19.000 0.097 0.000 1.087 47 A HN 0.239 nan 8.150 nan 0.000 0.504 48 Q N 1.664 121.537 119.800 0.121 0.000 2.398 48 Q HA 0.451 4.790 4.340 -0.002 0.000 0.251 48 Q C -1.108 174.950 176.000 0.097 0.000 0.999 48 Q CA -0.319 55.559 55.803 0.125 0.000 0.874 48 Q CB 1.663 30.499 28.738 0.162 0.000 1.215 48 Q HN 0.532 nan 8.270 nan 0.000 0.470 49 V N 2.901 122.882 119.914 0.111 0.000 2.370 49 V HA 0.221 4.340 4.120 -0.002 0.000 0.283 49 V C 0.080 176.244 176.094 0.117 0.000 1.023 49 V CA -0.885 61.490 62.300 0.124 0.000 0.857 49 V CB 1.402 33.322 31.823 0.162 0.000 0.985 49 V HN 0.883 nan 8.190 nan 0.000 0.443 50 c N 4.630 123.288 118.600 0.096 0.000 2.644 50 c HA 0.704 5.273 4.570 -0.002 0.000 0.417 50 c C 0.807 175.017 174.090 0.200 0.000 1.304 50 c CA -0.038 56.351 56.329 0.100 0.000 2.035 50 c CB -0.405 42.160 42.510 0.092 0.000 2.673 50 c HN 1.056 nan 8.230 nan 0.000 0.602 51 A N 2.890 125.800 122.820 0.151 0.000 2.572 51 A HA 0.638 4.957 4.320 -0.002 0.000 0.295 51 A C -0.783 176.573 177.584 -0.381 0.000 1.072 51 A CA -0.498 51.565 52.037 0.044 0.000 0.691 51 A CB 0.818 19.847 19.000 0.048 0.000 1.291 51 A HN 0.747 nan 8.150 nan 0.000 0.404 52 N N 2.161 120.375 118.700 -0.810 0.000 2.401 52 N HA 0.287 5.026 4.740 -0.002 0.000 0.255 52 N C -1.548 173.536 175.510 -0.709 0.000 1.110 52 N CA -2.109 50.133 53.050 -1.348 0.000 0.949 52 N CB 1.178 38.951 38.487 -1.190 0.000 1.110 52 N HN 0.314 nan 8.380 nan 0.000 0.490 53 P HA -0.082 nan 4.420 nan 0.000 0.228 53 P C 0.732 177.866 177.300 -0.277 0.000 1.151 53 P CA 1.067 63.966 63.100 -0.334 0.000 0.770 53 P CB 0.214 31.833 31.700 -0.135 0.000 0.786 54 E N 1.198 121.224 120.200 -0.290 0.000 2.230 54 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 54 E C 1.147 177.622 176.600 -0.209 0.000 0.987 54 E CA 0.548 56.829 56.400 -0.198 0.000 0.841 54 E CB -0.633 28.979 29.700 -0.146 0.000 0.783 54 E HN 0.394 nan 8.360 nan 0.000 0.481 55 K N 0.244 120.464 120.400 -0.300 0.000 2.319 55 K HA 0.206 4.525 4.320 -0.002 0.000 0.265 55 K C 0.965 177.375 176.600 -0.316 0.000 1.000 55 K CA -0.041 56.077 56.287 -0.282 0.000 0.943 55 K CB 0.996 33.294 32.500 -0.337 0.000 0.950 55 K HN 0.088 nan 8.250 nan 0.000 0.485 56 K N 1.573 121.876 120.400 -0.161 0.000 2.026 56 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 56 K C 2.049 178.592 176.600 -0.094 0.000 1.048 56 K CA 1.880 58.113 56.287 -0.091 0.000 0.929 56 K CB -0.111 32.392 32.500 0.004 0.000 0.713 56 K HN 0.762 nan 8.250 nan 0.000 0.439 57 W N 0.853 122.056 121.300 -0.161 0.000 2.374 57 W HA -0.130 4.528 4.660 -0.002 0.000 0.288 57 W C 1.308 177.593 176.519 -0.390 0.000 1.218 57 W CA 0.535 57.710 57.345 -0.284 0.000 1.245 57 W CB -0.974 28.224 29.460 -0.436 0.000 1.126 57 W HN -0.196 nan 8.180 nan 0.000 0.545 58 V N 2.417 121.597 119.914 -1.224 0.000 2.307 58 V HA -0.292 3.827 4.120 -0.002 0.000 0.245 58 V C 2.843 178.724 176.094 -0.355 0.000 1.045 58 V CA 2.553 64.253 62.300 -1.000 0.000 1.024 58 V CB -0.897 30.305 31.823 -1.035 0.000 0.651 58 V HN 0.065 nan 8.190 nan 0.000 0.449 59 R N -0.000 120.320 120.500 -0.300 0.000 2.075 59 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 59 R C 2.300 178.573 176.300 -0.044 0.000 1.126 59 R CA 1.628 57.637 56.100 -0.152 0.000 0.963 59 R CB -0.314 29.913 30.300 -0.120 0.000 0.858 59 R HN 0.605 nan 8.270 nan 0.000 0.435 60 E N -0.647 119.559 120.200 0.011 0.000 2.106 60 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 60 E C 1.584 178.325 176.600 0.234 0.000 0.984 60 E CA 0.969 57.438 56.400 0.116 0.000 0.806 60 E CB -0.074 29.716 29.700 0.150 0.000 0.750 60 E HN 0.289 nan 8.360 nan 0.000 0.458 61 Y N 0.897 121.239 120.300 0.070 0.000 2.114 61 Y HA -0.195 4.354 4.550 -0.002 0.000 0.284 61 Y C 2.146 178.100 175.900 0.091 0.000 1.143 61 Y CA 0.727 58.897 58.100 0.117 0.000 1.135 61 Y CB -0.519 38.047 38.460 0.176 0.000 0.980 61 Y HN 0.034 nan 8.280 nan 0.000 0.499 62 I N 0.001 120.666 120.570 0.158 0.000 2.163 62 I HA -0.405 3.764 4.170 -0.002 0.000 0.243 62 I C 2.016 178.136 176.117 0.005 0.000 1.085 62 I CA 1.823 63.041 61.300 -0.137 0.000 1.347 62 I CB -0.606 37.086 38.000 -0.515 0.000 1.044 62 I HN 0.310 nan 8.210 nan 0.000 0.408 63 N N -0.046 118.673 118.700 0.031 0.000 2.094 63 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 63 N C 2.002 177.557 175.510 0.075 0.000 1.023 63 N CA 1.575 54.658 53.050 0.055 0.000 0.857 63 N CB -0.137 38.379 38.487 0.048 0.000 1.013 63 N HN 0.251 nan 8.380 nan 0.000 0.426 64 S N 0.837 116.588 115.700 0.085 0.000 2.356 64 S HA -0.035 4.434 4.470 -0.002 0.000 0.223 64 S C 1.921 176.569 174.600 0.080 0.000 1.032 64 S CA 0.790 59.031 58.200 0.068 0.000 1.005 64 S CB -0.206 63.020 63.200 0.044 0.000 0.867 64 S HN 0.197 nan 8.310 nan 0.000 0.449 65 L N 1.253 122.549 121.223 0.122 0.000 2.017 65 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 65 L C 2.832 179.800 176.870 0.164 0.000 1.073 65 L CA 1.321 56.260 54.840 0.165 0.000 0.745 65 L CB -0.504 41.726 42.059 0.285 0.000 0.894 65 L HN 0.266 nan 8.230 nan 0.000 0.432 66 E N -0.379 119.930 120.200 0.181 0.000 2.204 66 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 66 E C 2.062 178.721 176.600 0.098 0.000 0.989 66 E CA 1.011 57.505 56.400 0.157 0.000 0.824 66 E CB -0.210 29.592 29.700 0.170 0.000 0.756 66 E HN 0.509 nan 8.360 nan 0.000 0.477 67 M N -0.128 119.521 119.600 0.081 0.000 2.065 67 M HA -0.137 4.342 4.480 -0.002 0.000 0.259 67 M C 1.172 177.502 176.300 0.050 0.000 1.069 67 M CA 1.166 56.500 55.300 0.057 0.000 1.110 67 M CB 0.282 32.911 32.600 0.048 0.000 1.328 67 M HN -0.048 nan 8.290 nan 0.000 0.405 68 S N 0.000 115.731 115.700 0.052 0.000 2.498 68 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 68 S CA 0.000 58.225 58.200 0.042 0.000 1.107 68 S CB 0.000 63.218 63.200 0.030 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517