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 3by7_1_E DATA FIRST_RESID 3 DATA SEQUENCE NIKIXRLVTG EDIIGNISES QGLITIKKAF VIIPXXXXXX XXVQLVLSPW DATA SEQUENCE QPYTDDKEIV IDDSKVITIT SPKDDIIKSY ESH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.486 175.510 -0.039 0.000 1.280 3 N CA 0.000 53.042 53.050 -0.012 0.000 0.885 3 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 4 I N 2.105 122.638 120.570 -0.062 0.000 2.396 4 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 4 I C 0.427 176.451 176.117 -0.154 0.000 1.056 4 I CA 0.002 61.210 61.300 -0.153 0.000 1.365 4 I CB 0.488 38.366 38.000 -0.203 0.000 1.407 4 I HN 0.246 nan 8.210 nan 0.000 0.509 5 K N 6.404 126.699 120.400 -0.175 0.000 2.466 5 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 5 K C -0.522 175.977 176.600 -0.169 0.000 1.011 5 K CA -0.753 55.449 56.287 -0.141 0.000 0.871 5 K CB 2.899 35.340 32.500 -0.099 0.000 1.404 5 K HN 0.330 nan 8.250 nan 0.000 0.450 9 L N 3.593 124.759 121.223 -0.095 0.000 2.468 9 L HA 0.318 4.658 4.340 -0.000 0.000 0.254 9 L C 1.477 178.335 176.870 -0.020 0.000 1.171 9 L CA -0.419 54.387 54.840 -0.057 0.000 0.809 9 L CB 1.119 43.149 42.059 -0.049 0.000 1.155 9 L HN 0.552 nan 8.230 nan 0.000 0.473 10 V N 0.556 120.472 119.914 0.003 0.000 2.809 10 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 10 V C 2.138 178.243 176.094 0.019 0.000 1.080 10 V CA 2.116 64.422 62.300 0.010 0.000 1.102 10 V CB -0.260 31.573 31.823 0.017 0.000 0.705 10 V HN 1.057 nan 8.190 nan 0.000 0.475 11 T N -2.600 111.974 114.554 0.033 0.000 3.160 11 T HA 0.276 4.626 4.350 -0.000 0.000 0.257 11 T C 1.529 176.246 174.700 0.028 0.000 1.147 11 T CA 0.863 62.988 62.100 0.042 0.000 1.064 11 T CB 0.296 69.209 68.868 0.075 0.000 0.949 11 T HN 1.013 nan 8.240 nan 0.000 0.526 12 G N 1.097 109.902 108.800 0.009 0.000 2.254 12 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 12 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 12 G C -0.122 174.770 174.900 -0.015 0.000 1.003 12 G CA -0.197 44.903 45.100 -0.001 0.000 0.622 12 G HN 0.624 nan 8.290 nan 0.000 0.507 13 E N 1.281 121.471 120.200 -0.017 0.000 2.392 13 E HA 0.480 4.829 4.350 -0.000 0.000 0.259 13 E C -0.795 175.746 176.600 -0.099 0.000 1.108 13 E CA -0.070 56.303 56.400 -0.044 0.000 0.916 13 E CB 0.746 30.426 29.700 -0.034 0.000 0.989 13 E HN 0.249 nan 8.360 nan 0.000 0.432 14 D N 1.567 121.902 120.400 -0.109 0.000 2.344 14 D HA 0.284 4.923 4.640 -0.000 0.000 0.239 14 D C -0.496 175.687 176.300 -0.195 0.000 1.064 14 D CA -0.359 53.559 54.000 -0.137 0.000 0.829 14 D CB 1.145 41.890 40.800 -0.091 0.000 1.129 14 D HN 0.163 nan 8.370 nan 0.000 0.506 15 I N 2.498 122.899 120.570 -0.283 0.000 2.493 15 I HA 0.480 4.650 4.170 -0.000 0.000 0.298 15 I C 0.251 176.223 176.117 -0.241 0.000 0.998 15 I CA -0.833 60.249 61.300 -0.362 0.000 1.137 15 I CB 2.096 39.662 38.000 -0.723 0.000 1.310 15 I HN 0.308 nan 8.210 nan 0.000 0.445 16 I N 3.464 123.939 120.570 -0.159 0.000 2.545 16 I HA 0.808 4.978 4.170 -0.000 0.000 0.292 16 I C -0.378 175.621 176.117 -0.197 0.000 1.040 16 I CA 0.080 61.253 61.300 -0.211 0.000 1.068 16 I CB 1.959 39.816 38.000 -0.239 0.000 1.251 16 I HN 0.714 nan 8.210 nan 0.000 0.424 17 G N 4.785 113.395 108.800 -0.317 0.000 2.441 17 G HA2 0.088 4.048 3.960 -0.000 0.000 0.294 17 G HA3 0.088 4.048 3.960 -0.000 0.000 0.294 17 G C -1.895 172.923 174.900 -0.136 0.000 1.393 17 G CA -0.777 44.229 45.100 -0.157 0.000 0.796 17 G HN 0.528 nan 8.290 nan 0.000 0.494 18 N N 0.600 119.322 118.700 0.036 0.000 2.401 18 N HA 0.332 5.072 4.740 -0.000 0.000 0.255 18 N C -0.377 175.148 175.510 0.026 0.000 1.110 18 N CA -0.274 52.799 53.050 0.038 0.000 0.949 18 N CB 0.356 38.905 38.487 0.104 0.000 1.110 18 N HN 0.285 nan 8.380 nan 0.000 0.490 19 I N 1.791 122.358 120.570 -0.005 0.000 2.412 19 I HA 0.275 4.444 4.170 -0.000 0.000 0.296 19 I C 0.332 176.451 176.117 0.004 0.000 0.987 19 I CA -0.658 60.639 61.300 -0.005 0.000 1.180 19 I CB 1.181 39.162 38.000 -0.032 0.000 1.340 19 I HN 0.504 nan 8.210 nan 0.000 0.455 20 S N 5.192 120.899 115.700 0.012 0.000 2.571 20 S HA 0.555 5.025 4.470 -0.000 0.000 0.284 20 S C -0.846 173.761 174.600 0.011 0.000 1.128 20 S CA -0.794 57.413 58.200 0.011 0.000 0.970 20 S CB 1.905 65.115 63.200 0.018 0.000 1.039 20 S HN 0.541 nan 8.310 nan 0.000 0.485 21 E N 2.624 122.828 120.200 0.006 0.000 2.103 21 E HA 0.528 4.878 4.350 -0.000 0.000 0.254 21 E C -0.137 176.468 176.600 0.008 0.000 0.940 21 E CA -0.305 56.099 56.400 0.006 0.000 0.771 21 E CB 1.135 30.835 29.700 0.001 0.000 1.153 21 E HN 0.817 nan 8.360 nan 0.000 0.428 22 S N 2.089 117.796 115.700 0.011 0.000 2.537 22 S HA 0.636 5.106 4.470 -0.000 0.000 0.301 22 S C 0.555 175.162 174.600 0.011 0.000 1.092 22 S CA 0.287 58.494 58.200 0.010 0.000 1.048 22 S CB 0.968 64.175 63.200 0.012 0.000 1.053 22 S HN 0.620 nan 8.310 nan 0.000 0.501 23 Q N -0.090 119.715 119.800 0.009 0.000 1.261 23 Q HA -0.093 4.246 4.340 -0.000 0.000 0.355 23 Q C 1.297 177.302 176.000 0.008 0.000 0.992 23 Q CA 2.195 58.003 55.803 0.008 0.000 0.652 23 Q CB -1.785 26.959 28.738 0.010 0.000 4.564 23 Q HN 2.539 nan 8.270 nan 0.000 0.538 24 G N 0.039 108.844 108.800 0.009 0.000 3.702 24 G HA2 0.521 4.481 3.960 -0.000 0.000 0.288 24 G HA3 0.521 4.481 3.960 -0.000 0.000 0.288 24 G C 0.236 175.144 174.900 0.013 0.000 1.193 24 G CA 0.519 45.624 45.100 0.009 0.000 0.952 24 G HN 0.777 nan 8.290 nan 0.000 0.544 25 L N 0.391 121.623 121.223 0.015 0.000 2.370 25 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 25 L C -0.507 176.376 176.870 0.022 0.000 1.002 25 L CA -1.064 53.789 54.840 0.021 0.000 0.818 25 L CB 2.598 44.672 42.059 0.024 0.000 1.325 25 L HN -0.065 nan 8.230 nan 0.000 0.418 26 I N 1.140 121.727 120.570 0.029 0.000 2.354 26 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 26 I C -0.329 175.815 176.117 0.045 0.000 0.989 26 I CA -0.324 60.992 61.300 0.028 0.000 1.188 26 I CB 2.007 40.018 38.000 0.019 0.000 1.342 26 I HN 0.538 nan 8.210 nan 0.000 0.457 27 T N 7.099 121.678 114.554 0.041 0.000 2.767 27 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 27 T C -0.099 174.638 174.700 0.062 0.000 0.973 27 T CA -0.340 61.793 62.100 0.054 0.000 0.996 27 T CB 0.968 69.863 68.868 0.044 0.000 0.927 27 T HN 0.294 nan 8.240 nan 0.000 0.456 28 I N 2.807 123.433 120.570 0.092 0.000 2.406 28 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 28 I C 0.021 176.211 176.117 0.122 0.000 0.999 28 I CA -0.970 60.392 61.300 0.103 0.000 1.124 28 I CB 1.606 39.688 38.000 0.136 0.000 1.289 28 I HN 0.291 nan 8.210 nan 0.000 0.441 29 K N 3.906 124.377 120.400 0.119 0.000 2.164 29 K HA 0.613 4.932 4.320 -0.000 0.000 0.258 29 K C 0.073 176.796 176.600 0.205 0.000 0.951 29 K CA -0.700 55.668 56.287 0.136 0.000 0.844 29 K CB 1.639 34.207 32.500 0.113 0.000 1.099 29 K HN 0.604 nan 8.250 nan 0.000 0.435 30 K N 0.162 120.687 120.400 0.207 0.000 3.653 30 K HA -0.160 4.160 4.320 -0.000 0.000 0.275 30 K C -0.429 176.442 176.600 0.452 0.000 0.962 30 K CA 1.029 57.502 56.287 0.309 0.000 0.773 30 K CB -2.441 30.273 32.500 0.356 0.000 1.463 30 K HN 0.768 nan 8.250 nan 0.000 0.450 31 A N 0.939 123.908 122.820 0.248 0.000 2.328 31 A HA 0.871 5.191 4.320 -0.000 0.000 0.284 31 A C -0.256 177.390 177.584 0.102 0.000 1.160 31 A CA -0.419 51.772 52.037 0.257 0.000 0.818 31 A CB 0.247 19.437 19.000 0.317 0.000 1.087 31 A HN 1.059 nan 8.150 nan 0.000 0.504 32 F N 1.286 121.331 119.950 0.159 0.000 2.551 32 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 32 F C 0.103 175.899 175.800 -0.007 0.000 1.089 32 F CA -0.703 57.364 58.000 0.111 0.000 0.915 32 F CB 2.270 41.333 39.000 0.105 0.000 1.186 32 F HN 0.365 nan 8.300 nan 0.000 0.456 33 V N 3.807 123.818 119.914 0.162 0.000 2.546 33 V HA 0.273 4.392 4.120 -0.000 0.000 0.284 33 V C 0.226 176.360 176.094 0.066 0.000 1.050 33 V CA -0.627 61.699 62.300 0.044 0.000 0.981 33 V CB 1.061 32.925 31.823 0.069 0.000 0.990 33 V HN 0.510 nan 8.190 nan 0.000 0.474 34 I N 5.503 126.076 120.570 0.005 0.000 2.281 34 I HA 0.325 4.495 4.170 -0.000 0.000 0.293 34 I C -0.162 175.957 176.117 0.002 0.000 1.085 34 I CA 0.095 61.395 61.300 -0.001 0.000 1.257 34 I CB 0.361 38.343 38.000 -0.030 0.000 1.430 34 I HN 0.444 nan 8.210 nan 0.000 0.489 35 I N 9.091 129.672 120.570 0.018 0.000 2.304 35 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 35 I C -1.956 174.169 176.117 0.012 0.000 1.018 35 I CA -1.653 59.658 61.300 0.018 0.000 1.260 35 I CB 1.278 39.297 38.000 0.032 0.000 1.390 35 I HN 0.295 nan 8.210 nan 0.000 0.475 46 Q N 3.836 123.639 119.800 0.006 0.000 2.279 46 Q HA 0.794 5.134 4.340 -0.000 0.000 0.256 46 Q C -0.523 175.481 176.000 0.007 0.000 0.937 46 Q CA -0.476 55.331 55.803 0.008 0.000 0.933 46 Q CB 1.443 30.189 28.738 0.012 0.000 1.189 46 Q HN 1.048 nan 8.270 nan 0.000 0.417 47 L N 1.798 123.023 121.223 0.003 0.000 2.326 47 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 47 L C -0.388 176.483 176.870 0.002 0.000 1.092 47 L CA -0.997 53.842 54.840 -0.002 0.000 0.810 47 L CB 1.635 43.687 42.059 -0.012 0.000 1.153 47 L HN 0.517 nan 8.230 nan 0.000 0.439 48 V N 4.536 124.455 119.914 0.008 0.000 2.487 48 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 48 V C 0.024 176.125 176.094 0.012 0.000 1.028 48 V CA -0.553 61.758 62.300 0.019 0.000 0.860 48 V CB 1.944 33.793 31.823 0.043 0.000 0.991 48 V HN 0.507 nan 8.190 nan 0.000 0.427 49 L N 3.931 125.128 121.223 -0.042 0.000 2.276 49 L HA 0.644 4.983 4.340 -0.000 0.000 0.286 49 L C 0.295 177.280 176.870 0.192 0.000 1.061 49 L CA 0.185 55.008 54.840 -0.028 0.000 0.807 49 L CB 1.547 43.341 42.059 -0.441 0.000 1.177 49 L HN 0.748 nan 8.230 nan 0.000 0.429 50 S N 4.594 120.492 115.700 0.330 0.000 2.542 50 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 50 S C -2.692 172.035 174.600 0.211 0.000 1.089 50 S CA -1.591 56.806 58.200 0.327 0.000 0.961 50 S CB 2.208 65.501 63.200 0.155 0.000 1.062 50 S HN 0.225 nan 8.310 nan 0.000 0.483 51 P HA 0.023 nan 4.420 nan 0.000 0.262 51 P C -0.064 177.143 177.300 -0.156 0.000 1.182 51 P CA 0.035 62.832 63.100 -0.504 0.000 0.761 51 P CB 0.188 31.677 31.700 -0.352 0.000 0.795 52 W N 4.291 125.391 121.300 -0.333 0.000 2.379 52 W HA -0.078 4.582 4.660 -0.000 0.000 0.307 52 W C 0.190 176.591 176.519 -0.197 0.000 1.200 52 W CA 1.484 58.716 57.345 -0.188 0.000 1.297 52 W CB -0.233 29.148 29.460 -0.132 0.000 1.140 52 W HN 0.284 nan 8.180 nan 0.000 0.507 53 Q N 1.091 120.707 119.800 -0.307 0.000 2.571 53 Q HA 0.162 4.501 4.340 -0.000 0.000 0.243 53 Q C -1.613 174.185 176.000 -0.337 0.000 1.055 53 Q CA -1.444 54.063 55.803 -0.493 0.000 0.815 53 Q CB 1.271 29.680 28.738 -0.548 0.000 1.151 53 Q HN 0.194 nan 8.270 nan 0.000 0.519 54 P HA -0.073 nan 4.420 nan 0.000 0.236 54 P C 0.311 177.534 177.300 -0.129 0.000 1.177 54 P CA 0.764 63.702 63.100 -0.270 0.000 0.773 54 P CB 0.255 31.770 31.700 -0.308 0.000 0.878 55 Y N -0.244 119.994 120.300 -0.103 0.000 2.471 55 Y HA 0.286 4.836 4.550 -0.000 0.000 0.286 55 Y C 1.166 177.015 175.900 -0.085 0.000 1.188 55 Y CA -0.239 57.809 58.100 -0.086 0.000 1.286 55 Y CB -0.619 37.787 38.460 -0.091 0.000 1.072 55 Y HN -0.084 nan 8.280 nan 0.000 0.517 56 T N -1.379 113.188 114.554 0.022 0.000 2.900 56 T HA 0.470 4.820 4.350 -0.000 0.000 0.303 56 T C 0.401 175.084 174.700 -0.027 0.000 1.142 56 T CA 0.194 62.287 62.100 -0.011 0.000 1.007 56 T CB 1.300 70.138 68.868 -0.049 0.000 1.156 56 T HN 0.240 nan 8.240 nan 0.000 0.490 57 D N 1.622 122.012 120.400 -0.016 0.000 2.349 57 D HA 0.199 4.839 4.640 -0.000 0.000 0.214 57 D C 0.211 176.504 176.300 -0.012 0.000 1.063 57 D CA -0.201 53.791 54.000 -0.012 0.000 0.847 57 D CB -0.046 nan 40.800 nan 0.000 0.933 57 D HN 0.612 nan 8.370 nan 0.000 0.513 58 D N 0.020 120.409 120.400 -0.019 0.000 2.493 58 D HA 0.359 4.999 4.640 -0.000 0.000 0.240 58 D C 1.657 177.957 176.300 0.001 0.000 1.142 58 D CA 0.692 54.685 54.000 -0.011 0.000 0.872 58 D CB 1.518 42.306 40.800 -0.021 0.000 1.173 58 D HN 0.398 nan 8.370 nan 0.000 0.467 59 K N 1.360 121.769 120.400 0.015 0.000 2.137 59 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 59 K C 1.108 177.736 176.600 0.047 0.000 1.052 59 K CA 1.392 57.698 56.287 0.032 0.000 0.961 59 K CB -0.737 31.784 32.500 0.034 0.000 0.741 59 K HN 0.652 nan 8.250 nan 0.000 0.452 60 E N 0.146 120.370 120.200 0.040 0.000 2.183 60 E HA 0.717 5.067 4.350 -0.000 0.000 0.271 60 E C -0.738 175.890 176.600 0.047 0.000 0.919 60 E CA -0.744 55.687 56.400 0.051 0.000 0.781 60 E CB 0.978 30.704 29.700 0.043 0.000 1.140 60 E HN 0.424 nan 8.360 nan 0.000 0.402 61 I N 1.371 121.987 120.570 0.077 0.000 2.498 61 I HA 0.461 4.630 4.170 -0.000 0.000 0.290 61 I C -0.780 175.401 176.117 0.107 0.000 1.032 61 I CA -1.261 60.085 61.300 0.077 0.000 1.073 61 I CB 2.387 40.451 38.000 0.107 0.000 1.251 61 I HN 0.357 nan 8.210 nan 0.000 0.426 62 V N 6.712 126.671 119.914 0.076 0.000 2.398 62 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 62 V C -0.106 176.044 176.094 0.093 0.000 1.026 62 V CA -0.514 61.831 62.300 0.076 0.000 0.868 62 V CB 1.676 33.526 31.823 0.045 0.000 0.982 62 V HN 0.533 nan 8.190 nan 0.000 0.443 63 I N 0.299 120.932 120.570 0.105 0.000 2.608 63 I HA 0.619 4.789 4.170 -0.000 0.000 0.295 63 I C -0.415 175.740 176.117 0.065 0.000 1.049 63 I CA -0.751 60.613 61.300 0.107 0.000 1.063 63 I CB 2.021 40.115 38.000 0.157 0.000 1.248 63 I HN 0.418 nan 8.210 nan 0.000 0.424 64 D N 3.753 124.184 120.400 0.053 0.000 2.382 64 D HA -0.032 4.607 4.640 -0.000 0.000 0.245 64 D C 0.574 176.892 176.300 0.030 0.000 1.120 64 D CA 0.168 54.189 54.000 0.035 0.000 0.890 64 D CB 1.635 42.452 40.800 0.029 0.000 1.201 64 D HN 0.851 nan 8.370 nan 0.000 0.433 65 D N 0.339 120.750 120.400 0.019 0.000 2.310 65 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 65 D C 1.584 177.889 176.300 0.008 0.000 0.965 65 D CA 1.040 55.046 54.000 0.010 0.000 0.879 65 D CB -0.055 40.748 40.800 0.004 0.000 0.921 65 D HN 0.230 nan 8.370 nan 0.000 0.510 66 S N -0.127 115.580 115.700 0.012 0.000 2.469 66 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 66 S C 1.547 176.155 174.600 0.013 0.000 0.998 66 S CA 0.323 58.529 58.200 0.011 0.000 0.957 66 S CB -0.243 62.964 63.200 0.012 0.000 0.764 66 S HN 0.123 nan 8.310 nan 0.000 0.514 67 K N 1.235 121.648 120.400 0.021 0.000 2.417 67 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 67 K C -0.296 176.312 176.600 0.013 0.000 1.023 67 K CA 0.024 56.327 56.287 0.027 0.000 1.122 67 K CB 0.352 32.883 32.500 0.051 0.000 0.850 67 K HN 0.329 nan 8.250 nan 0.000 0.521 68 V N 1.681 121.594 119.914 -0.002 0.000 2.495 68 V HA 0.277 4.396 4.120 -0.000 0.000 0.298 68 V C 1.443 177.524 176.094 -0.022 0.000 1.031 68 V CA -0.534 61.753 62.300 -0.023 0.000 0.871 68 V CB 1.792 33.595 31.823 -0.034 0.000 0.988 68 V HN -0.034 nan 8.190 nan 0.000 0.432 69 I N 2.623 123.176 120.570 -0.028 0.000 2.339 69 I HA 0.044 4.214 4.170 -0.000 0.000 0.245 69 I C 1.041 177.141 176.117 -0.029 0.000 1.096 69 I CA 1.185 62.471 61.300 -0.024 0.000 1.408 69 I CB 0.229 38.215 38.000 -0.024 0.000 1.092 69 I HN 0.803 nan 8.210 nan 0.000 0.423 70 T N -0.762 113.769 114.554 -0.039 0.000 2.933 70 T HA 0.639 4.989 4.350 -0.000 0.000 0.305 70 T C -0.795 173.873 174.700 -0.053 0.000 1.092 70 T CA -0.624 61.452 62.100 -0.041 0.000 1.008 70 T CB 2.187 71.031 68.868 -0.039 0.000 1.102 70 T HN -0.037 nan 8.240 nan 0.000 0.469 71 I N 2.056 122.597 120.570 -0.049 0.000 2.406 71 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 71 I C -0.104 175.981 176.117 -0.053 0.000 0.999 71 I CA -0.657 60.608 61.300 -0.057 0.000 1.124 71 I CB 2.085 40.054 38.000 -0.051 0.000 1.289 71 I HN 0.773 nan 8.210 nan 0.000 0.441 72 T N 3.576 118.092 114.554 -0.063 0.000 2.923 72 T HA 0.358 4.707 4.350 -0.000 0.000 0.311 72 T C -0.664 173.997 174.700 -0.065 0.000 1.183 72 T CA -0.532 61.534 62.100 -0.056 0.000 1.020 72 T CB 1.484 70.320 68.868 -0.053 0.000 1.165 72 T HN 0.652 nan 8.240 nan 0.000 0.482 73 S N 4.938 120.605 115.700 -0.055 0.000 2.489 73 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 73 S C -2.290 172.275 174.600 -0.058 0.000 1.230 73 S CA -1.048 57.117 58.200 -0.058 0.000 1.053 73 S CB 0.557 63.730 63.200 -0.044 0.000 0.955 73 S HN 0.636 nan 8.310 nan 0.000 0.488 74 P HA 0.218 nan 4.420 nan 0.000 0.274 74 P C -0.265 177.008 177.300 -0.045 0.000 1.231 74 P CA -0.609 62.452 63.100 -0.065 0.000 0.790 74 P CB 0.475 32.122 31.700 -0.088 0.000 0.951 75 K N 1.039 121.417 120.400 -0.037 0.000 2.380 75 K HA -0.033 4.287 4.320 -0.000 0.000 0.267 75 K C 1.152 177.740 176.600 -0.020 0.000 0.990 75 K CA 0.200 56.472 56.287 -0.025 0.000 0.946 75 K CB -0.051 32.436 32.500 -0.022 0.000 0.937 75 K HN 0.607 nan 8.250 nan 0.000 0.491 76 D N 1.420 121.812 120.400 -0.013 0.000 2.123 76 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 76 D C 1.663 177.962 176.300 -0.002 0.000 0.992 76 D CA 2.036 56.032 54.000 -0.006 0.000 0.833 76 D CB -0.012 40.785 40.800 -0.004 0.000 0.954 76 D HN 0.769 nan 8.370 nan 0.000 0.455 77 D N 0.138 120.536 120.400 -0.003 0.000 2.218 77 D HA -0.172 4.468 4.640 -0.000 0.000 0.204 77 D C 2.207 178.508 176.300 0.001 0.000 0.976 77 D CA 0.663 54.663 54.000 0.000 0.000 0.853 77 D CB -0.594 40.205 40.800 -0.002 0.000 0.939 77 D HN 0.393 nan 8.370 nan 0.000 0.481 78 I N 0.407 120.973 120.570 -0.007 0.000 2.286 78 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 78 I C 2.644 178.769 176.117 0.013 0.000 1.104 78 I CA 0.512 61.805 61.300 -0.011 0.000 1.397 78 I CB -0.123 37.857 38.000 -0.033 0.000 1.072 78 I HN -0.081 nan 8.210 nan 0.000 0.417 79 I N 1.445 122.022 120.570 0.012 0.000 2.179 79 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 79 I C 3.166 179.333 176.117 0.083 0.000 1.088 79 I CA 1.762 63.091 61.300 0.048 0.000 1.357 79 I CB -0.755 37.258 38.000 0.022 0.000 1.051 79 I HN 0.197 nan 8.210 nan 0.000 0.409 80 K N 0.304 120.731 120.400 0.045 0.000 2.032 80 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 80 K C 2.274 178.899 176.600 0.042 0.000 1.048 80 K CA 2.128 58.437 56.287 0.037 0.000 0.927 80 K CB -1.433 31.079 32.500 0.020 0.000 0.712 80 K HN 0.307 nan 8.250 nan 0.000 0.441 81 S N -0.992 114.733 115.700 0.043 0.000 2.368 81 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 81 S C 1.928 176.559 174.600 0.051 0.000 1.030 81 S CA 1.639 59.873 58.200 0.056 0.000 0.999 81 S CB -0.512 62.700 63.200 0.020 0.000 0.844 81 S HN 0.648 nan 8.310 nan 0.000 0.459 82 Y N 1.960 122.190 120.300 -0.117 0.000 2.145 82 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 82 Y C 2.247 178.094 175.900 -0.088 0.000 1.145 82 Y CA 2.221 60.204 58.100 -0.194 0.000 1.148 82 Y CB -0.493 37.873 38.460 -0.156 0.000 0.981 82 Y HN 0.362 nan 8.280 nan 0.000 0.507 83 E N -0.292 119.907 120.200 -0.001 0.000 2.058 83 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 83 E C 2.487 179.024 176.600 -0.104 0.000 0.997 83 E CA 1.447 57.817 56.400 -0.050 0.000 0.801 83 E CB -0.439 29.281 29.700 0.032 0.000 0.746 83 E HN 0.660 nan 8.360 nan 0.000 0.450 84 S N 0.746 116.416 115.700 -0.050 0.000 2.469 84 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 84 S C 0.822 175.336 174.600 -0.143 0.000 0.998 84 S CA 1.031 59.191 58.200 -0.067 0.000 0.957 84 S CB -0.328 nan 63.200 nan 0.000 0.764 84 S HN 0.126 nan 8.310 nan 0.000 0.514 85 H N 0.000 118.889 119.070 -0.302 0.000 2.539 85 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 85 H CA 0.000 55.820 56.048 -0.381 0.000 1.023 85 H CB 0.000 29.341 29.762 -0.701 0.000 1.292 85 H HN 0.000 nan 8.280 nan 0.000 0.496