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 1v54_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.118 124.936 122.820 -0.002 0.000 2.292 3 A HA 0.867 5.187 4.320 0.000 0.000 0.265 3 A C -0.384 177.198 177.584 -0.003 0.000 1.133 3 A CA -0.398 51.638 52.037 -0.003 0.000 0.807 3 A CB 0.162 19.161 19.000 -0.003 0.000 1.102 3 A HN 0.752 nan 8.150 nan 0.000 0.502 4 L N -0.458 120.763 121.223 -0.003 0.000 2.346 4 L HA 0.613 4.953 4.340 0.000 0.000 0.274 4 L C 0.514 177.382 176.870 -0.004 0.000 1.007 4 L CA -0.723 54.114 54.840 -0.004 0.000 0.818 4 L CB 1.859 43.916 42.059 -0.004 0.000 1.284 4 L HN 0.791 nan 8.230 nan 0.000 0.424 5 A N 2.227 125.044 122.820 -0.005 0.000 2.388 5 A HA 0.223 4.543 4.320 0.000 0.000 0.257 5 A C -0.039 177.541 177.584 -0.006 0.000 1.095 5 A CA -0.297 51.737 52.037 -0.005 0.000 0.791 5 A CB 0.291 19.288 19.000 -0.006 0.000 1.029 5 A HN 0.721 nan 8.150 nan 0.000 0.489 6 K N 3.592 123.989 120.400 -0.005 0.000 2.382 6 K HA 0.208 4.528 4.320 0.000 0.000 0.286 6 K C -1.873 174.723 176.600 -0.007 0.000 1.062 6 K CA -1.001 55.283 56.287 -0.005 0.000 1.000 6 K CB 0.223 32.720 32.500 -0.005 0.000 0.954 6 K HN 0.626 nan 8.250 nan 0.000 0.470 7 P HA 0.064 nan 4.420 nan 0.000 0.282 7 P C -0.884 176.410 177.300 -0.010 0.000 1.287 7 P CA -0.630 62.464 63.100 -0.010 0.000 0.792 7 P CB 0.605 32.298 31.700 -0.012 0.000 1.163 8 Q N 0.394 120.187 119.800 -0.012 0.000 2.289 8 Q HA 0.142 4.482 4.340 0.000 0.000 0.273 8 Q C 0.327 176.321 176.000 -0.010 0.000 1.029 8 Q CA 0.675 56.471 55.803 -0.011 0.000 0.896 8 Q CB 0.882 29.612 28.738 -0.014 0.000 1.182 8 Q HN 0.443 nan 8.270 nan 0.000 0.385 9 M N 2.716 122.312 119.600 -0.007 0.000 2.300 9 M HA 0.196 4.676 4.480 0.000 0.000 0.313 9 M C -0.141 176.157 176.300 -0.004 0.000 0.988 9 M CA 0.223 55.520 55.300 -0.006 0.000 1.012 9 M CB 0.879 33.476 32.600 -0.005 0.000 1.586 9 M HN 0.217 nan 8.290 nan 0.000 0.562 10 R N 0.102 120.600 120.500 -0.003 0.000 2.711 10 R HA 0.642 4.982 4.340 0.000 0.000 0.284 10 R C 0.638 176.938 176.300 -0.000 0.000 0.968 10 R CA -0.450 55.649 56.100 -0.001 0.000 0.924 10 R CB 1.079 31.378 30.300 -0.001 0.000 1.162 10 R HN 0.221 nan 8.270 nan 0.000 0.465 11 G N 1.692 110.493 108.800 0.002 0.000 2.249 11 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 11 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 11 G C 0.534 175.438 174.900 0.007 0.000 1.036 11 G CA 0.293 45.397 45.100 0.006 0.000 0.824 11 G HN 0.604 nan 8.290 nan 0.000 0.504 12 L N -1.336 119.889 121.223 0.003 0.000 2.141 12 L HA 0.017 4.357 4.340 0.000 0.000 0.209 12 L C 2.799 179.676 176.870 0.012 0.000 1.094 12 L CA 1.420 56.261 54.840 0.002 0.000 0.763 12 L CB -0.329 41.727 42.059 -0.004 0.000 0.908 12 L HN 0.413 nan 8.230 nan 0.000 0.437 13 L N -0.088 121.145 121.223 0.015 0.000 2.072 13 L HA -0.068 4.272 4.340 0.000 0.000 0.205 13 L C 2.627 179.520 176.870 0.037 0.000 1.079 13 L CA 1.801 56.656 54.840 0.025 0.000 0.752 13 L CB -0.514 41.556 42.059 0.018 0.000 0.906 13 L HN 0.116 nan 8.230 nan 0.000 0.436 14 A N -0.153 122.685 122.820 0.030 0.000 1.902 14 A HA -0.223 4.097 4.320 0.000 0.000 0.217 14 A C 2.504 180.117 177.584 0.048 0.000 1.181 14 A CA 1.667 53.725 52.037 0.034 0.000 0.623 14 A CB -0.729 18.284 19.000 0.023 0.000 0.818 14 A HN 0.478 nan 8.150 nan 0.000 0.443 15 R N 0.271 120.795 120.500 0.040 0.000 2.081 15 R HA -0.145 4.195 4.340 0.000 0.000 0.235 15 R C 2.288 178.635 176.300 0.078 0.000 1.131 15 R CA 1.951 58.078 56.100 0.045 0.000 0.960 15 R CB -0.590 29.720 30.300 0.015 0.000 0.856 15 R HN 0.600 nan 8.270 nan 0.000 0.436 16 R N 0.417 120.963 120.500 0.078 0.000 2.081 16 R HA -0.143 4.197 4.340 0.000 0.000 0.235 16 R C 2.494 178.949 176.300 0.259 0.000 1.131 16 R CA 1.468 57.657 56.100 0.148 0.000 0.960 16 R CB -0.399 29.977 30.300 0.127 0.000 0.856 16 R HN 0.260 nan 8.270 nan 0.000 0.436 17 L N 1.458 122.782 121.223 0.168 0.000 1.994 17 L HA -0.187 4.153 4.340 0.000 0.000 0.208 17 L C 2.624 179.585 176.870 0.152 0.000 1.071 17 L CA 1.993 56.924 54.840 0.152 0.000 0.745 17 L CB -0.666 41.444 42.059 0.085 0.000 0.892 17 L HN 0.143 nan 8.230 nan 0.000 0.431 18 R N -1.260 119.309 120.500 0.115 0.000 2.096 18 R HA -0.285 4.055 4.340 0.000 0.000 0.240 18 R C 2.417 178.773 176.300 0.094 0.000 1.139 18 R CA 2.353 58.503 56.100 0.083 0.000 0.952 18 R CB -0.814 29.525 30.300 0.065 0.000 0.854 18 R HN 0.463 nan 8.270 nan 0.000 0.436 19 F N 0.804 120.733 119.950 -0.035 0.000 2.095 19 F HA -0.223 4.304 4.527 0.000 0.000 0.298 19 F C 1.866 177.586 175.800 -0.134 0.000 1.104 19 F CA 2.285 60.213 58.000 -0.119 0.000 1.232 19 F CB -0.229 38.643 39.000 -0.214 0.000 0.987 19 F HN 0.204 nan 8.300 nan 0.000 0.475 20 H N -1.065 118.124 119.070 0.199 0.000 2.502 20 H HA -0.020 4.536 4.556 0.000 0.000 0.283 20 H C 2.144 177.483 175.328 0.019 0.000 1.015 20 H CA 0.900 57.005 56.048 0.096 0.000 1.298 20 H CB 0.095 29.954 29.762 0.162 0.000 1.411 20 H HN 0.184 nan 8.280 nan 0.000 0.556 21 I N 0.029 120.674 120.570 0.124 0.000 2.286 21 I HA -0.180 3.990 4.170 0.000 0.000 0.245 21 I C 2.116 178.261 176.117 0.047 0.000 1.104 21 I CA 0.861 62.206 61.300 0.075 0.000 1.397 21 I CB -0.615 37.414 38.000 0.048 0.000 1.072 21 I HN 0.146 nan 8.210 nan 0.000 0.417 22 V N 1.058 120.959 119.914 -0.022 0.000 2.343 22 V HA -0.187 3.933 4.120 0.000 0.000 0.247 22 V C 2.607 178.697 176.094 -0.008 0.000 1.051 22 V CA 1.979 64.252 62.300 -0.044 0.000 1.036 22 V CB -1.302 30.438 31.823 -0.138 0.000 0.654 22 V HN 0.497 nan 8.190 nan 0.000 0.451 23 G N -0.607 108.123 108.800 -0.117 0.000 2.408 23 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 23 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 23 G C 1.755 176.670 174.900 0.025 0.000 1.150 23 G CA 0.929 45.972 45.100 -0.094 0.000 0.776 23 G HN 0.597 nan 8.290 nan 0.000 0.542 24 A N 0.449 123.311 122.820 0.070 0.000 1.933 24 A HA 0.062 4.382 4.320 0.000 0.000 0.218 24 A C 2.135 179.779 177.584 0.101 0.000 1.175 24 A CA 1.532 53.615 52.037 0.077 0.000 0.628 24 A CB -0.520 18.528 19.000 0.080 0.000 0.814 24 A HN 0.426 nan 8.150 nan 0.000 0.444 25 F N 0.237 120.177 119.950 -0.017 0.000 2.102 25 F HA -0.184 4.343 4.527 0.000 0.000 0.298 25 F C 2.198 177.997 175.800 -0.002 0.000 1.105 25 F CA 1.924 59.919 58.000 -0.009 0.000 1.239 25 F CB -0.182 38.807 39.000 -0.018 0.000 0.991 25 F HN 0.089 nan 8.300 nan 0.000 0.474 26 M N -0.050 119.564 119.600 0.024 0.000 2.117 26 M HA -0.140 4.340 4.480 0.000 0.000 0.262 26 M C 2.222 178.463 176.300 -0.098 0.000 1.065 26 M CA 1.185 56.436 55.300 -0.081 0.000 1.114 26 M CB -1.501 31.100 32.600 0.003 0.000 1.361 26 M HN 0.092 nan 8.290 nan 0.000 0.408 27 V N -0.454 119.435 119.914 -0.042 0.000 2.626 27 V HA -0.167 3.953 4.120 0.000 0.000 0.252 27 V C 2.434 178.531 176.094 0.005 0.000 1.067 27 V CA 1.459 63.751 62.300 -0.014 0.000 1.081 27 V CB -0.734 31.088 31.823 -0.001 0.000 0.686 27 V HN 0.421 nan 8.190 nan 0.000 0.468 28 S N 0.097 115.769 115.700 -0.046 0.000 2.368 28 S HA -0.096 4.374 4.470 0.000 0.000 0.224 28 S C 1.866 176.458 174.600 -0.013 0.000 1.029 28 S CA 1.175 59.367 58.200 -0.014 0.000 0.988 28 S CB -0.252 62.910 63.200 -0.064 0.000 0.838 28 S HN 0.357 nan 8.310 nan 0.000 0.462 29 L N 1.491 122.601 121.223 -0.189 0.000 2.056 29 L HA 0.029 4.369 4.340 0.000 0.000 0.207 29 L C 2.554 179.394 176.870 -0.050 0.000 1.078 29 L CA 1.687 56.416 54.840 -0.185 0.000 0.749 29 L CB -1.365 40.495 42.059 -0.331 0.000 0.901 29 L HN 0.385 nan 8.230 nan 0.000 0.433 30 G N -1.702 107.087 108.800 -0.018 0.000 2.422 30 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 30 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 30 G C 1.636 176.605 174.900 0.115 0.000 1.140 30 G CA 0.686 45.803 45.100 0.029 0.000 0.775 30 G HN 0.400 nan 8.290 nan 0.000 0.545 31 F N 2.139 122.110 119.950 0.034 0.000 2.206 31 F HA 0.246 4.773 4.527 0.000 0.000 0.298 31 F C 2.697 178.626 175.800 0.215 0.000 1.090 31 F CA 1.156 59.234 58.000 0.129 0.000 1.323 31 F CB -0.079 38.957 39.000 0.061 0.000 1.028 31 F HN 0.205 nan 8.300 nan 0.000 0.492 32 A N -0.027 122.817 122.820 0.041 0.000 1.883 32 A HA -0.187 4.133 4.320 0.000 0.000 0.217 32 A C 2.191 179.750 177.584 -0.041 0.000 1.186 32 A CA 2.387 54.399 52.037 -0.042 0.000 0.624 32 A CB -1.509 17.505 19.000 0.024 0.000 0.822 32 A HN 0.431 nan 8.150 nan 0.000 0.444 33 T N -0.846 113.707 114.554 -0.002 0.000 2.720 33 T HA -0.148 4.202 4.350 0.000 0.000 0.268 33 T C 1.591 176.313 174.700 0.035 0.000 1.037 33 T CA 1.689 63.794 62.100 0.008 0.000 1.144 33 T CB -0.391 68.472 68.868 -0.007 0.000 0.864 33 T HN 0.525 nan 8.240 nan 0.000 0.444 34 F N 0.564 120.453 119.950 -0.101 0.000 2.113 34 F HA -0.060 4.467 4.527 0.000 0.000 0.297 34 F C 2.153 177.966 175.800 0.021 0.000 1.103 34 F CA 0.877 58.855 58.000 -0.037 0.000 1.248 34 F CB -0.589 38.380 39.000 -0.052 0.000 0.999 34 F HN 0.165 nan 8.300 nan 0.000 0.475 35 Y N 1.547 121.608 120.300 -0.398 0.000 2.145 35 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 35 Y C 1.574 177.298 175.900 -0.293 0.000 1.145 35 Y CA 1.819 59.628 58.100 -0.484 0.000 1.148 35 Y CB -0.411 37.672 38.460 -0.629 0.000 0.981 35 Y HN -0.047 nan 8.280 nan 0.000 0.507 36 K N -0.269 120.138 120.400 0.011 0.000 3.025 36 K HA 0.018 4.338 4.320 0.000 0.000 0.260 36 K C -0.206 176.397 176.600 0.005 0.000 1.023 36 K CA 0.455 56.750 56.287 0.014 0.000 1.194 36 K CB -0.440 32.096 32.500 0.059 0.000 1.094 36 K HN 0.483 nan 8.250 nan 0.000 0.460 37 F N -2.190 117.580 119.950 -0.299 0.000 1.992 37 F HA 0.213 4.740 4.527 0.000 0.000 0.291 37 F C 1.293 176.871 175.800 -0.369 0.000 0.983 37 F CA 0.066 57.901 58.000 -0.275 0.000 1.181 37 F CB -0.072 38.787 39.000 -0.235 0.000 1.419 37 F HN -0.099 nan 8.300 nan 0.000 0.616 38 A N 0.246 122.566 122.820 -0.833 0.000 2.169 38 A HA 0.398 4.718 4.320 0.000 0.000 0.212 38 A C 1.276 178.443 177.584 -0.696 0.000 1.153 38 A CA 1.772 53.228 52.037 -0.968 0.000 0.756 38 A CB -0.421 17.973 19.000 -1.010 0.000 0.813 38 A HN 0.301 nan 8.150 nan 0.000 0.471 39 V N -2.255 117.239 119.914 -0.699 0.000 3.442 39 V HA 0.179 4.299 4.120 0.000 0.000 0.205 39 V C 2.597 178.432 176.094 -0.432 0.000 1.320 39 V CA 0.685 62.605 62.300 -0.634 0.000 1.306 39 V CB -0.788 30.385 31.823 -1.082 0.000 1.267 39 V HN 0.368 nan 8.190 nan 0.000 0.538 40 A N 0.152 122.733 122.820 -0.398 0.000 1.835 40 A HA -0.187 4.133 4.320 0.000 0.000 0.215 40 A C 2.045 179.553 177.584 -0.128 0.000 1.199 40 A CA 1.989 53.929 52.037 -0.163 0.000 0.615 40 A CB -0.566 18.408 19.000 -0.042 0.000 0.838 40 A HN 0.473 nan 8.150 nan 0.000 0.444 41 E N -0.278 119.841 120.200 -0.135 0.000 2.077 41 E HA -0.186 4.164 4.350 0.000 0.000 0.193 41 E C 2.009 178.530 176.600 -0.132 0.000 0.989 41 E CA 1.273 57.613 56.400 -0.100 0.000 0.800 41 E CB -0.324 29.335 29.700 -0.069 0.000 0.746 41 E HN 0.661 nan 8.360 nan 0.000 0.452 42 K N 0.742 121.004 120.400 -0.231 0.000 2.063 42 K HA -0.220 4.100 4.320 0.000 0.000 0.208 42 K C 2.257 178.787 176.600 -0.117 0.000 1.048 42 K CA 1.579 57.731 56.287 -0.225 0.000 0.928 42 K CB -0.011 32.295 32.500 -0.324 0.000 0.713 42 K HN -0.123 nan 8.250 nan 0.000 0.442 43 R N 1.049 121.495 120.500 -0.089 0.000 2.066 43 R HA -0.086 4.254 4.340 0.000 0.000 0.232 43 R C 2.004 178.377 176.300 0.121 0.000 1.131 43 R CA 1.787 57.904 56.100 0.028 0.000 0.955 43 R CB 0.023 30.324 30.300 0.003 0.000 0.851 43 R HN 0.101 nan 8.270 nan 0.000 0.432 44 K N 0.026 120.453 120.400 0.045 0.000 2.057 44 K HA -0.180 4.140 4.320 0.000 0.000 0.207 44 K C 2.093 178.749 176.600 0.094 0.000 1.049 44 K CA 1.713 58.041 56.287 0.069 0.000 0.931 44 K CB -0.094 32.419 32.500 0.022 0.000 0.714 44 K HN 0.106 nan 8.250 nan 0.000 0.440 45 K N 0.719 121.142 120.400 0.039 0.000 2.155 45 K HA -0.050 4.270 4.320 0.000 0.000 0.203 45 K C 2.042 178.662 176.600 0.033 0.000 1.052 45 K CA 0.942 57.247 56.287 0.030 0.000 0.948 45 K CB -0.002 32.491 32.500 -0.011 0.000 0.728 45 K HN 0.114 nan 8.250 nan 0.000 0.448 46 A N 0.197 123.024 122.820 0.011 0.000 1.902 46 A HA -0.164 4.156 4.320 0.000 0.000 0.217 46 A C 1.872 179.401 177.584 -0.091 0.000 1.181 46 A CA 1.324 53.324 52.037 -0.062 0.000 0.623 46 A CB -0.831 18.092 19.000 -0.128 0.000 0.818 46 A HN 0.415 nan 8.150 nan 0.000 0.443 47 Y N -0.307 119.998 120.300 0.008 0.000 2.220 47 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 47 Y C 2.914 178.931 175.900 0.196 0.000 1.129 47 Y CA 0.986 59.134 58.100 0.080 0.000 1.161 47 Y CB -0.405 38.114 38.460 0.099 0.000 0.997 47 Y HN 0.326 nan 8.280 nan 0.000 0.522 48 A N -0.045 122.937 122.820 0.269 0.000 1.898 48 A HA -0.176 4.144 4.320 0.000 0.000 0.216 48 A C 1.806 179.487 177.584 0.161 0.000 1.181 48 A CA 2.021 54.185 52.037 0.211 0.000 0.620 48 A CB -0.638 18.442 19.000 0.133 0.000 0.819 48 A HN 0.335 nan 8.150 nan 0.000 0.442 49 D N -1.206 119.257 120.400 0.104 0.000 2.117 49 D HA -0.099 4.541 4.640 0.000 0.000 0.198 49 D C 1.595 177.924 176.300 0.049 0.000 0.982 49 D CA 1.066 55.101 54.000 0.059 0.000 0.828 49 D CB -0.406 40.408 40.800 0.024 0.000 0.967 49 D HN 0.483 nan 8.370 nan 0.000 0.464 50 F N -0.005 119.856 119.950 -0.148 0.000 2.134 50 F HA -0.199 4.328 4.527 0.000 0.000 0.299 50 F C 1.834 177.477 175.800 -0.262 0.000 1.097 50 F CA 1.380 59.207 58.000 -0.288 0.000 1.264 50 F CB -0.250 38.417 39.000 -0.555 0.000 1.001 50 F HN -0.025 nan 8.300 nan 0.000 0.479 51 Y N -0.409 119.989 120.300 0.163 0.000 2.544 51 Y HA 0.028 4.578 4.550 0.000 0.000 0.286 51 Y C 2.445 178.399 175.900 0.090 0.000 1.141 51 Y CA 0.438 58.606 58.100 0.113 0.000 1.299 51 Y CB -0.335 38.226 38.460 0.168 0.000 1.030 51 Y HN -0.016 nan 8.280 nan 0.000 0.543 52 R N 1.044 121.650 120.500 0.177 0.000 2.094 52 R HA -0.170 4.170 4.340 0.000 0.000 0.239 52 R C 0.355 176.708 176.300 0.087 0.000 1.137 52 R CA 2.051 58.220 56.100 0.115 0.000 0.943 52 R CB -0.079 30.262 30.300 0.068 0.000 0.850 52 R HN 0.180 nan 8.270 nan 0.000 0.433 53 N N -0.380 118.347 118.700 0.045 0.000 2.480 53 N HA -0.014 4.726 4.740 0.000 0.000 0.281 53 N C -1.457 174.057 175.510 0.007 0.000 1.381 53 N CA -0.248 52.814 53.050 0.020 0.000 0.903 53 N CB 0.694 39.175 38.487 -0.011 0.000 1.274 53 N HN 0.178 nan 8.380 nan 0.000 0.505 54 Y N 1.874 122.114 120.300 -0.100 0.000 2.442 54 Y HA 0.157 4.707 4.550 0.000 0.000 0.330 54 Y C -0.071 175.803 175.900 -0.043 0.000 1.129 54 Y CA -0.267 57.740 58.100 -0.156 0.000 1.365 54 Y CB 0.587 38.978 38.460 -0.115 0.000 1.233 54 Y HN -0.021 nan 8.280 nan 0.000 0.529 55 D N 3.798 123.817 120.400 -0.636 0.000 2.461 55 D HA 0.132 4.772 4.640 0.000 0.000 0.240 55 D C 0.606 176.445 176.300 -0.769 0.000 1.094 55 D CA 0.007 53.703 54.000 -0.507 0.000 0.868 55 D CB 1.064 41.716 40.800 -0.247 0.000 1.062 55 D HN 0.669 nan 8.370 nan 0.000 0.530 56 S N 3.540 118.807 115.700 -0.722 0.000 2.399 56 S HA -0.174 4.296 4.470 0.000 0.000 0.231 56 S C 1.832 176.382 174.600 -0.084 0.000 1.022 56 S CA 0.441 58.396 58.200 -0.408 0.000 0.983 56 S CB -0.090 63.085 63.200 -0.041 0.000 0.803 56 S HN 0.435 nan 8.310 nan 0.000 0.480 57 M N 1.755 121.317 119.600 -0.063 0.000 2.200 57 M HA 0.112 4.592 4.480 0.000 0.000 0.265 57 M C 2.306 178.665 176.300 0.098 0.000 1.066 57 M CA 1.434 56.774 55.300 0.067 0.000 1.127 57 M CB -1.027 31.590 32.600 0.029 0.000 1.379 57 M HN 0.474 nan 8.290 nan 0.000 0.420 58 K N 0.144 120.534 120.400 -0.017 0.000 2.057 58 K HA -0.222 4.098 4.320 0.000 0.000 0.207 58 K C 1.717 178.321 176.600 0.006 0.000 1.049 58 K CA 1.834 58.109 56.287 -0.020 0.000 0.931 58 K CB -0.106 32.350 32.500 -0.073 0.000 0.714 58 K HN 0.095 nan 8.250 nan 0.000 0.440 59 D N 0.067 120.465 120.400 -0.003 0.000 2.104 59 D HA -0.212 4.428 4.640 0.000 0.000 0.194 59 D C 1.750 178.156 176.300 0.176 0.000 0.994 59 D CA 1.117 55.174 54.000 0.094 0.000 0.830 59 D CB -0.229 40.671 40.800 0.167 0.000 0.959 59 D HN 0.312 nan 8.370 nan 0.000 0.452 60 F N 0.999 121.012 119.950 0.105 0.000 2.134 60 F HA -0.151 4.376 4.527 0.000 0.000 0.299 60 F C 2.228 178.142 175.800 0.191 0.000 1.097 60 F CA 1.409 59.521 58.000 0.187 0.000 1.264 60 F CB -0.106 38.946 39.000 0.086 0.000 1.001 60 F HN -0.145 nan 8.300 nan 0.000 0.479 61 E N 0.876 120.995 120.200 -0.135 0.000 2.070 61 E HA -0.234 4.116 4.350 0.000 0.000 0.197 61 E C 2.055 178.537 176.600 -0.197 0.000 1.004 61 E CA 2.012 58.276 56.400 -0.226 0.000 0.805 61 E CB -0.329 29.354 29.700 -0.029 0.000 0.744 61 E HN 0.601 nan 8.360 nan 0.000 0.451 62 E N -0.602 119.540 120.200 -0.097 0.000 2.058 62 E HA -0.195 4.155 4.350 0.000 0.000 0.194 62 E C 2.144 178.678 176.600 -0.109 0.000 0.997 62 E CA 1.452 57.807 56.400 -0.075 0.000 0.801 62 E CB -0.175 29.507 29.700 -0.030 0.000 0.746 62 E HN 0.312 nan 8.360 nan 0.000 0.450 63 M N 0.053 119.588 119.600 -0.109 0.000 2.159 63 M HA -0.148 4.332 4.480 0.000 0.000 0.263 63 M C 2.475 178.606 176.300 -0.281 0.000 1.063 63 M CA 1.255 56.434 55.300 -0.201 0.000 1.110 63 M CB -0.213 32.287 32.600 -0.167 0.000 1.374 63 M HN -0.003 nan 8.290 nan 0.000 0.411 64 R N 1.112 121.485 120.500 -0.212 0.000 2.073 64 R HA -0.138 4.202 4.340 0.000 0.000 0.234 64 R C 1.936 178.171 176.300 -0.108 0.000 1.134 64 R CA 1.593 57.620 56.100 -0.122 0.000 0.952 64 R CB -0.024 30.026 30.300 -0.417 0.000 0.850 64 R HN 0.275 nan 8.270 nan 0.000 0.433 65 K N -0.262 120.061 120.400 -0.129 0.000 2.209 65 K HA -0.064 4.256 4.320 0.000 0.000 0.204 65 K C 1.815 178.368 176.600 -0.078 0.000 1.048 65 K CA 1.171 57.408 56.287 -0.083 0.000 0.940 65 K CB 0.013 32.469 32.500 -0.074 0.000 0.729 65 K HN 0.233 nan 8.250 nan 0.000 0.451 66 A N 0.458 123.215 122.820 -0.106 0.000 2.167 66 A HA 0.134 4.454 4.320 0.000 0.000 0.214 66 A C 1.437 178.957 177.584 -0.107 0.000 1.151 66 A CA 0.878 52.853 52.037 -0.103 0.000 0.735 66 A CB -0.340 18.586 19.000 -0.123 0.000 0.802 66 A HN 0.392 nan 8.150 nan 0.000 0.467 67 G N 0.036 108.769 108.800 -0.111 0.000 2.160 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 67 G C 0.764 175.590 174.900 -0.124 0.000 1.022 67 G CA 0.558 45.610 45.100 -0.081 0.000 0.741 67 G HN 1.271 nan 8.290 nan 0.000 0.508 68 I N -3.349 117.053 120.570 -0.280 0.000 2.761 68 I HA 0.395 4.565 4.170 0.000 0.000 0.261 68 I C 1.214 177.161 176.117 -0.284 0.000 1.198 68 I CA -0.037 61.058 61.300 -0.341 0.000 1.482 68 I CB -0.086 37.618 38.000 -0.493 0.000 1.100 68 I HN 0.088 nan 8.210 nan 0.000 0.445 69 F N 1.654 121.617 119.950 0.021 0.000 2.389 69 F HA 0.300 4.827 4.527 0.000 0.000 0.337 69 F C 1.610 177.437 175.800 0.045 0.000 1.112 69 F CA -0.430 57.602 58.000 0.053 0.000 1.192 69 F CB 0.904 39.964 39.000 0.101 0.000 1.185 69 F HN -0.089 nan 8.300 nan 0.000 0.552 70 Q N 0.658 120.627 119.800 0.281 0.000 2.250 70 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 70 Q C 1.957 178.039 176.000 0.136 0.000 0.941 70 Q CA 1.245 57.142 55.803 0.158 0.000 0.872 70 Q CB 0.155 28.965 28.738 0.119 0.000 0.965 70 Q HN 0.796 nan 8.270 nan 0.000 0.480 71 S N -0.779 115.008 115.700 0.145 0.000 2.524 71 S HA 0.330 4.800 4.470 0.000 0.000 0.216 71 S C 0.564 175.214 174.600 0.083 0.000 0.987 71 S CA -0.058 58.189 58.200 0.078 0.000 0.909 71 S CB 0.678 63.891 63.200 0.022 0.000 0.781 71 S HN 0.183 nan 8.310 nan 0.000 0.521 72 A N 1.473 124.386 122.820 0.155 0.000 2.375 72 A HA 0.737 5.057 4.320 0.000 0.000 0.291 72 A C -0.360 177.347 177.584 0.205 0.000 1.160 72 A CA -0.791 51.356 52.037 0.183 0.000 0.747 72 A CB 1.150 20.306 19.000 0.261 0.000 1.170 72 A HN 0.099 nan 8.150 nan 0.000 0.458 73 K N 0.000 120.477 120.400 0.129 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.342 56.287 0.091 0.000 0.838 73 K CB 0.000 32.538 32.500 0.064 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543