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 1o80_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPLSRTVRcT cISISNQPVN PRSLEKLEII PASQFcPRVE IIATMKKKGE DATA SEQUENCE KRcLNPESKA IKNLLKAVSK EMSKR 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 1 V HA 0.000 nan 4.120 nan 0.000 0.000 1 V C 0.000 176.098 176.094 0.007 0.000 0.000 1 V CA 0.000 62.305 62.300 0.008 0.000 0.000 1 V CB 0.000 31.826 31.823 0.005 0.000 0.000 2 P HA 0.604 nan 4.420 nan 0.000 0.279 2 P C -0.602 176.691 177.300 -0.011 0.000 1.239 2 P CA -0.451 62.652 63.100 0.006 0.000 0.789 2 P CB 1.506 33.220 31.700 0.022 0.000 0.933 3 L N 0.686 121.894 121.223 -0.026 0.000 2.416 3 L HA 0.264 4.604 4.340 -0.000 0.000 0.262 3 L C 1.016 177.850 176.870 -0.060 0.000 1.093 3 L CA -0.845 53.973 54.840 -0.036 0.000 0.801 3 L CB 0.806 42.842 42.059 -0.037 0.000 1.191 3 L HN 0.440 nan 8.230 nan 0.000 0.459 4 S N 0.432 116.097 115.700 -0.058 0.000 2.562 4 S HA 0.365 4.835 4.470 -0.000 0.000 0.281 4 S C -0.227 174.308 174.600 -0.109 0.000 1.333 4 S CA -0.408 57.747 58.200 -0.075 0.000 1.052 4 S CB 0.428 63.596 63.200 -0.053 0.000 0.884 4 S HN 0.596 nan 8.310 nan 0.000 0.506 5 R N 0.107 120.511 120.500 -0.161 0.000 2.766 5 R HA 0.550 4.890 4.340 -0.000 0.000 0.270 5 R C -0.728 175.443 176.300 -0.216 0.000 1.035 5 R CA -0.981 54.995 56.100 -0.206 0.000 0.911 5 R CB 0.587 30.700 30.300 -0.312 0.000 1.243 5 R HN 0.433 nan 8.270 nan 0.000 0.460 6 T N 0.156 114.596 114.554 -0.191 0.000 2.888 6 T HA 0.169 4.519 4.350 -0.000 0.000 0.301 6 T C 0.725 175.315 174.700 -0.183 0.000 1.001 6 T CA -0.193 61.827 62.100 -0.135 0.000 1.147 6 T CB 0.467 69.286 68.868 -0.082 0.000 0.931 6 T HN 0.540 nan 8.240 nan 0.000 0.541 7 V N 2.927 122.792 119.914 -0.081 0.000 3.043 7 V HA 0.510 4.630 4.120 -0.000 0.000 0.357 7 V C 0.068 176.225 176.094 0.104 0.000 1.372 7 V CA -0.698 61.611 62.300 0.013 0.000 1.214 7 V CB -1.418 30.433 31.823 0.046 0.000 1.224 7 V HN 0.901 nan 8.190 nan 0.000 0.507 8 R N -1.920 118.621 120.500 0.068 0.000 2.764 8 R HA 0.688 5.028 4.340 -0.000 0.000 0.270 8 R C -0.724 175.613 176.300 0.062 0.000 1.014 8 R CA -0.362 55.781 56.100 0.070 0.000 0.904 8 R CB 0.005 30.329 30.300 0.040 0.000 1.236 8 R HN 0.046 nan 8.270 nan 0.000 0.466 9 c N 1.240 119.873 118.600 0.055 0.000 2.665 9 c HA 0.155 4.725 4.570 -0.000 0.000 0.416 9 c C 2.001 176.108 174.090 0.028 0.000 1.305 9 c CA 0.578 56.933 56.329 0.044 0.000 1.903 9 c CB 0.472 43.002 42.510 0.034 0.000 2.704 9 c HN 0.946 nan 8.230 nan 0.000 0.629 10 T N -1.846 112.722 114.554 0.024 0.000 3.044 10 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 10 T C 0.346 175.052 174.700 0.010 0.000 1.081 10 T CA 0.049 62.156 62.100 0.013 0.000 1.040 10 T CB -0.197 68.676 68.868 0.009 0.000 0.962 10 T HN 0.707 nan 8.240 nan 0.000 0.506 11 c N 2.556 121.164 118.600 0.013 0.000 2.415 11 c HA 0.461 5.031 4.570 -0.000 0.000 0.369 11 c C 1.917 176.012 174.090 0.009 0.000 1.279 11 c CA -1.009 55.325 56.329 0.010 0.000 1.886 11 c CB -0.590 41.927 42.510 0.010 0.000 2.468 11 c HN 0.415 nan 8.230 nan 0.000 0.553 12 I N 2.518 123.092 120.570 0.006 0.000 2.353 12 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 12 I C 1.372 177.493 176.117 0.005 0.000 1.119 12 I CA 1.439 62.743 61.300 0.005 0.000 1.417 12 I CB -0.716 37.286 38.000 0.004 0.000 1.078 12 I HN 0.842 nan 8.210 nan 0.000 0.421 13 S N 0.710 116.413 115.700 0.005 0.000 2.565 13 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 13 S C -0.649 173.954 174.600 0.005 0.000 1.153 13 S CA -0.913 57.290 58.200 0.005 0.000 0.835 13 S CB 2.286 65.488 63.200 0.004 0.000 1.122 13 S HN 0.145 nan 8.310 nan 0.000 0.462 14 I N -1.289 119.284 120.570 0.005 0.000 2.647 14 I HA 0.781 4.951 4.170 -0.000 0.000 0.295 14 I C -0.487 175.632 176.117 0.004 0.000 1.078 14 I CA -0.671 60.632 61.300 0.005 0.000 1.048 14 I CB 2.082 40.086 38.000 0.006 0.000 1.239 14 I HN 0.616 nan 8.210 nan 0.000 0.421 15 S N 3.081 118.783 115.700 0.004 0.000 2.525 15 S HA 0.379 4.849 4.470 -0.000 0.000 0.278 15 S C 0.450 175.051 174.600 0.003 0.000 1.234 15 S CA -0.574 57.628 58.200 0.003 0.000 1.058 15 S CB 0.708 63.910 63.200 0.003 0.000 0.983 15 S HN 0.763 nan 8.310 nan 0.000 0.495 16 N N 2.550 121.251 118.700 0.003 0.000 2.254 16 N HA 0.100 4.840 4.740 -0.000 0.000 0.190 16 N C -0.097 175.414 175.510 0.002 0.000 1.107 16 N CA 0.143 53.195 53.050 0.002 0.000 0.869 16 N CB 0.256 38.744 38.487 0.002 0.000 0.983 16 N HN 0.662 nan 8.380 nan 0.000 0.487 17 Q N 1.220 121.021 119.800 0.002 0.000 2.373 17 Q HA 0.218 4.558 4.340 -0.000 0.000 0.255 17 Q C -2.220 173.781 176.000 0.002 0.000 0.980 17 Q CA -1.347 54.457 55.803 0.002 0.000 0.882 17 Q CB 0.250 28.989 28.738 0.002 0.000 1.249 17 Q HN 0.037 nan 8.270 nan 0.000 0.438 18 P HA 0.034 nan 4.420 nan 0.000 0.269 18 P C -1.183 176.118 177.300 0.002 0.000 1.215 18 P CA 0.036 63.137 63.100 0.002 0.000 0.780 18 P CB 0.648 32.349 31.700 0.001 0.000 0.898 19 V N 2.008 121.923 119.914 0.002 0.000 2.709 19 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 19 V C -0.123 175.972 176.094 0.002 0.000 1.062 19 V CA -0.756 61.545 62.300 0.002 0.000 0.901 19 V CB 1.952 33.776 31.823 0.002 0.000 1.003 19 V HN 0.462 nan 8.190 nan 0.000 0.425 20 N N 6.651 125.352 118.700 0.001 0.000 2.411 20 N HA 0.280 5.020 4.740 -0.000 0.000 0.259 20 N C -1.074 174.437 175.510 0.001 0.000 1.103 20 N CA -1.780 51.271 53.050 0.001 0.000 0.954 20 N CB 1.474 39.962 38.487 0.001 0.000 1.085 20 N HN 0.314 nan 8.380 nan 0.000 0.485 21 P HA -0.220 nan 4.420 nan 0.000 0.217 21 P C 0.842 178.142 177.300 0.001 0.000 1.148 21 P CA 1.147 64.248 63.100 0.001 0.000 0.834 21 P CB 0.315 32.016 31.700 0.001 0.000 0.783 22 R N 0.553 121.054 120.500 0.001 0.000 2.127 22 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 22 R C 2.297 178.598 176.300 0.001 0.000 1.134 22 R CA 1.803 57.904 56.100 0.001 0.000 0.975 22 R CB -1.522 28.779 30.300 0.001 0.000 0.865 22 R HN 0.388 nan 8.270 nan 0.000 0.447 23 S N -0.040 115.660 115.700 0.001 0.000 2.603 23 S HA 0.117 4.587 4.470 -0.000 0.000 0.220 23 S C 1.004 175.605 174.600 0.001 0.000 0.967 23 S CA -0.137 58.063 58.200 0.001 0.000 0.920 23 S CB -0.127 63.074 63.200 0.001 0.000 0.773 23 S HN 0.082 nan 8.310 nan 0.000 0.529 24 L N 1.996 123.219 121.223 0.001 0.000 2.331 24 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 24 L C 1.594 178.465 176.870 0.001 0.000 1.106 24 L CA -0.196 54.645 54.840 0.002 0.000 0.824 24 L CB 1.093 43.153 42.059 0.002 0.000 1.142 24 L HN 0.297 nan 8.230 nan 0.000 0.443 25 E N 3.650 123.851 120.200 0.001 0.000 2.127 25 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 25 E C 0.294 176.895 176.600 0.002 0.000 0.964 25 E CA 0.372 56.773 56.400 0.001 0.000 0.832 25 E CB 0.684 30.385 29.700 0.001 0.000 0.790 25 E HN 0.541 nan 8.360 nan 0.000 0.465 26 K N -0.321 120.080 120.400 0.002 0.000 2.575 26 K HA 0.401 4.721 4.320 -0.000 0.000 0.279 26 K C -2.254 174.348 176.600 0.003 0.000 0.969 26 K CA -0.834 55.454 56.287 0.002 0.000 0.868 26 K CB 1.590 34.092 32.500 0.002 0.000 1.457 26 K HN 0.049 nan 8.250 nan 0.000 0.426 27 L N 2.720 123.945 121.223 0.003 0.000 2.438 27 L HA 0.414 4.754 4.340 -0.000 0.000 0.270 27 L C -1.693 175.180 176.870 0.005 0.000 0.972 27 L CA -0.041 54.801 54.840 0.004 0.000 0.831 27 L CB 1.852 43.913 42.059 0.004 0.000 1.273 27 L HN 0.685 nan 8.230 nan 0.000 0.405 28 E N 5.491 125.695 120.200 0.006 0.000 2.224 28 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 28 E C -1.197 175.408 176.600 0.009 0.000 0.878 28 E CA -0.847 55.558 56.400 0.007 0.000 0.759 28 E CB 2.204 31.908 29.700 0.007 0.000 1.164 28 E HN 0.280 nan 8.360 nan 0.000 0.414 29 I N 4.256 124.832 120.570 0.010 0.000 2.304 29 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 29 I C -0.041 176.086 176.117 0.015 0.000 1.018 29 I CA -0.849 60.458 61.300 0.011 0.000 1.260 29 I CB 0.261 38.267 38.000 0.009 0.000 1.390 29 I HN 0.668 nan 8.210 nan 0.000 0.475 30 I N 8.467 129.048 120.570 0.019 0.000 2.359 30 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 30 I C -2.086 174.047 176.117 0.026 0.000 1.018 30 I CA -1.830 59.486 61.300 0.027 0.000 1.173 30 I CB 1.621 39.641 38.000 0.033 0.000 1.326 30 I HN 0.259 nan 8.210 nan 0.000 0.462 31 P HA 0.072 nan 4.420 nan 0.000 0.269 31 P C -0.107 177.205 177.300 0.019 0.000 1.215 31 P CA -0.234 62.876 63.100 0.017 0.000 0.780 31 P CB 0.792 32.499 31.700 0.013 0.000 0.898 32 A N 2.463 125.287 122.820 0.007 0.000 2.507 32 A HA 0.414 4.734 4.320 -0.000 0.000 0.235 32 A C 0.780 178.353 177.584 -0.018 0.000 1.070 32 A CA 0.732 52.769 52.037 -0.000 0.000 0.768 32 A CB -0.605 18.389 19.000 -0.010 0.000 1.011 32 A HN 0.748 nan 8.150 nan 0.000 0.502 33 S N -0.236 115.440 115.700 -0.040 0.000 2.752 33 S HA 0.412 4.882 4.470 -0.000 0.000 0.284 33 S C 0.482 174.943 174.600 -0.231 0.000 1.189 33 S CA 0.053 58.175 58.200 -0.130 0.000 0.835 33 S CB 0.845 63.994 63.200 -0.084 0.000 1.192 33 S HN 0.949 nan 8.310 nan 0.000 0.506 34 Q N 0.156 119.662 119.800 -0.490 0.000 2.472 34 Q HA 0.069 4.409 4.340 -0.000 0.000 0.208 34 Q C 0.474 176.254 176.000 -0.367 0.000 0.958 34 Q CA 1.068 56.608 55.803 -0.439 0.000 0.932 34 Q CB -0.671 27.774 28.738 -0.489 0.000 1.007 34 Q HN 0.698 nan 8.270 nan 0.000 0.508 35 F N 0.449 120.399 119.950 -0.000 0.000 2.619 35 F HA 0.229 4.756 4.527 -0.000 0.000 0.293 35 F C 0.948 176.748 175.800 -0.000 0.000 1.119 35 F CA -0.559 57.441 58.000 -0.000 0.000 1.445 35 F CB 0.233 39.233 39.000 -0.000 0.000 1.119 35 F HN 0.174 nan 8.300 nan 0.000 0.573 36 c N 3.014 121.686 118.600 0.120 0.000 2.833 36 c HA 0.335 4.905 4.570 -0.000 0.000 0.383 36 c C -1.801 172.305 174.090 0.026 0.000 1.058 36 c CA -1.369 55.004 56.329 0.073 0.000 1.259 36 c CB 0.785 43.346 42.510 0.086 0.000 1.726 36 c HN 0.070 nan 8.230 nan 0.000 0.484 37 P HA -0.072 nan 4.420 nan 0.000 0.234 37 P C -0.039 177.260 177.300 -0.002 0.000 1.162 37 P CA 0.994 64.091 63.100 -0.006 0.000 0.759 37 P CB -0.080 31.617 31.700 -0.005 0.000 0.813 38 R N -1.934 118.571 120.500 0.008 0.000 2.774 38 R HA 0.586 4.926 4.340 -0.000 0.000 0.272 38 R C -0.960 175.347 176.300 0.012 0.000 1.000 38 R CA -1.124 54.980 56.100 0.007 0.000 0.906 38 R CB 1.137 31.442 30.300 0.008 0.000 1.227 38 R HN -0.230 nan 8.270 nan 0.000 0.468 39 V N 0.776 120.696 119.914 0.010 0.000 2.843 39 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 39 V C -0.435 175.667 176.094 0.015 0.000 1.065 39 V CA 0.489 62.797 62.300 0.013 0.000 1.116 39 V CB 0.902 32.731 31.823 0.009 0.000 0.968 39 V HN 0.858 nan 8.190 nan 0.000 0.487 40 E N 5.630 125.840 120.200 0.018 0.000 2.288 40 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 40 E C -1.219 175.389 176.600 0.014 0.000 0.885 40 E CA -0.695 55.714 56.400 0.016 0.000 0.767 40 E CB 2.608 32.320 29.700 0.020 0.000 1.220 40 E HN 0.655 nan 8.360 nan 0.000 0.427 41 I N 3.356 123.933 120.570 0.011 0.000 2.468 41 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 41 I C -1.018 175.104 176.117 0.008 0.000 1.038 41 I CA -0.724 60.582 61.300 0.009 0.000 1.083 41 I CB 1.183 39.187 38.000 0.007 0.000 1.223 41 I HN 0.320 nan 8.210 nan 0.000 0.443 42 I N 5.896 126.470 120.570 0.008 0.000 2.321 42 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 42 I C 0.492 176.612 176.117 0.005 0.000 0.998 42 I CA 0.019 61.322 61.300 0.006 0.000 1.227 42 I CB 1.620 39.624 38.000 0.006 0.000 1.368 42 I HN 0.551 nan 8.210 nan 0.000 0.466 43 A N 4.269 127.092 122.820 0.004 0.000 2.312 43 A HA 0.798 5.117 4.320 -0.000 0.000 0.326 43 A C -0.118 177.468 177.584 0.003 0.000 1.172 43 A CA -0.412 51.627 52.037 0.003 0.000 0.821 43 A CB 0.507 19.509 19.000 0.003 0.000 1.166 43 A HN 0.610 nan 8.150 nan 0.000 0.493 44 T N 4.652 119.207 114.554 0.002 0.000 2.788 44 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 44 T C 0.043 174.744 174.700 0.001 0.000 1.009 44 T CA -0.392 61.709 62.100 0.002 0.000 0.949 44 T CB 0.331 69.200 68.868 0.001 0.000 0.946 44 T HN 0.575 nan 8.240 nan 0.000 0.453 45 M N 2.530 122.130 119.600 0.001 0.000 2.255 45 M HA 0.367 4.847 4.480 -0.000 0.000 0.336 45 M C 1.488 177.789 176.300 0.001 0.000 1.135 45 M CA -0.412 54.888 55.300 0.001 0.000 1.145 45 M CB 0.645 33.245 32.600 0.001 0.000 1.473 45 M HN 0.501 nan 8.290 nan 0.000 0.462 46 K N 0.912 121.312 120.400 0.001 0.000 2.147 46 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 46 K C 0.087 176.687 176.600 0.000 0.000 1.049 46 K CA 1.052 57.340 56.287 0.001 0.000 0.936 46 K CB 0.081 32.582 32.500 0.001 0.000 0.722 46 K HN 0.449 nan 8.250 nan 0.000 0.446 47 K N 1.907 122.307 120.400 0.001 0.000 2.383 47 K HA 0.001 4.321 4.320 -0.000 0.000 0.286 47 K C 0.260 176.861 176.600 0.000 0.000 1.051 47 K CA 0.040 56.327 56.287 0.000 0.000 0.974 47 K CB 1.194 33.694 32.500 0.000 0.000 0.968 47 K HN -0.040 nan 8.250 nan 0.000 0.475 48 K N 1.868 122.269 120.400 0.000 0.000 3.086 48 K HA -0.255 4.065 4.320 -0.000 0.000 0.288 48 K C 0.517 177.117 176.600 -0.000 0.000 1.127 48 K CA 1.495 57.782 56.287 -0.000 0.000 0.854 48 K CB -1.878 30.622 32.500 -0.000 0.000 1.213 48 K HN 1.144 nan 8.250 nan 0.000 0.456 49 G N 0.480 109.280 108.800 0.000 0.000 2.356 49 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.296 49 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.296 49 G C -0.217 174.683 174.900 0.000 0.000 1.022 49 G CA 0.773 45.873 45.100 0.000 0.000 0.961 49 G HN 0.975 nan 8.290 nan 0.000 0.510 50 E N 0.210 120.410 120.200 0.000 0.000 2.366 50 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 50 E C 0.103 176.704 176.600 0.001 0.000 1.015 50 E CA -0.466 55.934 56.400 0.001 0.000 0.906 50 E CB 0.921 30.621 29.700 0.001 0.000 0.979 50 E HN 0.045 nan 8.360 nan 0.000 0.443 51 K N 3.971 124.372 120.400 0.001 0.000 2.285 51 K HA 0.227 4.547 4.320 -0.000 0.000 0.286 51 K C -0.392 176.209 176.600 0.002 0.000 1.072 51 K CA -0.285 56.003 56.287 0.001 0.000 0.913 51 K CB 1.067 33.567 32.500 0.001 0.000 1.067 51 K HN 0.548 nan 8.250 nan 0.000 0.479 52 R N 2.737 123.238 120.500 0.002 0.000 2.476 52 R HA 0.271 4.610 4.340 -0.000 0.000 0.305 52 R C -0.981 175.321 176.300 0.004 0.000 0.965 52 R CA -0.509 55.592 56.100 0.003 0.000 0.867 52 R CB 0.962 31.264 30.300 0.002 0.000 1.176 52 R HN 0.627 nan 8.270 nan 0.000 0.447 53 c N 5.590 124.192 118.600 0.004 0.000 2.585 53 c HA 0.353 4.923 4.570 -0.000 0.000 0.406 53 c C 0.342 174.435 174.090 0.005 0.000 1.312 53 c CA -0.450 55.882 56.329 0.005 0.000 1.924 53 c CB -0.415 42.099 42.510 0.006 0.000 2.578 53 c HN 0.588 nan 8.230 nan 0.000 0.580 54 L N 3.674 124.900 121.223 0.005 0.000 2.329 54 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 54 L C 0.143 177.017 176.870 0.005 0.000 1.014 54 L CA -0.410 54.433 54.840 0.005 0.000 0.814 54 L CB 0.724 42.786 42.059 0.004 0.000 1.257 54 L HN 0.592 nan 8.230 nan 0.000 0.424 55 N N 4.801 123.504 118.700 0.005 0.000 2.415 55 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 55 N C -1.574 173.938 175.510 0.004 0.000 1.127 55 N CA -1.954 51.099 53.050 0.005 0.000 0.945 55 N CB 1.007 39.497 38.487 0.004 0.000 1.196 55 N HN 0.339 nan 8.380 nan 0.000 0.499 56 P HA -0.091 nan 4.420 nan 0.000 0.231 56 P C 0.440 177.742 177.300 0.003 0.000 1.158 56 P CA 0.783 63.885 63.100 0.004 0.000 0.763 56 P CB 0.652 32.355 31.700 0.005 0.000 0.805 57 E N 0.398 120.599 120.200 0.003 0.000 2.400 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 57 E C 0.744 177.345 176.600 0.002 0.000 1.012 57 E CA 0.051 56.452 56.400 0.002 0.000 0.875 57 E CB -0.253 29.449 29.700 0.002 0.000 0.859 57 E HN 0.244 nan 8.360 nan 0.000 0.498 58 S N -0.267 115.434 115.700 0.002 0.000 2.584 58 S HA 0.212 4.682 4.470 -0.000 0.000 0.273 58 S C 1.086 175.687 174.600 0.002 0.000 1.311 58 S CA -0.653 57.548 58.200 0.002 0.000 1.034 58 S CB 1.777 64.978 63.200 0.002 0.000 0.939 58 S HN -0.108 nan 8.310 nan 0.000 0.513 59 K N 2.740 123.141 120.400 0.002 0.000 2.063 59 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 59 K C 2.208 178.809 176.600 0.002 0.000 1.048 59 K CA 1.948 58.236 56.287 0.001 0.000 0.928 59 K CB -1.223 31.278 32.500 0.001 0.000 0.713 59 K HN 0.828 nan 8.250 nan 0.000 0.442 60 A N 0.756 123.577 122.820 0.002 0.000 1.908 60 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 60 A C 2.000 179.585 177.584 0.002 0.000 1.181 60 A CA 1.823 53.861 52.037 0.002 0.000 0.627 60 A CB -0.619 18.382 19.000 0.002 0.000 0.818 60 A HN 0.307 nan 8.150 nan 0.000 0.445 61 I N -0.288 120.283 120.570 0.002 0.000 2.353 61 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 61 I C 2.126 178.245 176.117 0.002 0.000 1.119 61 I CA 1.309 62.611 61.300 0.003 0.000 1.417 61 I CB -1.332 36.669 38.000 0.003 0.000 1.078 61 I HN 0.339 nan 8.210 nan 0.000 0.421 62 K N 0.751 121.152 120.400 0.002 0.000 2.147 62 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 62 K C 1.818 178.419 176.600 0.002 0.000 1.049 62 K CA 1.135 57.423 56.287 0.002 0.000 0.936 62 K CB -0.081 32.420 32.500 0.002 0.000 0.722 62 K HN 0.305 nan 8.250 nan 0.000 0.446 63 N N 1.098 119.799 118.700 0.002 0.000 2.171 63 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 63 N C 1.737 177.248 175.510 0.002 0.000 1.021 63 N CA 0.691 53.742 53.050 0.002 0.000 0.854 63 N CB -0.246 38.242 38.487 0.001 0.000 0.994 63 N HN 0.063 nan 8.380 nan 0.000 0.426 64 L N 0.711 121.935 121.223 0.002 0.000 2.046 64 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 64 L C 1.725 178.597 176.870 0.002 0.000 1.077 64 L CA 1.361 56.202 54.840 0.002 0.000 0.747 64 L CB -0.668 41.392 42.059 0.002 0.000 0.896 64 L HN -0.002 nan 8.230 nan 0.000 0.432 65 L N -0.261 120.963 121.223 0.002 0.000 2.131 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 65 L C 2.512 179.383 176.870 0.002 0.000 1.092 65 L CA 1.640 56.482 54.840 0.002 0.000 0.759 65 L CB -1.029 41.032 42.059 0.003 0.000 0.903 65 L HN 0.330 nan 8.230 nan 0.000 0.435 66 K N -1.098 119.303 120.400 0.002 0.000 2.062 66 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 66 K C 2.104 178.705 176.600 0.001 0.000 1.051 66 K CA 1.171 57.458 56.287 0.002 0.000 0.941 66 K CB -0.206 32.295 32.500 0.001 0.000 0.719 66 K HN 0.285 nan 8.250 nan 0.000 0.440 67 A N 1.111 123.932 122.820 0.001 0.000 1.933 67 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 67 A C 2.336 179.921 177.584 0.002 0.000 1.175 67 A CA 1.266 53.304 52.037 0.001 0.000 0.628 67 A CB -0.547 18.454 19.000 0.001 0.000 0.814 67 A HN 0.059 nan 8.150 nan 0.000 0.444 68 V N -0.762 119.153 119.914 0.002 0.000 2.358 68 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 68 V C 2.748 178.843 176.094 0.002 0.000 1.047 68 V CA 2.226 64.527 62.300 0.002 0.000 1.035 68 V CB -0.642 31.182 31.823 0.002 0.000 0.658 68 V HN 0.615 nan 8.190 nan 0.000 0.452 69 S N -0.558 115.143 115.700 0.002 0.000 2.419 69 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 69 S C 2.156 176.757 174.600 0.002 0.000 1.016 69 S CA 1.967 60.168 58.200 0.002 0.000 0.974 69 S CB -0.208 62.993 63.200 0.002 0.000 0.786 69 S HN 0.700 nan 8.310 nan 0.000 0.492 70 K N 1.049 121.450 120.400 0.001 0.000 2.029 70 K HA 0.210 4.529 4.320 -0.000 0.000 0.205 70 K C 1.405 178.006 176.600 0.001 0.000 1.042 70 K CA 1.107 57.395 56.287 0.001 0.000 0.949 70 K CB -0.943 31.558 32.500 0.001 0.000 0.740 70 K HN 0.337 nan 8.250 nan 0.000 0.442 71 E N 0.234 120.435 120.200 0.001 0.000 2.975 71 E HA 0.102 4.452 4.350 -0.000 0.000 0.301 71 E C 0.351 176.952 176.600 0.001 0.000 1.554 71 E CA 0.170 56.570 56.400 0.001 0.000 1.716 71 E CB -0.350 29.351 29.700 0.001 0.000 1.365 71 E HN 0.573 nan 8.360 nan 0.000 0.469 72 M N -1.009 118.592 119.600 0.001 0.000 2.109 72 M HA 0.089 4.569 4.480 -0.000 0.000 0.372 72 M C -0.618 175.683 176.300 0.001 0.000 0.840 72 M CA 0.184 55.485 55.300 0.001 0.000 1.128 72 M CB 0.903 33.504 32.600 0.002 0.000 2.136 72 M HN -0.153 nan 8.290 nan 0.000 0.723 73 S N 0.987 116.688 115.700 0.001 0.000 2.500 73 S HA 0.537 5.007 4.470 -0.000 0.000 0.301 73 S C 0.788 175.389 174.600 0.001 0.000 1.092 73 S CA 0.047 58.248 58.200 0.001 0.000 1.030 73 S CB 1.958 65.159 63.200 0.001 0.000 1.031 73 S HN 0.333 nan 8.310 nan 0.000 0.483 74 K N 1.488 121.889 120.400 0.001 0.000 2.032 74 K HA 0.100 4.419 4.320 -0.000 0.000 0.218 74 K C 1.122 177.723 176.600 0.001 0.000 1.054 74 K CA 2.358 58.645 56.287 0.001 0.000 0.941 74 K CB -1.175 31.325 32.500 0.001 0.000 0.720 74 K HN 1.223 nan 8.250 nan 0.000 0.449 75 R N 0.000 120.500 120.500 0.001 0.000 2.786 75 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 75 R CA 0.000 nan 56.100 nan 0.000 0.921 75 R CB 0.000 nan 30.300 nan 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535