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 3l5n_1_M DATA FIRST_RESID 2 DATA SEQUENCE TSLPTSNEYQ NEKLANELKS LLDELNVNEL ATGSLNTYYK RTIKISGQKA DATA SEQUENCE MYALKSKDFK KMSEAKYQLQ KIYNEIDEAL KSKY 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 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.877 68.868 0.015 0.000 0.612 3 S N 2.697 118.406 115.700 0.014 0.000 3.036 3 S HA 0.762 5.232 4.470 0.000 0.000 0.194 3 S C -0.115 174.495 174.600 0.016 0.000 0.797 3 S CA -0.314 57.893 58.200 0.012 0.000 0.822 3 S CB -0.016 63.188 63.200 0.007 0.000 0.810 3 S HN 0.804 nan 8.310 nan 0.000 0.629 4 L N 1.795 123.029 121.223 0.017 0.000 2.591 4 L HA 0.559 4.899 4.340 0.000 0.000 0.257 4 L C -2.780 174.109 176.870 0.032 0.000 0.935 4 L CA -1.550 53.303 54.840 0.022 0.000 0.873 4 L CB 1.616 43.673 42.059 -0.002 0.000 1.397 4 L HN 0.205 nan 8.230 nan 0.000 0.414 5 P HA 0.237 nan 4.420 nan 0.000 0.272 5 P C -0.146 177.186 177.300 0.053 0.000 1.243 5 P CA -0.387 62.766 63.100 0.089 0.000 0.803 5 P CB 0.380 32.203 31.700 0.204 0.000 0.974 6 T N -3.733 110.857 114.554 0.059 0.000 2.886 6 T HA 0.258 4.608 4.350 0.000 0.000 0.259 6 T C 1.369 176.095 174.700 0.043 0.000 1.125 6 T CA 0.451 62.572 62.100 0.035 0.000 0.988 6 T CB -0.425 68.458 68.868 0.025 0.000 2.203 6 T HN 0.348 nan 8.240 nan 0.000 0.552 7 S N 0.960 116.677 115.700 0.027 0.000 2.327 7 S HA 0.054 4.524 4.470 0.000 0.000 0.213 7 S C 1.553 176.173 174.600 0.033 0.000 1.032 7 S CA 0.385 58.597 58.200 0.020 0.000 0.960 7 S CB -1.018 62.180 63.200 -0.003 0.000 0.900 7 S HN 0.608 nan 8.310 nan 0.000 0.469 8 N N 1.588 120.301 118.700 0.022 0.000 2.416 8 N HA 0.207 4.947 4.740 0.000 0.000 0.215 8 N C 0.385 175.934 175.510 0.066 0.000 1.208 8 N CA 0.283 53.349 53.050 0.027 0.000 0.834 8 N CB 0.385 38.876 38.487 0.005 0.000 1.072 8 N HN 0.522 nan 8.380 nan 0.000 0.472 9 E N -1.543 118.712 120.200 0.093 0.000 2.601 9 E HA 0.107 4.457 4.350 0.000 0.000 0.219 9 E C 0.183 176.880 176.600 0.161 0.000 0.964 9 E CA -0.009 56.452 56.400 0.102 0.000 1.050 9 E CB 0.163 29.916 29.700 0.087 0.000 1.068 9 E HN 0.290 nan 8.360 nan 0.000 0.496 10 Y N -0.836 119.490 120.300 0.043 0.000 2.435 10 Y HA 0.264 4.814 4.550 0.000 0.000 0.270 10 Y C 1.285 177.231 175.900 0.077 0.000 1.093 10 Y CA 0.283 58.411 58.100 0.047 0.000 1.226 10 Y CB 0.860 39.340 38.460 0.033 0.000 1.289 10 Y HN -0.060 nan 8.280 nan 0.000 0.529 11 Q N -0.391 119.540 119.800 0.218 0.000 2.373 11 Q HA 0.056 4.396 4.340 0.000 0.000 0.210 11 Q C 1.669 177.854 176.000 0.310 0.000 0.913 11 Q CA 0.586 56.550 55.803 0.269 0.000 0.911 11 Q CB 0.156 29.103 28.738 0.349 0.000 1.040 11 Q HN 0.179 nan 8.270 nan 0.000 0.521 12 N N 0.488 119.349 118.700 0.268 0.000 2.463 12 N HA -0.128 4.612 4.740 0.000 0.000 0.181 12 N C 1.143 176.680 175.510 0.046 0.000 1.078 12 N CA 0.669 53.856 53.050 0.229 0.000 0.902 12 N CB 0.445 39.070 38.487 0.230 0.000 0.970 12 N HN 0.371 nan 8.380 nan 0.000 0.451 13 E N 0.062 120.257 120.200 -0.008 0.000 2.251 13 E HA -0.002 4.348 4.350 0.000 0.000 0.194 13 E C 1.575 178.102 176.600 -0.122 0.000 0.964 13 E CA 0.181 56.537 56.400 -0.074 0.000 0.868 13 E CB 0.168 29.809 29.700 -0.098 0.000 0.828 13 E HN 0.081 nan 8.360 nan 0.000 0.481 14 K N 0.545 120.853 120.400 -0.153 0.000 2.459 14 K HA -0.023 4.297 4.320 0.000 0.000 0.193 14 K C 1.657 178.190 176.600 -0.112 0.000 1.030 14 K CA 0.089 56.286 56.287 -0.150 0.000 1.026 14 K CB 0.248 32.641 32.500 -0.179 0.000 0.809 14 K HN 0.143 nan 8.250 nan 0.000 0.504 15 L N 0.012 121.167 121.223 -0.113 0.000 2.567 15 L HA 0.226 4.566 4.340 0.000 0.000 0.225 15 L C 1.366 178.145 176.870 -0.152 0.000 1.119 15 L CA 0.761 55.497 54.840 -0.174 0.000 0.871 15 L CB 0.350 42.216 42.059 -0.321 0.000 1.036 15 L HN 0.094 nan 8.230 nan 0.000 0.459 16 A N -1.552 121.201 122.820 -0.111 0.000 2.390 16 A HA 0.201 4.521 4.320 0.000 0.000 0.232 16 A C 1.619 179.156 177.584 -0.079 0.000 1.233 16 A CA 0.056 52.040 52.037 -0.089 0.000 0.907 16 A CB -0.241 18.718 19.000 -0.069 0.000 0.967 16 A HN 0.389 nan 8.150 nan 0.000 0.512 17 N N 0.552 119.200 118.700 -0.087 0.000 2.336 17 N HA -0.024 4.716 4.740 0.000 0.000 0.177 17 N C 1.043 176.509 175.510 -0.073 0.000 1.018 17 N CA 1.092 54.096 53.050 -0.076 0.000 0.878 17 N CB -0.037 38.400 38.487 -0.084 0.000 0.997 17 N HN 0.626 nan 8.380 nan 0.000 0.433 18 E N -0.202 119.942 120.200 -0.092 0.000 2.479 18 E HA 0.058 4.408 4.350 0.000 0.000 0.193 18 E C 0.675 177.206 176.600 -0.114 0.000 1.049 18 E CA 0.041 56.381 56.400 -0.101 0.000 0.870 18 E CB 0.393 30.018 29.700 -0.125 0.000 0.944 18 E HN 0.075 nan 8.360 nan 0.000 0.492 19 L N -0.070 121.091 121.223 -0.103 0.000 2.766 19 L HA 0.258 4.598 4.340 0.000 0.000 0.242 19 L C 1.197 178.036 176.870 -0.051 0.000 1.136 19 L CA 0.617 55.404 54.840 -0.089 0.000 0.933 19 L CB 0.705 42.703 42.059 -0.101 0.000 1.241 19 L HN -0.228 nan 8.230 nan 0.000 0.522 20 K N -1.945 118.428 120.400 -0.046 0.000 2.402 20 K HA 0.321 4.641 4.320 0.000 0.000 0.203 20 K C 1.577 178.165 176.600 -0.021 0.000 1.077 20 K CA 0.621 56.890 56.287 -0.029 0.000 1.051 20 K CB 0.378 32.858 32.500 -0.034 0.000 0.907 20 K HN 0.111 nan 8.250 nan 0.000 0.554 21 S N 0.156 115.841 115.700 -0.024 0.000 2.470 21 S HA 0.157 4.627 4.470 0.000 0.000 0.225 21 S C 1.046 175.652 174.600 0.010 0.000 1.006 21 S CA 0.509 58.700 58.200 -0.014 0.000 0.934 21 S CB 0.095 63.282 63.200 -0.022 0.000 0.778 21 S HN 0.237 nan 8.310 nan 0.000 0.517 22 L N 0.252 121.497 121.223 0.036 0.000 2.693 22 L HA 0.348 4.688 4.340 0.000 0.000 0.235 22 L C 1.337 178.286 176.870 0.133 0.000 1.127 22 L CA 0.210 55.131 54.840 0.134 0.000 0.914 22 L CB 0.082 42.251 42.059 0.184 0.000 1.193 22 L HN 0.207 nan 8.230 nan 0.000 0.502 23 L N -0.528 120.727 121.223 0.054 0.000 2.585 23 L HA 0.072 4.412 4.340 0.000 0.000 0.226 23 L C 1.171 178.050 176.870 0.015 0.000 1.113 23 L CA 0.451 55.314 54.840 0.039 0.000 0.876 23 L CB 0.225 42.293 42.059 0.016 0.000 1.072 23 L HN 0.205 nan 8.230 nan 0.000 0.468 24 D N 0.499 120.900 120.400 0.002 0.000 2.213 24 D HA -0.118 4.522 4.640 0.000 0.000 0.205 24 D C 1.377 177.660 176.300 -0.029 0.000 0.961 24 D CA 0.855 54.847 54.000 -0.014 0.000 0.853 24 D CB 0.396 41.185 40.800 -0.018 0.000 0.967 24 D HN 0.455 nan 8.370 nan 0.000 0.496 25 E N 0.057 120.230 120.200 -0.045 0.000 2.496 25 E HA 0.080 4.430 4.350 0.000 0.000 0.200 25 E C 1.115 177.635 176.600 -0.135 0.000 1.016 25 E CA -0.126 56.216 56.400 -0.097 0.000 0.962 25 E CB 0.068 29.686 29.700 -0.136 0.000 1.071 25 E HN 0.074 nan 8.360 nan 0.000 0.457 26 L N 0.881 122.077 121.223 -0.046 0.000 2.610 26 L HA 0.155 4.495 4.340 0.000 0.000 0.232 26 L C 1.072 177.930 176.870 -0.021 0.000 1.149 26 L CA 0.947 55.787 54.840 -0.000 0.000 0.872 26 L CB -0.160 41.950 42.059 0.086 0.000 0.992 26 L HN 0.093 nan 8.230 nan 0.000 0.447 27 N N -2.129 116.546 118.700 -0.042 0.000 2.205 27 N HA 0.056 4.796 4.740 0.000 0.000 0.201 27 N C 0.973 176.448 175.510 -0.058 0.000 1.128 27 N CA 0.561 53.590 53.050 -0.036 0.000 0.867 27 N CB 0.457 38.929 38.487 -0.025 0.000 0.996 27 N HN 0.182 nan 8.380 nan 0.000 0.503 28 V N -0.473 119.383 119.914 -0.096 0.000 3.455 28 V HA 0.234 4.354 4.120 0.000 0.000 0.250 28 V C 1.400 177.405 176.094 -0.148 0.000 1.230 28 V CA 0.408 62.641 62.300 -0.113 0.000 1.105 28 V CB 0.136 31.886 31.823 -0.122 0.000 0.850 28 V HN 0.261 nan 8.190 nan 0.000 0.461 29 N N 0.053 118.625 118.700 -0.213 0.000 2.282 29 N HA 0.022 4.762 4.740 0.000 0.000 0.185 29 N C 1.557 177.013 175.510 -0.091 0.000 1.099 29 N CA 0.329 53.240 53.050 -0.232 0.000 0.878 29 N CB 0.810 38.961 38.487 -0.560 0.000 0.993 29 N HN 0.545 nan 8.380 nan 0.000 0.481 30 E N 0.102 120.272 120.200 -0.050 0.000 2.478 30 E HA -0.007 4.343 4.350 0.000 0.000 0.194 30 E C 1.248 177.845 176.600 -0.006 0.000 1.045 30 E CA 0.171 56.572 56.400 0.002 0.000 0.868 30 E CB 0.339 30.048 29.700 0.015 0.000 0.885 30 E HN 0.052 nan 8.360 nan 0.000 0.505 31 L N -0.573 120.635 121.223 -0.025 0.000 2.556 31 L HA 0.351 4.691 4.340 0.000 0.000 0.226 31 L C 1.553 178.411 176.870 -0.020 0.000 1.089 31 L CA 0.741 55.570 54.840 -0.019 0.000 0.864 31 L CB 0.490 42.534 42.059 -0.025 0.000 1.067 31 L HN 0.037 nan 8.230 nan 0.000 0.477 32 A N -1.349 121.450 122.820 -0.034 0.000 2.337 32 A HA 0.141 4.461 4.320 0.000 0.000 0.227 32 A C 1.448 179.015 177.584 -0.028 0.000 1.259 32 A CA 0.719 52.734 52.037 -0.037 0.000 0.870 32 A CB -1.054 17.910 19.000 -0.060 0.000 0.927 32 A HN 0.451 nan 8.150 nan 0.000 0.497 33 T N -4.786 109.767 114.554 -0.001 0.000 3.223 33 T HA 0.315 4.665 4.350 0.000 0.000 0.259 33 T C 1.230 175.959 174.700 0.047 0.000 1.015 33 T CA 0.624 62.747 62.100 0.037 0.000 0.908 33 T CB 0.415 69.328 68.868 0.075 0.000 1.054 33 T HN 0.202 nan 8.240 nan 0.000 0.567 34 G N 1.340 110.156 108.800 0.025 0.000 2.744 34 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 34 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 34 G C 1.506 176.424 174.900 0.031 0.000 1.146 34 G CA 0.524 45.640 45.100 0.027 0.000 0.787 34 G HN 0.653 nan 8.290 nan 0.000 0.534 35 S N -0.590 115.124 115.700 0.024 0.000 2.540 35 S HA 0.441 4.911 4.470 0.000 0.000 0.218 35 S C 0.781 175.405 174.600 0.039 0.000 0.977 35 S CA -0.513 57.701 58.200 0.024 0.000 0.918 35 S CB -0.027 63.176 63.200 0.006 0.000 0.806 35 S HN 0.135 nan 8.310 nan 0.000 0.496 36 L N 0.268 121.530 121.223 0.065 0.000 2.293 36 L HA 0.575 4.915 4.340 0.000 0.000 0.264 36 L C 0.509 177.512 176.870 0.222 0.000 1.029 36 L CA -1.321 53.604 54.840 0.142 0.000 0.897 36 L CB 0.323 42.434 42.059 0.088 0.000 1.497 36 L HN 0.066 nan 8.230 nan 0.000 0.495 37 N N -0.630 118.288 118.700 0.362 0.000 2.328 37 N HA 0.022 4.762 4.740 0.000 0.000 0.277 37 N C 0.724 176.322 175.510 0.146 0.000 1.286 37 N CA 0.481 53.663 53.050 0.220 0.000 0.949 37 N CB 0.547 39.155 38.487 0.202 0.000 1.136 37 N HN 0.692 nan 8.380 nan 0.000 0.550 38 T N -2.295 112.315 114.554 0.093 0.000 3.252 38 T HA -0.018 4.332 4.350 0.000 0.000 0.250 38 T C 1.140 175.874 174.700 0.056 0.000 1.123 38 T CA 0.430 62.566 62.100 0.060 0.000 1.006 38 T CB -0.538 68.357 68.868 0.044 0.000 0.992 38 T HN 0.519 nan 8.240 nan 0.000 0.547 39 Y N 1.290 121.507 120.300 -0.139 0.000 2.314 39 Y HA 0.255 4.806 4.550 0.000 0.000 0.294 39 Y C 1.096 176.811 175.900 -0.307 0.000 1.139 39 Y CA -0.218 57.700 58.100 -0.304 0.000 1.162 39 Y CB -0.176 37.961 38.460 -0.539 0.000 1.121 39 Y HN 0.226 nan 8.280 nan 0.000 0.529 40 Y N 0.963 121.138 120.300 -0.209 0.000 2.519 40 Y HA 0.120 4.670 4.550 -0.000 0.000 0.311 40 Y C 1.887 177.699 175.900 -0.148 0.000 1.207 40 Y CA 0.670 58.601 58.100 -0.282 0.000 1.289 40 Y CB -0.247 38.143 38.460 -0.116 0.000 1.059 40 Y HN 0.141 nan 8.280 nan 0.000 0.507 41 K N -0.028 120.355 120.400 -0.028 0.000 2.440 41 K HA 0.152 4.472 4.320 0.000 0.000 0.207 41 K C 1.902 178.485 176.600 -0.029 0.000 1.112 41 K CA -0.001 56.285 56.287 -0.001 0.000 1.036 41 K CB 0.475 32.991 32.500 0.027 0.000 0.935 41 K HN 0.152 nan 8.250 nan 0.000 0.564 42 R N -0.800 119.658 120.500 -0.070 0.000 2.279 42 R HA 0.121 4.461 4.340 0.000 0.000 0.195 42 R C 0.438 176.688 176.300 -0.083 0.000 0.905 42 R CA 0.942 57.010 56.100 -0.054 0.000 1.044 42 R CB 0.532 30.818 30.300 -0.024 0.000 1.056 42 R HN -0.035 nan 8.270 nan 0.000 0.535 43 T N 0.062 114.510 114.554 -0.177 0.000 3.060 43 T HA 0.214 4.564 4.350 0.000 0.000 0.249 43 T C 1.148 175.783 174.700 -0.108 0.000 1.079 43 T CA 0.235 62.223 62.100 -0.186 0.000 1.013 43 T CB 0.424 69.041 68.868 -0.418 0.000 0.975 43 T HN 0.182 nan 8.240 nan 0.000 0.518 44 I N -0.139 120.396 120.570 -0.059 0.000 4.240 44 I HA 0.295 4.465 4.170 0.000 0.000 0.331 44 I C 1.305 177.435 176.117 0.021 0.000 1.381 44 I CA 0.122 61.429 61.300 0.011 0.000 1.136 44 I CB 0.328 38.376 38.000 0.079 0.000 1.137 44 I HN -0.012 nan 8.210 nan 0.000 0.411 45 K N 0.080 120.479 120.400 -0.002 0.000 2.335 45 K HA 0.284 4.604 4.320 0.000 0.000 0.195 45 K C 1.639 178.238 176.600 -0.001 0.000 1.058 45 K CA 0.633 56.922 56.287 0.004 0.000 0.988 45 K CB 0.778 33.278 32.500 0.001 0.000 0.880 45 K HN 0.246 nan 8.250 nan 0.000 0.513 46 I N 0.058 120.621 120.570 -0.012 0.000 2.867 46 I HA -0.075 4.095 4.170 0.000 0.000 0.265 46 I C 1.979 178.088 176.117 -0.013 0.000 1.162 46 I CA 0.612 61.904 61.300 -0.013 0.000 1.471 46 I CB 0.225 38.215 38.000 -0.017 0.000 1.123 46 I HN -0.044 nan 8.210 nan 0.000 0.440 47 S N 0.667 116.355 115.700 -0.019 0.000 2.701 47 S HA 0.104 4.574 4.470 0.000 0.000 0.220 47 S C 1.566 176.157 174.600 -0.015 0.000 0.954 47 S CA 0.642 58.827 58.200 -0.025 0.000 0.936 47 S CB -0.368 62.803 63.200 -0.048 0.000 0.777 47 S HN 0.508 nan 8.310 nan 0.000 0.518 48 G N -0.020 108.783 108.800 0.005 0.000 2.762 48 G HA2 0.085 4.045 3.960 0.000 0.000 0.209 48 G HA3 0.085 4.045 3.960 0.000 0.000 0.209 48 G C 1.205 176.120 174.900 0.026 0.000 1.134 48 G CA -0.113 45.001 45.100 0.023 0.000 0.781 48 G HN 0.509 nan 8.290 nan 0.000 0.528 49 Q N -0.257 119.555 119.800 0.019 0.000 2.403 49 Q HA 0.162 4.502 4.340 0.000 0.000 0.203 49 Q C 1.810 177.835 176.000 0.042 0.000 0.932 49 Q CA 0.289 56.109 55.803 0.028 0.000 0.945 49 Q CB 0.353 29.095 28.738 0.007 0.000 1.045 49 Q HN 0.395 nan 8.270 nan 0.000 0.511 50 K N -0.153 120.266 120.400 0.032 0.000 2.352 50 K HA 0.156 4.476 4.320 0.000 0.000 0.194 50 K C 1.243 177.876 176.600 0.054 0.000 1.038 50 K CA 0.351 56.666 56.287 0.046 0.000 1.023 50 K CB 0.455 32.966 32.500 0.019 0.000 0.840 50 K HN 0.026 nan 8.250 nan 0.000 0.519 51 A N 0.151 122.992 122.820 0.035 0.000 2.348 51 A HA 0.209 4.529 4.320 0.000 0.000 0.224 51 A C 1.318 178.918 177.584 0.026 0.000 1.227 51 A CA -0.042 52.006 52.037 0.017 0.000 0.885 51 A CB -0.009 18.990 19.000 -0.003 0.000 0.933 51 A HN 0.206 nan 8.150 nan 0.000 0.506 52 M N -3.243 116.390 119.600 0.055 0.000 2.669 52 M HA 0.200 4.680 4.480 0.000 0.000 0.248 52 M C 1.742 178.084 176.300 0.069 0.000 1.382 52 M CA 0.558 55.888 55.300 0.049 0.000 1.158 52 M CB 0.013 32.645 32.600 0.053 0.000 1.371 52 M HN 0.446 nan 8.290 nan 0.000 0.540 53 Y N 1.231 121.527 120.300 -0.007 0.000 2.475 53 Y HA 0.229 4.780 4.550 0.000 0.000 0.289 53 Y C 2.081 177.977 175.900 -0.006 0.000 1.121 53 Y CA 1.104 59.201 58.100 -0.005 0.000 1.257 53 Y CB 0.165 38.623 38.460 -0.003 0.000 1.026 53 Y HN 0.136 nan 8.280 nan 0.000 0.555 54 A N -0.385 122.492 122.820 0.095 0.000 2.044 54 A HA 0.028 4.348 4.320 0.000 0.000 0.213 54 A C 1.808 179.360 177.584 -0.053 0.000 1.169 54 A CA 0.804 52.860 52.037 0.031 0.000 0.724 54 A CB -0.665 18.387 19.000 0.087 0.000 0.840 54 A HN 0.487 nan 8.150 nan 0.000 0.463 55 L N 0.241 121.434 121.223 -0.050 0.000 2.395 55 L HA 0.055 4.395 4.340 0.000 0.000 0.218 55 L C 1.831 178.650 176.870 -0.085 0.000 1.130 55 L CA 2.210 57.013 54.840 -0.062 0.000 0.826 55 L CB -0.250 41.782 42.059 -0.044 0.000 0.941 55 L HN 0.442 nan 8.230 nan 0.000 0.451 56 K N -1.803 118.519 120.400 -0.129 0.000 2.367 56 K HA 0.177 4.497 4.320 0.000 0.000 0.194 56 K C 1.159 177.628 176.600 -0.218 0.000 1.027 56 K CA 0.809 57.002 56.287 -0.156 0.000 1.075 56 K CB -0.147 32.257 32.500 -0.159 0.000 0.845 56 K HN 0.274 nan 8.250 nan 0.000 0.529 57 S N 0.392 115.937 115.700 -0.258 0.000 2.540 57 S HA 0.204 4.674 4.470 0.000 0.000 0.218 57 S C 0.155 174.694 174.600 -0.101 0.000 0.977 57 S CA -0.676 57.388 58.200 -0.227 0.000 0.918 57 S CB -0.015 62.996 63.200 -0.315 0.000 0.806 57 S HN 0.152 nan 8.310 nan 0.000 0.496 58 K N 1.732 122.085 120.400 -0.078 0.000 3.010 58 K HA -0.201 4.119 4.320 0.000 0.000 0.255 58 K C -0.502 176.102 176.600 0.006 0.000 0.929 58 K CA 0.988 57.255 56.287 -0.033 0.000 0.687 58 K CB -1.741 30.745 32.500 -0.024 0.000 1.304 58 K HN 0.716 nan 8.250 nan 0.000 0.479 59 D N -0.835 119.570 120.400 0.009 0.000 2.210 59 D HA 0.163 4.803 4.640 0.000 0.000 0.249 59 D C 0.774 177.130 176.300 0.092 0.000 1.062 59 D CA -0.556 53.482 54.000 0.064 0.000 0.891 59 D CB 0.451 41.286 40.800 0.058 0.000 1.186 59 D HN 0.069 nan 8.370 nan 0.000 0.432 60 F N 2.704 122.662 119.950 0.014 0.000 2.502 60 F HA 0.068 4.595 4.527 0.000 0.000 0.298 60 F C 2.005 177.826 175.800 0.035 0.000 1.111 60 F CA 0.922 58.935 58.000 0.022 0.000 1.445 60 F CB 0.315 39.329 39.000 0.023 0.000 1.081 60 F HN 0.360 nan 8.300 nan 0.000 0.558 61 K N 0.120 120.625 120.400 0.175 0.000 2.168 61 K HA -0.014 4.306 4.320 0.000 0.000 0.201 61 K C 1.845 178.475 176.600 0.050 0.000 1.049 61 K CA 0.598 56.961 56.287 0.126 0.000 0.974 61 K CB 0.081 32.663 32.500 0.138 0.000 0.792 61 K HN 0.097 nan 8.250 nan 0.000 0.463 62 K N 0.055 120.485 120.400 0.050 0.000 2.432 62 K HA 0.051 4.371 4.320 0.000 0.000 0.196 62 K C 1.735 178.339 176.600 0.008 0.000 1.038 62 K CA 0.673 56.989 56.287 0.050 0.000 0.986 62 K CB 0.190 32.747 32.500 0.095 0.000 0.782 62 K HN 0.195 nan 8.250 nan 0.000 0.485 63 M N -0.869 118.701 119.600 -0.051 0.000 2.486 63 M HA -0.012 4.468 4.480 0.000 0.000 0.264 63 M C 1.758 177.979 176.300 -0.131 0.000 1.125 63 M CA 0.748 55.984 55.300 -0.106 0.000 1.144 63 M CB 0.477 32.982 32.600 -0.158 0.000 1.353 63 M HN -0.099 nan 8.290 nan 0.000 0.466 64 S N 0.030 115.656 115.700 -0.124 0.000 2.597 64 S HA 0.017 4.487 4.470 0.000 0.000 0.224 64 S C 0.934 175.636 174.600 0.171 0.000 0.955 64 S CA 0.242 58.453 58.200 0.018 0.000 0.933 64 S CB -0.015 63.159 63.200 -0.044 0.000 0.788 64 S HN 0.329 nan 8.310 nan 0.000 0.488 65 E N 0.147 120.396 120.200 0.082 0.000 2.630 65 E HA 0.497 4.847 4.350 0.000 0.000 0.218 65 E C 0.606 177.243 176.600 0.062 0.000 0.977 65 E CA 0.477 56.927 56.400 0.084 0.000 1.038 65 E CB 0.582 30.313 29.700 0.050 0.000 1.051 65 E HN 0.331 nan 8.360 nan 0.000 0.487 66 A N 0.062 122.902 122.820 0.034 0.000 2.701 66 A HA 0.211 4.531 4.320 0.000 0.000 0.241 66 A C 1.382 178.925 177.584 -0.068 0.000 1.231 66 A CA -0.076 51.956 52.037 -0.008 0.000 1.003 66 A CB 0.032 19.030 19.000 -0.002 0.000 1.281 66 A HN 0.051 nan 8.150 nan 0.000 0.600 67 K N -1.045 119.288 120.400 -0.112 0.000 2.352 67 K HA 0.128 4.448 4.320 0.000 0.000 0.194 67 K C 0.623 177.006 176.600 -0.361 0.000 1.038 67 K CA 0.767 56.896 56.287 -0.264 0.000 1.023 67 K CB 0.080 32.355 32.500 -0.375 0.000 0.840 67 K HN 0.488 nan 8.250 nan 0.000 0.519 68 Y N -0.030 120.214 120.300 -0.092 0.000 2.522 68 Y HA 0.147 4.697 4.550 0.000 0.000 0.277 68 Y C 2.282 178.119 175.900 -0.106 0.000 1.104 68 Y CA -0.099 57.949 58.100 -0.087 0.000 1.260 68 Y CB 0.257 38.683 38.460 -0.056 0.000 1.151 68 Y HN -0.056 nan 8.280 nan 0.000 0.539 69 Q N -0.031 119.800 119.800 0.052 0.000 2.226 69 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 69 Q C 1.477 177.401 176.000 -0.127 0.000 0.975 69 Q CA 1.125 56.916 55.803 -0.020 0.000 0.866 69 Q CB -0.036 28.696 28.738 -0.010 0.000 0.915 69 Q HN 0.385 nan 8.270 nan 0.000 0.440 70 L N -0.213 120.885 121.223 -0.208 0.000 2.667 70 L HA 0.086 4.426 4.340 0.000 0.000 0.232 70 L C 1.061 177.482 176.870 -0.749 0.000 1.138 70 L CA 0.611 55.183 54.840 -0.445 0.000 0.921 70 L CB 0.477 42.359 42.059 -0.295 0.000 1.180 70 L HN -0.024 nan 8.230 nan 0.000 0.487 71 Q N -1.001 118.561 119.800 -0.397 0.000 2.139 71 Q HA 0.097 4.437 4.340 0.000 0.000 0.219 71 Q C 1.481 177.407 176.000 -0.122 0.000 0.805 71 Q CA 0.198 55.830 55.803 -0.286 0.000 1.024 71 Q CB 0.291 28.922 28.738 -0.178 0.000 1.163 71 Q HN 0.346 nan 8.270 nan 0.000 0.485 72 K N -0.528 119.803 120.400 -0.115 0.000 2.335 72 K HA 0.122 4.442 4.320 0.000 0.000 0.195 72 K C 0.766 177.364 176.600 -0.003 0.000 1.058 72 K CA 0.352 56.630 56.287 -0.015 0.000 0.988 72 K CB 0.400 32.912 32.500 0.020 0.000 0.880 72 K HN 0.271 nan 8.250 nan 0.000 0.513 73 I N 1.531 122.043 120.570 -0.098 0.000 3.861 73 I HA 0.072 4.242 4.170 0.000 0.000 0.329 73 I C -0.012 176.201 176.117 0.160 0.000 1.321 73 I CA 0.008 61.306 61.300 -0.002 0.000 1.126 73 I CB 0.107 38.075 38.000 -0.052 0.000 1.018 73 I HN 0.120 nan 8.210 nan 0.000 0.407 74 Y N -1.095 119.214 120.300 0.015 0.000 2.535 74 Y HA 0.290 4.840 4.550 0.000 0.000 0.264 74 Y C 1.876 177.771 175.900 -0.009 0.000 1.087 74 Y CA -0.221 57.874 58.100 -0.009 0.000 1.285 74 Y CB -0.827 37.622 38.460 -0.017 0.000 1.200 74 Y HN 0.155 nan 8.280 nan 0.000 0.514 75 N N 0.549 119.340 118.700 0.151 0.000 2.446 75 N HA -0.066 4.674 4.740 0.000 0.000 0.179 75 N C 1.257 176.819 175.510 0.086 0.000 1.054 75 N CA 0.727 53.832 53.050 0.093 0.000 0.905 75 N CB -0.039 38.492 38.487 0.074 0.000 0.973 75 N HN 0.489 nan 8.380 nan 0.000 0.448 76 E N 0.055 120.327 120.200 0.122 0.000 2.318 76 E HA 0.164 4.514 4.350 0.000 0.000 0.193 76 E C 1.269 177.863 176.600 -0.010 0.000 0.998 76 E CA 0.323 56.826 56.400 0.173 0.000 0.859 76 E CB 0.297 30.215 29.700 0.363 0.000 0.812 76 E HN 0.328 nan 8.360 nan 0.000 0.492 77 I N 0.921 121.466 120.570 -0.043 0.000 3.783 77 I HA -0.059 4.111 4.170 0.000 0.000 0.310 77 I C 0.911 176.947 176.117 -0.135 0.000 1.274 77 I CA 0.246 61.428 61.300 -0.197 0.000 1.294 77 I CB 0.286 38.230 38.000 -0.093 0.000 1.051 77 I HN -0.082 nan 8.210 nan 0.000 0.435 78 D N 0.697 121.062 120.400 -0.058 0.000 2.333 78 D HA -0.062 4.578 4.640 0.000 0.000 0.208 78 D C 1.956 178.220 176.300 -0.059 0.000 0.984 78 D CA 0.615 54.583 54.000 -0.053 0.000 0.873 78 D CB 0.199 40.987 40.800 -0.018 0.000 0.935 78 D HN 0.165 nan 8.370 nan 0.000 0.521 79 E N 0.847 121.015 120.200 -0.054 0.000 2.086 79 E HA 0.081 4.431 4.350 0.000 0.000 0.190 79 E C 1.574 178.134 176.600 -0.066 0.000 0.975 79 E CA 0.340 56.716 56.400 -0.040 0.000 0.813 79 E CB -0.022 29.683 29.700 0.009 0.000 0.768 79 E HN 0.126 nan 8.360 nan 0.000 0.457 80 A N 0.354 123.101 122.820 -0.122 0.000 2.327 80 A HA 0.155 4.475 4.320 0.000 0.000 0.228 80 A C 1.295 178.800 177.584 -0.133 0.000 1.275 80 A CA 0.086 52.044 52.037 -0.132 0.000 0.875 80 A CB -0.224 18.624 19.000 -0.254 0.000 0.925 80 A HN 0.114 nan 8.150 nan 0.000 0.493 81 L N -1.557 119.594 121.223 -0.120 0.000 3.168 81 L HA 0.283 4.623 4.340 0.000 0.000 0.277 81 L C 0.811 177.623 176.870 -0.096 0.000 1.245 81 L CA 0.171 54.955 54.840 -0.094 0.000 1.035 81 L CB 0.335 42.339 42.059 -0.092 0.000 1.399 81 L HN 0.243 nan 8.230 nan 0.000 0.580 82 K N -1.106 119.219 120.400 -0.126 0.000 2.517 82 K HA 0.148 4.468 4.320 0.000 0.000 0.210 82 K C 1.364 177.778 176.600 -0.309 0.000 1.166 82 K CA 0.201 56.369 56.287 -0.198 0.000 1.030 82 K CB 1.020 33.431 32.500 -0.149 0.000 0.974 82 K HN 0.127 nan 8.250 nan 0.000 0.585 83 S N 0.132 115.707 115.700 -0.208 0.000 2.524 83 S HA 0.093 4.563 4.470 0.000 0.000 0.215 83 S C 1.434 175.990 174.600 -0.072 0.000 0.986 83 S CA 0.068 58.156 58.200 -0.188 0.000 0.911 83 S CB 0.271 63.431 63.200 -0.067 0.000 0.805 83 S HN 0.014 nan 8.310 nan 0.000 0.501 84 K N 0.388 120.765 120.400 -0.038 0.000 2.374 84 K HA 0.373 4.693 4.320 0.000 0.000 0.202 84 K C -0.808 175.936 176.600 0.240 0.000 1.040 84 K CA -0.756 55.604 56.287 0.122 0.000 1.085 84 K CB -0.378 32.152 32.500 0.051 0.000 0.873 84 K HN 0.301 nan 8.250 nan 0.000 0.539 85 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 85 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 85 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 85 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 85 Y HN 0.000 nan 8.280 nan 0.000 0.758