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 1sl1_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.548 176.600 -0.087 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 3 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 4 I N 1.855 122.337 120.570 -0.147 0.000 2.488 4 I HA 0.382 4.552 4.170 -0.000 0.000 0.299 4 I C 0.396 176.261 176.117 -0.420 0.000 0.984 4 I CA -1.327 59.816 61.300 -0.262 0.000 1.250 4 I CB 1.371 39.189 38.000 -0.304 0.000 1.389 4 I HN 0.294 nan 8.210 nan 0.000 0.488 5 I N 5.195 125.561 120.570 -0.340 0.000 2.352 5 I HA 0.125 4.294 4.170 -0.000 0.000 0.290 5 I C -0.184 175.729 176.117 -0.341 0.000 1.036 5 I CA -0.410 60.719 61.300 -0.285 0.000 1.336 5 I CB 0.186 38.088 38.000 -0.163 0.000 1.407 5 I HN 0.417 nan 8.210 nan 0.000 0.497 6 H N 7.730 126.798 119.070 -0.002 0.000 2.741 6 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 6 H C 0.003 175.351 175.328 0.032 0.000 1.122 6 H CA -0.388 55.680 56.048 0.033 0.000 1.293 6 H CB 0.564 30.354 29.762 0.048 0.000 1.415 6 H HN 0.416 nan 8.280 nan 0.000 0.472 7 L N 2.321 123.611 121.223 0.112 0.000 2.479 7 L HA 0.285 4.625 4.340 -0.000 0.000 0.248 7 L C 1.158 178.100 176.870 0.119 0.000 1.205 7 L CA -0.234 54.662 54.840 0.093 0.000 0.817 7 L CB 0.622 42.736 42.059 0.093 0.000 1.162 7 L HN 0.580 nan 8.230 nan 0.000 0.486 8 T N -4.850 109.775 114.554 0.118 0.000 2.864 8 T HA 0.241 4.591 4.350 -0.000 0.000 0.299 8 T C 0.216 174.994 174.700 0.129 0.000 1.166 8 T CA -0.813 61.347 62.100 0.099 0.000 1.007 8 T CB 1.755 70.666 68.868 0.072 0.000 1.219 8 T HN 0.435 nan 8.240 nan 0.000 0.506 9 D N 0.689 121.142 120.400 0.090 0.000 2.123 9 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 9 D C 1.322 177.688 176.300 0.110 0.000 0.992 9 D CA 1.565 55.615 54.000 0.083 0.000 0.833 9 D CB -0.191 40.630 40.800 0.036 0.000 0.954 9 D HN 0.672 nan 8.370 nan 0.000 0.455 10 D N -0.613 119.837 120.400 0.082 0.000 2.178 10 D HA -0.098 4.541 4.640 -0.000 0.000 0.202 10 D C 2.009 178.359 176.300 0.083 0.000 0.974 10 D CA 1.275 55.319 54.000 0.072 0.000 0.841 10 D CB -0.022 40.806 40.800 0.048 0.000 0.953 10 D HN 0.172 nan 8.370 nan 0.000 0.478 11 S N -1.167 114.588 115.700 0.092 0.000 2.524 11 S HA 0.006 4.476 4.470 -0.000 0.000 0.216 11 S C 1.763 176.404 174.600 0.069 0.000 0.987 11 S CA -0.469 57.769 58.200 0.063 0.000 0.909 11 S CB -0.461 62.762 63.200 0.039 0.000 0.781 11 S HN 0.207 nan 8.310 nan 0.000 0.521 12 F N 3.500 123.441 119.950 -0.015 0.000 2.065 12 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 12 F C 2.296 178.065 175.800 -0.052 0.000 1.112 12 F CA 2.305 60.283 58.000 -0.036 0.000 1.212 12 F CB -0.529 38.477 39.000 0.011 0.000 0.975 12 F HN 0.232 nan 8.300 nan 0.000 0.476 13 D N -0.800 119.728 120.400 0.213 0.000 2.116 13 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 13 D C 2.196 178.468 176.300 -0.047 0.000 0.998 13 D CA 2.106 56.168 54.000 0.103 0.000 0.836 13 D CB -0.503 40.369 40.800 0.120 0.000 0.951 13 D HN 0.399 nan 8.370 nan 0.000 0.449 14 T N -0.453 114.075 114.554 -0.042 0.000 2.770 14 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 14 T C 1.279 175.905 174.700 -0.124 0.000 1.039 14 T CA 1.391 63.453 62.100 -0.064 0.000 1.142 14 T CB -0.165 68.685 68.868 -0.030 0.000 0.868 14 T HN 0.024 nan 8.240 nan 0.000 0.435 15 D N 0.220 120.522 120.400 -0.164 0.000 2.219 15 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 15 D C 1.903 178.009 176.300 -0.323 0.000 0.970 15 D CA 0.717 54.593 54.000 -0.205 0.000 0.851 15 D CB 0.179 40.869 40.800 -0.183 0.000 0.943 15 D HN 0.353 nan 8.370 nan 0.000 0.488 16 V N -0.055 119.552 119.914 -0.510 0.000 2.870 16 V HA 0.039 4.159 4.120 -0.000 0.000 0.232 16 V C 2.242 178.044 176.094 -0.486 0.000 1.161 16 V CA 0.068 61.953 62.300 -0.692 0.000 1.204 16 V CB -0.287 30.662 31.823 -1.456 0.000 1.003 16 V HN 0.021 nan 8.190 nan 0.000 0.499 17 L N 0.110 121.079 121.223 -0.423 0.000 2.549 17 L HA -0.025 4.315 4.340 -0.000 0.000 0.229 17 L C 1.803 178.633 176.870 -0.067 0.000 1.158 17 L CA 1.421 56.172 54.840 -0.149 0.000 0.842 17 L CB -0.461 41.595 42.059 -0.006 0.000 0.952 17 L HN 0.369 nan 8.230 nan 0.000 0.452 18 K N -0.709 119.633 120.400 -0.097 0.000 2.477 18 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 18 K C 0.635 177.200 176.600 -0.057 0.000 1.117 18 K CA -0.141 56.115 56.287 -0.051 0.000 1.039 18 K CB 1.059 33.536 32.500 -0.038 0.000 0.937 18 K HN 0.115 nan 8.250 nan 0.000 0.570 19 A N 1.846 124.612 122.820 -0.090 0.000 2.406 19 A HA 0.344 4.664 4.320 -0.000 0.000 0.243 19 A C -0.113 177.444 177.584 -0.045 0.000 1.082 19 A CA 0.366 52.357 52.037 -0.077 0.000 0.786 19 A CB -0.147 18.787 19.000 -0.110 0.000 1.029 19 A HN 0.360 nan 8.150 nan 0.000 0.495 20 D N -0.201 120.178 120.400 -0.034 0.000 2.249 20 D HA 0.613 5.253 4.640 -0.000 0.000 0.246 20 D C 0.641 176.932 176.300 -0.017 0.000 1.114 20 D CA 0.620 54.609 54.000 -0.019 0.000 0.854 20 D CB 0.652 41.443 40.800 -0.016 0.000 1.132 20 D HN 2.198 nan 8.370 nan 0.000 0.461 21 G N -0.471 108.325 108.800 -0.006 0.000 2.610 21 G HA2 0.470 4.430 3.960 -0.000 0.000 0.304 21 G HA3 0.470 4.430 3.960 -0.000 0.000 0.304 21 G C 0.238 175.141 174.900 0.005 0.000 1.309 21 G CA -0.066 45.032 45.100 -0.002 0.000 0.906 21 G HN 1.906 nan 8.290 nan 0.000 0.521 22 A N -0.552 122.272 122.820 0.007 0.000 2.354 22 A HA 0.771 5.091 4.320 -0.000 0.000 0.269 22 A C 0.260 177.852 177.584 0.015 0.000 1.109 22 A CA 0.042 52.088 52.037 0.015 0.000 0.800 22 A CB 0.200 19.198 19.000 -0.003 0.000 1.045 22 A HN 1.320 nan 8.150 nan 0.000 0.489 23 I N 2.319 122.919 120.570 0.051 0.000 2.478 23 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 23 I C -1.016 175.165 176.117 0.108 0.000 1.042 23 I CA -0.613 60.708 61.300 0.035 0.000 1.067 23 I CB 1.911 39.892 38.000 -0.032 0.000 1.233 23 I HN 0.536 nan 8.210 nan 0.000 0.431 24 L N 8.328 129.579 121.223 0.047 0.000 2.255 24 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 24 L C -0.612 176.298 176.870 0.068 0.000 1.046 24 L CA -0.184 54.702 54.840 0.076 0.000 0.816 24 L CB 1.146 43.216 42.059 0.017 0.000 1.197 24 L HN 0.338 nan 8.230 nan 0.000 0.427 25 V N 4.183 124.193 119.914 0.161 0.000 2.439 25 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 25 V C -0.444 175.671 176.094 0.036 0.000 1.039 25 V CA -0.563 61.770 62.300 0.054 0.000 0.913 25 V CB 1.557 33.454 31.823 0.124 0.000 0.983 25 V HN 0.761 nan 8.190 nan 0.000 0.460 26 D N 3.763 124.128 120.400 -0.059 0.000 2.414 26 D HA 0.391 5.031 4.640 -0.000 0.000 0.232 26 D C -0.900 175.445 176.300 0.075 0.000 1.070 26 D CA -0.337 53.691 54.000 0.046 0.000 0.839 26 D CB 0.659 41.464 40.800 0.008 0.000 1.079 26 D HN 0.242 nan 8.370 nan 0.000 0.521 27 F N 5.046 125.130 119.950 0.223 0.000 2.424 27 F HA 0.431 4.958 4.527 -0.000 0.000 0.356 27 F C 0.206 176.138 175.800 0.221 0.000 1.110 27 F CA -0.473 57.647 58.000 0.200 0.000 1.161 27 F CB 0.540 39.608 39.000 0.114 0.000 1.115 27 F HN 0.309 nan 8.300 nan 0.000 0.507 28 W N 2.044 123.374 121.300 0.051 0.000 3.038 28 W HA 0.900 5.560 4.660 -0.000 0.000 0.347 28 W C -1.937 174.460 176.519 -0.204 0.000 1.219 28 W CA -2.095 55.204 57.345 -0.076 0.000 1.142 28 W CB 1.299 30.709 29.460 -0.083 0.000 1.484 28 W HN 0.629 nan 8.180 nan 0.000 0.586 29 A N 0.599 123.157 122.820 -0.437 0.000 2.515 29 A HA 0.457 4.777 4.320 -0.000 0.000 0.298 29 A C 0.396 177.611 177.584 -0.616 0.000 1.059 29 A CA -0.134 51.316 52.037 -0.978 0.000 0.698 29 A CB 2.098 20.038 19.000 -1.766 0.000 1.289 29 A HN 0.730 nan 8.150 nan 0.000 0.404 30 E N 1.199 121.046 120.200 -0.589 0.000 2.110 30 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 30 E C 1.205 177.793 176.600 -0.020 0.000 0.988 30 E CA 2.419 58.772 56.400 -0.077 0.000 0.804 30 E CB -0.039 29.654 29.700 -0.012 0.000 0.745 30 E HN 0.787 nan 8.360 nan 0.000 0.458 31 W N -0.610 120.729 121.300 0.066 0.000 3.377 31 W HA 0.275 4.935 4.660 -0.000 0.000 0.277 31 W C -0.166 176.393 176.519 0.067 0.000 1.311 31 W CA -0.617 56.762 57.345 0.056 0.000 1.703 31 W CB -1.316 28.158 29.460 0.024 0.000 1.095 31 W HN 0.057 nan 8.180 nan 0.000 0.715 32 C N 2.970 122.287 119.300 0.028 0.000 2.255 32 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 32 C C 2.085 177.131 174.990 0.092 0.000 1.258 32 C CA 0.406 59.475 59.018 0.085 0.000 1.676 32 C CB 0.257 27.944 27.740 -0.089 0.000 2.314 32 C HN 0.499 nan 8.230 nan 0.000 0.509 33 G N 6.332 115.200 108.800 0.114 0.000 2.459 33 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 33 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 33 G C -0.710 174.223 174.900 0.054 0.000 1.183 33 G CA 1.146 46.294 45.100 0.080 0.000 0.776 33 G HN 0.652 nan 8.290 nan 0.000 0.552 34 P HA -0.021 nan 4.420 nan 0.000 0.218 34 P C 1.875 179.190 177.300 0.025 0.000 1.148 34 P CA 0.838 63.958 63.100 0.034 0.000 0.822 34 P CB -0.075 31.648 31.700 0.038 0.000 0.784 35 C N -0.804 118.520 119.300 0.040 0.000 2.446 35 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 35 C C 2.798 177.784 174.990 -0.006 0.000 1.275 35 C CA 1.259 60.306 59.018 0.048 0.000 1.727 35 C CB -1.251 26.569 27.740 0.134 0.000 2.010 35 C HN 0.232 nan 8.230 nan 0.000 0.486 36 K N 0.082 120.490 120.400 0.013 0.000 2.211 36 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 36 K C 1.728 178.308 176.600 -0.034 0.000 1.050 36 K CA 1.228 57.504 56.287 -0.017 0.000 0.945 36 K CB -0.457 32.055 32.500 0.021 0.000 0.732 36 K HN 0.657 nan 8.250 nan 0.000 0.451 37 M N -0.536 119.053 119.600 -0.017 0.000 2.099 37 M HA 0.104 4.584 4.480 -0.000 0.000 0.262 37 M C 2.348 178.625 176.300 -0.038 0.000 1.067 37 M CA 1.930 57.218 55.300 -0.020 0.000 1.124 37 M CB -0.244 32.352 32.600 -0.007 0.000 1.353 37 M HN 0.257 nan 8.290 nan 0.000 0.410 38 I N 0.031 120.574 120.570 -0.046 0.000 2.761 38 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 38 I C 2.319 178.378 176.117 -0.098 0.000 1.198 38 I CA 0.508 61.772 61.300 -0.060 0.000 1.482 38 I CB -0.076 37.894 38.000 -0.051 0.000 1.100 38 I HN 0.207 nan 8.210 nan 0.000 0.445 39 A N 2.631 125.368 122.820 -0.138 0.000 1.869 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 39 A C 0.006 177.505 177.584 -0.143 0.000 1.203 39 A CA 2.278 54.192 52.037 -0.204 0.000 0.638 39 A CB -2.270 16.571 19.000 -0.265 0.000 0.831 39 A HN 0.388 nan 8.150 nan 0.000 0.450 40 P HA -0.109 nan 4.420 nan 0.000 0.222 40 P C 1.325 178.591 177.300 -0.057 0.000 1.147 40 P CA 0.870 63.928 63.100 -0.070 0.000 0.790 40 P CB -0.167 31.503 31.700 -0.050 0.000 0.780 41 I N -0.508 120.027 120.570 -0.058 0.000 2.353 41 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 41 I C 2.583 178.669 176.117 -0.053 0.000 1.119 41 I CA 0.926 62.200 61.300 -0.043 0.000 1.417 41 I CB -1.366 36.610 38.000 -0.039 0.000 1.078 41 I HN -0.039 nan 8.210 nan 0.000 0.421 42 L N 0.325 121.501 121.223 -0.079 0.000 2.083 42 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 42 L C 2.183 179.006 176.870 -0.078 0.000 1.083 42 L CA 1.144 55.929 54.840 -0.091 0.000 0.752 42 L CB -0.530 41.453 42.059 -0.127 0.000 0.899 42 L HN 0.224 nan 8.230 nan 0.000 0.433 43 D N 0.024 120.380 120.400 -0.074 0.000 2.144 43 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 43 D C 2.029 178.312 176.300 -0.027 0.000 0.984 43 D CA 1.240 55.208 54.000 -0.055 0.000 0.834 43 D CB 0.010 40.780 40.800 -0.050 0.000 0.955 43 D HN 0.477 nan 8.370 nan 0.000 0.465 44 E N -0.023 120.167 120.200 -0.018 0.000 2.072 44 E HA -0.088 4.261 4.350 -0.000 0.000 0.190 44 E C 2.125 178.749 176.600 0.041 0.000 0.982 44 E CA 0.256 56.662 56.400 0.010 0.000 0.803 44 E CB 0.074 29.781 29.700 0.011 0.000 0.755 44 E HN 0.141 nan 8.360 nan 0.000 0.453 45 I N 1.587 122.170 120.570 0.022 0.000 2.286 45 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 45 I C 2.343 178.505 176.117 0.076 0.000 1.115 45 I CA 1.144 62.468 61.300 0.039 0.000 1.392 45 I CB -0.633 37.296 38.000 -0.117 0.000 1.065 45 I HN 0.035 nan 8.210 nan 0.000 0.418 46 A N -0.153 122.673 122.820 0.010 0.000 1.908 46 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 46 A C 2.067 179.680 177.584 0.049 0.000 1.181 46 A CA 2.193 54.236 52.037 0.010 0.000 0.627 46 A CB -0.694 18.285 19.000 -0.036 0.000 0.818 46 A HN 0.370 nan 8.150 nan 0.000 0.445 47 D N -0.474 119.953 120.400 0.046 0.000 2.123 47 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 47 D C 1.975 178.308 176.300 0.054 0.000 0.976 47 D CA 1.292 55.314 54.000 0.038 0.000 0.831 47 D CB -0.293 40.519 40.800 0.021 0.000 0.974 47 D HN 0.668 nan 8.370 nan 0.000 0.469 48 E N -0.777 119.486 120.200 0.104 0.000 2.285 48 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 48 E C 0.816 177.407 176.600 -0.015 0.000 0.997 48 E CA 0.540 56.977 56.400 0.061 0.000 0.845 48 E CB 0.047 29.811 29.700 0.107 0.000 0.782 48 E HN 0.381 nan 8.360 nan 0.000 0.491 49 Y N 1.554 121.841 120.300 -0.022 0.000 2.555 49 Y HA 0.083 4.633 4.550 -0.000 0.000 0.259 49 Y C 0.426 176.310 175.900 -0.027 0.000 1.179 49 Y CA -0.457 57.629 58.100 -0.024 0.000 1.230 49 Y CB 0.007 38.452 38.460 -0.024 0.000 1.146 49 Y HN 0.000 nan 8.280 nan 0.000 0.526 50 Q N -0.060 119.788 119.800 0.080 0.000 2.263 50 Q HA 0.301 4.641 4.340 -0.000 0.000 0.289 50 Q C 1.109 177.116 176.000 0.012 0.000 1.061 50 Q CA 0.955 56.780 55.803 0.035 0.000 0.927 50 Q CB 0.559 29.305 28.738 0.013 0.000 1.154 50 Q HN 0.524 nan 8.270 nan 0.000 0.378 51 G N 3.209 112.016 108.800 0.011 0.000 2.234 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 51 G C 0.712 175.615 174.900 0.005 0.000 0.997 51 G CA 0.331 45.431 45.100 -0.001 0.000 0.623 51 G HN 0.604 nan 8.290 nan 0.000 0.514 52 K N -1.252 119.164 120.400 0.027 0.000 2.436 52 K HA 0.574 4.894 4.320 -0.000 0.000 0.198 52 K C 0.075 176.722 176.600 0.078 0.000 1.174 52 K CA 0.360 56.673 56.287 0.043 0.000 0.951 52 K CB 1.090 33.609 32.500 0.032 0.000 1.040 52 K HN 0.363 nan 8.250 nan 0.000 0.536 53 L N 0.299 121.580 121.223 0.098 0.000 2.466 53 L HA 0.368 4.708 4.340 -0.000 0.000 0.258 53 L C -1.733 175.152 176.870 0.025 0.000 0.973 53 L CA -0.143 54.735 54.840 0.064 0.000 0.826 53 L CB 2.577 44.681 42.059 0.075 0.000 1.372 53 L HN -0.181 nan 8.230 nan 0.000 0.409 54 T N 3.038 117.586 114.554 -0.010 0.000 2.772 54 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 54 T C -0.813 173.855 174.700 -0.055 0.000 0.994 54 T CA -0.323 61.755 62.100 -0.036 0.000 0.951 54 T CB 1.167 70.004 68.868 -0.052 0.000 0.933 54 T HN 0.366 nan 8.240 nan 0.000 0.447 55 V N 3.225 123.096 119.914 -0.070 0.000 2.383 55 V HA 0.762 4.882 4.120 -0.000 0.000 0.275 55 V C 0.296 176.316 176.094 -0.122 0.000 1.036 55 V CA -0.658 61.590 62.300 -0.088 0.000 0.889 55 V CB 0.868 32.634 31.823 -0.094 0.000 0.985 55 V HN 1.047 nan 8.190 nan 0.000 0.459 56 A N 5.503 128.253 122.820 -0.117 0.000 2.401 56 A HA 0.884 5.204 4.320 -0.000 0.000 0.310 56 A C -0.589 176.926 177.584 -0.115 0.000 1.075 56 A CA -0.887 51.065 52.037 -0.142 0.000 0.746 56 A CB 1.577 20.483 19.000 -0.157 0.000 1.277 56 A HN 0.769 nan 8.150 nan 0.000 0.425 57 K N 0.409 120.761 120.400 -0.080 0.000 2.371 57 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 57 K C -1.816 174.876 176.600 0.153 0.000 0.934 57 K CA -0.611 55.703 56.287 0.044 0.000 0.798 57 K CB 2.501 35.036 32.500 0.058 0.000 1.204 57 K HN 0.466 nan 8.250 nan 0.000 0.427 58 L N 2.902 124.209 121.223 0.141 0.000 2.406 58 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 58 L C -1.030 175.820 176.870 -0.032 0.000 0.982 58 L CA -0.431 54.439 54.840 0.050 0.000 0.843 58 L CB 1.403 43.368 42.059 -0.157 0.000 1.225 58 L HN 0.570 nan 8.230 nan 0.000 0.412 59 N N 5.457 124.048 118.700 -0.183 0.000 2.405 59 N HA 0.071 4.811 4.740 -0.000 0.000 0.260 59 N C 1.321 176.614 175.510 -0.361 0.000 1.152 59 N CA -0.109 52.497 53.050 -0.741 0.000 0.948 59 N CB 0.845 38.882 38.487 -0.751 0.000 1.111 59 N HN 0.873 nan 8.380 nan 0.000 0.485 60 I N 0.183 120.569 120.570 -0.306 0.000 2.916 60 I HA -0.096 4.074 4.170 -0.000 0.000 0.267 60 I C 0.335 176.409 176.117 -0.073 0.000 1.263 60 I CA 0.940 62.184 61.300 -0.093 0.000 1.471 60 I CB 0.020 38.014 38.000 -0.010 0.000 1.089 60 I HN 0.215 nan 8.210 nan 0.000 0.468 61 D N 1.244 121.562 120.400 -0.135 0.000 2.240 61 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 61 D C 2.212 178.485 176.300 -0.044 0.000 0.963 61 D CA 0.995 54.973 54.000 -0.036 0.000 0.863 61 D CB -0.017 40.785 40.800 0.004 0.000 0.973 61 D HN 0.585 nan 8.370 nan 0.000 0.501 62 Q N 0.050 119.796 119.800 -0.091 0.000 2.269 62 Q HA 0.095 4.434 4.340 -0.000 0.000 0.201 62 Q C 0.051 176.035 176.000 -0.026 0.000 0.946 62 Q CA 0.569 56.340 55.803 -0.053 0.000 0.877 62 Q CB 0.470 29.168 28.738 -0.066 0.000 0.963 62 Q HN 0.115 nan 8.270 nan 0.000 0.472 63 N N 1.121 119.804 118.700 -0.029 0.000 2.790 63 N HA 0.137 4.877 4.740 -0.000 0.000 0.256 63 N C -2.363 173.150 175.510 0.005 0.000 1.409 63 N CA -0.849 52.201 53.050 -0.000 0.000 0.799 63 N CB 1.461 39.959 38.487 0.018 0.000 1.170 63 N HN 0.084 nan 8.380 nan 0.000 0.507 64 P HA 0.031 nan 4.420 nan 0.000 0.245 64 P C 1.165 178.463 177.300 -0.003 0.000 1.212 64 P CA 0.505 63.610 63.100 0.007 0.000 0.774 64 P CB 0.337 32.041 31.700 0.007 0.000 0.999 65 G N -0.337 108.457 108.800 -0.010 0.000 2.683 65 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.213 65 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.213 65 G C 1.249 176.112 174.900 -0.062 0.000 1.142 65 G CA 0.620 45.702 45.100 -0.030 0.000 0.793 65 G HN 0.186 nan 8.290 nan 0.000 0.534 66 T N 1.346 115.863 114.554 -0.063 0.000 2.866 66 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 66 T C 2.873 177.544 174.700 -0.047 0.000 1.033 66 T CA 0.958 62.980 62.100 -0.131 0.000 1.145 66 T CB -0.315 68.383 68.868 -0.282 0.000 0.866 66 T HN 0.270 nan 8.240 nan 0.000 0.434 67 A N 2.560 125.407 122.820 0.045 0.000 1.903 67 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 67 A C 0.110 177.618 177.584 -0.127 0.000 1.191 67 A CA 1.752 53.727 52.037 -0.102 0.000 0.638 67 A CB -1.819 17.147 19.000 -0.056 0.000 0.823 67 A HN 0.364 nan 8.150 nan 0.000 0.451 68 P HA -0.192 nan 4.420 nan 0.000 0.217 68 P C 1.004 178.206 177.300 -0.162 0.000 1.151 68 P CA 1.667 64.705 63.100 -0.104 0.000 0.849 68 P CB -0.122 31.530 31.700 -0.079 0.000 0.787 69 K N -2.190 118.053 120.400 -0.263 0.000 2.360 69 K HA -0.114 4.206 4.320 -0.000 0.000 0.201 69 K C 0.632 176.856 176.600 -0.627 0.000 1.046 69 K CA 1.106 57.117 56.287 -0.461 0.000 0.945 69 K CB -0.264 31.857 32.500 -0.630 0.000 0.750 69 K HN 0.334 nan 8.250 nan 0.000 0.464 70 Y N -0.887 119.349 120.300 -0.107 0.000 2.682 70 Y HA 0.213 4.763 4.550 -0.000 0.000 0.251 70 Y C 1.394 177.217 175.900 -0.130 0.000 1.172 70 Y CA -0.023 58.014 58.100 -0.104 0.000 1.186 70 Y CB 0.918 39.295 38.460 -0.137 0.000 1.216 70 Y HN 0.176 nan 8.280 nan 0.000 0.540 71 G N 1.320 110.097 108.800 -0.040 0.000 5.356 71 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.309 71 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.309 71 G C 0.194 175.058 174.900 -0.061 0.000 1.451 71 G CA -0.144 44.931 45.100 -0.042 0.000 0.978 71 G HN 0.262 nan 8.290 nan 0.000 0.771 72 I N 0.268 120.794 120.570 -0.073 0.000 8.325 72 I HA -0.110 4.060 4.170 -0.000 0.000 0.126 72 I C 1.394 177.489 176.117 -0.038 0.000 1.788 72 I CA 1.472 62.719 61.300 -0.089 0.000 2.146 72 I CB -0.866 37.035 38.000 -0.166 0.000 3.690 72 I HN 1.328 nan 8.210 nan 0.000 0.201 73 R N 4.462 124.951 120.500 -0.018 0.000 2.404 73 R HA 0.618 4.958 4.340 -0.000 0.000 0.237 73 R C 0.619 176.932 176.300 0.022 0.000 0.907 73 R CA 0.995 57.096 56.100 0.002 0.000 1.063 73 R CB 1.089 31.388 30.300 -0.001 0.000 1.134 73 R HN 1.121 nan 8.270 nan 0.000 0.529 74 G N -0.111 108.701 108.800 0.021 0.000 2.677 74 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 74 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 74 G C -1.137 173.790 174.900 0.046 0.000 1.435 74 G CA -0.083 45.042 45.100 0.042 0.000 0.826 74 G HN 0.705 nan 8.290 nan 0.000 0.491 75 I N -1.632 118.974 120.570 0.061 0.000 2.865 75 I HA 0.736 4.906 4.170 -0.000 0.000 0.302 75 I C -2.665 173.487 176.117 0.059 0.000 1.140 75 I CA -2.867 58.473 61.300 0.066 0.000 1.021 75 I CB 2.893 40.918 38.000 0.042 0.000 1.233 75 I HN 0.308 nan 8.210 nan 0.000 0.427 76 P HA 0.187 nan 4.420 nan 0.000 0.276 76 P C -0.660 176.699 177.300 0.098 0.000 1.230 76 P CA 0.100 63.265 63.100 0.108 0.000 0.776 76 P CB 1.199 32.952 31.700 0.088 0.000 0.888 77 T N 4.159 118.815 114.554 0.171 0.000 2.758 77 T HA 0.430 4.779 4.350 -0.000 0.000 0.285 77 T C 0.073 174.922 174.700 0.248 0.000 0.981 77 T CA -0.401 61.789 62.100 0.151 0.000 0.965 77 T CB 0.263 69.189 68.868 0.096 0.000 0.927 77 T HN 0.213 nan 8.240 nan 0.000 0.448 78 L N 4.523 125.823 121.223 0.129 0.000 2.276 78 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 78 L C -0.895 176.063 176.870 0.146 0.000 1.024 78 L CA -0.975 53.951 54.840 0.142 0.000 0.826 78 L CB 0.829 42.920 42.059 0.053 0.000 1.211 78 L HN 0.268 nan 8.230 nan 0.000 0.422 79 L N 4.409 125.756 121.223 0.207 0.000 2.313 79 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 79 L C -0.451 176.424 176.870 0.010 0.000 1.013 79 L CA -0.361 54.503 54.840 0.040 0.000 0.816 79 L CB 1.723 43.750 42.059 -0.052 0.000 1.236 79 L HN 0.370 nan 8.230 nan 0.000 0.419 80 L N 4.697 125.878 121.223 -0.070 0.000 2.257 80 L HA 0.536 4.876 4.340 -0.000 0.000 0.290 80 L C -0.960 175.797 176.870 -0.189 0.000 1.044 80 L CA 0.259 55.074 54.840 -0.041 0.000 0.810 80 L CB 0.128 42.151 42.059 -0.059 0.000 1.193 80 L HN 0.263 nan 8.230 nan 0.000 0.425 81 F N 4.272 124.210 119.950 -0.019 0.000 2.432 81 F HA 0.779 5.305 4.527 -0.000 0.000 0.329 81 F C 0.564 176.345 175.800 -0.031 0.000 1.076 81 F CA -0.137 57.849 58.000 -0.024 0.000 1.018 81 F CB 1.464 40.436 39.000 -0.046 0.000 1.201 81 F HN 0.411 nan 8.300 nan 0.000 0.489 82 K N 1.343 121.843 120.400 0.166 0.000 2.656 82 K HA 0.423 4.742 4.320 -0.000 0.000 0.253 82 K C -0.422 176.229 176.600 0.086 0.000 1.002 82 K CA -0.877 55.461 56.287 0.085 0.000 0.880 82 K CB 0.386 32.904 32.500 0.030 0.000 1.232 82 K HN 0.673 nan 8.250 nan 0.000 0.456 83 N N 0.844 119.586 118.700 0.069 0.000 2.754 83 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 83 N C 0.903 176.464 175.510 0.085 0.000 1.093 83 N CA 2.323 55.408 53.050 0.057 0.000 0.699 83 N CB -1.254 37.260 38.487 0.044 0.000 1.016 83 N HN 2.252 nan 8.380 nan 0.000 0.552 84 G N -0.204 108.665 108.800 0.116 0.000 2.160 84 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 84 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 84 G C -0.213 174.847 174.900 0.268 0.000 1.008 84 G CA 0.981 46.174 45.100 0.155 0.000 0.724 84 G HN 0.876 nan 8.290 nan 0.000 0.514 85 E N -1.304 119.072 120.200 0.293 0.000 2.383 85 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 85 E C -0.607 176.054 176.600 0.101 0.000 0.918 85 E CA -1.269 55.273 56.400 0.237 0.000 0.764 85 E CB 2.049 31.826 29.700 0.129 0.000 1.252 85 E HN 0.224 nan 8.360 nan 0.000 0.449 86 V N 2.062 121.932 119.914 -0.073 0.000 2.439 86 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 86 V C 0.826 176.821 176.094 -0.165 0.000 1.040 86 V CA 0.744 62.825 62.300 -0.365 0.000 1.002 86 V CB 0.414 32.025 31.823 -0.353 0.000 1.000 86 V HN 0.925 nan 8.190 nan 0.000 0.477 87 A N 4.445 127.168 122.820 -0.162 0.000 1.973 87 A HA 0.743 5.063 4.320 -0.000 0.000 0.210 87 A C 1.016 178.566 177.584 -0.058 0.000 1.200 87 A CA 0.868 52.857 52.037 -0.081 0.000 0.707 87 A CB 0.222 19.180 19.000 -0.070 0.000 0.862 87 A HN 1.123 nan 8.150 nan 0.000 0.461 88 A N -1.608 121.181 122.820 -0.051 0.000 2.594 88 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 88 A C -0.533 177.153 177.584 0.171 0.000 1.071 88 A CA 0.259 52.349 52.037 0.089 0.000 0.685 88 A CB 0.975 20.026 19.000 0.084 0.000 1.285 88 A HN 0.760 nan 8.150 nan 0.000 0.405 89 T N 0.456 115.125 114.554 0.191 0.000 3.032 89 T HA 0.694 5.043 4.350 -0.000 0.000 0.312 89 T C -1.462 173.183 174.700 -0.092 0.000 1.078 89 T CA -0.413 61.722 62.100 0.059 0.000 1.028 89 T CB 1.113 69.970 68.868 -0.018 0.000 1.091 89 T HN 0.644 nan 8.240 nan 0.000 0.457 90 K N 2.422 122.682 120.400 -0.233 0.000 2.464 90 K HA 0.784 5.104 4.320 -0.000 0.000 0.253 90 K C -1.378 175.114 176.600 -0.181 0.000 0.933 90 K CA -0.657 55.427 56.287 -0.339 0.000 0.801 90 K CB 2.393 34.447 32.500 -0.743 0.000 1.271 90 K HN 0.533 nan 8.250 nan 0.000 0.430 91 V N 1.959 121.795 119.914 -0.130 0.000 2.487 91 V HA 0.936 5.056 4.120 -0.000 0.000 0.298 91 V C 0.065 176.123 176.094 -0.060 0.000 1.028 91 V CA -0.177 62.084 62.300 -0.065 0.000 0.860 91 V CB 1.133 32.934 31.823 -0.038 0.000 0.991 91 V HN 0.878 nan 8.190 nan 0.000 0.427 92 G N 3.475 112.254 108.800 -0.036 0.000 2.392 92 G HA2 0.432 4.392 3.960 -0.000 0.000 0.677 92 G HA3 0.432 4.392 3.960 -0.000 0.000 0.677 92 G C -0.443 174.438 174.900 -0.032 0.000 1.334 92 G CA -0.326 44.758 45.100 -0.028 0.000 0.961 92 G HN 1.461 nan 8.290 nan 0.000 0.616 93 A N 0.528 123.336 122.820 -0.020 0.000 3.004 93 A HA 0.621 4.941 4.320 -0.000 0.000 0.286 93 A C 0.600 178.165 177.584 -0.031 0.000 1.632 93 A CA 0.016 52.039 52.037 -0.022 0.000 1.339 93 A CB -0.514 18.480 19.000 -0.010 0.000 1.136 93 A HN 1.053 nan 8.150 nan 0.000 0.577 94 L N 1.540 122.735 121.223 -0.047 0.000 2.473 94 L HA 0.205 4.545 4.340 -0.000 0.000 0.268 94 L C 1.402 178.255 176.870 -0.028 0.000 1.215 94 L CA 0.739 55.551 54.840 -0.047 0.000 0.823 94 L CB 0.473 42.488 42.059 -0.073 0.000 1.099 94 L HN 0.698 nan 8.230 nan 0.000 0.483 95 S N 0.998 116.687 115.700 -0.017 0.000 2.614 95 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 95 S C 1.044 175.643 174.600 -0.001 0.000 1.303 95 S CA -0.422 57.773 58.200 -0.008 0.000 1.000 95 S CB 0.560 63.759 63.200 -0.001 0.000 0.935 95 S HN 0.631 nan 8.310 nan 0.000 0.551 96 K N 1.003 121.405 120.400 0.003 0.000 2.152 96 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 96 K C 1.974 178.592 176.600 0.030 0.000 1.048 96 K CA 1.584 57.879 56.287 0.013 0.000 0.933 96 K CB -1.108 31.403 32.500 0.017 0.000 0.721 96 K HN 0.826 nan 8.250 nan 0.000 0.447 97 G N 0.442 109.259 108.800 0.028 0.000 2.394 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.214 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.214 97 G C 1.227 176.154 174.900 0.045 0.000 1.176 97 G CA 0.482 45.605 45.100 0.038 0.000 0.786 97 G HN 0.407 nan 8.290 nan 0.000 0.533 98 Q N -0.270 119.550 119.800 0.032 0.000 2.170 98 Q HA 0.111 4.451 4.340 -0.000 0.000 0.203 98 Q C 2.515 178.556 176.000 0.069 0.000 0.976 98 Q CA 0.606 56.430 55.803 0.036 0.000 0.858 98 Q CB -0.198 28.541 28.738 0.003 0.000 0.907 98 Q HN 0.397 nan 8.270 nan 0.000 0.433 99 L N 0.763 122.019 121.223 0.053 0.000 2.023 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 99 L C 2.846 179.773 176.870 0.094 0.000 1.073 99 L CA 1.625 56.517 54.840 0.087 0.000 0.745 99 L CB -0.513 41.557 42.059 0.019 0.000 0.900 99 L HN 0.220 nan 8.230 nan 0.000 0.435 100 K N 0.164 120.603 120.400 0.064 0.000 2.113 100 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 100 K C 1.944 178.619 176.600 0.125 0.000 1.047 100 K CA 2.057 58.410 56.287 0.110 0.000 0.928 100 K CB -1.662 30.928 32.500 0.150 0.000 0.716 100 K HN 0.613 nan 8.250 nan 0.000 0.446 101 E N -0.159 120.108 120.200 0.113 0.000 2.072 101 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 101 E C 1.861 178.539 176.600 0.130 0.000 0.982 101 E CA 1.208 57.672 56.400 0.106 0.000 0.803 101 E CB -0.681 29.074 29.700 0.092 0.000 0.755 101 E HN 0.707 nan 8.360 nan 0.000 0.453 102 F N 1.155 121.100 119.950 -0.009 0.000 2.102 102 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 102 F C 2.133 177.919 175.800 -0.024 0.000 1.105 102 F CA 1.662 59.649 58.000 -0.021 0.000 1.239 102 F CB -0.294 38.684 39.000 -0.036 0.000 0.991 102 F HN 0.159 nan 8.300 nan 0.000 0.474 103 L N -0.176 120.956 121.223 -0.152 0.000 1.973 103 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 103 L C 2.365 179.168 176.870 -0.111 0.000 1.073 103 L CA 1.560 56.243 54.840 -0.262 0.000 0.746 103 L CB -1.111 40.783 42.059 -0.276 0.000 0.891 103 L HN 0.030 nan 8.230 nan 0.000 0.433 104 D N 0.598 121.027 120.400 0.047 0.000 2.133 104 D HA -0.249 4.391 4.640 -0.000 0.000 0.192 104 D C 2.147 178.440 176.300 -0.010 0.000 1.001 104 D CA 1.820 55.861 54.000 0.069 0.000 0.844 104 D CB -0.121 40.733 40.800 0.089 0.000 0.944 104 D HN 0.380 nan 8.370 nan 0.000 0.447 105 A N 0.883 123.681 122.820 -0.037 0.000 1.933 105 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 105 A C 1.971 179.495 177.584 -0.101 0.000 1.175 105 A CA 1.324 53.331 52.037 -0.050 0.000 0.628 105 A CB -0.241 18.747 19.000 -0.019 0.000 0.814 105 A HN 0.181 nan 8.150 nan 0.000 0.444 106 N N -0.901 117.677 118.700 -0.203 0.000 2.405 106 N HA 0.105 4.845 4.740 -0.000 0.000 0.175 106 N C 0.170 175.590 175.510 -0.150 0.000 1.051 106 N CA 0.092 53.005 53.050 -0.227 0.000 0.899 106 N CB -0.064 38.157 38.487 -0.445 0.000 1.000 106 N HN 0.241 nan 8.380 nan 0.000 0.451 107 L N 0.000 121.152 121.223 -0.118 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502