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 1naq_1_D DATA FIRST_RESID 8 DATA SEQUENCE NTASVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.500 175.510 -0.017 0.000 1.280 8 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 8 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 9 T N -2.748 111.794 114.554 -0.019 0.000 2.627 9 T HA 0.469 4.819 4.350 -0.000 0.000 0.214 9 T C -1.108 173.586 174.700 -0.010 0.000 2.296 9 T CA -0.498 61.595 62.100 -0.012 0.000 0.982 9 T CB -1.097 67.767 68.868 -0.006 0.000 2.432 9 T HN 1.198 nan 8.240 nan 0.000 0.334 10 A N 1.510 124.329 122.820 -0.001 0.000 2.591 10 A HA 0.409 4.729 4.320 -0.000 0.000 0.265 10 A C 0.883 178.477 177.584 0.017 0.000 0.946 10 A CA 0.759 52.801 52.037 0.008 0.000 0.928 10 A CB -1.006 18.001 19.000 0.013 0.000 0.816 10 A HN 2.130 nan 8.150 nan 0.000 0.466 11 S N 1.590 117.308 115.700 0.030 0.000 2.687 11 S HA 0.793 5.263 4.470 -0.000 0.000 0.283 11 S C 0.022 174.656 174.600 0.056 0.000 1.170 11 S CA -0.046 58.185 58.200 0.051 0.000 1.008 11 S CB 1.539 64.796 63.200 0.094 0.000 1.026 11 S HN 2.106 nan 8.310 nan 0.000 0.541 12 V N -1.937 118.014 119.914 0.062 0.000 3.159 12 V HA 0.846 4.966 4.120 -0.000 0.000 0.308 12 V C -0.995 175.140 176.094 0.068 0.000 1.190 12 V CA -0.968 61.367 62.300 0.059 0.000 1.037 12 V CB 1.450 33.300 31.823 0.046 0.000 1.060 12 V HN 0.784 nan 8.190 nan 0.000 0.437 13 V N 2.415 122.365 119.914 0.060 0.000 2.409 13 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 13 V C -0.108 176.014 176.094 0.047 0.000 1.020 13 V CA -0.226 62.110 62.300 0.059 0.000 0.848 13 V CB 1.639 33.495 31.823 0.055 0.000 0.990 13 V HN 1.206 nan 8.190 nan 0.000 0.430 14 V N 5.575 125.517 119.914 0.046 0.000 2.357 14 V HA 0.642 4.762 4.120 -0.000 0.000 0.284 14 V C -0.454 175.661 176.094 0.035 0.000 1.018 14 V CA -0.540 61.782 62.300 0.037 0.000 0.841 14 V CB 1.273 33.118 31.823 0.036 0.000 0.991 14 V HN 0.659 nan 8.190 nan 0.000 0.437 15 L N 5.433 126.673 121.223 0.029 0.000 2.349 15 L HA 0.650 4.989 4.340 -0.000 0.000 0.275 15 L C 0.154 177.038 176.870 0.023 0.000 1.115 15 L CA -0.027 54.830 54.840 0.027 0.000 0.820 15 L CB 1.241 43.314 42.059 0.024 0.000 1.135 15 L HN 0.855 nan 8.230 nan 0.000 0.445 16 C N 1.203 120.518 119.300 0.026 0.000 3.241 16 C HA 0.662 5.122 4.460 -0.000 0.000 0.312 16 C C -0.170 174.837 174.990 0.029 0.000 1.350 16 C CA -0.175 58.858 59.018 0.025 0.000 1.415 16 C CB 2.550 30.308 27.740 0.031 0.000 1.770 16 C HN 0.851 nan 8.230 nan 0.000 0.466 17 T N 2.451 117.025 114.554 0.033 0.000 2.829 17 T HA 0.780 5.130 4.350 -0.000 0.000 0.280 17 T C -0.437 174.296 174.700 0.056 0.000 0.999 17 T CA -0.155 61.968 62.100 0.038 0.000 0.983 17 T CB 1.472 70.356 68.868 0.025 0.000 0.968 17 T HN 1.068 nan 8.240 nan 0.000 0.446 18 A N 3.850 126.698 122.820 0.047 0.000 2.413 18 A HA 0.817 5.137 4.320 -0.000 0.000 0.307 18 A C -2.009 175.598 177.584 0.038 0.000 1.087 18 A CA -1.794 50.269 52.037 0.043 0.000 0.750 18 A CB 1.277 20.293 19.000 0.025 0.000 1.296 18 A HN 0.518 nan 8.150 nan 0.000 0.423 19 P HA 0.013 nan 4.420 nan 0.000 0.223 19 P C -0.355 176.967 177.300 0.037 0.000 1.151 19 P CA 1.617 64.737 63.100 0.033 0.000 0.787 19 P CB -0.145 31.563 31.700 0.013 0.000 0.788 20 D N -3.474 116.937 120.400 0.019 0.000 2.725 20 D HA 0.121 4.761 4.640 -0.000 0.000 0.292 20 D C 0.263 176.559 176.300 -0.005 0.000 1.288 20 D CA -0.673 53.332 54.000 0.008 0.000 0.784 20 D CB 0.091 40.892 40.800 0.002 0.000 1.308 20 D HN -0.389 nan 8.370 nan 0.000 0.429 21 E N 0.008 120.199 120.200 -0.015 0.000 2.072 21 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 21 E C 1.999 178.588 176.600 -0.019 0.000 0.985 21 E CA 1.832 58.221 56.400 -0.018 0.000 0.801 21 E CB -0.348 29.337 29.700 -0.027 0.000 0.750 21 E HN 0.500 nan 8.360 nan 0.000 0.452 22 A N 0.352 123.159 122.820 -0.021 0.000 1.858 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 22 A C 2.391 179.956 177.584 -0.030 0.000 1.190 22 A CA 2.152 54.175 52.037 -0.024 0.000 0.617 22 A CB -1.122 17.864 19.000 -0.024 0.000 0.827 22 A HN 0.263 nan 8.150 nan 0.000 0.443 23 T N 0.280 114.816 114.554 -0.030 0.000 2.708 23 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 23 T C 2.243 176.919 174.700 -0.040 0.000 1.037 23 T CA 1.772 63.848 62.100 -0.040 0.000 1.146 23 T CB -0.540 68.307 68.868 -0.034 0.000 0.865 23 T HN 0.616 nan 8.240 nan 0.000 0.435 24 A N 1.222 124.029 122.820 -0.023 0.000 1.883 24 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 24 A C 2.278 179.849 177.584 -0.022 0.000 1.186 24 A CA 1.904 53.932 52.037 -0.016 0.000 0.624 24 A CB -0.824 18.175 19.000 -0.003 0.000 0.822 24 A HN 0.539 nan 8.150 nan 0.000 0.444 25 Q N -0.845 118.942 119.800 -0.022 0.000 2.096 25 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 25 Q C 1.682 177.662 176.000 -0.032 0.000 0.982 25 Q CA 1.663 57.453 55.803 -0.021 0.000 0.850 25 Q CB -0.191 28.536 28.738 -0.018 0.000 0.901 25 Q HN 0.635 nan 8.270 nan 0.000 0.422 26 D N 0.092 120.464 120.400 -0.047 0.000 2.097 26 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 26 D C 1.674 177.915 176.300 -0.097 0.000 0.989 26 D CA 0.714 54.673 54.000 -0.067 0.000 0.827 26 D CB -0.146 40.607 40.800 -0.077 0.000 0.966 26 D HN 0.083 nan 8.370 nan 0.000 0.456 27 L N 0.572 121.727 121.223 -0.113 0.000 2.046 27 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 27 L C 2.064 178.890 176.870 -0.073 0.000 1.077 27 L CA 1.865 56.619 54.840 -0.142 0.000 0.747 27 L CB -0.759 41.234 42.059 -0.110 0.000 0.896 27 L HN 0.003 nan 8.230 nan 0.000 0.432 28 A N -0.610 122.188 122.820 -0.038 0.000 1.902 28 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 28 A C 2.448 180.025 177.584 -0.011 0.000 1.181 28 A CA 1.768 53.798 52.037 -0.011 0.000 0.623 28 A CB -1.153 17.847 19.000 0.001 0.000 0.818 28 A HN 0.560 nan 8.150 nan 0.000 0.443 29 A N -0.452 122.355 122.820 -0.021 0.000 1.933 29 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 29 A C 2.127 179.702 177.584 -0.014 0.000 1.175 29 A CA 1.916 53.944 52.037 -0.014 0.000 0.628 29 A CB -0.395 18.594 19.000 -0.019 0.000 0.814 29 A HN 0.542 nan 8.150 nan 0.000 0.444 30 K N -0.412 119.971 120.400 -0.028 0.000 2.001 30 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 30 K C 2.019 178.633 176.600 0.024 0.000 1.048 30 K CA 1.717 58.000 56.287 -0.006 0.000 0.932 30 K CB -0.414 32.056 32.500 -0.051 0.000 0.715 30 K HN 0.491 nan 8.250 nan 0.000 0.437 31 V N -0.516 119.411 119.914 0.021 0.000 2.515 31 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 31 V C 1.986 178.079 176.094 -0.001 0.000 1.058 31 V CA 1.361 63.678 62.300 0.028 0.000 1.064 31 V CB -0.752 31.092 31.823 0.036 0.000 0.675 31 V HN 0.193 nan 8.190 nan 0.000 0.461 32 L N 0.811 122.031 121.223 -0.006 0.000 2.046 32 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 32 L C 3.065 179.919 176.870 -0.028 0.000 1.077 32 L CA 1.822 56.650 54.840 -0.020 0.000 0.747 32 L CB -0.906 41.151 42.059 -0.002 0.000 0.896 32 L HN 0.428 nan 8.230 nan 0.000 0.432 33 A N -0.213 122.600 122.820 -0.012 0.000 1.902 33 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 33 A C 2.025 179.601 177.584 -0.014 0.000 1.181 33 A CA 1.504 53.535 52.037 -0.010 0.000 0.623 33 A CB -0.420 18.581 19.000 0.001 0.000 0.818 33 A HN 0.473 nan 8.150 nan 0.000 0.443 34 E N -0.185 120.011 120.200 -0.005 0.000 2.511 34 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 34 E C -0.463 176.121 176.600 -0.028 0.000 1.066 34 E CA -0.004 56.394 56.400 -0.003 0.000 0.871 34 E CB -0.090 29.622 29.700 0.021 0.000 0.863 34 E HN 0.428 nan 8.360 nan 0.000 0.520 35 K N 0.269 120.630 120.400 -0.065 0.000 3.148 35 K HA -0.202 4.118 4.320 -0.000 0.000 0.267 35 K C 0.479 176.963 176.600 -0.193 0.000 0.996 35 K CA 0.292 56.494 56.287 -0.142 0.000 0.737 35 K CB -1.520 30.892 32.500 -0.146 0.000 1.308 35 K HN 0.298 nan 8.250 nan 0.000 0.470 36 L N -1.160 119.998 121.223 -0.108 0.000 2.590 36 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 36 L C 0.843 177.663 176.870 -0.084 0.000 1.099 36 L CA 0.289 55.089 54.840 -0.066 0.000 0.872 36 L CB 0.449 42.523 42.059 0.023 0.000 1.088 36 L HN 0.334 nan 8.230 nan 0.000 0.479 37 A N -0.907 121.850 122.820 -0.105 0.000 2.539 37 A HA 0.755 5.074 4.320 -0.000 0.000 0.296 37 A C 0.288 177.798 177.584 -0.123 0.000 1.073 37 A CA 0.106 52.096 52.037 -0.078 0.000 0.700 37 A CB 1.438 20.431 19.000 -0.012 0.000 1.296 37 A HN -0.009 nan 8.150 nan 0.000 0.405 38 A N -0.153 122.589 122.820 -0.129 0.000 1.943 38 A HA 0.428 4.747 4.320 -0.000 0.000 0.213 38 A C 0.957 178.568 177.584 0.046 0.000 1.181 38 A CA 1.319 53.239 52.037 -0.195 0.000 0.653 38 A CB -0.540 18.212 19.000 -0.413 0.000 0.833 38 A HN 1.872 nan 8.150 nan 0.000 0.451 39 C N -1.622 117.761 119.300 0.138 0.000 2.985 39 C HA 0.760 5.220 4.460 -0.000 0.000 0.314 39 C C -0.652 174.412 174.990 0.124 0.000 1.215 39 C CA -0.115 59.026 59.018 0.205 0.000 1.414 39 C CB 0.966 28.907 27.740 0.335 0.000 1.842 39 C HN 0.872 nan 8.230 nan 0.000 0.477 40 A N 3.257 126.134 122.820 0.095 0.000 2.371 40 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 40 A C -0.390 177.228 177.584 0.057 0.000 1.068 40 A CA -0.219 51.858 52.037 0.067 0.000 0.744 40 A CB 1.457 20.484 19.000 0.045 0.000 1.239 40 A HN 0.889 nan 8.150 nan 0.000 0.435 41 T N 2.741 117.324 114.554 0.048 0.000 2.792 41 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 41 T C -0.656 174.060 174.700 0.026 0.000 0.990 41 T CA -0.126 61.994 62.100 0.035 0.000 0.960 41 T CB 0.424 69.312 68.868 0.033 0.000 0.939 41 T HN 0.454 nan 8.240 nan 0.000 0.439 42 L N 4.470 125.704 121.223 0.019 0.000 2.333 42 L HA 0.610 4.949 4.340 -0.000 0.000 0.280 42 L C -0.563 176.314 176.870 0.011 0.000 1.004 42 L CA -0.841 54.008 54.840 0.015 0.000 0.820 42 L CB 1.690 43.754 42.059 0.009 0.000 1.247 42 L HN 0.539 nan 8.230 nan 0.000 0.416 43 I N 5.538 126.117 120.570 0.014 0.000 2.371 43 I HA 0.314 4.484 4.170 -0.000 0.000 0.282 43 I C -2.053 174.072 176.117 0.013 0.000 1.031 43 I CA -1.634 59.673 61.300 0.013 0.000 1.180 43 I CB 1.551 39.562 38.000 0.018 0.000 1.336 43 I HN 0.352 nan 8.210 nan 0.000 0.467 44 P HA 0.269 nan 4.420 nan 0.000 0.278 44 P C 0.606 177.902 177.300 -0.007 0.000 1.266 44 P CA -0.023 63.073 63.100 -0.008 0.000 0.807 44 P CB 1.334 33.015 31.700 -0.031 0.000 1.094 45 G N -1.146 107.642 108.800 -0.019 0.000 2.136 45 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.242 45 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.242 45 G C 0.405 175.384 174.900 0.130 0.000 0.989 45 G CA 0.134 45.219 45.100 -0.026 0.000 0.682 45 G HN 0.848 nan 8.290 nan 0.000 0.522 46 A N -0.698 122.205 122.820 0.138 0.000 2.313 46 A HA 0.780 5.100 4.320 -0.000 0.000 0.261 46 A C 0.560 178.264 177.584 0.200 0.000 1.090 46 A CA 0.962 53.082 52.037 0.138 0.000 0.807 46 A CB 0.733 19.788 19.000 0.091 0.000 1.055 46 A HN 0.759 nan 8.150 nan 0.000 0.492 47 T N 1.254 115.876 114.554 0.114 0.000 2.812 47 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 47 T C -0.405 174.318 174.700 0.039 0.000 0.990 47 T CA -0.111 62.011 62.100 0.036 0.000 0.960 47 T CB 1.043 69.900 68.868 -0.018 0.000 0.948 47 T HN 0.539 nan 8.240 nan 0.000 0.438 48 S N 2.985 118.714 115.700 0.048 0.000 2.454 48 S HA 0.703 5.173 4.470 -0.000 0.000 0.306 48 S C -0.850 173.810 174.600 0.099 0.000 1.100 48 S CA -0.642 57.625 58.200 0.112 0.000 1.087 48 S CB 0.584 63.890 63.200 0.177 0.000 1.019 48 S HN 0.417 nan 8.310 nan 0.000 0.480 49 L N 4.242 125.526 121.223 0.101 0.000 2.346 49 L HA 0.769 5.108 4.340 -0.000 0.000 0.274 49 L C -0.880 176.068 176.870 0.131 0.000 1.007 49 L CA -0.611 54.217 54.840 -0.020 0.000 0.818 49 L CB 1.135 43.151 42.059 -0.071 0.000 1.284 49 L HN 0.798 nan 8.230 nan 0.000 0.424 50 Y N -0.020 120.240 120.300 -0.067 0.000 2.687 50 Y HA 0.516 5.065 4.550 -0.000 0.000 0.338 50 Y C -1.778 174.088 175.900 -0.058 0.000 1.189 50 Y CA -1.608 56.498 58.100 0.009 0.000 1.097 50 Y CB 0.439 38.946 38.460 0.078 0.000 1.342 50 Y HN 0.323 nan 8.280 nan 0.000 0.461 51 Y N 1.232 121.666 120.300 0.224 0.000 2.316 51 Y HA 0.352 4.901 4.550 -0.000 0.000 0.331 51 Y C -0.720 175.399 175.900 0.365 0.000 1.083 51 Y CA 0.078 58.281 58.100 0.170 0.000 1.206 51 Y CB 0.939 39.454 38.460 0.092 0.000 1.195 51 Y HN 0.711 nan 8.280 nan 0.000 0.497 52 W N 4.181 125.602 121.300 0.202 0.000 2.683 52 W HA 0.347 5.007 4.660 -0.000 0.000 0.329 52 W C -0.319 176.274 176.519 0.124 0.000 1.037 52 W CA -1.037 56.425 57.345 0.194 0.000 1.232 52 W CB 1.029 30.625 29.460 0.226 0.000 1.390 52 W HN 0.519 nan 8.180 nan 0.000 0.465 53 E N 3.406 123.358 120.200 -0.413 0.000 2.122 53 E HA -0.267 4.082 4.350 -0.000 0.000 0.198 53 E C 1.075 177.640 176.600 -0.057 0.000 1.352 53 E CA 1.981 58.190 56.400 -0.319 0.000 0.705 53 E CB -1.025 28.427 29.700 -0.412 0.000 1.084 53 E HN 1.074 nan 8.360 nan 0.000 0.337 54 G N -0.501 108.314 108.800 0.025 0.000 2.234 54 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 54 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 54 G C 0.293 175.328 174.900 0.226 0.000 0.997 54 G CA 0.659 45.809 45.100 0.084 0.000 0.623 54 G HN 0.400 nan 8.290 nan 0.000 0.514 55 K N -0.097 120.449 120.400 0.244 0.000 2.395 55 K HA 0.790 5.110 4.320 -0.000 0.000 0.247 55 K C -0.277 176.280 176.600 -0.072 0.000 0.973 55 K CA -1.082 55.312 56.287 0.180 0.000 0.828 55 K CB 1.361 33.902 32.500 0.068 0.000 1.272 55 K HN 0.315 nan 8.250 nan 0.000 0.439 56 L N 3.120 124.112 121.223 -0.385 0.000 2.462 56 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 56 L C -0.639 175.971 176.870 -0.433 0.000 1.166 56 L CA 1.060 55.476 54.840 -0.707 0.000 0.880 56 L CB 0.144 41.855 42.059 -0.580 0.000 1.142 56 L HN 0.616 nan 8.230 nan 0.000 0.473 57 E N 4.642 124.503 120.200 -0.565 0.000 2.227 57 E HA 0.382 4.732 4.350 -0.000 0.000 0.268 57 E C -1.293 174.979 176.600 -0.548 0.000 0.907 57 E CA -0.613 55.460 56.400 -0.545 0.000 0.786 57 E CB 2.209 31.482 29.700 -0.711 0.000 1.191 57 E HN 0.582 nan 8.360 nan 0.000 0.411 58 Q N 1.962 121.550 119.800 -0.353 0.000 2.263 58 Q HA 0.294 4.634 4.340 -0.000 0.000 0.266 58 Q C -1.354 174.517 176.000 -0.216 0.000 1.002 58 Q CA -0.402 55.242 55.803 -0.264 0.000 0.790 58 Q CB 1.520 30.124 28.738 -0.224 0.000 1.272 58 Q HN 0.340 nan 8.270 nan 0.000 0.435 59 E N 2.655 122.758 120.200 -0.163 0.000 2.390 59 E HA 0.218 4.567 4.350 -0.000 0.000 0.277 59 E C -1.343 175.180 176.600 -0.128 0.000 0.939 59 E CA -0.632 55.690 56.400 -0.130 0.000 0.769 59 E CB 1.374 31.079 29.700 0.008 0.000 1.251 59 E HN 0.591 nan 8.360 nan 0.000 0.450 60 Y N 1.058 121.368 120.300 0.017 0.000 2.480 60 Y HA 0.065 4.614 4.550 -0.000 0.000 0.338 60 Y C 1.187 177.103 175.900 0.027 0.000 1.220 60 Y CA 0.589 58.700 58.100 0.018 0.000 1.430 60 Y CB 0.728 39.193 38.460 0.008 0.000 1.311 60 Y HN 0.216 nan 8.280 nan 0.000 0.575 61 E N 0.835 121.164 120.200 0.216 0.000 2.449 61 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 61 E C -1.588 175.070 176.600 0.097 0.000 0.992 61 E CA -0.926 55.548 56.400 0.125 0.000 0.807 61 E CB 2.292 32.049 29.700 0.095 0.000 1.350 61 E HN 0.238 nan 8.360 nan 0.000 0.462 62 V N 1.554 121.505 119.914 0.062 0.000 2.370 62 V HA 0.204 4.324 4.120 -0.000 0.000 0.283 62 V C -0.152 175.966 176.094 0.040 0.000 1.023 62 V CA -0.767 61.557 62.300 0.041 0.000 0.857 62 V CB 1.326 33.164 31.823 0.025 0.000 0.985 62 V HN 0.485 nan 8.190 nan 0.000 0.443 63 Q N 5.036 124.858 119.800 0.037 0.000 2.314 63 Q HA 0.496 4.836 4.340 -0.000 0.000 0.257 63 Q C -0.637 175.380 176.000 0.029 0.000 0.975 63 Q CA 0.267 56.090 55.803 0.034 0.000 0.933 63 Q CB 1.037 29.796 28.738 0.034 0.000 1.195 63 Q HN 0.715 nan 8.270 nan 0.000 0.426 64 M N 4.538 124.156 119.600 0.029 0.000 2.318 64 M HA 0.476 4.955 4.480 -0.000 0.000 0.347 64 M C -0.527 175.792 176.300 0.031 0.000 1.175 64 M CA -0.438 54.879 55.300 0.029 0.000 1.075 64 M CB 1.223 33.841 32.600 0.029 0.000 1.614 64 M HN 0.513 nan 8.290 nan 0.000 0.456 65 I N 4.458 125.049 120.570 0.034 0.000 2.468 65 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 65 I C -1.090 175.057 176.117 0.050 0.000 1.038 65 I CA -0.435 60.889 61.300 0.040 0.000 1.083 65 I CB 1.311 39.334 38.000 0.037 0.000 1.223 65 I HN 0.564 nan 8.210 nan 0.000 0.443 66 L N 6.097 127.351 121.223 0.051 0.000 2.309 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.282 66 L C -0.286 176.627 176.870 0.071 0.000 1.036 66 L CA -0.739 54.136 54.840 0.058 0.000 0.806 66 L CB 1.641 43.727 42.059 0.046 0.000 1.220 66 L HN 0.472 nan 8.230 nan 0.000 0.429 67 K N 1.616 122.069 120.400 0.089 0.000 2.394 67 K HA 0.608 4.927 4.320 -0.000 0.000 0.260 67 K C -0.579 176.062 176.600 0.068 0.000 0.967 67 K CA -0.260 56.099 56.287 0.118 0.000 0.855 67 K CB 2.189 34.818 32.500 0.215 0.000 1.101 67 K HN 0.534 nan 8.250 nan 0.000 0.433 68 T N 0.205 114.789 114.554 0.049 0.000 2.647 68 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 68 T C -1.009 173.707 174.700 0.026 0.000 1.126 68 T CA -0.534 61.569 62.100 0.006 0.000 1.040 68 T CB 1.263 70.143 68.868 0.019 0.000 1.472 68 T HN 0.630 nan 8.240 nan 0.000 0.500 69 T N -1.029 113.555 114.554 0.051 0.000 2.948 69 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 69 T C 1.308 176.051 174.700 0.072 0.000 1.019 69 T CA -0.124 62.016 62.100 0.066 0.000 1.013 69 T CB 1.070 69.982 68.868 0.074 0.000 1.117 69 T HN 0.394 nan 8.240 nan 0.000 0.533 70 V N 1.066 121.002 119.914 0.036 0.000 2.490 70 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 70 V C 2.482 178.567 176.094 -0.014 0.000 1.061 70 V CA 2.471 64.780 62.300 0.015 0.000 1.064 70 V CB -1.038 30.789 31.823 0.005 0.000 0.670 70 V HN 1.018 nan 8.190 nan 0.000 0.461 71 S N -0.896 114.775 115.700 -0.048 0.000 2.440 71 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 71 S C 1.514 175.935 174.600 -0.297 0.000 1.010 71 S CA 1.327 59.416 58.200 -0.185 0.000 0.972 71 S CB -0.377 62.659 63.200 -0.273 0.000 0.774 71 S HN 0.817 nan 8.310 nan 0.000 0.501 72 H N -0.389 118.666 119.070 -0.025 0.000 2.755 72 H HA 0.216 4.772 4.556 -0.000 0.000 0.273 72 H C 1.972 177.292 175.328 -0.013 0.000 1.055 72 H CA 0.080 56.114 56.048 -0.023 0.000 1.191 72 H CB 0.133 29.874 29.762 -0.035 0.000 1.536 72 H HN 0.488 nan 8.280 nan 0.000 0.529 73 Q N 1.764 121.602 119.800 0.063 0.000 2.002 73 Q HA -0.223 4.116 4.340 -0.000 0.000 0.204 73 Q C 2.237 178.256 176.000 0.031 0.000 0.988 73 Q CA 1.853 57.682 55.803 0.044 0.000 0.843 73 Q CB 0.126 28.880 28.738 0.027 0.000 0.908 73 Q HN 0.407 nan 8.270 nan 0.000 0.420 74 Q N -0.447 119.360 119.800 0.012 0.000 2.077 74 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 74 Q C 1.950 177.959 176.000 0.015 0.000 0.989 74 Q CA 1.952 57.759 55.803 0.007 0.000 0.853 74 Q CB -0.318 28.415 28.738 -0.008 0.000 0.907 74 Q HN 0.543 nan 8.270 nan 0.000 0.418 75 A N 0.742 123.575 122.820 0.021 0.000 1.929 75 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 75 A C 2.048 179.658 177.584 0.042 0.000 1.176 75 A CA 0.877 52.932 52.037 0.030 0.000 0.628 75 A CB -0.719 18.305 19.000 0.040 0.000 0.816 75 A HN 0.544 nan 8.150 nan 0.000 0.444 76 L N -0.813 120.444 121.223 0.056 0.000 1.990 76 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 76 L C 2.427 179.324 176.870 0.046 0.000 1.072 76 L CA 1.733 56.605 54.840 0.053 0.000 0.755 76 L CB -0.383 41.708 42.059 0.054 0.000 0.889 76 L HN 0.336 nan 8.230 nan 0.000 0.432 77 L N 0.060 121.304 121.223 0.036 0.000 2.042 77 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 77 L C 2.507 179.393 176.870 0.026 0.000 1.076 77 L CA 1.766 56.623 54.840 0.028 0.000 0.749 77 L CB -0.823 41.248 42.059 0.019 0.000 0.893 77 L HN 0.294 nan 8.230 nan 0.000 0.432 78 E N -1.806 118.406 120.200 0.021 0.000 2.106 78 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 78 E C 2.372 178.977 176.600 0.009 0.000 0.984 78 E CA 1.419 57.826 56.400 0.011 0.000 0.806 78 E CB -0.397 29.305 29.700 0.003 0.000 0.750 78 E HN 0.584 nan 8.360 nan 0.000 0.458 79 C N 0.763 120.076 119.300 0.022 0.000 2.453 79 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 79 C C 2.560 177.607 174.990 0.095 0.000 1.262 79 C CA 0.507 59.542 59.018 0.028 0.000 1.718 79 C CB -0.967 26.811 27.740 0.063 0.000 2.031 79 C HN 0.353 nan 8.230 nan 0.000 0.480 80 L N 1.049 122.340 121.223 0.114 0.000 2.079 80 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 80 L C 2.716 179.665 176.870 0.131 0.000 1.081 80 L CA 2.185 57.110 54.840 0.142 0.000 0.752 80 L CB -0.747 41.366 42.059 0.091 0.000 0.896 80 L HN 0.437 nan 8.230 nan 0.000 0.433 81 K N -0.182 120.261 120.400 0.073 0.000 2.057 81 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 81 K C 2.239 178.884 176.600 0.074 0.000 1.049 81 K CA 1.652 57.975 56.287 0.060 0.000 0.931 81 K CB -0.011 32.503 32.500 0.023 0.000 0.714 81 K HN 0.093 nan 8.250 nan 0.000 0.440 82 S N -0.146 115.566 115.700 0.020 0.000 2.368 82 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 82 S C 1.617 176.200 174.600 -0.029 0.000 1.030 82 S CA 1.385 59.560 58.200 -0.042 0.000 0.999 82 S CB -0.368 62.748 63.200 -0.140 0.000 0.844 82 S HN 0.489 nan 8.310 nan 0.000 0.459 83 H N -0.894 118.200 119.070 0.040 0.000 2.462 83 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 83 H C 0.879 176.220 175.328 0.022 0.000 1.049 83 H CA 0.677 56.739 56.048 0.023 0.000 1.334 83 H CB 0.039 29.814 29.762 0.022 0.000 1.404 83 H HN 0.376 nan 8.280 nan 0.000 0.544 84 H N 1.897 121.025 119.070 0.096 0.000 2.964 84 H HA -0.025 4.531 4.556 -0.000 0.000 0.328 84 H C -1.412 173.898 175.328 -0.030 0.000 1.030 84 H CA -1.706 54.365 56.048 0.039 0.000 1.445 84 H CB 0.987 30.780 29.762 0.052 0.000 1.449 84 H HN 0.073 nan 8.280 nan 0.000 0.581 85 P HA -0.207 nan 4.420 nan 0.000 0.218 85 P C -0.141 176.790 177.300 -0.616 0.000 1.146 85 P CA 1.672 64.442 63.100 -0.550 0.000 0.813 85 P CB 0.107 31.361 31.700 -0.744 0.000 0.778 86 Y N -2.166 118.212 120.300 0.129 0.000 2.682 86 Y HA 0.282 4.832 4.550 -0.000 0.000 0.251 86 Y C 0.553 176.604 175.900 0.252 0.000 1.172 86 Y CA -0.572 57.657 58.100 0.214 0.000 1.186 86 Y CB -0.262 38.319 38.460 0.201 0.000 1.216 86 Y HN -0.212 nan 8.280 nan 0.000 0.540 87 Q N 0.113 120.133 119.800 0.368 0.000 2.435 87 Q HA -0.197 4.142 4.340 -0.000 0.000 0.286 87 Q C -0.230 175.818 176.000 0.080 0.000 1.229 87 Q CA 1.480 57.402 55.803 0.199 0.000 0.884 87 Q CB -2.171 26.635 28.738 0.114 0.000 1.245 87 Q HN 0.303 nan 8.270 nan 0.000 0.488 88 T N 0.291 114.801 114.554 -0.073 0.000 3.624 88 T HA 0.245 4.594 4.350 -0.000 0.000 0.244 88 T C -2.417 171.852 174.700 -0.718 0.000 1.063 88 T CA -0.882 61.064 62.100 -0.257 0.000 1.252 88 T CB 0.745 69.603 68.868 -0.017 0.000 1.021 88 T HN 0.106 nan 8.240 nan 0.000 0.590 89 P HA 0.076 nan 4.420 nan 0.000 0.265 89 P C -0.066 177.104 177.300 -0.216 0.000 1.193 89 P CA -0.004 62.809 63.100 -0.478 0.000 0.765 89 P CB 0.999 32.594 31.700 -0.174 0.000 0.823 90 E N 2.722 122.845 120.200 -0.128 0.000 2.053 90 E HA 0.086 4.436 4.350 -0.000 0.000 0.297 90 E C -0.613 175.966 176.600 -0.036 0.000 1.173 90 E CA -0.302 56.057 56.400 -0.068 0.000 1.219 90 E CB -0.373 29.300 29.700 -0.045 0.000 1.103 90 E HN 0.238 nan 8.360 nan 0.000 0.476 91 L N 5.591 126.791 121.223 -0.038 0.000 2.305 91 L HA 0.476 4.815 4.340 -0.000 0.000 0.284 91 L C -1.455 175.413 176.870 -0.004 0.000 1.013 91 L CA -0.712 54.119 54.840 -0.014 0.000 0.819 91 L CB 0.965 43.014 42.059 -0.016 0.000 1.227 91 L HN 0.439 nan 8.230 nan 0.000 0.417 92 L N 5.692 126.919 121.223 0.006 0.000 2.436 92 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 92 L C -0.648 176.233 176.870 0.017 0.000 0.974 92 L CA -0.837 54.008 54.840 0.010 0.000 0.826 92 L CB 2.440 44.506 42.059 0.011 0.000 1.291 92 L HN 0.194 nan 8.230 nan 0.000 0.406 93 V N 4.339 124.264 119.914 0.018 0.000 2.370 93 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 93 V C 0.046 176.155 176.094 0.024 0.000 1.023 93 V CA -0.379 61.935 62.300 0.023 0.000 0.857 93 V CB 1.695 33.531 31.823 0.021 0.000 0.985 93 V HN 0.488 nan 8.190 nan 0.000 0.443 94 L N 7.885 129.125 121.223 0.028 0.000 2.295 94 L HA 0.532 4.871 4.340 -0.000 0.000 0.285 94 L C -2.108 174.782 176.870 0.033 0.000 1.035 94 L CA -1.709 53.148 54.840 0.029 0.000 0.806 94 L CB 1.867 43.944 42.059 0.030 0.000 1.214 94 L HN 0.426 nan 8.230 nan 0.000 0.426 95 P HA 0.213 nan 4.420 nan 0.000 0.277 95 P C -0.901 176.424 177.300 0.042 0.000 1.240 95 P CA -0.329 62.791 63.100 0.035 0.000 0.798 95 P CB 1.793 33.511 31.700 0.030 0.000 0.979 96 V N 2.099 122.042 119.914 0.048 0.000 2.495 96 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 96 V C 1.439 177.573 176.094 0.065 0.000 1.031 96 V CA -0.138 62.197 62.300 0.059 0.000 0.871 96 V CB 1.456 33.318 31.823 0.065 0.000 0.988 96 V HN 0.754 nan 8.190 nan 0.000 0.432 97 T N -0.097 114.506 114.554 0.082 0.000 3.037 97 T HA 0.195 4.544 4.350 -0.000 0.000 0.251 97 T C 0.297 175.095 174.700 0.164 0.000 1.079 97 T CA 0.453 62.610 62.100 0.095 0.000 1.067 97 T CB -0.120 68.794 68.868 0.076 0.000 0.948 97 T HN 0.720 nan 8.240 nan 0.000 0.496 98 H N -0.751 118.343 119.070 0.039 0.000 3.087 98 H HA 0.557 5.113 4.556 -0.000 0.000 0.348 98 H C -0.809 174.555 175.328 0.061 0.000 1.092 98 H CA -0.350 55.725 56.048 0.045 0.000 1.285 98 H CB 1.474 31.257 29.762 0.034 0.000 1.875 98 H HN 0.308 nan 8.280 nan 0.000 0.512 99 G N 2.894 111.489 108.800 -0.342 0.000 2.542 99 G HA2 0.343 4.303 3.960 -0.000 0.000 0.311 99 G HA3 0.343 4.303 3.960 -0.000 0.000 0.311 99 G C -1.094 173.620 174.900 -0.310 0.000 1.298 99 G CA -0.894 44.118 45.100 -0.146 0.000 0.973 99 G HN 0.767 nan 8.290 nan 0.000 0.487 100 D N 0.739 121.107 120.400 -0.053 0.000 2.488 100 D HA 0.159 4.799 4.640 -0.000 0.000 0.238 100 D C 1.748 178.077 176.300 0.048 0.000 1.138 100 D CA 0.461 54.471 54.000 0.016 0.000 0.873 100 D CB 0.915 41.772 40.800 0.095 0.000 1.183 100 D HN 0.201 nan 8.370 nan 0.000 0.458 101 T N 2.522 117.093 114.554 0.029 0.000 2.684 101 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 101 T C 1.132 175.874 174.700 0.070 0.000 1.036 101 T CA 1.292 63.413 62.100 0.036 0.000 1.148 101 T CB -0.186 68.708 68.868 0.043 0.000 0.863 101 T HN 0.516 nan 8.240 nan 0.000 0.436 102 D N 0.118 120.575 120.400 0.094 0.000 2.117 102 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 102 D C 1.866 178.263 176.300 0.163 0.000 0.987 102 D CA 1.074 55.138 54.000 0.107 0.000 0.829 102 D CB -0.393 40.461 40.800 0.090 0.000 0.961 102 D HN 0.419 nan 8.370 nan 0.000 0.460 103 Y N 2.050 122.396 120.300 0.076 0.000 2.165 103 Y HA -0.196 4.353 4.550 -0.000 0.000 0.286 103 Y C 2.257 178.275 175.900 0.197 0.000 1.155 103 Y CA 1.273 59.452 58.100 0.132 0.000 1.164 103 Y CB -0.463 38.038 38.460 0.070 0.000 0.978 103 Y HN -0.094 nan 8.280 nan 0.000 0.513 104 L N -1.065 120.161 121.223 0.004 0.000 2.083 104 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 104 L C 2.495 179.316 176.870 -0.082 0.000 1.083 104 L CA 1.412 56.192 54.840 -0.099 0.000 0.752 104 L CB -0.861 41.185 42.059 -0.021 0.000 0.899 104 L HN 0.148 nan 8.230 nan 0.000 0.433 105 S N -0.585 115.112 115.700 -0.005 0.000 2.359 105 S HA -0.250 4.219 4.470 -0.000 0.000 0.224 105 S C 1.531 176.130 174.600 -0.003 0.000 1.035 105 S CA 1.685 59.886 58.200 0.002 0.000 1.018 105 S CB -0.509 62.715 63.200 0.040 0.000 0.876 105 S HN 0.574 nan 8.310 nan 0.000 0.448 106 W N 2.111 123.334 121.300 -0.129 0.000 2.333 106 W HA -0.154 4.506 4.660 -0.000 0.000 0.316 106 W C 1.915 178.311 176.519 -0.206 0.000 1.215 106 W CA 1.094 58.353 57.345 -0.143 0.000 1.278 106 W CB -0.784 28.602 29.460 -0.122 0.000 1.154 106 W HN 0.213 nan 8.180 nan 0.000 0.486 107 L N 1.764 122.772 121.223 -0.358 0.000 1.990 107 L HA -0.329 4.011 4.340 -0.000 0.000 0.213 107 L C 2.289 178.857 176.870 -0.504 0.000 1.072 107 L CA 2.449 56.925 54.840 -0.607 0.000 0.755 107 L CB -1.334 40.448 42.059 -0.462 0.000 0.889 107 L HN 0.111 nan 8.230 nan 0.000 0.432 108 N N -0.802 117.716 118.700 -0.303 0.000 2.120 108 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 108 N C 1.738 177.112 175.510 -0.227 0.000 1.024 108 N CA 1.452 54.379 53.050 -0.206 0.000 0.852 108 N CB -0.150 38.269 38.487 -0.112 0.000 1.003 108 N HN 0.497 nan 8.380 nan 0.000 0.424 109 A N 0.888 123.557 122.820 -0.253 0.000 1.933 109 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 109 A C 2.318 179.722 177.584 -0.300 0.000 1.175 109 A CA 1.944 53.851 52.037 -0.215 0.000 0.628 109 A CB -0.626 18.283 19.000 -0.152 0.000 0.814 109 A HN 0.422 nan 8.150 nan 0.000 0.444 110 S N -1.322 114.060 115.700 -0.530 0.000 2.561 110 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 110 S C 0.617 174.972 174.600 -0.409 0.000 0.977 110 S CA -0.024 57.837 58.200 -0.565 0.000 0.926 110 S CB -0.519 62.041 63.200 -1.066 0.000 0.769 110 S HN 0.351 nan 8.310 nan 0.000 0.533 111 L N 0.000 121.005 121.223 -0.363 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.632 54.840 -0.347 0.000 0.813 111 L CB 0.000 41.743 42.059 -0.527 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502