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 3nff_1_E DATA FIRST_RESID 6 DATA SEQUENCE SIAIDSYQED PSVVVSNFFK GVRVPKDTEF QLYKKRKQDQ FVLHGENERL DATA SEQUENCE EYDGETDELT TKTNQYMVGL YDKQSGKINL YRAPVVTSKI VSK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.598 174.600 -0.003 0.000 1.055 6 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 7 I N 1.999 122.567 120.570 -0.004 0.000 2.261 7 I HA 0.443 4.612 4.170 -0.002 0.000 0.285 7 I C 1.055 177.170 176.117 -0.003 0.000 1.113 7 I CA -0.238 61.061 61.300 -0.003 0.000 1.377 7 I CB -0.908 37.090 38.000 -0.003 0.000 1.530 7 I HN 0.821 nan 8.210 nan 0.000 0.607 8 A N 5.434 128.253 122.820 -0.002 0.000 2.488 8 A HA 0.409 4.728 4.320 -0.002 0.000 0.249 8 A C 0.486 178.071 177.584 0.001 0.000 1.083 8 A CA -0.285 51.751 52.037 -0.002 0.000 0.768 8 A CB 0.154 19.153 19.000 -0.001 0.000 1.017 8 A HN 0.559 nan 8.150 nan 0.000 0.496 9 I N 2.122 122.692 120.570 0.000 0.000 2.710 9 I HA -0.022 4.147 4.170 -0.002 0.000 0.286 9 I C 0.982 177.109 176.117 0.016 0.000 1.181 9 I CA 0.237 61.542 61.300 0.009 0.000 1.430 9 I CB 0.604 38.605 38.000 0.002 0.000 1.367 9 I HN 0.811 nan 8.210 nan 0.000 0.577 10 D N 2.555 122.970 120.400 0.025 0.000 2.566 10 D HA 0.065 4.704 4.640 -0.002 0.000 0.253 10 D C 0.187 176.509 176.300 0.037 0.000 0.992 10 D CA 0.827 54.842 54.000 0.025 0.000 0.940 10 D CB 0.583 41.395 40.800 0.019 0.000 1.095 10 D HN 0.604 nan 8.370 nan 0.000 0.480 11 S N -1.424 114.309 115.700 0.055 0.000 2.570 11 S HA 0.541 5.010 4.470 -0.002 0.000 0.270 11 S C -1.497 173.188 174.600 0.142 0.000 1.149 11 S CA -0.911 57.334 58.200 0.075 0.000 0.837 11 S CB 2.217 65.441 63.200 0.040 0.000 1.124 11 S HN 0.120 nan 8.310 nan 0.000 0.465 12 Y N 0.858 121.155 120.300 -0.005 0.000 2.433 12 Y HA 0.674 5.223 4.550 -0.002 0.000 0.337 12 Y C -1.175 174.722 175.900 -0.006 0.000 1.026 12 Y CA -0.428 57.669 58.100 -0.006 0.000 1.037 12 Y CB 2.042 40.499 38.460 -0.006 0.000 1.245 12 Y HN 0.942 nan 8.280 nan 0.000 0.443 13 Q N 3.855 123.237 119.800 -0.696 0.000 2.322 13 Q HA 0.393 4.732 4.340 -0.002 0.000 0.265 13 Q C -0.413 175.060 176.000 -0.878 0.000 0.985 13 Q CA -0.207 55.238 55.803 -0.597 0.000 0.849 13 Q CB 1.941 30.513 28.738 -0.276 0.000 1.274 13 Q HN 0.840 nan 8.270 nan 0.000 0.449 14 E N 1.857 121.690 120.200 -0.612 0.000 2.075 14 E HA 0.023 4.372 4.350 -0.002 0.000 0.190 14 E C -0.458 176.036 176.600 -0.177 0.000 0.969 14 E CA 0.580 56.773 56.400 -0.346 0.000 0.815 14 E CB 0.383 30.003 29.700 -0.134 0.000 0.776 14 E HN 0.681 nan 8.360 nan 0.000 0.457 15 D N 2.374 122.687 120.400 -0.144 0.000 2.488 15 D HA 0.016 4.655 4.640 -0.002 0.000 0.238 15 D C -2.209 174.041 176.300 -0.084 0.000 1.138 15 D CA -0.675 53.273 54.000 -0.088 0.000 0.873 15 D CB 0.286 41.043 40.800 -0.071 0.000 1.183 15 D HN -0.041 nan 8.370 nan 0.000 0.458 16 P HA -0.042 nan 4.420 nan 0.000 0.261 16 P C 0.232 177.498 177.300 -0.056 0.000 1.183 16 P CA 0.286 63.354 63.100 -0.053 0.000 0.761 16 P CB 0.683 32.360 31.700 -0.040 0.000 0.785 17 S N 2.119 117.783 115.700 -0.058 0.000 3.730 17 S HA 0.136 4.605 4.470 -0.002 0.000 0.218 17 S C 0.478 175.045 174.600 -0.054 0.000 1.053 17 S CA -0.011 58.155 58.200 -0.056 0.000 0.878 17 S CB -0.290 62.873 63.200 -0.062 0.000 1.064 17 S HN 0.339 nan 8.310 nan 0.000 0.583 18 V N 2.747 122.628 119.914 -0.055 0.000 2.713 18 V HA 0.832 4.951 4.120 -0.002 0.000 0.307 18 V C -1.349 174.707 176.094 -0.064 0.000 1.052 18 V CA -0.601 61.663 62.300 -0.060 0.000 0.967 18 V CB 1.775 33.565 31.823 -0.056 0.000 1.019 18 V HN 0.451 nan 8.190 nan 0.000 0.459 19 V N 6.121 125.986 119.914 -0.083 0.000 2.398 19 V HA 0.352 4.471 4.120 -0.002 0.000 0.282 19 V C -0.173 175.850 176.094 -0.119 0.000 1.014 19 V CA -0.642 61.605 62.300 -0.088 0.000 0.838 19 V CB 1.258 33.034 31.823 -0.079 0.000 1.018 19 V HN 0.737 nan 8.190 nan 0.000 0.432 20 V N 3.258 123.110 119.914 -0.103 0.000 2.479 20 V HA 0.280 4.399 4.120 -0.002 0.000 0.281 20 V C 0.722 176.715 176.094 -0.169 0.000 1.031 20 V CA 0.505 62.734 62.300 -0.118 0.000 1.038 20 V CB 1.355 33.126 31.823 -0.086 0.000 0.981 20 V HN 0.850 nan 8.190 nan 0.000 0.478 21 S N 3.948 119.503 115.700 -0.242 0.000 2.454 21 S HA 0.468 4.937 4.470 -0.002 0.000 0.306 21 S C -0.292 174.006 174.600 -0.503 0.000 1.100 21 S CA -0.733 57.206 58.200 -0.436 0.000 1.087 21 S CB 0.762 63.590 63.200 -0.619 0.000 1.019 21 S HN 0.857 nan 8.310 nan 0.000 0.480 22 N N 3.996 122.403 118.700 -0.489 0.000 2.626 22 N HA 0.437 5.176 4.740 -0.002 0.000 0.242 22 N C -0.323 175.004 175.510 -0.306 0.000 1.005 22 N CA -0.394 52.474 53.050 -0.304 0.000 0.905 22 N CB 0.161 38.565 38.487 -0.139 0.000 1.128 22 N HN 0.444 nan 8.380 nan 0.000 0.512 23 F N 2.191 122.123 119.950 -0.030 0.000 2.213 23 F HA 0.431 4.957 4.527 -0.002 0.000 0.272 23 F C 0.573 176.466 175.800 0.155 0.000 1.095 23 F CA 0.132 58.142 58.000 0.018 0.000 1.128 23 F CB -0.172 38.721 39.000 -0.178 0.000 1.091 23 F HN 0.330 nan 8.300 nan 0.000 0.530 24 F N -2.548 117.554 119.950 0.253 0.000 2.817 24 F HA 0.517 5.042 4.527 -0.002 0.000 0.317 24 F C -1.048 174.818 175.800 0.110 0.000 1.168 24 F CA -2.129 55.951 58.000 0.133 0.000 0.911 24 F CB 0.840 39.904 39.000 0.106 0.000 1.337 24 F HN -0.373 nan 8.300 nan 0.000 0.464 25 K N 0.981 121.549 120.400 0.281 0.000 2.383 25 K HA 0.481 4.800 4.320 -0.002 0.000 0.286 25 K C 0.419 177.129 176.600 0.183 0.000 1.051 25 K CA 0.856 57.236 56.287 0.154 0.000 0.974 25 K CB 0.487 33.066 32.500 0.130 0.000 0.968 25 K HN 1.246 nan 8.250 nan 0.000 0.475 26 G N 1.785 110.607 108.800 0.036 0.000 2.370 26 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.268 26 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.268 26 G C -0.082 174.783 174.900 -0.059 0.000 1.122 26 G CA -0.238 44.881 45.100 0.032 0.000 0.963 26 G HN 0.411 nan 8.290 nan 0.000 0.500 27 V N -0.961 118.757 119.914 -0.326 0.000 2.775 27 V HA 0.541 4.660 4.120 -0.002 0.000 0.299 27 V C 1.045 177.011 176.094 -0.213 0.000 1.062 27 V CA -0.333 61.657 62.300 -0.518 0.000 1.063 27 V CB 1.234 32.637 31.823 -0.701 0.000 0.994 27 V HN 0.446 nan 8.190 nan 0.000 0.483 28 R N 2.125 122.533 120.500 -0.154 0.000 2.335 28 R HA 0.554 4.893 4.340 -0.002 0.000 0.302 28 R C -1.403 174.832 176.300 -0.108 0.000 1.147 28 R CA -0.339 55.714 56.100 -0.079 0.000 1.111 28 R CB 1.466 31.759 30.300 -0.011 0.000 1.122 28 R HN 0.633 nan 8.270 nan 0.000 0.557 29 V N 4.259 124.109 119.914 -0.107 0.000 2.313 29 V HA 0.312 4.431 4.120 -0.002 0.000 0.278 29 V C -1.598 174.496 176.094 0.001 0.000 1.017 29 V CA -1.735 60.525 62.300 -0.067 0.000 0.823 29 V CB 0.917 32.699 31.823 -0.068 0.000 1.010 29 V HN 0.579 nan 8.190 nan 0.000 0.443 30 P HA 0.304 nan 4.420 nan 0.000 0.277 30 P C 0.906 178.238 177.300 0.052 0.000 1.276 30 P CA -0.705 62.409 63.100 0.024 0.000 0.788 30 P CB 0.810 32.518 31.700 0.014 0.000 1.114 31 K N 0.267 120.690 120.400 0.039 0.000 2.137 31 K HA -0.108 4.211 4.320 -0.002 0.000 0.202 31 K C 1.228 177.860 176.600 0.055 0.000 1.052 31 K CA 1.601 57.915 56.287 0.046 0.000 0.961 31 K CB -0.854 31.662 32.500 0.027 0.000 0.741 31 K HN 0.308 nan 8.250 nan 0.000 0.452 32 D N 1.666 122.089 120.400 0.038 0.000 2.263 32 D HA -0.102 4.537 4.640 -0.002 0.000 0.208 32 D C 0.016 176.336 176.300 0.034 0.000 0.971 32 D CA 0.806 54.823 54.000 0.029 0.000 0.867 32 D CB 0.051 40.859 40.800 0.014 0.000 0.929 32 D HN 0.179 nan 8.370 nan 0.000 0.492 33 T N 0.448 115.033 114.554 0.051 0.000 2.750 33 T HA 0.070 4.419 4.350 -0.002 0.000 0.286 33 T C -0.532 174.226 174.700 0.097 0.000 0.911 33 T CA -0.224 61.890 62.100 0.023 0.000 1.130 33 T CB 0.288 69.142 68.868 -0.024 0.000 0.873 33 T HN 0.034 nan 8.240 nan 0.000 0.536 34 E N 4.215 124.426 120.200 0.018 0.000 2.167 34 E HA 0.349 4.698 4.350 -0.002 0.000 0.284 34 E C -0.647 175.968 176.600 0.026 0.000 1.016 34 E CA -0.245 56.206 56.400 0.085 0.000 0.817 34 E CB 0.705 30.431 29.700 0.044 0.000 1.080 34 E HN 0.570 nan 8.360 nan 0.000 0.397 35 F N 2.042 122.006 119.950 0.023 0.000 2.397 35 F HA 0.321 4.847 4.527 -0.001 0.000 0.331 35 F C 0.343 176.138 175.800 -0.009 0.000 1.090 35 F CA -0.713 57.305 58.000 0.030 0.000 1.065 35 F CB 1.296 40.321 39.000 0.040 0.000 1.184 35 F HN 0.260 nan 8.300 nan 0.000 0.499 36 Q N 2.719 122.602 119.800 0.138 0.000 2.321 36 Q HA 0.508 4.847 4.340 -0.002 0.000 0.270 36 Q C -1.372 174.512 176.000 -0.193 0.000 1.032 36 Q CA -0.660 55.098 55.803 -0.075 0.000 0.784 36 Q CB 2.563 31.249 28.738 -0.086 0.000 1.264 36 Q HN 0.492 nan 8.270 nan 0.000 0.448 37 L N 2.252 123.277 121.223 -0.330 0.000 2.360 37 L HA 0.561 4.900 4.340 -0.002 0.000 0.271 37 L C -1.617 174.919 176.870 -0.557 0.000 1.057 37 L CA -0.282 54.410 54.840 -0.247 0.000 0.803 37 L CB 0.750 42.747 42.059 -0.104 0.000 1.207 37 L HN 0.607 nan 8.230 nan 0.000 0.445 38 Y N 3.177 123.493 120.300 0.028 0.000 2.400 38 Y HA 0.337 4.886 4.550 -0.001 0.000 0.335 38 Y C -0.370 175.538 175.900 0.014 0.000 1.066 38 Y CA -0.797 57.315 58.100 0.020 0.000 1.285 38 Y CB 0.994 39.466 38.460 0.020 0.000 1.103 38 Y HN 0.466 nan 8.280 nan 0.000 0.490 39 K N 3.491 123.952 120.400 0.101 0.000 2.368 39 K HA 0.165 4.484 4.320 -0.002 0.000 0.282 39 K C -0.059 176.586 176.600 0.075 0.000 1.035 39 K CA -0.487 55.841 56.287 0.068 0.000 0.973 39 K CB 0.706 33.226 32.500 0.032 0.000 0.957 39 K HN 0.555 nan 8.250 nan 0.000 0.474 40 K N 3.825 124.260 120.400 0.059 0.000 2.350 40 K HA 0.036 4.355 4.320 -0.002 0.000 0.279 40 K C -0.439 176.184 176.600 0.038 0.000 1.027 40 K CA -0.160 56.155 56.287 0.047 0.000 0.969 40 K CB 0.613 33.134 32.500 0.035 0.000 0.954 40 K HN 0.503 nan 8.250 nan 0.000 0.474 41 R N 3.108 123.630 120.500 0.037 0.000 2.296 41 R HA 0.074 4.413 4.340 -0.002 0.000 0.323 41 R C -0.468 175.850 176.300 0.030 0.000 1.067 41 R CA 0.195 56.316 56.100 0.035 0.000 0.946 41 R CB 0.498 30.819 30.300 0.034 0.000 0.991 41 R HN 0.279 nan 8.270 nan 0.000 0.448 42 K N 3.526 123.944 120.400 0.030 0.000 2.716 42 K HA 0.060 4.379 4.320 -0.002 0.000 0.249 42 K C -1.339 175.280 176.600 0.031 0.000 1.004 42 K CA -0.494 55.808 56.287 0.026 0.000 0.968 42 K CB 1.614 34.123 32.500 0.015 0.000 1.214 42 K HN 0.610 nan 8.250 nan 0.000 0.476 43 Q N 3.362 123.192 119.800 0.050 0.000 2.276 43 Q HA 0.004 4.343 4.340 -0.002 0.000 0.267 43 Q C -0.521 175.504 176.000 0.043 0.000 1.135 43 Q CA 0.115 55.966 55.803 0.080 0.000 0.910 43 Q CB 0.479 29.288 28.738 0.119 0.000 1.271 43 Q HN 0.369 nan 8.270 nan 0.000 0.417 44 D N 2.888 123.272 120.400 -0.026 0.000 2.362 44 D HA -0.022 4.617 4.640 -0.002 0.000 0.238 44 D C 0.058 176.177 176.300 -0.302 0.000 1.212 44 D CA 0.371 54.265 54.000 -0.177 0.000 0.902 44 D CB 0.607 41.245 40.800 -0.270 0.000 1.180 44 D HN 0.507 nan 8.370 nan 0.000 0.445 45 Q N -0.299 119.304 119.800 -0.327 0.000 2.260 45 Q HA 0.507 4.846 4.340 -0.002 0.000 0.238 45 Q C -0.715 174.964 176.000 -0.536 0.000 0.948 45 Q CA -0.307 55.351 55.803 -0.243 0.000 0.895 45 Q CB 0.898 29.581 28.738 -0.092 0.000 1.218 45 Q HN 0.316 nan 8.270 nan 0.000 0.470 46 F N -0.645 119.318 119.950 0.022 0.000 2.620 46 F HA 0.630 5.156 4.527 -0.002 0.000 0.320 46 F C -0.445 175.367 175.800 0.021 0.000 1.069 46 F CA -0.932 57.081 58.000 0.021 0.000 0.953 46 F CB 1.633 40.645 39.000 0.020 0.000 1.322 46 F HN 0.153 nan 8.300 nan 0.000 0.479 47 V N 2.149 122.205 119.914 0.237 0.000 2.888 47 V HA 0.595 4.714 4.120 -0.002 0.000 0.309 47 V C -1.583 174.599 176.094 0.147 0.000 1.114 47 V CA -0.662 61.726 62.300 0.147 0.000 0.940 47 V CB 2.553 34.434 31.823 0.096 0.000 1.021 47 V HN 0.579 nan 8.190 nan 0.000 0.426 48 L N 3.495 124.791 121.223 0.123 0.000 2.408 48 L HA 0.706 5.045 4.340 -0.002 0.000 0.268 48 L C -1.115 175.850 176.870 0.159 0.000 0.986 48 L CA -0.200 54.709 54.840 0.115 0.000 0.820 48 L CB 2.031 44.127 42.059 0.062 0.000 1.303 48 L HN 0.835 nan 8.230 nan 0.000 0.411 49 H N 2.892 121.997 119.070 0.057 0.000 3.078 49 H HA 0.686 5.241 4.556 -0.002 0.000 0.319 49 H C -0.459 174.916 175.328 0.080 0.000 0.995 49 H CA -0.248 55.841 56.048 0.068 0.000 1.417 49 H CB 1.431 31.224 29.762 0.052 0.000 1.598 49 H HN 0.769 nan 8.280 nan 0.000 0.515 50 G N 3.591 112.276 108.800 -0.190 0.000 2.332 50 G HA2 0.442 4.400 3.960 -0.002 0.000 0.310 50 G HA3 0.442 4.400 3.960 -0.002 0.000 0.310 50 G C -0.948 173.886 174.900 -0.110 0.000 1.123 50 G CA -0.462 44.599 45.100 -0.065 0.000 0.873 50 G HN 0.647 nan 8.290 nan 0.000 0.460 51 E N 0.762 120.959 120.200 -0.005 0.000 2.356 51 E HA 0.399 4.748 4.350 -0.002 0.000 0.275 51 E C -0.931 175.712 176.600 0.072 0.000 0.904 51 E CA -0.805 55.615 56.400 0.033 0.000 0.757 51 E CB 2.305 32.059 29.700 0.090 0.000 1.232 51 E HN 0.684 nan 8.360 nan 0.000 0.442 52 N N 0.507 119.251 118.700 0.073 0.000 3.364 52 N HA 0.083 4.822 4.740 -0.002 0.000 0.294 52 N C -0.627 174.910 175.510 0.044 0.000 1.562 52 N CA -0.561 52.524 53.050 0.058 0.000 0.862 52 N CB 0.431 38.957 38.487 0.065 0.000 1.691 52 N HN 0.398 nan 8.380 nan 0.000 0.572 53 E N -0.665 119.555 120.200 0.033 0.000 2.359 53 E HA 0.175 4.523 4.350 -0.002 0.000 0.187 53 E C 0.568 177.178 176.600 0.016 0.000 1.081 53 E CA 0.138 56.552 56.400 0.023 0.000 0.929 53 E CB 0.413 30.125 29.700 0.019 0.000 1.086 53 E HN 0.423 nan 8.360 nan 0.000 0.462 54 R N -0.550 119.960 120.500 0.017 0.000 2.622 54 R HA 0.268 4.606 4.340 -0.002 0.000 0.180 54 R C -0.269 176.015 176.300 -0.026 0.000 0.813 54 R CA 0.191 56.294 56.100 0.004 0.000 1.049 54 R CB 0.807 31.118 30.300 0.018 0.000 1.438 54 R HN -0.033 nan 8.270 nan 0.000 0.636 55 L N 0.628 121.830 121.223 -0.035 0.000 2.393 55 L HA 0.496 4.835 4.340 -0.002 0.000 0.260 55 L C -1.125 175.606 176.870 -0.232 0.000 1.002 55 L CA -0.767 53.966 54.840 -0.177 0.000 0.818 55 L CB 2.365 44.252 42.059 -0.287 0.000 1.369 55 L HN 0.008 nan 8.230 nan 0.000 0.412 56 E N 0.645 120.621 120.200 -0.374 0.000 2.183 56 E HA 0.439 4.788 4.350 -0.002 0.000 0.271 56 E C -1.849 174.431 176.600 -0.533 0.000 0.919 56 E CA -0.621 55.582 56.400 -0.328 0.000 0.781 56 E CB 1.576 31.179 29.700 -0.163 0.000 1.140 56 E HN 0.374 nan 8.360 nan 0.000 0.402 57 Y N 2.138 122.294 120.300 -0.240 0.000 2.526 57 Y HA 0.264 4.813 4.550 -0.002 0.000 0.328 57 Y C -0.439 175.374 175.900 -0.144 0.000 0.995 57 Y CA -0.844 57.162 58.100 -0.157 0.000 1.304 57 Y CB 1.109 39.492 38.460 -0.127 0.000 1.096 57 Y HN 0.295 nan 8.280 nan 0.000 0.499 58 D N 1.941 122.359 120.400 0.030 0.000 2.185 58 D HA 0.665 5.304 4.640 -0.002 0.000 0.247 58 D C -0.095 176.246 176.300 0.069 0.000 1.027 58 D CA -0.180 53.864 54.000 0.074 0.000 0.861 58 D CB 2.554 43.413 40.800 0.100 0.000 1.202 58 D HN 0.756 nan 8.370 nan 0.000 0.453 59 G N 1.021 109.867 108.800 0.077 0.000 2.698 59 G HA2 0.442 4.401 3.960 -0.002 0.000 0.293 59 G HA3 0.442 4.401 3.960 -0.002 0.000 0.293 59 G C -1.159 173.782 174.900 0.068 0.000 1.437 59 G CA -0.414 44.721 45.100 0.059 0.000 0.852 59 G HN 0.382 nan 8.290 nan 0.000 0.499 60 E N -1.131 119.103 120.200 0.058 0.000 2.428 60 E HA 0.782 5.131 4.350 -0.002 0.000 0.259 60 E C -0.429 176.212 176.600 0.068 0.000 0.930 60 E CA -0.730 55.710 56.400 0.067 0.000 0.823 60 E CB 2.097 31.829 29.700 0.052 0.000 1.403 60 E HN 0.609 nan 8.360 nan 0.000 0.415 61 T N -1.447 113.156 114.554 0.082 0.000 2.863 61 T HA 0.276 4.625 4.350 -0.002 0.000 0.285 61 T C -0.630 174.109 174.700 0.064 0.000 1.009 61 T CA -0.959 61.193 62.100 0.086 0.000 0.989 61 T CB 1.346 70.307 68.868 0.155 0.000 1.004 61 T HN 0.358 nan 8.240 nan 0.000 0.455 62 D N 1.873 122.307 120.400 0.056 0.000 2.359 62 D HA 0.027 4.666 4.640 -0.002 0.000 0.250 62 D C 1.019 177.356 176.300 0.063 0.000 1.264 62 D CA 0.013 54.044 54.000 0.052 0.000 0.911 62 D CB 0.745 41.574 40.800 0.048 0.000 1.056 62 D HN 0.775 nan 8.370 nan 0.000 0.499 63 E N 2.740 122.970 120.200 0.050 0.000 2.108 63 E HA -0.256 4.093 4.350 -0.002 0.000 0.203 63 E C 1.884 178.513 176.600 0.049 0.000 1.022 63 E CA 1.046 57.472 56.400 0.044 0.000 0.823 63 E CB 0.158 29.875 29.700 0.028 0.000 0.744 63 E HN 0.500 nan 8.360 nan 0.000 0.456 64 L N 0.408 121.658 121.223 0.045 0.000 2.083 64 L HA -0.167 4.171 4.340 -0.002 0.000 0.209 64 L C 2.320 179.226 176.870 0.060 0.000 1.083 64 L CA 1.867 56.734 54.840 0.045 0.000 0.752 64 L CB -0.408 41.673 42.059 0.037 0.000 0.899 64 L HN 0.132 nan 8.230 nan 0.000 0.433 65 T N -1.859 112.744 114.554 0.082 0.000 2.812 65 T HA -0.117 4.231 4.350 -0.002 0.000 0.264 65 T C 1.430 176.212 174.700 0.137 0.000 1.042 65 T CA 1.625 63.798 62.100 0.123 0.000 1.140 65 T CB -0.444 68.520 68.868 0.161 0.000 0.870 65 T HN 0.400 nan 8.240 nan 0.000 0.445 66 T N 1.306 115.934 114.554 0.124 0.000 3.308 66 T HA 0.142 4.491 4.350 -0.002 0.000 0.255 66 T C 1.337 176.090 174.700 0.089 0.000 1.162 66 T CA 0.619 62.796 62.100 0.128 0.000 1.031 66 T CB -0.057 68.895 68.868 0.139 0.000 0.973 66 T HN 0.379 nan 8.240 nan 0.000 0.544 67 K N -0.373 120.067 120.400 0.068 0.000 2.511 67 K HA 0.148 4.467 4.320 -0.002 0.000 0.206 67 K C 1.891 178.511 176.600 0.034 0.000 1.333 67 K CA 0.213 56.527 56.287 0.045 0.000 0.957 67 K CB 0.760 33.282 32.500 0.036 0.000 1.172 67 K HN 0.090 nan 8.250 nan 0.000 0.547 68 T N 0.490 115.066 114.554 0.036 0.000 2.980 68 T HA 0.117 4.466 4.350 -0.002 0.000 0.239 68 T C 0.170 174.867 174.700 -0.004 0.000 1.011 68 T CA 0.581 62.692 62.100 0.017 0.000 1.171 68 T CB -0.006 68.875 68.868 0.022 0.000 0.873 68 T HN -0.005 nan 8.240 nan 0.000 0.431 69 N N 1.759 120.452 118.700 -0.011 0.000 2.296 69 N HA 0.362 5.101 4.740 -0.002 0.000 0.294 69 N C -1.014 174.423 175.510 -0.122 0.000 1.033 69 N CA -0.697 52.293 53.050 -0.099 0.000 0.839 69 N CB 1.748 40.128 38.487 -0.178 0.000 1.395 69 N HN 0.403 nan 8.380 nan 0.000 0.479 70 Q N 1.134 120.853 119.800 -0.134 0.000 2.227 70 Q HA 0.418 4.757 4.340 -0.002 0.000 0.245 70 Q C -1.165 174.708 176.000 -0.212 0.000 0.926 70 Q CA -0.398 55.371 55.803 -0.058 0.000 0.895 70 Q CB 1.230 29.976 28.738 0.013 0.000 1.230 70 Q HN 0.504 nan 8.270 nan 0.000 0.450 71 Y N 1.075 121.389 120.300 0.023 0.000 2.377 71 Y HA 0.556 5.106 4.550 -0.001 0.000 0.339 71 Y C -0.131 175.777 175.900 0.014 0.000 1.011 71 Y CA -0.760 57.348 58.100 0.013 0.000 1.093 71 Y CB 2.186 40.650 38.460 0.006 0.000 1.201 71 Y HN 0.547 nan 8.280 nan 0.000 0.455 72 M N 3.236 122.923 119.600 0.145 0.000 2.324 72 M HA 0.456 4.935 4.480 -0.002 0.000 0.288 72 M C -1.583 174.777 176.300 0.100 0.000 1.097 72 M CA -0.791 54.571 55.300 0.102 0.000 0.928 72 M CB 2.253 34.889 32.600 0.059 0.000 1.648 72 M HN 0.286 nan 8.290 nan 0.000 0.460 73 V N 1.669 121.648 119.914 0.108 0.000 2.539 73 V HA 0.924 5.043 4.120 -0.002 0.000 0.292 73 V C 0.409 176.586 176.094 0.138 0.000 1.045 73 V CA -0.478 61.882 62.300 0.101 0.000 0.945 73 V CB 1.519 33.384 31.823 0.070 0.000 0.993 73 V HN 0.984 nan 8.190 nan 0.000 0.464 74 G N 2.965 111.835 108.800 0.116 0.000 2.659 74 G HA2 0.705 4.664 3.960 -0.002 0.000 0.296 74 G HA3 0.705 4.664 3.960 -0.002 0.000 0.296 74 G C -1.623 173.358 174.900 0.135 0.000 1.369 74 G CA -0.772 44.410 45.100 0.138 0.000 0.937 74 G HN 0.590 nan 8.290 nan 0.000 0.485 75 L N 1.286 122.606 121.223 0.160 0.000 2.296 75 L HA 0.515 4.854 4.340 -0.002 0.000 0.286 75 L C -1.061 175.920 176.870 0.186 0.000 1.023 75 L CA -1.033 53.893 54.840 0.143 0.000 0.812 75 L CB 1.797 43.926 42.059 0.117 0.000 1.223 75 L HN 0.602 nan 8.230 nan 0.000 0.421 76 Y N 2.745 123.064 120.300 0.031 0.000 2.338 76 Y HA 0.368 4.917 4.550 -0.001 0.000 0.333 76 Y C -0.786 175.124 175.900 0.017 0.000 0.968 76 Y CA -1.056 57.058 58.100 0.023 0.000 1.123 76 Y CB 1.489 39.960 38.460 0.019 0.000 1.165 76 Y HN 0.523 nan 8.280 nan 0.000 0.452 77 D N 5.623 125.732 120.400 -0.486 0.000 2.339 77 D HA 0.174 4.813 4.640 -0.002 0.000 0.241 77 D C 0.402 176.141 176.300 -0.935 0.000 1.183 77 D CA 0.053 53.750 54.000 -0.505 0.000 0.859 77 D CB 1.329 41.985 40.800 -0.241 0.000 1.067 77 D HN 0.807 nan 8.370 nan 0.000 0.484 78 K N 2.298 122.233 120.400 -0.775 0.000 2.057 78 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 78 K C 1.734 178.187 176.600 -0.245 0.000 1.049 78 K CA 1.125 57.104 56.287 -0.513 0.000 0.931 78 K CB 0.160 32.577 32.500 -0.138 0.000 0.714 78 K HN 0.502 nan 8.250 nan 0.000 0.440 79 Q N 0.195 119.882 119.800 -0.188 0.000 2.291 79 Q HA -0.095 4.244 4.340 -0.002 0.000 0.205 79 Q C 2.112 178.056 176.000 -0.092 0.000 0.970 79 Q CA 1.532 57.273 55.803 -0.103 0.000 0.876 79 Q CB 0.183 28.874 28.738 -0.078 0.000 0.935 79 Q HN 0.356 nan 8.270 nan 0.000 0.455 80 S N -1.705 113.914 115.700 -0.135 0.000 2.591 80 S HA 0.235 4.704 4.470 -0.002 0.000 0.235 80 S C 1.268 175.839 174.600 -0.049 0.000 1.074 80 S CA 0.507 58.658 58.200 -0.083 0.000 0.925 80 S CB 0.648 63.800 63.200 -0.079 0.000 0.818 80 S HN 0.356 nan 8.310 nan 0.000 0.535 81 G N 1.901 110.652 108.800 -0.082 0.000 2.356 81 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.233 81 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.233 81 G C -0.456 174.540 174.900 0.160 0.000 1.105 81 G CA -0.143 45.027 45.100 0.116 0.000 0.861 81 G HN 0.537 nan 8.290 nan 0.000 0.493 82 K N -0.622 119.853 120.400 0.124 0.000 2.385 82 K HA 0.763 5.082 4.320 -0.002 0.000 0.248 82 K C -0.834 175.895 176.600 0.215 0.000 0.955 82 K CA -1.157 55.208 56.287 0.129 0.000 0.816 82 K CB 2.785 35.315 32.500 0.049 0.000 1.250 82 K HN 0.349 nan 8.250 nan 0.000 0.434 83 I N 1.351 122.012 120.570 0.150 0.000 2.439 83 I HA 0.199 4.368 4.170 -0.002 0.000 0.283 83 I C -1.163 174.997 176.117 0.072 0.000 1.023 83 I CA -0.289 61.095 61.300 0.140 0.000 1.100 83 I CB 0.748 38.812 38.000 0.107 0.000 1.238 83 I HN 0.463 nan 8.210 nan 0.000 0.445 84 N N 7.813 126.568 118.700 0.091 0.000 2.663 84 N HA 0.348 5.087 4.740 -0.002 0.000 0.250 84 N C -0.978 174.572 175.510 0.067 0.000 1.129 84 N CA -0.380 52.706 53.050 0.060 0.000 0.995 84 N CB 0.370 38.947 38.487 0.150 0.000 1.324 84 N HN 0.455 nan 8.380 nan 0.000 0.512 85 L N 2.186 123.375 121.223 -0.058 0.000 2.397 85 L HA 0.304 4.643 4.340 -0.002 0.000 0.271 85 L C -0.633 176.115 176.870 -0.202 0.000 1.148 85 L CA -0.217 54.601 54.840 -0.036 0.000 0.825 85 L CB 0.264 42.300 42.059 -0.040 0.000 1.117 85 L HN 0.420 nan 8.230 nan 0.000 0.456 86 Y N 1.893 122.204 120.300 0.017 0.000 2.332 86 Y HA 0.317 4.866 4.550 -0.002 0.000 0.325 86 Y C -0.080 175.828 175.900 0.014 0.000 1.054 86 Y CA -0.739 57.369 58.100 0.013 0.000 1.119 86 Y CB 1.470 39.934 38.460 0.006 0.000 1.168 86 Y HN 0.458 nan 8.280 nan 0.000 0.439 87 R N 2.651 123.229 120.500 0.131 0.000 2.421 87 R HA 0.617 4.956 4.340 -0.002 0.000 0.305 87 R C -0.857 175.491 176.300 0.079 0.000 1.039 87 R CA 0.163 56.320 56.100 0.096 0.000 1.003 87 R CB 0.217 30.564 30.300 0.078 0.000 0.959 87 R HN 0.777 nan 8.270 nan 0.000 0.427 88 A N 6.801 129.656 122.820 0.058 0.000 2.422 88 A HA 0.593 4.912 4.320 -0.002 0.000 0.302 88 A C -2.570 174.988 177.584 -0.043 0.000 1.041 88 A CA -1.616 50.407 52.037 -0.024 0.000 0.708 88 A CB 1.765 20.751 19.000 -0.023 0.000 1.257 88 A HN 0.583 nan 8.150 nan 0.000 0.414 89 P HA 0.427 nan 4.420 nan 0.000 0.279 89 P C -0.720 176.466 177.300 -0.190 0.000 1.252 89 P CA -0.333 62.662 63.100 -0.174 0.000 0.811 89 P CB 1.336 32.767 31.700 -0.449 0.000 1.035 90 V N 2.788 122.577 119.914 -0.208 0.000 2.333 90 V HA 0.137 4.256 4.120 -0.002 0.000 0.274 90 V C 0.294 176.295 176.094 -0.156 0.000 1.028 90 V CA -0.516 61.613 62.300 -0.284 0.000 0.851 90 V CB 1.307 32.767 31.823 -0.606 0.000 1.000 90 V HN 0.245 nan 8.190 nan 0.000 0.456 91 V N 4.966 124.812 119.914 -0.114 0.000 2.350 91 V HA 0.272 4.391 4.120 -0.002 0.000 0.276 91 V C 0.664 176.732 176.094 -0.042 0.000 1.028 91 V CA -0.513 61.758 62.300 -0.048 0.000 0.860 91 V CB 1.774 33.583 31.823 -0.024 0.000 0.990 91 V HN 0.969 nan 8.190 nan 0.000 0.453 92 T N 1.891 116.431 114.554 -0.024 0.000 2.776 92 T HA 0.421 4.770 4.350 -0.002 0.000 0.292 92 T C 0.239 174.944 174.700 0.008 0.000 0.921 92 T CA -0.365 61.725 62.100 -0.016 0.000 1.038 92 T CB 0.337 69.197 68.868 -0.013 0.000 0.910 92 T HN 0.490 nan 8.240 nan 0.000 0.536 93 S N 2.911 118.619 115.700 0.013 0.000 2.681 93 S HA 0.635 5.104 4.470 -0.002 0.000 0.299 93 S C 0.035 174.661 174.600 0.044 0.000 1.113 93 S CA -1.114 57.109 58.200 0.037 0.000 1.013 93 S CB 1.525 64.757 63.200 0.053 0.000 1.076 93 S HN 0.671 nan 8.310 nan 0.000 0.534 94 K N 0.434 120.862 120.400 0.046 0.000 2.378 94 K HA 0.633 4.952 4.320 -0.002 0.000 0.244 94 K C -1.139 175.461 176.600 0.000 0.000 1.039 94 K CA -0.760 55.542 56.287 0.025 0.000 0.863 94 K CB 1.453 33.955 32.500 0.003 0.000 1.326 94 K HN 0.457 nan 8.250 nan 0.000 0.460 95 I N 1.711 122.242 120.570 -0.066 0.000 2.474 95 I HA 0.424 4.593 4.170 -0.002 0.000 0.294 95 I C -0.310 175.682 176.117 -0.207 0.000 1.005 95 I CA -1.013 60.145 61.300 -0.238 0.000 1.113 95 I CB 1.715 39.584 38.000 -0.220 0.000 1.289 95 I HN 0.329 nan 8.210 nan 0.000 0.436 96 V N 1.729 121.480 119.914 -0.273 0.000 3.181 96 V HA 0.863 4.982 4.120 -0.002 0.000 0.307 96 V C -0.604 175.377 176.094 -0.188 0.000 1.310 96 V CA -0.857 61.340 62.300 -0.171 0.000 1.067 96 V CB 1.848 33.612 31.823 -0.097 0.000 1.081 96 V HN 0.829 nan 8.190 nan 0.000 0.453 97 S N -0.074 115.559 115.700 -0.111 0.000 2.653 97 S HA 0.570 5.039 4.470 -0.002 0.000 0.268 97 S C -0.958 173.616 174.600 -0.044 0.000 1.153 97 S CA -0.975 57.174 58.200 -0.084 0.000 1.036 97 S CB 1.540 64.691 63.200 -0.083 0.000 1.103 97 S HN 0.823 nan 8.310 nan 0.000 0.466 98 K N 0.000 120.385 120.400 -0.026 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 98 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 98 K CB 0.000 32.503 32.500 0.004 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543