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 1s3o_1_A DATA FIRST_RESID 10 DATA SEQUENCE LERSLNRVHL LGRVGQDPVL RQVEGKNPVT IFSLATNEMW RSXXXXXXXX DATA SEQUENCE XDVSQKTTWH RISVFRPGLR DVAYQYVKKG SRIYLEGKID YGEYMDKNNV DATA SEQUENCE RRQATTIIAD NIIFLS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.002 0.000 1.165 10 L CA 0.000 54.841 54.840 0.001 0.000 0.813 10 L CB 0.000 42.060 42.059 0.001 0.000 0.961 11 E N 1.141 121.342 120.200 0.002 0.000 2.319 11 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 11 E C -0.796 175.805 176.600 0.002 0.000 1.050 11 E CA -0.636 55.765 56.400 0.002 0.000 0.878 11 E CB 0.466 30.167 29.700 0.001 0.000 1.066 11 E HN 0.202 nan 8.360 nan 0.000 0.406 12 R N 1.358 121.859 120.500 0.002 0.000 2.522 12 R HA 0.228 4.568 4.340 -0.000 0.000 0.284 12 R C -0.484 175.817 176.300 0.003 0.000 1.032 12 R CA 0.135 56.237 56.100 0.003 0.000 1.049 12 R CB 0.442 30.744 30.300 0.004 0.000 0.956 12 R HN 0.602 nan 8.270 nan 0.000 0.422 13 S N 2.688 118.391 115.700 0.004 0.000 2.566 13 S HA 0.605 5.075 4.470 -0.000 0.000 0.298 13 S C -0.518 174.085 174.600 0.004 0.000 1.083 13 S CA -1.070 57.133 58.200 0.004 0.000 0.978 13 S CB 1.556 64.760 63.200 0.007 0.000 1.073 13 S HN 0.318 nan 8.310 nan 0.000 0.491 14 L N 1.499 122.724 121.223 0.002 0.000 2.342 14 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 14 L C -0.280 176.590 176.870 -0.000 0.000 1.008 14 L CA -0.494 54.346 54.840 0.000 0.000 0.818 14 L CB 1.880 43.936 42.059 -0.005 0.000 1.296 14 L HN 0.856 nan 8.230 nan 0.000 0.427 15 N N 1.674 120.373 118.700 -0.003 0.000 2.827 15 N HA 0.260 5.000 4.740 -0.000 0.000 0.240 15 N C -1.521 173.981 175.510 -0.012 0.000 1.352 15 N CA -0.589 52.456 53.050 -0.008 0.000 0.760 15 N CB 0.749 39.233 38.487 -0.006 0.000 1.426 15 N HN 0.455 nan 8.380 nan 0.000 0.561 16 R N 1.404 121.894 120.500 -0.017 0.000 2.686 16 R HA 0.576 4.916 4.340 -0.000 0.000 0.286 16 R C -1.128 175.161 176.300 -0.018 0.000 0.969 16 R CA -0.774 55.325 56.100 -0.002 0.000 0.898 16 R CB 2.010 32.321 30.300 0.019 0.000 1.183 16 R HN 0.067 nan 8.270 nan 0.000 0.456 17 V N 2.720 122.639 119.914 0.008 0.000 2.638 17 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 17 V C -0.381 175.742 176.094 0.049 0.000 1.052 17 V CA -0.777 61.510 62.300 -0.022 0.000 0.885 17 V CB 2.145 33.920 31.823 -0.080 0.000 0.999 17 V HN 0.664 nan 8.190 nan 0.000 0.424 18 H N 4.883 123.856 119.070 -0.162 0.000 2.481 18 H HA 0.632 5.188 4.556 -0.000 0.000 0.333 18 H C -1.361 173.816 175.328 -0.251 0.000 1.066 18 H CA -0.831 55.076 56.048 -0.234 0.000 1.209 18 H CB 1.973 31.695 29.762 -0.067 0.000 1.445 18 H HN 0.237 nan 8.280 nan 0.000 0.488 19 L N 3.961 125.007 121.223 -0.296 0.000 2.422 19 L HA 0.355 4.694 4.340 -0.000 0.000 0.264 19 L C -1.267 175.473 176.870 -0.216 0.000 0.984 19 L CA -0.830 53.860 54.840 -0.250 0.000 0.819 19 L CB 2.129 43.972 42.059 -0.359 0.000 1.330 19 L HN 0.441 nan 8.230 nan 0.000 0.410 20 L N 2.114 123.300 121.223 -0.062 0.000 2.470 20 L HA 0.972 5.312 4.340 -0.000 0.000 0.268 20 L C -0.489 176.377 176.870 -0.006 0.000 0.964 20 L CA 0.140 55.001 54.840 0.036 0.000 0.839 20 L CB 1.153 43.310 42.059 0.163 0.000 1.276 20 L HN 0.692 nan 8.230 nan 0.000 0.403 21 G N 4.565 113.359 108.800 -0.011 0.000 2.341 21 G HA2 0.369 4.329 3.960 -0.000 0.000 0.299 21 G HA3 0.369 4.329 3.960 -0.000 0.000 0.299 21 G C -1.591 173.299 174.900 -0.016 0.000 1.274 21 G CA -1.011 44.074 45.100 -0.024 0.000 0.853 21 G HN 0.523 nan 8.290 nan 0.000 0.493 22 R N 0.066 120.548 120.500 -0.030 0.000 2.294 22 R HA 0.524 4.864 4.340 -0.000 0.000 0.319 22 R C -0.195 176.120 176.300 0.026 0.000 0.984 22 R CA -0.589 55.511 56.100 -0.001 0.000 0.861 22 R CB 2.084 32.388 30.300 0.006 0.000 1.104 22 R HN 0.328 nan 8.270 nan 0.000 0.451 23 V N 2.363 122.312 119.914 0.059 0.000 2.694 23 V HA -0.037 4.083 4.120 -0.000 0.000 0.306 23 V C 1.552 177.769 176.094 0.205 0.000 1.054 23 V CA 0.796 63.170 62.300 0.124 0.000 1.161 23 V CB 1.094 32.913 31.823 -0.006 0.000 0.916 23 V HN 1.099 nan 8.190 nan 0.000 0.490 24 G N 3.722 112.745 108.800 0.372 0.000 2.838 24 G HA2 0.269 4.229 3.960 -0.000 0.000 0.210 24 G HA3 0.269 4.229 3.960 -0.000 0.000 0.210 24 G C 0.322 175.375 174.900 0.256 0.000 1.153 24 G CA 0.517 45.927 45.100 0.517 0.000 0.778 24 G HN 0.835 nan 8.290 nan 0.000 0.539 25 Q N -0.548 119.368 119.800 0.193 0.000 2.687 25 Q HA 0.332 4.671 4.340 -0.000 0.000 0.295 25 Q C -2.180 173.871 176.000 0.086 0.000 0.920 25 Q CA -1.009 54.862 55.803 0.114 0.000 0.766 25 Q CB 0.592 29.393 28.738 0.104 0.000 1.467 25 Q HN -0.065 nan 8.270 nan 0.000 0.415 26 D N 3.118 123.545 120.400 0.045 0.000 2.424 26 D HA 0.188 4.827 4.640 -0.000 0.000 0.244 26 D C -2.069 174.269 176.300 0.063 0.000 1.134 26 D CA -0.459 53.545 54.000 0.006 0.000 0.881 26 D CB 0.660 41.448 40.800 -0.021 0.000 1.191 26 D HN 0.237 nan 8.370 nan 0.000 0.445 27 P HA -0.064 nan 4.420 nan 0.000 0.267 27 P C -0.754 176.714 177.300 0.281 0.000 1.201 27 P CA -0.166 63.072 63.100 0.230 0.000 0.775 27 P CB 0.704 32.552 31.700 0.245 0.000 0.854 28 V N 4.316 124.439 119.914 0.349 0.000 2.483 28 V HA 0.238 4.357 4.120 -0.000 0.000 0.297 28 V C 0.327 176.528 176.094 0.178 0.000 1.027 28 V CA -0.892 61.581 62.300 0.290 0.000 0.855 28 V CB 1.552 33.466 31.823 0.152 0.000 0.995 28 V HN 0.421 nan 8.190 nan 0.000 0.424 29 L N 6.178 127.386 121.223 -0.024 0.000 2.397 29 L HA 0.534 4.873 4.340 -0.000 0.000 0.271 29 L C 0.069 176.865 176.870 -0.122 0.000 1.148 29 L CA -0.367 54.300 54.840 -0.288 0.000 0.825 29 L CB 0.688 42.384 42.059 -0.606 0.000 1.117 29 L HN 0.475 nan 8.230 nan 0.000 0.456 30 R N 3.322 123.760 120.500 -0.103 0.000 2.412 30 R HA 0.295 4.635 4.340 -0.000 0.000 0.304 30 R C -1.153 175.126 176.300 -0.035 0.000 1.066 30 R CA -0.628 55.441 56.100 -0.052 0.000 0.923 30 R CB 1.407 31.687 30.300 -0.034 0.000 1.156 30 R HN 0.430 nan 8.270 nan 0.000 0.513 31 Q N 2.589 122.370 119.800 -0.031 0.000 2.771 31 Q HA 0.216 4.555 4.340 -0.000 0.000 0.247 31 Q C 0.339 176.334 176.000 -0.008 0.000 0.986 31 Q CA -0.307 55.488 55.803 -0.013 0.000 0.713 31 Q CB 1.112 29.836 28.738 -0.023 0.000 1.241 31 Q HN 0.406 nan 8.270 nan 0.000 0.488 32 V N 0.614 120.529 119.914 0.002 0.000 2.521 32 V HA 0.144 4.263 4.120 -0.000 0.000 0.239 32 V C 1.730 177.826 176.094 0.003 0.000 1.053 32 V CA 1.199 63.500 62.300 0.003 0.000 1.073 32 V CB -0.452 31.374 31.823 0.005 0.000 0.746 32 V HN 0.681 nan 8.190 nan 0.000 0.476 33 E N 1.890 122.095 120.200 0.008 0.000 2.004 33 E HA 0.176 4.526 4.350 -0.000 0.000 0.192 33 E C 1.413 178.016 176.600 0.005 0.000 0.987 33 E CA 1.488 57.892 56.400 0.007 0.000 0.822 33 E CB -0.033 29.675 29.700 0.013 0.000 0.779 33 E HN 0.770 nan 8.360 nan 0.000 0.458 34 G N 0.928 109.733 108.800 0.008 0.000 2.519 34 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.229 34 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.229 34 G C -0.371 174.535 174.900 0.009 0.000 1.333 34 G CA 0.080 45.184 45.100 0.006 0.000 0.939 34 G HN 0.388 nan 8.290 nan 0.000 0.501 35 K N -0.796 119.614 120.400 0.016 0.000 2.041 35 K HA 0.735 5.055 4.320 -0.000 0.000 0.277 35 K C -0.056 176.563 176.600 0.030 0.000 0.965 35 K CA -0.514 55.786 56.287 0.021 0.000 1.138 35 K CB 0.170 32.688 32.500 0.030 0.000 3.194 35 K HN 0.130 nan 8.250 nan 0.000 1.085 36 N N 0.850 119.581 118.700 0.051 0.000 2.437 36 N HA 0.385 5.124 4.740 -0.000 0.000 0.259 36 N C -2.826 172.765 175.510 0.136 0.000 0.983 36 N CA -1.836 51.262 53.050 0.080 0.000 0.937 36 N CB 0.977 39.500 38.487 0.060 0.000 1.122 36 N HN 0.212 nan 8.380 nan 0.000 0.499 37 P HA 0.106 nan 4.420 nan 0.000 0.269 37 P C -0.763 176.568 177.300 0.052 0.000 1.209 37 P CA -0.370 62.760 63.100 0.049 0.000 0.776 37 P CB 0.740 32.435 31.700 -0.009 0.000 0.876 38 V N 1.676 121.552 119.914 -0.063 0.000 2.588 38 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 38 V C 0.073 176.052 176.094 -0.190 0.000 1.042 38 V CA -0.572 61.579 62.300 -0.247 0.000 0.877 38 V CB 1.884 33.463 31.823 -0.407 0.000 0.996 38 V HN 0.402 nan 8.190 nan 0.000 0.425 39 T N 5.814 120.273 114.554 -0.158 0.000 2.780 39 T HA 0.683 5.032 4.350 -0.000 0.000 0.294 39 T C -0.270 174.416 174.700 -0.024 0.000 0.949 39 T CA 0.161 62.256 62.100 -0.008 0.000 1.074 39 T CB 0.442 69.396 68.868 0.144 0.000 0.910 39 T HN 0.455 nan 8.240 nan 0.000 0.501 40 I N 4.902 125.509 120.570 0.062 0.000 2.466 40 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 40 I C -0.713 175.517 176.117 0.188 0.000 1.026 40 I CA -0.959 60.339 61.300 -0.002 0.000 1.078 40 I CB 1.293 39.269 38.000 -0.039 0.000 1.249 40 I HN 0.633 nan 8.210 nan 0.000 0.429 41 F N 3.085 123.057 119.950 0.037 0.000 2.715 41 F HA 0.816 5.342 4.527 -0.001 0.000 0.318 41 F C -0.547 175.305 175.800 0.086 0.000 1.141 41 F CA -1.024 57.016 58.000 0.067 0.000 0.950 41 F CB 1.140 40.183 39.000 0.072 0.000 1.374 41 F HN 0.338 nan 8.300 nan 0.000 0.477 42 S N 2.002 117.938 115.700 0.393 0.000 2.621 42 S HA 0.806 5.275 4.470 -0.000 0.000 0.302 42 S C -1.541 173.335 174.600 0.459 0.000 1.093 42 S CA -0.719 57.696 58.200 0.359 0.000 1.017 42 S CB 1.911 65.360 63.200 0.414 0.000 1.077 42 S HN 0.939 nan 8.310 nan 0.000 0.517 43 L N 1.827 123.250 121.223 0.332 0.000 2.381 43 L HA 0.719 5.059 4.340 -0.000 0.000 0.274 43 L C -0.369 176.468 176.870 -0.055 0.000 0.988 43 L CA -0.535 54.416 54.840 0.184 0.000 0.824 43 L CB 1.496 43.638 42.059 0.138 0.000 1.263 43 L HN 1.098 nan 8.230 nan 0.000 0.410 44 A N 3.168 125.753 122.820 -0.391 0.000 2.306 44 A HA 0.761 5.081 4.320 -0.000 0.000 0.314 44 A C -0.283 177.090 177.584 -0.352 0.000 1.164 44 A CA -0.261 51.263 52.037 -0.855 0.000 0.822 44 A CB 0.936 19.188 19.000 -1.247 0.000 1.130 44 A HN 0.697 nan 8.150 nan 0.000 0.496 45 T N 2.200 116.582 114.554 -0.285 0.000 2.881 45 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 45 T C -0.822 173.819 174.700 -0.098 0.000 1.000 45 T CA -0.394 61.657 62.100 -0.082 0.000 0.978 45 T CB 0.711 69.669 68.868 0.150 0.000 0.997 45 T HN 0.668 nan 8.240 nan 0.000 0.443 46 N N 2.696 121.366 118.700 -0.051 0.000 2.437 46 N HA 0.462 5.201 4.740 -0.000 0.000 0.259 46 N C -0.872 174.658 175.510 0.032 0.000 0.983 46 N CA -0.534 52.506 53.050 -0.017 0.000 0.937 46 N CB 1.080 39.559 38.487 -0.014 0.000 1.122 46 N HN 0.394 nan 8.380 nan 0.000 0.499 47 E N 1.639 121.876 120.200 0.062 0.000 2.156 47 E HA 0.400 4.750 4.350 -0.000 0.000 0.279 47 E C -0.851 175.857 176.600 0.180 0.000 0.965 47 E CA -0.279 56.197 56.400 0.126 0.000 0.789 47 E CB 1.235 31.014 29.700 0.132 0.000 1.098 47 E HN 0.425 nan 8.360 nan 0.000 0.397 48 M N 5.362 125.075 119.600 0.189 0.000 2.224 48 M HA 0.452 4.932 4.480 -0.000 0.000 0.281 48 M C -2.044 174.372 176.300 0.194 0.000 1.025 48 M CA -0.565 54.808 55.300 0.121 0.000 0.954 48 M CB 0.995 33.615 32.600 0.033 0.000 1.639 48 M HN 0.620 nan 8.290 nan 0.000 0.461 49 W N 4.474 125.776 121.300 0.004 0.000 2.883 49 W HA 0.560 5.220 4.660 -0.001 0.000 0.335 49 W C -1.777 174.744 176.519 0.005 0.000 1.083 49 W CA -0.845 56.503 57.345 0.004 0.000 1.233 49 W CB 0.715 30.177 29.460 0.004 0.000 1.412 49 W HN 0.719 nan 8.180 nan 0.000 0.490 50 R N 3.334 123.907 120.500 0.121 0.000 2.297 50 R HA 0.393 4.733 4.340 -0.000 0.000 0.308 50 R C 0.292 176.688 176.300 0.161 0.000 1.029 50 R CA 0.160 56.285 56.100 0.042 0.000 0.929 50 R CB 1.164 31.485 30.300 0.035 0.000 1.046 50 R HN 0.837 nan 8.270 nan 0.000 0.461 62 V N 2.162 121.939 119.914 -0.227 0.000 2.770 62 V HA 0.522 4.642 4.120 -0.000 0.000 0.280 62 V C -1.704 174.183 176.094 -0.345 0.000 1.189 62 V CA -0.218 61.924 62.300 -0.262 0.000 0.932 62 V CB 1.466 33.205 31.823 -0.140 0.000 1.065 62 V HN 0.601 nan 8.190 nan 0.000 0.462 63 S N 6.695 122.030 115.700 -0.608 0.000 2.474 63 S HA 0.568 5.038 4.470 -0.000 0.000 0.321 63 S C -0.571 173.768 174.600 -0.436 0.000 1.080 63 S CA -0.542 57.288 58.200 -0.617 0.000 1.106 63 S CB 1.568 64.122 63.200 -1.077 0.000 0.984 63 S HN 0.780 nan 8.310 nan 0.000 0.464 64 Q N 2.391 122.078 119.800 -0.188 0.000 2.259 64 Q HA 0.429 4.768 4.340 -0.000 0.000 0.249 64 Q C -0.453 175.555 176.000 0.013 0.000 0.914 64 Q CA -0.050 55.716 55.803 -0.063 0.000 0.904 64 Q CB 1.620 30.336 28.738 -0.036 0.000 1.213 64 Q HN 0.544 nan 8.270 nan 0.000 0.428 65 K N 1.093 121.534 120.400 0.070 0.000 2.525 65 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 65 K C -1.472 175.165 176.600 0.062 0.000 0.934 65 K CA -0.315 56.032 56.287 0.100 0.000 0.802 65 K CB 1.853 34.458 32.500 0.175 0.000 1.295 65 K HN 0.462 nan 8.250 nan 0.000 0.433 66 T N 2.133 116.716 114.554 0.048 0.000 2.792 66 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 66 T C -0.951 173.705 174.700 -0.073 0.000 0.990 66 T CA -0.440 61.637 62.100 -0.039 0.000 0.960 66 T CB 1.556 70.414 68.868 -0.017 0.000 0.939 66 T HN 0.468 nan 8.240 nan 0.000 0.439 67 T N 3.195 117.623 114.554 -0.211 0.000 2.771 67 T HA 0.369 4.719 4.350 -0.000 0.000 0.281 67 T C -0.778 173.620 174.700 -0.502 0.000 0.982 67 T CA -0.565 61.376 62.100 -0.265 0.000 0.978 67 T CB 0.471 69.161 68.868 -0.296 0.000 0.930 67 T HN 0.467 nan 8.240 nan 0.000 0.447 68 W N 2.662 123.855 121.300 -0.179 0.000 2.349 68 W HA 0.432 5.093 4.660 0.001 0.000 0.309 68 W C 0.249 176.669 176.519 -0.165 0.000 1.083 68 W CA -0.583 56.705 57.345 -0.094 0.000 1.224 68 W CB 0.513 29.958 29.460 -0.026 0.000 1.256 68 W HN 0.694 nan 8.180 nan 0.000 0.461 69 H N 1.322 120.471 119.070 0.132 0.000 2.472 69 H HA 0.488 5.043 4.556 -0.001 0.000 0.338 69 H C -0.373 174.988 175.328 0.054 0.000 1.133 69 H CA -1.124 54.956 56.048 0.054 0.000 1.216 69 H CB 1.290 31.037 29.762 -0.025 0.000 1.497 69 H HN 0.060 nan 8.280 nan 0.000 0.500 70 R N 2.563 123.129 120.500 0.109 0.000 2.204 70 R HA 0.253 4.592 4.340 -0.000 0.000 0.341 70 R C -1.031 175.207 176.300 -0.103 0.000 1.035 70 R CA -0.392 55.719 56.100 0.017 0.000 0.887 70 R CB -0.043 30.266 30.300 0.015 0.000 1.114 70 R HN 0.525 nan 8.270 nan 0.000 0.473 71 I N 2.913 123.321 120.570 -0.270 0.000 2.331 71 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 71 I C -0.122 175.679 176.117 -0.526 0.000 0.998 71 I CA -0.246 60.766 61.300 -0.480 0.000 1.267 71 I CB 1.373 38.832 38.000 -0.902 0.000 1.386 71 I HN 0.521 nan 8.210 nan 0.000 0.476 72 S N 5.514 120.989 115.700 -0.375 0.000 2.475 72 S HA 0.564 5.034 4.470 -0.000 0.000 0.298 72 S C -0.273 174.103 174.600 -0.374 0.000 1.119 72 S CA -0.674 57.285 58.200 -0.401 0.000 1.085 72 S CB 2.544 65.496 63.200 -0.413 0.000 1.028 72 S HN 0.475 nan 8.310 nan 0.000 0.489 73 V N 4.671 124.382 119.914 -0.340 0.000 2.380 73 V HA 0.481 4.600 4.120 -0.000 0.000 0.286 73 V C -0.856 175.134 176.094 -0.174 0.000 1.015 73 V CA -0.559 61.642 62.300 -0.164 0.000 0.834 73 V CB 0.379 32.202 31.823 -0.000 0.000 1.009 73 V HN 0.910 nan 8.190 nan 0.000 0.428 74 F N 3.914 123.867 119.950 0.005 0.000 2.473 74 F HA 0.391 4.918 4.527 0.000 0.000 0.294 74 F C 1.705 177.515 175.800 0.016 0.000 1.103 74 F CA 0.069 58.073 58.000 0.006 0.000 1.442 74 F CB -0.011 38.987 39.000 -0.004 0.000 1.097 74 F HN 0.378 nan 8.300 nan 0.000 0.547 75 R N 3.280 123.906 120.500 0.209 0.000 2.485 75 R HA -0.029 4.311 4.340 -0.000 0.000 0.304 75 R C -2.365 174.003 176.300 0.113 0.000 0.934 75 R CA -1.073 55.108 56.100 0.135 0.000 1.102 75 R CB -0.280 30.083 30.300 0.105 0.000 0.906 75 R HN -0.081 nan 8.270 nan 0.000 0.407 76 P HA -0.066 nan 4.420 nan 0.000 0.261 76 P C 0.542 177.889 177.300 0.078 0.000 1.203 76 P CA 0.847 63.994 63.100 0.078 0.000 0.767 76 P CB 0.870 32.607 31.700 0.062 0.000 0.785 77 G N 3.465 112.316 108.800 0.086 0.000 3.178 77 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.200 77 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.200 77 G C 0.651 175.628 174.900 0.128 0.000 1.831 77 G CA 0.118 45.276 45.100 0.097 0.000 1.470 77 G HN 0.509 nan 8.290 nan 0.000 0.591 78 L N 2.300 123.601 121.223 0.130 0.000 2.191 78 L HA 0.223 4.563 4.340 -0.000 0.000 0.212 78 L C 2.671 179.651 176.870 0.183 0.000 1.103 78 L CA 2.888 57.825 54.840 0.161 0.000 0.769 78 L CB -0.519 41.617 42.059 0.129 0.000 0.908 78 L HN 0.583 nan 8.230 nan 0.000 0.438 79 R N -0.472 120.114 120.500 0.144 0.000 2.080 79 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 79 R C 1.824 178.233 176.300 0.180 0.000 1.137 79 R CA 2.176 58.353 56.100 0.129 0.000 0.943 79 R CB -0.462 29.883 30.300 0.075 0.000 0.846 79 R HN 0.442 nan 8.270 nan 0.000 0.431 80 D N -0.032 120.465 120.400 0.162 0.000 2.117 80 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 80 D C 2.073 178.504 176.300 0.218 0.000 0.982 80 D CA 1.259 55.366 54.000 0.178 0.000 0.828 80 D CB -0.191 40.684 40.800 0.124 0.000 0.967 80 D HN 0.151 nan 8.370 nan 0.000 0.464 81 V N 1.944 122.016 119.914 0.263 0.000 2.261 81 V HA -0.247 3.872 4.120 -0.000 0.000 0.246 81 V C 2.671 179.044 176.094 0.465 0.000 1.047 81 V CA 1.886 64.434 62.300 0.413 0.000 1.015 81 V CB -0.841 31.211 31.823 0.381 0.000 0.642 81 V HN 0.174 nan 8.190 nan 0.000 0.446 82 A N -1.191 121.871 122.820 0.403 0.000 1.948 82 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 82 A C 2.163 179.909 177.584 0.270 0.000 1.177 82 A CA 2.330 54.590 52.037 0.371 0.000 0.636 82 A CB -0.764 18.465 19.000 0.381 0.000 0.815 82 A HN 0.639 nan 8.150 nan 0.000 0.449 83 Y N -0.333 120.042 120.300 0.126 0.000 2.184 83 Y HA -0.117 4.432 4.550 -0.001 0.000 0.290 83 Y C 2.488 178.366 175.900 -0.036 0.000 1.129 83 Y CA 2.179 60.307 58.100 0.048 0.000 1.144 83 Y CB -0.280 38.200 38.460 0.034 0.000 0.995 83 Y HN 0.331 nan 8.280 nan 0.000 0.513 84 Q N -1.655 118.031 119.800 -0.191 0.000 2.269 84 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 84 Q C 1.346 177.047 176.000 -0.498 0.000 0.946 84 Q CA 1.413 56.933 55.803 -0.472 0.000 0.877 84 Q CB -0.159 28.198 28.738 -0.634 0.000 0.963 84 Q HN 0.619 nan 8.270 nan 0.000 0.472 85 Y N -1.456 118.793 120.300 -0.084 0.000 2.524 85 Y HA 0.177 4.727 4.550 0.000 0.000 0.270 85 Y C 0.666 176.559 175.900 -0.011 0.000 1.094 85 Y CA -0.388 57.635 58.100 -0.129 0.000 1.276 85 Y CB 0.300 38.546 38.460 -0.357 0.000 1.130 85 Y HN -0.104 nan 8.280 nan 0.000 0.536 86 V N -0.249 119.771 119.914 0.177 0.000 2.607 86 V HA 0.553 4.672 4.120 -0.000 0.000 0.289 86 V C -0.351 175.685 176.094 -0.096 0.000 1.053 86 V CA -1.032 61.289 62.300 0.036 0.000 0.996 86 V CB 1.681 33.297 31.823 -0.344 0.000 0.995 86 V HN 0.075 nan 8.190 nan 0.000 0.476 87 K N 2.601 122.959 120.400 -0.069 0.000 2.409 87 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 87 K C -0.612 175.966 176.600 -0.038 0.000 1.036 87 K CA -0.956 55.295 56.287 -0.060 0.000 0.871 87 K CB 1.891 34.373 32.500 -0.029 0.000 1.374 87 K HN 0.905 nan 8.250 nan 0.000 0.459 88 K N 0.538 120.933 120.400 -0.007 0.000 2.416 88 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 88 K C 0.262 176.882 176.600 0.033 0.000 1.037 88 K CA 1.261 57.567 56.287 0.032 0.000 0.995 88 K CB 0.107 32.635 32.500 0.046 0.000 0.938 88 K HN 0.716 nan 8.250 nan 0.000 0.475 89 G N 2.213 111.042 108.800 0.048 0.000 2.436 89 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.204 89 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.204 89 G C -0.171 174.750 174.900 0.035 0.000 1.026 89 G CA -0.103 45.023 45.100 0.043 0.000 0.658 89 G HN 0.623 nan 8.290 nan 0.000 0.499 90 S N 1.496 117.212 115.700 0.027 0.000 2.563 90 S HA 0.329 4.799 4.470 -0.000 0.000 0.294 90 S C 0.665 175.280 174.600 0.024 0.000 1.279 90 S CA 0.129 58.351 58.200 0.036 0.000 1.069 90 S CB 0.813 64.045 63.200 0.054 0.000 0.828 90 S HN 0.606 nan 8.310 nan 0.000 0.497 91 R N 2.732 123.251 120.500 0.032 0.000 2.390 91 R HA 0.630 4.970 4.340 -0.000 0.000 0.291 91 R C -0.550 175.757 176.300 0.013 0.000 1.070 91 R CA -0.050 56.063 56.100 0.022 0.000 1.014 91 R CB 0.386 30.701 30.300 0.026 0.000 1.007 91 R HN 0.634 nan 8.270 nan 0.000 0.466 92 I N 3.035 123.602 120.570 -0.004 0.000 2.841 92 I HA 0.236 4.405 4.170 -0.000 0.000 0.298 92 I C -1.783 174.343 176.117 0.016 0.000 1.304 92 I CA -1.006 60.265 61.300 -0.047 0.000 1.019 92 I CB 2.170 40.090 38.000 -0.134 0.000 1.282 92 I HN 0.653 nan 8.210 nan 0.000 0.432 93 Y N 7.211 127.426 120.300 -0.141 0.000 2.393 93 Y HA 0.741 5.290 4.550 -0.001 0.000 0.341 93 Y C -1.501 174.313 175.900 -0.142 0.000 0.988 93 Y CA -0.626 57.400 58.100 -0.123 0.000 1.078 93 Y CB 1.238 39.630 38.460 -0.114 0.000 1.203 93 Y HN 0.334 nan 8.280 nan 0.000 0.453 94 L N 2.419 123.261 121.223 -0.636 0.000 2.479 94 L HA 0.726 5.066 4.340 -0.000 0.000 0.255 94 L C -1.820 174.641 176.870 -0.682 0.000 1.026 94 L CA -0.981 53.554 54.840 -0.508 0.000 0.842 94 L CB 2.210 44.125 42.059 -0.239 0.000 1.444 94 L HN 0.759 nan 8.230 nan 0.000 0.409 95 E N -0.016 119.946 120.200 -0.397 0.000 2.292 95 E HA 0.772 5.122 4.350 -0.000 0.000 0.272 95 E C -0.558 175.960 176.600 -0.137 0.000 0.881 95 E CA -0.676 55.564 56.400 -0.266 0.000 0.754 95 E CB 2.748 32.327 29.700 -0.202 0.000 1.201 95 E HN 1.043 nan 8.360 nan 0.000 0.425 96 G N 1.643 110.386 108.800 -0.095 0.000 2.731 96 G HA2 0.513 4.473 3.960 -0.000 0.000 0.309 96 G HA3 0.513 4.473 3.960 -0.000 0.000 0.309 96 G C -1.410 173.461 174.900 -0.049 0.000 1.273 96 G CA -0.789 44.270 45.100 -0.068 0.000 0.798 96 G HN 0.244 nan 8.290 nan 0.000 0.509 97 K N -0.157 120.212 120.400 -0.053 0.000 2.270 97 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 97 K C -0.698 175.840 176.600 -0.103 0.000 0.936 97 K CA -0.537 55.715 56.287 -0.059 0.000 0.809 97 K CB 2.702 35.176 32.500 -0.043 0.000 1.131 97 K HN 0.333 nan 8.250 nan 0.000 0.427 98 I N 1.537 122.020 120.570 -0.145 0.000 2.441 98 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 98 I C -0.312 175.584 176.117 -0.368 0.000 1.049 98 I CA 0.040 61.175 61.300 -0.276 0.000 1.381 98 I CB 0.705 38.499 38.000 -0.343 0.000 1.409 98 I HN 0.576 nan 8.210 nan 0.000 0.523 99 D N 4.679 124.839 120.400 -0.399 0.000 2.593 99 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 99 D C -1.012 175.050 176.300 -0.395 0.000 1.140 99 D CA -0.359 53.456 54.000 -0.309 0.000 0.855 99 D CB 0.960 41.702 40.800 -0.097 0.000 1.267 99 D HN 0.173 nan 8.370 nan 0.000 0.532 100 Y N 1.324 121.627 120.300 0.005 0.000 2.295 100 Y HA 0.373 4.923 4.550 -0.000 0.000 0.331 100 Y C 1.792 177.687 175.900 -0.009 0.000 1.311 100 Y CA -0.107 57.986 58.100 -0.011 0.000 1.430 100 Y CB 0.918 39.362 38.460 -0.026 0.000 1.339 100 Y HN 0.537 nan 8.280 nan 0.000 0.552 101 G N -0.447 108.422 108.800 0.114 0.000 2.433 101 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 101 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 101 G C -0.403 174.540 174.900 0.072 0.000 1.186 101 G CA 0.556 45.691 45.100 0.059 0.000 0.779 101 G HN 0.809 nan 8.290 nan 0.000 0.543 102 E N -0.955 119.241 120.200 -0.007 0.000 2.811 102 E HA -0.181 4.169 4.350 -0.000 0.000 0.150 102 E C -1.144 175.507 176.600 0.084 0.000 1.823 102 E CA 0.376 56.780 56.400 0.006 0.000 0.661 102 E CB -1.684 28.053 29.700 0.061 0.000 1.086 102 E HN 0.770 nan 8.360 nan 0.000 0.354 103 Y N -1.086 119.233 120.300 0.033 0.000 2.457 103 Y HA 0.668 5.218 4.550 -0.000 0.000 0.343 103 Y C -0.399 175.511 175.900 0.016 0.000 0.994 103 Y CA -2.149 55.965 58.100 0.023 0.000 1.031 103 Y CB 0.895 39.369 38.460 0.024 0.000 1.246 103 Y HN 0.059 nan 8.280 nan 0.000 0.449 104 M N 3.813 123.546 119.600 0.222 0.000 2.923 104 M HA 0.191 4.670 4.480 -0.000 0.000 0.311 104 M C 0.672 177.074 176.300 0.170 0.000 1.376 104 M CA -0.092 55.292 55.300 0.141 0.000 1.468 104 M CB -0.135 32.511 32.600 0.077 0.000 1.151 104 M HN 0.935 nan 8.290 nan 0.000 0.517 105 D N 1.960 122.516 120.400 0.259 0.000 2.088 105 D HA -0.174 4.466 4.640 -0.000 0.000 0.191 105 D C 1.642 178.003 176.300 0.102 0.000 0.992 105 D CA 1.955 56.097 54.000 0.235 0.000 0.831 105 D CB 0.553 41.557 40.800 0.339 0.000 0.973 105 D HN 0.541 nan 8.370 nan 0.000 0.447 106 K N -1.111 119.337 120.400 0.079 0.000 3.784 106 K HA 0.140 4.459 4.320 -0.000 0.000 0.226 106 K C 2.024 178.644 176.600 0.034 0.000 1.180 106 K CA 0.158 56.473 56.287 0.046 0.000 1.557 106 K CB -0.267 32.258 32.500 0.040 0.000 2.225 106 K HN 0.023 nan 8.250 nan 0.000 0.479 107 N N 0.522 119.238 118.700 0.028 0.000 2.061 107 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 107 N C 0.597 176.118 175.510 0.020 0.000 1.030 107 N CA 1.468 54.529 53.050 0.019 0.000 0.856 107 N CB 0.033 38.528 38.487 0.015 0.000 1.023 107 N HN 0.315 nan 8.380 nan 0.000 0.424 108 N N -2.347 116.369 118.700 0.025 0.000 2.395 108 N HA -0.054 4.685 4.740 -0.000 0.000 0.332 108 N C -1.152 174.377 175.510 0.031 0.000 1.246 108 N CA 0.046 53.113 53.050 0.028 0.000 2.049 108 N CB 0.352 38.849 38.487 0.017 0.000 2.037 108 N HN -0.185 nan 8.380 nan 0.000 1.067 109 V N 5.447 125.377 119.914 0.027 0.000 2.500 109 V HA -0.104 4.016 4.120 -0.000 0.000 0.267 109 V C 1.159 177.279 176.094 0.043 0.000 0.977 109 V CA 0.641 62.954 62.300 0.023 0.000 1.151 109 V CB -1.108 30.727 31.823 0.020 0.000 1.013 109 V HN 0.143 nan 8.190 nan 0.000 0.467 110 R N 4.466 124.978 120.500 0.020 0.000 2.577 110 R HA 0.793 5.132 4.340 -0.000 0.000 0.269 110 R C -0.107 176.147 176.300 -0.078 0.000 1.084 110 R CA -0.887 55.214 56.100 0.002 0.000 1.163 110 R CB 1.117 31.403 30.300 -0.023 0.000 1.100 110 R HN 0.464 nan 8.270 nan 0.000 0.547 111 R N -0.567 119.784 120.500 -0.248 0.000 3.041 111 R HA 0.301 4.641 4.340 -0.000 0.000 0.254 111 R C -1.465 174.517 176.300 -0.529 0.000 1.244 111 R CA -0.563 55.323 56.100 -0.356 0.000 1.023 111 R CB 1.381 31.488 30.300 -0.323 0.000 1.332 111 R HN 0.955 nan 8.270 nan 0.000 0.463 112 Q N -0.242 119.297 119.800 -0.434 0.000 2.615 112 Q HA 0.817 5.157 4.340 -0.000 0.000 0.298 112 Q C -1.667 174.210 176.000 -0.204 0.000 1.023 112 Q CA -1.203 54.425 55.803 -0.292 0.000 0.768 112 Q CB 2.222 30.909 28.738 -0.086 0.000 1.500 112 Q HN 0.522 nan 8.270 nan 0.000 0.441 113 A N 1.193 123.980 122.820 -0.056 0.000 2.893 113 A HA 0.338 4.657 4.320 -0.000 0.000 0.298 113 A C -0.544 177.070 177.584 0.051 0.000 1.227 113 A CA -0.108 51.946 52.037 0.028 0.000 0.845 113 A CB 0.640 19.698 19.000 0.097 0.000 1.430 113 A HN 0.679 nan 8.150 nan 0.000 0.493 114 T N 1.283 115.871 114.554 0.057 0.000 2.851 114 T HA 0.572 4.922 4.350 -0.000 0.000 0.298 114 T C 0.389 175.076 174.700 -0.022 0.000 0.977 114 T CA 0.788 62.894 62.100 0.011 0.000 1.126 114 T CB 0.234 69.132 68.868 0.050 0.000 0.916 114 T HN 1.303 nan 8.240 nan 0.000 0.529 115 T N 3.033 117.549 114.554 -0.064 0.000 2.887 115 T HA 0.631 4.980 4.350 -0.000 0.000 0.288 115 T C -0.238 174.400 174.700 -0.104 0.000 1.021 115 T CA -1.157 60.904 62.100 -0.065 0.000 1.000 115 T CB 0.983 69.822 68.868 -0.049 0.000 1.034 115 T HN 0.499 nan 8.240 nan 0.000 0.467 116 I N 3.652 124.160 120.570 -0.102 0.000 2.352 116 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 116 I C 0.593 176.639 176.117 -0.118 0.000 1.036 116 I CA -1.491 59.737 61.300 -0.120 0.000 1.336 116 I CB 0.390 38.307 38.000 -0.138 0.000 1.407 116 I HN 0.767 nan 8.210 nan 0.000 0.497 117 I N 3.475 124.003 120.570 -0.071 0.000 2.307 117 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 117 I C 0.505 176.597 176.117 -0.041 0.000 1.021 117 I CA -0.711 60.572 61.300 -0.028 0.000 1.224 117 I CB 1.300 39.367 38.000 0.112 0.000 1.376 117 I HN 0.565 nan 8.210 nan 0.000 0.470 118 A N 4.613 127.384 122.820 -0.082 0.000 2.488 118 A HA 0.235 4.555 4.320 -0.000 0.000 0.249 118 A C 0.330 177.907 177.584 -0.012 0.000 1.083 118 A CA -0.071 51.925 52.037 -0.068 0.000 0.768 118 A CB -0.053 18.899 19.000 -0.080 0.000 1.017 118 A HN 0.919 nan 8.150 nan 0.000 0.496 119 D N 0.482 120.874 120.400 -0.013 0.000 2.469 119 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 119 D C 0.030 176.338 176.300 0.013 0.000 1.135 119 D CA -0.074 53.935 54.000 0.015 0.000 0.834 119 D CB 0.046 40.858 40.800 0.020 0.000 1.009 119 D HN 0.520 nan 8.370 nan 0.000 0.507 120 N N 0.582 119.275 118.700 -0.012 0.000 2.493 120 N HA 0.277 5.016 4.740 -0.000 0.000 0.279 120 N C -1.700 173.790 175.510 -0.034 0.000 1.082 120 N CA -0.509 52.540 53.050 -0.001 0.000 0.963 120 N CB 1.566 40.055 38.487 0.004 0.000 1.627 120 N HN -0.116 nan 8.380 nan 0.000 0.499 121 I N 4.593 125.147 120.570 -0.028 0.000 2.439 121 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 121 I C -0.460 175.574 176.117 -0.140 0.000 1.021 121 I CA -0.667 60.549 61.300 -0.140 0.000 1.091 121 I CB 1.852 39.708 38.000 -0.239 0.000 1.242 121 I HN 0.422 nan 8.210 nan 0.000 0.439 122 I N 5.920 126.449 120.570 -0.069 0.000 2.354 122 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 122 I C -0.768 175.298 176.117 -0.085 0.000 0.989 122 I CA -0.556 60.748 61.300 0.007 0.000 1.188 122 I CB 1.353 39.399 38.000 0.076 0.000 1.342 122 I HN 0.323 nan 8.210 nan 0.000 0.457 123 F N 6.377 126.330 119.950 0.005 0.000 2.411 123 F HA 0.323 4.850 4.527 -0.001 0.000 0.355 123 F C 0.270 176.058 175.800 -0.020 0.000 1.117 123 F CA -0.529 57.463 58.000 -0.014 0.000 1.139 123 F CB 0.635 39.603 39.000 -0.054 0.000 1.120 123 F HN 0.187 nan 8.300 nan 0.000 0.493 124 L N 4.427 125.721 121.223 0.119 0.000 2.358 124 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 124 L C -0.115 176.788 176.870 0.055 0.000 1.136 124 L CA 0.040 54.917 54.840 0.061 0.000 0.970 124 L CB -0.519 41.558 42.059 0.031 0.000 1.314 124 L HN 0.615 nan 8.230 nan 0.000 0.427 125 S N 0.000 115.728 115.700 0.047 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.215 58.200 0.024 0.000 1.107 125 S CB 0.000 63.215 63.200 0.024 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517