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 3nfg_1_G DATA FIRST_RESID 5 DATA SEQUENCE RSIAIDSYQE DPSVVVSNFF KGVRVPKDTE FQLYKKRKQD QFVLHGENER DATA SEQUENCE LEYDGETDEL TTKTNQYXVG LYDKQSGKIN LYRAPVVTSK IVSKF 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.297 176.300 -0.006 0.000 0.893 5 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 5 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 6 S N 2.954 118.651 115.700 -0.006 0.000 2.430 6 S HA 0.600 5.070 4.470 -0.000 0.000 0.289 6 S C 0.130 174.726 174.600 -0.007 0.000 1.143 6 S CA -0.574 57.621 58.200 -0.007 0.000 1.067 6 S CB -0.075 63.120 63.200 -0.007 0.000 0.964 6 S HN 0.343 nan 8.310 nan 0.000 0.485 7 I N 4.551 125.117 120.570 -0.008 0.000 2.452 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 7 I C 0.880 176.993 176.117 -0.007 0.000 1.079 7 I CA -0.414 60.882 61.300 -0.007 0.000 1.387 7 I CB -0.326 37.669 38.000 -0.007 0.000 1.404 7 I HN 0.623 nan 8.210 nan 0.000 0.522 8 A N 7.878 130.696 122.820 -0.004 0.000 2.331 8 A HA 0.592 4.912 4.320 -0.000 0.000 0.283 8 A C 0.100 177.684 177.584 0.000 0.000 1.142 8 A CA -0.505 51.530 52.037 -0.003 0.000 0.812 8 A CB 0.195 19.195 19.000 0.000 0.000 1.074 8 A HN 0.680 nan 8.150 nan 0.000 0.497 9 I N 2.762 123.332 120.570 -0.001 0.000 2.308 9 I HA 0.063 4.233 4.170 -0.000 0.000 0.293 9 I C 0.687 176.816 176.117 0.020 0.000 1.078 9 I CA 0.083 61.388 61.300 0.007 0.000 1.292 9 I CB 0.908 38.904 38.000 -0.007 0.000 1.423 9 I HN 0.867 nan 8.210 nan 0.000 0.493 10 D N 3.629 124.044 120.400 0.025 0.000 2.123 10 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 10 D C 0.431 176.754 176.300 0.038 0.000 0.976 10 D CA 1.016 55.031 54.000 0.026 0.000 0.831 10 D CB 0.471 41.283 40.800 0.020 0.000 0.974 10 D HN 0.566 nan 8.370 nan 0.000 0.469 11 S N -1.863 113.871 115.700 0.057 0.000 2.537 11 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 11 S C -1.556 173.131 174.600 0.145 0.000 1.148 11 S CA -1.043 57.202 58.200 0.076 0.000 0.868 11 S CB 1.445 64.670 63.200 0.042 0.000 1.115 11 S HN 0.107 nan 8.310 nan 0.000 0.461 12 Y N 1.548 121.845 120.300 -0.004 0.000 2.346 12 Y HA 0.672 5.222 4.550 -0.000 0.000 0.332 12 Y C -0.913 174.984 175.900 -0.005 0.000 0.985 12 Y CA -0.596 57.501 58.100 -0.005 0.000 1.112 12 Y CB 2.015 40.472 38.460 -0.005 0.000 1.170 12 Y HN 0.896 nan 8.280 nan 0.000 0.447 13 Q N 4.422 123.950 119.800 -0.454 0.000 2.372 13 Q HA 0.307 4.646 4.340 -0.000 0.000 0.259 13 Q C -0.039 175.561 176.000 -0.667 0.000 0.993 13 Q CA 0.046 55.587 55.803 -0.436 0.000 0.854 13 Q CB 1.540 30.161 28.738 -0.196 0.000 1.231 13 Q HN 0.900 nan 8.270 nan 0.000 0.462 14 E N 2.369 122.202 120.200 -0.612 0.000 2.190 14 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 14 E C -0.403 176.076 176.600 -0.202 0.000 0.978 14 E CA 0.336 56.472 56.400 -0.440 0.000 0.839 14 E CB 0.541 30.067 29.700 -0.290 0.000 0.787 14 E HN 0.698 nan 8.360 nan 0.000 0.473 15 D N 1.485 121.789 120.400 -0.160 0.000 2.339 15 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 15 D C -2.237 174.012 176.300 -0.085 0.000 1.115 15 D CA -1.201 52.742 54.000 -0.096 0.000 0.917 15 D CB 0.590 41.345 40.800 -0.075 0.000 1.192 15 D HN -0.016 nan 8.370 nan 0.000 0.428 16 P HA 0.017 nan 4.420 nan 0.000 0.268 16 P C 0.071 177.338 177.300 -0.054 0.000 1.204 16 P CA 0.146 63.214 63.100 -0.054 0.000 0.768 16 P CB 0.782 32.456 31.700 -0.044 0.000 0.842 17 S N 1.332 117.000 115.700 -0.052 0.000 4.403 17 S HA 0.201 4.671 4.470 -0.000 0.000 0.183 17 S C 0.482 175.056 174.600 -0.044 0.000 1.070 17 S CA 0.177 58.348 58.200 -0.047 0.000 1.145 17 S CB -0.499 62.672 63.200 -0.049 0.000 1.585 17 S HN 0.298 nan 8.310 nan 0.000 0.634 18 V N 0.593 120.480 119.914 -0.045 0.000 2.966 18 V HA 0.960 5.080 4.120 -0.000 0.000 0.317 18 V C -0.594 175.465 176.094 -0.058 0.000 1.070 18 V CA -0.813 61.457 62.300 -0.049 0.000 1.008 18 V CB 1.565 33.362 31.823 -0.042 0.000 1.070 18 V HN 0.442 nan 8.190 nan 0.000 0.457 19 V N 1.933 121.801 119.914 -0.077 0.000 2.709 19 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 19 V C -0.341 175.689 176.094 -0.106 0.000 1.062 19 V CA -0.556 61.689 62.300 -0.092 0.000 0.901 19 V CB 1.940 33.694 31.823 -0.115 0.000 1.003 19 V HN 0.792 nan 8.190 nan 0.000 0.425 20 V N 3.363 123.221 119.914 -0.094 0.000 2.318 20 V HA 0.387 4.507 4.120 -0.000 0.000 0.271 20 V C 0.447 176.459 176.094 -0.137 0.000 1.030 20 V CA 0.009 62.252 62.300 -0.094 0.000 0.844 20 V CB 1.347 33.131 31.823 -0.065 0.000 1.015 20 V HN 0.883 nan 8.190 nan 0.000 0.460 21 S N 4.246 119.842 115.700 -0.173 0.000 2.541 21 S HA 0.487 4.957 4.470 -0.000 0.000 0.283 21 S C -0.258 174.159 174.600 -0.304 0.000 1.196 21 S CA -0.598 57.419 58.200 -0.304 0.000 1.062 21 S CB 0.846 63.803 63.200 -0.405 0.000 1.009 21 S HN 0.833 nan 8.310 nan 0.000 0.502 22 N N 3.458 121.911 118.700 -0.411 0.000 2.483 22 N HA 0.464 5.204 4.740 -0.000 0.000 0.267 22 N C -0.986 174.306 175.510 -0.362 0.000 0.998 22 N CA -0.395 52.498 53.050 -0.261 0.000 0.918 22 N CB 0.282 38.684 38.487 -0.142 0.000 1.215 22 N HN 0.426 nan 8.380 nan 0.000 0.500 23 F N 1.710 121.627 119.950 -0.055 0.000 2.678 23 F HA 0.554 5.081 4.527 -0.000 0.000 0.166 23 F C 0.347 176.177 175.800 0.050 0.000 1.247 23 F CA -0.341 57.644 58.000 -0.026 0.000 0.970 23 F CB -0.073 38.796 39.000 -0.219 0.000 1.771 23 F HN 0.325 nan 8.300 nan 0.000 0.596 24 F N -1.095 119.007 119.950 0.255 0.000 2.576 24 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 24 F C -0.890 174.968 175.800 0.097 0.000 1.078 24 F CA -1.878 56.199 58.000 0.128 0.000 0.921 24 F CB 0.766 39.826 39.000 0.101 0.000 1.232 24 F HN -0.036 nan 8.300 nan 0.000 0.459 25 K N 1.743 122.240 120.400 0.161 0.000 2.453 25 K HA 0.392 4.712 4.320 -0.000 0.000 0.280 25 K C 0.818 177.476 176.600 0.097 0.000 1.045 25 K CA 1.041 57.373 56.287 0.074 0.000 1.059 25 K CB 0.110 32.659 32.500 0.082 0.000 0.901 25 K HN 1.149 nan 8.250 nan 0.000 0.475 26 G N 1.466 110.254 108.800 -0.020 0.000 2.163 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.213 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.213 26 G C 0.108 174.953 174.900 -0.093 0.000 0.991 26 G CA -0.133 44.969 45.100 0.004 0.000 0.653 26 G HN 0.537 nan 8.290 nan 0.000 0.518 27 V N 0.879 120.515 119.914 -0.464 0.000 2.763 27 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 27 V C 0.674 176.564 176.094 -0.339 0.000 1.059 27 V CA 0.381 62.237 62.300 -0.740 0.000 1.138 27 V CB 0.707 31.753 31.823 -1.295 0.000 0.940 27 V HN 0.400 nan 8.190 nan 0.000 0.489 28 R N 4.261 124.616 120.500 -0.242 0.000 2.538 28 R HA 0.584 4.924 4.340 -0.000 0.000 0.292 28 R C -1.616 174.590 176.300 -0.156 0.000 1.008 28 R CA -0.691 55.320 56.100 -0.148 0.000 0.896 28 R CB 2.322 32.584 30.300 -0.064 0.000 1.187 28 R HN 0.575 nan 8.270 nan 0.000 0.440 29 V N 4.480 124.314 119.914 -0.133 0.000 2.370 29 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 29 V C -1.920 174.167 176.094 -0.013 0.000 1.023 29 V CA -1.917 60.334 62.300 -0.081 0.000 0.857 29 V CB 1.299 33.108 31.823 -0.024 0.000 0.985 29 V HN 0.657 nan 8.190 nan 0.000 0.443 30 P HA 0.089 nan 4.420 nan 0.000 0.265 30 P C 0.851 178.162 177.300 0.020 0.000 1.193 30 P CA -0.309 62.790 63.100 -0.001 0.000 0.765 30 P CB 0.465 32.158 31.700 -0.012 0.000 0.823 31 K N 2.580 122.991 120.400 0.018 0.000 2.160 31 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 31 K C 0.988 177.606 176.600 0.030 0.000 1.047 31 K CA 1.940 58.244 56.287 0.028 0.000 0.930 31 K CB -0.449 32.062 32.500 0.018 0.000 0.720 31 K HN 0.468 nan 8.250 nan 0.000 0.450 32 D N 0.860 121.267 120.400 0.013 0.000 2.269 32 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 32 D C -0.002 176.290 176.300 -0.013 0.000 0.963 32 D CA 0.594 54.594 54.000 0.001 0.000 0.864 32 D CB -0.704 40.090 40.800 -0.009 0.000 0.936 32 D HN 0.094 nan 8.370 nan 0.000 0.505 33 T N 2.200 116.739 114.554 -0.024 0.000 2.822 33 T HA 0.046 4.396 4.350 -0.000 0.000 0.288 33 T C 0.211 174.850 174.700 -0.103 0.000 0.991 33 T CA 0.288 62.319 62.100 -0.115 0.000 1.176 33 T CB 0.772 69.552 68.868 -0.147 0.000 0.951 33 T HN 0.113 nan 8.240 nan 0.000 0.526 34 E N 2.498 122.588 120.200 -0.183 0.000 2.166 34 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 34 E C -0.748 175.727 176.600 -0.209 0.000 0.941 34 E CA -0.455 55.899 56.400 -0.077 0.000 0.784 34 E CB 1.378 31.064 29.700 -0.025 0.000 1.115 34 E HN 0.481 nan 8.360 nan 0.000 0.399 35 F N 0.963 120.934 119.950 0.034 0.000 2.556 35 F HA 0.360 4.887 4.527 -0.000 0.000 0.327 35 F C 0.134 175.939 175.800 0.009 0.000 1.059 35 F CA -0.905 57.121 58.000 0.044 0.000 0.953 35 F CB 1.813 40.844 39.000 0.052 0.000 1.227 35 F HN 0.238 nan 8.300 nan 0.000 0.478 36 Q N 1.498 121.419 119.800 0.201 0.000 2.375 36 Q HA 0.614 4.954 4.340 -0.000 0.000 0.271 36 Q C -1.713 174.223 176.000 -0.106 0.000 1.074 36 Q CA -0.752 55.035 55.803 -0.026 0.000 0.808 36 Q CB 2.806 31.488 28.738 -0.094 0.000 1.327 36 Q HN 0.484 nan 8.270 nan 0.000 0.441 37 L N 2.423 123.474 121.223 -0.286 0.000 2.307 37 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 37 L C -1.806 174.802 176.870 -0.437 0.000 1.023 37 L CA -0.285 54.429 54.840 -0.211 0.000 0.810 37 L CB 0.684 42.681 42.059 -0.104 0.000 1.231 37 L HN 0.584 nan 8.230 nan 0.000 0.423 38 Y N 3.807 124.121 120.300 0.024 0.000 2.391 38 Y HA 0.530 5.080 4.550 -0.000 0.000 0.341 38 Y C -0.211 175.694 175.900 0.009 0.000 0.965 38 Y CA -0.703 57.407 58.100 0.017 0.000 1.067 38 Y CB 1.769 40.240 38.460 0.019 0.000 1.199 38 Y HN 0.446 nan 8.280 nan 0.000 0.450 39 K N 3.189 123.669 120.400 0.133 0.000 2.270 39 K HA 0.364 4.684 4.320 -0.000 0.000 0.255 39 K C -0.869 175.776 176.600 0.075 0.000 0.936 39 K CA -0.945 55.387 56.287 0.076 0.000 0.809 39 K CB 1.300 33.821 32.500 0.036 0.000 1.131 39 K HN 0.675 nan 8.250 nan 0.000 0.427 40 K N 3.303 123.735 120.400 0.054 0.000 2.412 40 K HA 0.061 4.381 4.320 -0.000 0.000 0.281 40 K C -0.413 176.206 176.600 0.032 0.000 1.027 40 K CA -0.043 56.268 56.287 0.039 0.000 0.989 40 K CB 0.591 33.107 32.500 0.026 0.000 0.935 40 K HN 0.499 nan 8.250 nan 0.000 0.475 41 R N 3.828 124.347 120.500 0.031 0.000 2.404 41 R HA 0.058 4.398 4.340 -0.000 0.000 0.315 41 R C -0.401 175.912 176.300 0.023 0.000 1.032 41 R CA 0.489 56.606 56.100 0.028 0.000 0.992 41 R CB 0.497 30.813 30.300 0.026 0.000 0.959 41 R HN 0.400 nan 8.270 nan 0.000 0.428 42 K N 2.918 123.331 120.400 0.022 0.000 2.471 42 K HA 0.127 4.447 4.320 -0.000 0.000 0.252 42 K C -0.766 175.849 176.600 0.026 0.000 0.938 42 K CA -0.731 55.567 56.287 0.018 0.000 0.796 42 K CB 2.627 35.132 32.500 0.008 0.000 1.161 42 K HN 0.460 nan 8.250 nan 0.000 0.425 43 Q N 2.171 121.993 119.800 0.036 0.000 2.327 43 Q HA 0.059 4.399 4.340 -0.000 0.000 0.254 43 Q C -0.578 175.443 176.000 0.034 0.000 0.952 43 Q CA -0.089 55.752 55.803 0.062 0.000 0.884 43 Q CB 0.858 29.647 28.738 0.085 0.000 1.224 43 Q HN 0.421 nan 8.270 nan 0.000 0.422 44 D N 2.377 122.797 120.400 0.033 0.000 2.354 44 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 44 D C -0.615 175.580 176.300 -0.175 0.000 1.138 44 D CA 0.059 53.968 54.000 -0.152 0.000 0.958 44 D CB 1.023 41.603 40.800 -0.367 0.000 1.144 44 D HN 0.495 nan 8.370 nan 0.000 0.458 45 Q N 0.617 120.218 119.800 -0.332 0.000 2.312 45 Q HA 0.475 4.815 4.340 -0.000 0.000 0.263 45 Q C -1.060 174.721 176.000 -0.365 0.000 0.995 45 Q CA -0.567 55.130 55.803 -0.178 0.000 0.853 45 Q CB 1.646 30.334 28.738 -0.082 0.000 1.300 45 Q HN 0.295 nan 8.270 nan 0.000 0.448 46 F N 0.346 120.314 119.950 0.029 0.000 2.593 46 F HA 0.591 5.118 4.527 -0.000 0.000 0.320 46 F C -0.221 175.596 175.800 0.027 0.000 1.060 46 F CA -1.172 56.845 58.000 0.027 0.000 0.940 46 F CB 1.666 40.681 39.000 0.026 0.000 1.268 46 F HN 0.243 nan 8.300 nan 0.000 0.475 47 V N 1.117 121.176 119.914 0.243 0.000 2.604 47 V HA 0.797 4.917 4.120 -0.000 0.000 0.305 47 V C -1.509 174.681 176.094 0.160 0.000 1.043 47 V CA -0.872 61.523 62.300 0.159 0.000 0.888 47 V CB 1.637 33.523 31.823 0.105 0.000 0.995 47 V HN 0.684 nan 8.190 nan 0.000 0.429 48 L N 4.044 125.344 121.223 0.127 0.000 2.333 48 L HA 0.785 5.125 4.340 -0.000 0.000 0.280 48 L C -0.820 176.142 176.870 0.154 0.000 1.004 48 L CA -0.135 54.769 54.840 0.106 0.000 0.820 48 L CB 1.470 43.557 42.059 0.047 0.000 1.247 48 L HN 1.023 nan 8.230 nan 0.000 0.416 49 H N 3.062 122.164 119.070 0.053 0.000 2.600 49 H HA 0.836 5.392 4.556 -0.000 0.000 0.357 49 H C -0.641 174.726 175.328 0.065 0.000 1.106 49 H CA -0.107 55.981 56.048 0.067 0.000 1.193 49 H CB 1.902 31.698 29.762 0.056 0.000 1.594 49 H HN 0.799 nan 8.280 nan 0.000 0.526 50 G N 2.939 111.419 108.800 -0.533 0.000 2.612 50 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 50 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 50 G C -1.402 173.325 174.900 -0.289 0.000 1.336 50 G CA -0.695 44.214 45.100 -0.319 0.000 0.953 50 G HN 0.612 nan 8.290 nan 0.000 0.482 51 E N -0.316 119.838 120.200 -0.077 0.000 2.367 51 E HA 0.421 4.771 4.350 -0.000 0.000 0.273 51 E C -0.734 175.925 176.600 0.099 0.000 0.903 51 E CA -0.822 55.605 56.400 0.045 0.000 0.764 51 E CB 2.342 32.077 29.700 0.057 0.000 1.252 51 E HN 0.377 nan 8.360 nan 0.000 0.446 52 N N 0.087 118.859 118.700 0.121 0.000 3.369 52 N HA 0.119 4.859 4.740 -0.000 0.000 0.362 52 N C 0.389 175.933 175.510 0.056 0.000 1.523 52 N CA -0.298 52.810 53.050 0.097 0.000 0.684 52 N CB 0.693 39.265 38.487 0.143 0.000 1.796 52 N HN 0.554 nan 8.380 nan 0.000 0.641 53 E N 0.446 120.672 120.200 0.043 0.000 2.140 53 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 53 E C 1.305 177.918 176.600 0.021 0.000 0.973 53 E CA 0.906 57.323 56.400 0.028 0.000 0.829 53 E CB 0.463 30.175 29.700 0.022 0.000 0.781 53 E HN 0.379 nan 8.360 nan 0.000 0.466 54 R N 0.063 120.574 120.500 0.019 0.000 2.121 54 R HA 0.301 4.641 4.340 -0.000 0.000 0.206 54 R C 0.687 176.972 176.300 -0.025 0.000 1.094 54 R CA 0.117 56.217 56.100 0.001 0.000 1.055 54 R CB 0.413 30.715 30.300 0.002 0.000 0.964 54 R HN 0.048 nan 8.270 nan 0.000 0.473 55 L N 0.840 122.043 121.223 -0.032 0.000 2.330 55 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 55 L C -0.612 176.149 176.870 -0.180 0.000 1.013 55 L CA -0.773 53.970 54.840 -0.162 0.000 0.816 55 L CB 1.966 43.828 42.059 -0.329 0.000 1.287 55 L HN 0.010 nan 8.230 nan 0.000 0.435 56 E N 0.835 120.860 120.200 -0.291 0.000 2.187 56 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 56 E C -1.810 174.555 176.600 -0.391 0.000 0.896 56 E CA -0.634 55.651 56.400 -0.191 0.000 0.766 56 E CB 2.228 31.915 29.700 -0.022 0.000 1.142 56 E HN 0.354 nan 8.360 nan 0.000 0.408 57 Y N 1.412 121.621 120.300 -0.153 0.000 2.328 57 Y HA 0.328 4.878 4.550 -0.000 0.000 0.336 57 Y C -0.148 175.700 175.900 -0.087 0.000 0.960 57 Y CA -0.730 57.301 58.100 -0.114 0.000 1.134 57 Y CB 1.522 39.903 38.460 -0.131 0.000 1.166 57 Y HN 0.267 nan 8.280 nan 0.000 0.464 58 D N 2.316 122.783 120.400 0.111 0.000 2.936 58 D HA 0.536 5.176 4.640 -0.000 0.000 0.238 58 D C -0.532 175.826 176.300 0.097 0.000 1.248 58 D CA -0.301 53.782 54.000 0.139 0.000 0.903 58 D CB 2.469 43.364 40.800 0.158 0.000 1.544 58 D HN 0.812 nan 8.370 nan 0.000 0.543 59 G N 1.109 109.967 108.800 0.097 0.000 2.695 59 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 59 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 59 G C -1.348 173.598 174.900 0.076 0.000 1.410 59 G CA -0.740 44.402 45.100 0.070 0.000 0.844 59 G HN 0.451 nan 8.290 nan 0.000 0.478 60 E N -1.390 118.849 120.200 0.065 0.000 2.430 60 E HA 0.596 4.946 4.350 -0.000 0.000 0.279 60 E C -0.617 176.029 176.600 0.075 0.000 1.003 60 E CA -1.008 55.441 56.400 0.081 0.000 0.801 60 E CB 1.398 31.140 29.700 0.071 0.000 1.313 60 E HN 0.618 nan 8.360 nan 0.000 0.459 61 T N -1.365 113.254 114.554 0.107 0.000 2.868 61 T HA 0.209 4.559 4.350 -0.000 0.000 0.292 61 T C -0.173 174.575 174.700 0.080 0.000 1.028 61 T CA -0.651 61.514 62.100 0.108 0.000 1.059 61 T CB 0.924 69.903 68.868 0.184 0.000 0.991 61 T HN 0.520 nan 8.240 nan 0.000 0.531 62 D N 0.172 120.618 120.400 0.077 0.000 2.313 62 D HA 0.126 4.766 4.640 -0.000 0.000 0.239 62 D C 1.149 177.492 176.300 0.072 0.000 1.142 62 D CA -0.405 53.635 54.000 0.067 0.000 0.847 62 D CB 0.959 41.799 40.800 0.066 0.000 1.082 62 D HN 0.724 nan 8.370 nan 0.000 0.480 63 E N 2.884 123.116 120.200 0.054 0.000 2.086 63 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 63 E C 1.575 178.202 176.600 0.046 0.000 1.012 63 E CA 0.953 57.380 56.400 0.044 0.000 0.812 63 E CB 0.097 29.814 29.700 0.030 0.000 0.743 63 E HN 0.540 nan 8.360 nan 0.000 0.453 64 L N 0.712 121.962 121.223 0.045 0.000 2.056 64 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 64 L C 2.366 179.267 176.870 0.053 0.000 1.078 64 L CA 2.055 56.919 54.840 0.041 0.000 0.749 64 L CB -0.802 41.278 42.059 0.035 0.000 0.901 64 L HN 0.097 nan 8.230 nan 0.000 0.433 65 T N -1.457 113.142 114.554 0.076 0.000 2.720 65 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 65 T C 1.790 176.555 174.700 0.110 0.000 1.037 65 T CA 1.908 64.073 62.100 0.108 0.000 1.144 65 T CB -0.583 68.386 68.868 0.168 0.000 0.864 65 T HN 0.371 nan 8.240 nan 0.000 0.444 66 T N 1.441 116.063 114.554 0.114 0.000 2.737 66 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 66 T C 1.980 176.718 174.700 0.065 0.000 1.040 66 T CA 1.301 63.465 62.100 0.107 0.000 1.142 66 T CB -0.180 68.746 68.868 0.097 0.000 0.861 66 T HN 0.439 nan 8.240 nan 0.000 0.456 67 K N -0.187 120.240 120.400 0.046 0.000 2.186 67 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 67 K C 2.410 179.019 176.600 0.016 0.000 1.052 67 K CA 1.151 57.455 56.287 0.028 0.000 0.965 67 K CB 0.144 32.658 32.500 0.023 0.000 0.746 67 K HN 0.242 nan 8.250 nan 0.000 0.457 68 T N 0.144 114.706 114.554 0.014 0.000 2.983 68 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 68 T C 0.298 174.979 174.700 -0.032 0.000 1.037 68 T CA 0.544 62.642 62.100 -0.004 0.000 1.142 68 T CB 0.014 68.882 68.868 0.001 0.000 0.876 68 T HN 0.124 nan 8.240 nan 0.000 0.455 69 N N 1.006 119.677 118.700 -0.047 0.000 2.262 69 N HA 0.477 5.217 4.740 -0.000 0.000 0.295 69 N C -1.249 174.166 175.510 -0.158 0.000 1.161 69 N CA -0.929 52.033 53.050 -0.146 0.000 0.767 69 N CB 1.733 40.060 38.487 -0.266 0.000 1.499 69 N HN 0.297 nan 8.380 nan 0.000 0.476 70 Q N 0.426 120.093 119.800 -0.221 0.000 2.365 70 Q HA 0.527 4.867 4.340 -0.000 0.000 0.269 70 Q C -1.424 174.407 176.000 -0.282 0.000 1.061 70 Q CA -0.721 55.002 55.803 -0.132 0.000 0.816 70 Q CB 1.707 30.428 28.738 -0.027 0.000 1.325 70 Q HN 0.536 nan 8.270 nan 0.000 0.446 74 G N 3.600 112.497 108.800 0.161 0.000 2.495 74 G HA2 0.760 4.720 3.960 -0.000 0.000 0.318 74 G HA3 0.760 4.720 3.960 -0.000 0.000 0.318 74 G C -1.355 173.650 174.900 0.174 0.000 1.257 74 G CA -0.694 44.514 45.100 0.180 0.000 0.962 74 G HN 0.614 nan 8.290 nan 0.000 0.483 75 L N 2.411 123.759 121.223 0.209 0.000 2.301 75 L HA 0.312 4.652 4.340 -0.000 0.000 0.278 75 L C -0.930 176.052 176.870 0.186 0.000 1.022 75 L CA -0.934 54.009 54.840 0.171 0.000 0.854 75 L CB 1.076 43.232 42.059 0.163 0.000 1.226 75 L HN 0.584 nan 8.230 nan 0.000 0.429 76 Y N 3.287 123.614 120.300 0.045 0.000 2.323 76 Y HA 0.282 4.832 4.550 -0.000 0.000 0.331 76 Y C -0.202 175.713 175.900 0.024 0.000 1.092 76 Y CA -0.697 57.421 58.100 0.031 0.000 1.150 76 Y CB 1.276 39.751 38.460 0.025 0.000 1.200 76 Y HN 0.429 nan 8.280 nan 0.000 0.472 77 D N 6.374 126.426 120.400 -0.580 0.000 2.454 77 D HA 0.156 4.796 4.640 -0.000 0.000 0.225 77 D C 0.350 176.132 176.300 -0.864 0.000 1.081 77 D CA -0.134 53.557 54.000 -0.515 0.000 0.864 77 D CB 1.058 41.706 40.800 -0.254 0.000 1.040 77 D HN 0.788 nan 8.370 nan 0.000 0.517 78 K N 2.201 122.202 120.400 -0.664 0.000 2.059 78 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 78 K C 1.661 178.125 176.600 -0.227 0.000 1.050 78 K CA 1.498 57.556 56.287 -0.381 0.000 0.927 78 K CB 0.130 32.571 32.500 -0.099 0.000 0.714 78 K HN 0.309 nan 8.250 nan 0.000 0.447 79 Q N 0.935 120.629 119.800 -0.177 0.000 1.990 79 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 79 Q C 2.081 178.023 176.000 -0.098 0.000 0.980 79 Q CA 2.464 58.205 55.803 -0.104 0.000 0.832 79 Q CB -0.208 28.483 28.738 -0.078 0.000 0.897 79 Q HN 0.343 nan 8.270 nan 0.000 0.427 80 S N -1.550 114.076 115.700 -0.123 0.000 2.489 80 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 80 S C 1.330 175.887 174.600 -0.071 0.000 0.995 80 S CA 0.593 58.743 58.200 -0.083 0.000 0.934 80 S CB -0.310 62.847 63.200 -0.072 0.000 0.771 80 S HN 0.755 nan 8.310 nan 0.000 0.522 81 G N 1.193 109.916 108.800 -0.128 0.000 2.246 81 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.273 81 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.273 81 G C -0.248 174.689 174.900 0.062 0.000 1.055 81 G CA 0.369 45.464 45.100 -0.008 0.000 0.851 81 G HN 0.628 nan 8.290 nan 0.000 0.500 82 K N -0.872 119.518 120.400 -0.016 0.000 2.318 82 K HA 0.782 5.102 4.320 -0.000 0.000 0.249 82 K C -0.452 176.212 176.600 0.107 0.000 0.942 82 K CA -0.982 55.332 56.287 0.045 0.000 0.808 82 K CB 2.613 35.113 32.500 0.000 0.000 1.189 82 K HN 0.192 nan 8.250 nan 0.000 0.428 83 I N 1.306 121.960 120.570 0.141 0.000 2.689 83 I HA 0.272 4.442 4.170 -0.000 0.000 0.299 83 I C -1.516 174.644 176.117 0.072 0.000 1.059 83 I CA -0.775 60.622 61.300 0.162 0.000 1.055 83 I CB 1.923 40.036 38.000 0.189 0.000 1.243 83 I HN 0.589 nan 8.210 nan 0.000 0.425 84 N N 6.979 125.726 118.700 0.078 0.000 2.479 84 N HA 0.519 5.259 4.740 -0.000 0.000 0.261 84 N C -1.507 173.972 175.510 -0.052 0.000 0.979 84 N CA -0.485 52.560 53.050 -0.009 0.000 0.930 84 N CB 1.526 40.065 38.487 0.087 0.000 1.172 84 N HN 0.348 nan 8.380 nan 0.000 0.499 85 L N 2.514 123.607 121.223 -0.216 0.000 2.325 85 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 85 L C -0.965 175.655 176.870 -0.415 0.000 1.054 85 L CA -0.709 54.036 54.840 -0.159 0.000 0.804 85 L CB 0.573 42.589 42.059 -0.072 0.000 1.200 85 L HN 0.476 nan 8.230 nan 0.000 0.436 86 Y N 1.486 121.801 120.300 0.026 0.000 2.331 86 Y HA 0.373 4.923 4.550 -0.000 0.000 0.326 86 Y C -0.083 175.833 175.900 0.027 0.000 1.020 86 Y CA -0.731 57.381 58.100 0.021 0.000 1.136 86 Y CB 1.585 40.052 38.460 0.011 0.000 1.157 86 Y HN 0.477 nan 8.280 nan 0.000 0.444 87 R N 2.487 123.072 120.500 0.140 0.000 2.489 87 R HA 0.685 5.025 4.340 -0.000 0.000 0.287 87 R C -0.906 175.458 176.300 0.107 0.000 1.053 87 R CA 0.038 56.207 56.100 0.115 0.000 1.036 87 R CB 0.345 30.700 30.300 0.092 0.000 0.966 87 R HN 0.809 nan 8.270 nan 0.000 0.432 88 A N 6.342 129.222 122.820 0.100 0.000 2.422 88 A HA 0.531 4.851 4.320 -0.000 0.000 0.302 88 A C -2.571 175.021 177.584 0.014 0.000 1.041 88 A CA -1.662 50.389 52.037 0.023 0.000 0.708 88 A CB 1.602 20.607 19.000 0.009 0.000 1.257 88 A HN 0.616 nan 8.150 nan 0.000 0.414 89 P HA 0.354 nan 4.420 nan 0.000 0.275 89 P C -0.633 176.579 177.300 -0.146 0.000 1.227 89 P CA -0.131 62.912 63.100 -0.095 0.000 0.781 89 P CB 1.097 32.587 31.700 -0.351 0.000 0.906 90 V N 4.036 123.846 119.914 -0.173 0.000 2.333 90 V HA 0.213 4.333 4.120 -0.000 0.000 0.274 90 V C 0.654 176.667 176.094 -0.134 0.000 1.028 90 V CA -0.572 61.554 62.300 -0.290 0.000 0.851 90 V CB 1.175 32.575 31.823 -0.704 0.000 1.000 90 V HN 0.458 nan 8.190 nan 0.000 0.456 91 V N 2.540 122.396 119.914 -0.097 0.000 2.630 91 V HA 0.742 4.862 4.120 -0.000 0.000 0.305 91 V C 0.052 176.126 176.094 -0.034 0.000 1.046 91 V CA -0.226 62.056 62.300 -0.030 0.000 0.934 91 V CB 1.885 33.709 31.823 0.001 0.000 1.003 91 V HN 0.687 nan 8.190 nan 0.000 0.451 92 T N 3.599 118.150 114.554 -0.005 0.000 2.794 92 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 92 T C -0.109 174.602 174.700 0.019 0.000 0.987 92 T CA -0.239 61.861 62.100 -0.000 0.000 0.993 92 T CB 1.300 70.170 68.868 0.004 0.000 0.939 92 T HN 0.955 nan 8.240 nan 0.000 0.449 93 S N 2.384 118.097 115.700 0.023 0.000 2.599 93 S HA 0.628 5.098 4.470 -0.000 0.000 0.294 93 S C -0.703 173.920 174.600 0.038 0.000 1.094 93 S CA -1.084 57.142 58.200 0.043 0.000 0.931 93 S CB 1.885 65.123 63.200 0.063 0.000 1.093 93 S HN 0.521 nan 8.310 nan 0.000 0.488 94 K N 1.082 121.503 120.400 0.035 0.000 2.318 94 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 94 K C -1.257 175.321 176.600 -0.037 0.000 0.942 94 K CA -0.492 55.798 56.287 0.005 0.000 0.808 94 K CB 1.749 34.249 32.500 0.001 0.000 1.189 94 K HN 0.476 nan 8.250 nan 0.000 0.428 95 I N 2.202 122.719 120.570 -0.088 0.000 2.378 95 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 95 I C -0.812 175.195 176.117 -0.184 0.000 0.992 95 I CA -1.088 60.072 61.300 -0.233 0.000 1.154 95 I CB 1.745 39.582 38.000 -0.272 0.000 1.315 95 I HN 0.130 nan 8.210 nan 0.000 0.448 96 V N 4.553 124.336 119.914 -0.218 0.000 2.638 96 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 96 V C 0.030 176.039 176.094 -0.142 0.000 1.052 96 V CA -0.668 61.552 62.300 -0.132 0.000 0.885 96 V CB 2.352 34.130 31.823 -0.076 0.000 0.999 96 V HN 0.881 nan 8.190 nan 0.000 0.424 97 S N 3.752 119.393 115.700 -0.098 0.000 2.565 97 S HA 0.293 4.763 4.470 -0.000 0.000 0.276 97 S C 0.689 175.259 174.600 -0.051 0.000 1.326 97 S CA -0.477 57.675 58.200 -0.079 0.000 1.045 97 S CB 0.952 64.119 63.200 -0.055 0.000 0.918 97 S HN 0.705 nan 8.310 nan 0.000 0.505 98 K N 1.580 121.956 120.400 -0.039 0.000 2.365 98 K HA 0.208 4.528 4.320 -0.000 0.000 0.199 98 K C 1.088 177.681 176.600 -0.012 0.000 1.045 98 K CA 0.885 57.162 56.287 -0.016 0.000 0.962 98 K CB -1.121 31.377 32.500 -0.004 0.000 0.759 98 K HN 0.887 nan 8.250 nan 0.000 0.469 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 99 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574