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 2de5_1_E DATA FIRST_RESID 3 DATA SEQUENCE QIWLKVCAAS DMQPGTIRRV NRVGAAPLAV YRVGDQFYAT EDTCTHGIAS DATA SEQUENCE LSEGTLDGDV IECPFHGGAF NVCTGMPASS PCTVPLGVFE VEVKEGEVYV DATA SEQUENCE AGEKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 I N 0.104 120.634 120.570 -0.066 0.000 2.127 4 I HA -0.170 4.002 4.170 0.003 0.000 0.241 4 I C 0.453 176.325 176.117 -0.409 0.000 1.075 4 I CA 1.879 63.028 61.300 -0.253 0.000 1.334 4 I CB 0.048 37.903 38.000 -0.241 0.000 1.040 4 I HN 0.142 nan 8.210 nan 0.000 0.405 5 W N 0.481 121.812 121.300 0.052 0.000 2.538 5 W HA 0.509 5.171 4.660 0.003 0.000 0.322 5 W C -0.698 175.918 176.519 0.162 0.000 1.028 5 W CA -0.737 56.665 57.345 0.094 0.000 1.228 5 W CB 1.029 30.490 29.460 0.001 0.000 1.356 5 W HN -0.297 nan 8.180 nan 0.000 0.452 6 L N 4.109 125.561 121.223 0.381 0.000 2.289 6 L HA 0.332 4.674 4.340 0.003 0.000 0.285 6 L C 0.311 177.303 176.870 0.203 0.000 1.049 6 L CA -0.854 54.127 54.840 0.234 0.000 0.804 6 L CB 1.448 43.569 42.059 0.103 0.000 1.195 6 L HN 0.459 nan 8.230 nan 0.000 0.428 7 K N 3.223 123.678 120.400 0.091 0.000 2.363 7 K HA 0.203 4.524 4.320 0.003 0.000 0.289 7 K C 0.210 176.708 176.600 -0.170 0.000 1.063 7 K CA -0.248 55.940 56.287 -0.165 0.000 0.967 7 K CB 0.862 33.307 32.500 -0.092 0.000 0.987 7 K HN 0.497 nan 8.250 nan 0.000 0.473 8 V N 4.100 123.863 119.914 -0.252 0.000 2.398 8 V HA -0.001 4.121 4.120 0.003 0.000 0.236 8 V C 0.717 176.710 176.094 -0.169 0.000 1.054 8 V CA 0.989 63.190 62.300 -0.166 0.000 1.060 8 V CB -0.174 31.565 31.823 -0.140 0.000 0.707 8 V HN 1.117 nan 8.190 nan 0.000 0.480 9 C N -1.765 117.401 119.300 -0.223 0.000 3.241 9 C HA 0.770 5.232 4.460 0.003 0.000 0.354 9 C C -0.256 174.610 174.990 -0.206 0.000 1.462 9 C CA -1.041 57.874 59.018 -0.172 0.000 1.169 9 C CB 0.795 28.477 27.740 -0.096 0.000 1.618 9 C HN 0.707 nan 8.230 nan 0.000 0.429 10 A N 0.471 123.208 122.820 -0.138 0.000 2.354 10 A HA 0.697 5.019 4.320 0.003 0.000 0.269 10 A C 1.351 178.870 177.584 -0.107 0.000 1.109 10 A CA 0.391 52.352 52.037 -0.128 0.000 0.800 10 A CB 0.413 19.369 19.000 -0.074 0.000 1.045 10 A HN 2.514 nan 8.150 nan 0.000 0.489 11 A N 1.795 124.524 122.820 -0.150 0.000 2.084 11 A HA -0.099 4.223 4.320 0.003 0.000 0.221 11 A C 2.308 179.956 177.584 0.106 0.000 1.161 11 A CA 2.269 54.260 52.037 -0.077 0.000 0.653 11 A CB -0.626 18.307 19.000 -0.112 0.000 0.802 11 A HN 1.223 nan 8.150 nan 0.000 0.457 12 S N -0.250 115.470 115.700 0.032 0.000 2.453 12 S HA -0.114 4.358 4.470 0.003 0.000 0.231 12 S C 1.160 175.784 174.600 0.041 0.000 1.005 12 S CA 1.167 59.390 58.200 0.040 0.000 0.949 12 S CB -0.463 62.743 63.200 0.011 0.000 0.774 12 S HN 0.601 nan 8.310 nan 0.000 0.510 13 D N 0.878 121.298 120.400 0.033 0.000 2.363 13 D HA 0.110 4.752 4.640 0.003 0.000 0.226 13 D C 0.089 176.421 176.300 0.054 0.000 1.020 13 D CA 0.588 54.605 54.000 0.027 0.000 0.892 13 D CB 0.119 40.920 40.800 0.002 0.000 0.900 13 D HN 0.477 nan 8.370 nan 0.000 0.531 14 M N 0.913 120.574 119.600 0.103 0.000 2.259 14 M HA 0.187 4.669 4.480 0.003 0.000 0.304 14 M C -0.382 175.957 176.300 0.064 0.000 1.019 14 M CA -0.720 54.642 55.300 0.103 0.000 0.922 14 M CB 2.890 35.609 32.600 0.198 0.000 1.600 14 M HN -0.357 nan 8.290 nan 0.000 0.433 15 Q N 2.492 122.306 119.800 0.023 0.000 2.260 15 Q HA 0.453 4.795 4.340 0.003 0.000 0.242 15 Q C -2.323 173.658 176.000 -0.032 0.000 0.932 15 Q CA -1.751 54.053 55.803 0.002 0.000 0.891 15 Q CB 0.763 29.505 28.738 0.006 0.000 1.222 15 Q HN 0.298 nan 8.270 nan 0.000 0.453 16 P HA -0.010 nan 4.420 nan 0.000 0.261 16 P C 0.296 177.575 177.300 -0.035 0.000 1.183 16 P CA 1.052 64.114 63.100 -0.064 0.000 0.761 16 P CB 0.263 31.939 31.700 -0.040 0.000 0.785 17 G N 1.476 110.256 108.800 -0.033 0.000 2.132 17 G HA2 -0.181 3.781 3.960 0.003 0.000 0.228 17 G HA3 -0.181 3.781 3.960 0.003 0.000 0.228 17 G C 0.242 175.158 174.900 0.027 0.000 1.000 17 G CA 0.197 45.301 45.100 0.007 0.000 0.693 17 G HN 0.773 nan 8.290 nan 0.000 0.515 18 T N -1.657 112.906 114.554 0.015 0.000 2.949 18 T HA 0.832 5.184 4.350 0.003 0.000 0.287 18 T C 0.028 174.755 174.700 0.045 0.000 1.034 18 T CA -0.895 61.222 62.100 0.028 0.000 1.018 18 T CB 2.645 71.520 68.868 0.011 0.000 1.135 18 T HN 0.605 nan 8.240 nan 0.000 0.532 19 I N 0.189 120.773 120.570 0.023 0.000 2.647 19 I HA 0.607 4.779 4.170 0.003 0.000 0.295 19 I C -0.170 175.904 176.117 -0.072 0.000 1.078 19 I CA -1.048 60.227 61.300 -0.041 0.000 1.048 19 I CB 2.475 40.464 38.000 -0.019 0.000 1.239 19 I HN 0.586 nan 8.210 nan 0.000 0.421 20 R N 4.025 124.446 120.500 -0.131 0.000 2.574 20 R HA 0.483 4.825 4.340 0.003 0.000 0.288 20 R C -1.013 175.202 176.300 -0.141 0.000 1.004 20 R CA -0.826 55.216 56.100 -0.097 0.000 0.895 20 R CB 2.193 32.463 30.300 -0.050 0.000 1.191 20 R HN 0.643 nan 8.270 nan 0.000 0.444 21 R N 3.447 123.881 120.500 -0.109 0.000 2.254 21 R HA 0.334 4.676 4.340 0.003 0.000 0.318 21 R C -1.254 174.985 176.300 -0.103 0.000 1.031 21 R CA -0.372 55.657 56.100 -0.117 0.000 0.905 21 R CB 1.225 31.471 30.300 -0.090 0.000 1.050 21 R HN 0.296 nan 8.270 nan 0.000 0.456 22 V N 5.833 125.674 119.914 -0.123 0.000 2.293 22 V HA 0.207 4.329 4.120 0.003 0.000 0.275 22 V C -0.299 175.731 176.094 -0.106 0.000 1.021 22 V CA -0.953 61.282 62.300 -0.108 0.000 0.815 22 V CB 1.022 32.773 31.823 -0.120 0.000 1.025 22 V HN 0.792 nan 8.190 nan 0.000 0.448 23 N N 4.981 123.634 118.700 -0.078 0.000 2.514 23 N HA 0.442 5.184 4.740 0.003 0.000 0.277 23 N C -0.209 175.265 175.510 -0.060 0.000 1.126 23 N CA -0.187 52.823 53.050 -0.067 0.000 0.978 23 N CB 1.480 39.937 38.487 -0.050 0.000 1.106 23 N HN 0.564 nan 8.380 nan 0.000 0.461 24 R N 0.394 120.859 120.500 -0.058 0.000 2.621 24 R HA 0.318 4.660 4.340 0.003 0.000 0.292 24 R C -0.618 175.664 176.300 -0.030 0.000 0.969 24 R CA -0.879 55.195 56.100 -0.044 0.000 0.887 24 R CB 2.257 32.524 30.300 -0.055 0.000 1.180 24 R HN 0.257 nan 8.270 nan 0.000 0.450 25 V N 3.208 123.110 119.914 -0.020 0.000 2.493 25 V HA 0.220 4.342 4.120 0.003 0.000 0.292 25 V C 1.102 177.189 176.094 -0.011 0.000 1.016 25 V CA 1.787 64.079 62.300 -0.014 0.000 1.097 25 V CB 0.298 32.116 31.823 -0.009 0.000 0.947 25 V HN 1.043 nan 8.190 nan 0.000 0.479 26 G N 3.947 112.741 108.800 -0.010 0.000 2.168 26 G HA2 0.000 3.962 3.960 0.003 0.000 0.257 26 G HA3 0.000 3.962 3.960 0.003 0.000 0.257 26 G C 0.263 175.159 174.900 -0.006 0.000 0.997 26 G CA 0.341 45.437 45.100 -0.007 0.000 0.708 26 G HN 2.141 nan 8.290 nan 0.000 0.520 27 A N -1.296 121.517 122.820 -0.012 0.000 2.594 27 A HA 1.046 5.368 4.320 0.003 0.000 0.291 27 A C 0.223 177.792 177.584 -0.025 0.000 1.105 27 A CA 0.369 52.399 52.037 -0.011 0.000 0.694 27 A CB 0.846 19.841 19.000 -0.007 0.000 1.291 27 A HN 2.033 nan 8.150 nan 0.000 0.410 28 A N 1.694 124.500 122.820 -0.023 0.000 2.407 28 A HA 0.634 4.956 4.320 0.003 0.000 0.248 28 A C -2.118 175.418 177.584 -0.081 0.000 1.082 28 A CA -1.034 50.980 52.037 -0.039 0.000 0.785 28 A CB -0.545 18.442 19.000 -0.021 0.000 1.020 28 A HN 0.595 nan 8.150 nan 0.000 0.489 29 P HA 0.330 nan 4.420 nan 0.000 0.272 29 P C -0.773 176.413 177.300 -0.190 0.000 1.230 29 P CA 0.092 63.115 63.100 -0.127 0.000 0.788 29 P CB 0.668 32.309 31.700 -0.098 0.000 0.949 30 L N 0.618 121.698 121.223 -0.240 0.000 2.286 30 L HA 0.793 5.135 4.340 0.003 0.000 0.265 30 L C 0.226 176.949 176.870 -0.246 0.000 1.012 30 L CA -1.192 53.454 54.840 -0.324 0.000 0.818 30 L CB 1.814 43.591 42.059 -0.469 0.000 1.337 30 L HN 0.375 nan 8.230 nan 0.000 0.438 31 A N 0.988 123.648 122.820 -0.265 0.000 2.359 31 A HA 0.723 5.045 4.320 0.003 0.000 0.303 31 A C -1.113 176.170 177.584 -0.502 0.000 1.066 31 A CA -0.443 51.360 52.037 -0.388 0.000 0.730 31 A CB 1.588 20.322 19.000 -0.444 0.000 1.211 31 A HN 0.324 nan 8.150 nan 0.000 0.439 32 V N 3.249 122.907 119.914 -0.427 0.000 2.370 32 V HA 0.439 4.561 4.120 0.003 0.000 0.283 32 V C -1.158 174.770 176.094 -0.278 0.000 1.023 32 V CA -0.336 61.835 62.300 -0.216 0.000 0.857 32 V CB 0.629 32.450 31.823 -0.005 0.000 0.985 32 V HN 0.742 nan 8.190 nan 0.000 0.443 33 Y N 3.166 123.543 120.300 0.128 0.000 2.377 33 Y HA 0.654 5.205 4.550 0.003 0.000 0.339 33 Y C 0.344 176.226 175.900 -0.030 0.000 1.011 33 Y CA -0.988 57.157 58.100 0.074 0.000 1.093 33 Y CB 1.319 39.846 38.460 0.111 0.000 1.201 33 Y HN 0.529 nan 8.280 nan 0.000 0.455 34 R N 2.244 122.723 120.500 -0.036 0.000 2.239 34 R HA 0.607 4.949 4.340 0.003 0.000 0.332 34 R C -1.909 174.278 176.300 -0.189 0.000 0.988 34 R CA -0.430 55.412 56.100 -0.429 0.000 0.859 34 R CB 0.521 30.428 30.300 -0.654 0.000 1.148 34 R HN 0.647 nan 8.270 nan 0.000 0.482 35 V N 6.360 126.211 119.914 -0.104 0.000 2.247 35 V HA 0.390 4.512 4.120 0.003 0.000 0.262 35 V C 1.123 177.190 176.094 -0.045 0.000 1.096 35 V CA 0.585 62.893 62.300 0.014 0.000 0.895 35 V CB 0.073 32.009 31.823 0.188 0.000 1.141 35 V HN 1.157 nan 8.190 nan 0.000 0.478 36 G N 4.570 113.323 108.800 -0.077 0.000 2.588 36 G HA2 -0.243 3.719 3.960 0.003 0.000 0.273 36 G HA3 -0.243 3.719 3.960 0.003 0.000 0.273 36 G C 0.327 175.160 174.900 -0.112 0.000 1.211 36 G CA 0.415 45.478 45.100 -0.062 0.000 0.958 36 G HN 0.532 nan 8.290 nan 0.000 0.543 37 D N 1.544 121.901 120.400 -0.072 0.000 2.431 37 D HA 0.226 4.868 4.640 0.003 0.000 0.213 37 D C 0.628 176.922 176.300 -0.011 0.000 1.130 37 D CA 0.351 54.333 54.000 -0.030 0.000 0.834 37 D CB 0.530 41.351 40.800 0.034 0.000 0.985 37 D HN 0.351 nan 8.370 nan 0.000 0.504 38 Q N 0.029 119.749 119.800 -0.133 0.000 2.226 38 Q HA 0.452 4.794 4.340 0.003 0.000 0.256 38 Q C -0.590 175.159 176.000 -0.419 0.000 0.962 38 Q CA -0.430 55.279 55.803 -0.157 0.000 0.887 38 Q CB 1.699 30.324 28.738 -0.189 0.000 1.282 38 Q HN -0.056 nan 8.270 nan 0.000 0.449 39 F N 0.861 120.548 119.950 -0.439 0.000 2.532 39 F HA 0.508 5.037 4.527 0.003 0.000 0.321 39 F C -0.647 174.843 175.800 -0.517 0.000 1.089 39 F CA -0.660 57.147 58.000 -0.322 0.000 0.926 39 F CB 1.291 40.220 39.000 -0.118 0.000 1.168 39 F HN 0.343 nan 8.300 nan 0.000 0.459 40 Y N 0.585 121.075 120.300 0.317 0.000 2.609 40 Y HA 0.833 5.385 4.550 0.003 0.000 0.342 40 Y C -0.393 175.730 175.900 0.371 0.000 1.058 40 Y CA -1.607 56.675 58.100 0.304 0.000 1.055 40 Y CB 2.053 40.652 38.460 0.232 0.000 1.292 40 Y HN 0.698 nan 8.280 nan 0.000 0.476 41 A N 0.613 123.749 122.820 0.526 0.000 2.574 41 A HA 0.857 5.179 4.320 0.003 0.000 0.297 41 A C -0.743 177.098 177.584 0.428 0.000 1.062 41 A CA -0.196 52.072 52.037 0.386 0.000 0.686 41 A CB 1.523 20.664 19.000 0.236 0.000 1.285 41 A HN 0.905 nan 8.150 nan 0.000 0.403 42 T N -1.403 113.357 114.554 0.343 0.000 2.754 42 T HA 0.666 5.018 4.350 0.003 0.000 0.296 42 T C -0.531 174.234 174.700 0.108 0.000 1.205 42 T CA -0.766 61.534 62.100 0.335 0.000 1.009 42 T CB 0.705 69.731 68.868 0.263 0.000 1.368 42 T HN 0.676 nan 8.240 nan 0.000 0.509 43 E N 0.311 120.592 120.200 0.134 0.000 2.418 43 E HA 0.168 4.520 4.350 0.003 0.000 0.261 43 E C 0.183 176.745 176.600 -0.064 0.000 1.070 43 E CA -0.153 56.241 56.400 -0.010 0.000 0.931 43 E CB 0.600 30.326 29.700 0.043 0.000 0.954 43 E HN 0.795 nan 8.360 nan 0.000 0.439 44 D N 0.637 120.974 120.400 -0.105 0.000 2.240 44 D HA -0.055 4.587 4.640 0.003 0.000 0.206 44 D C -0.178 176.075 176.300 -0.078 0.000 0.963 44 D CA 0.567 54.510 54.000 -0.096 0.000 0.863 44 D CB 0.334 41.064 40.800 -0.116 0.000 0.973 44 D HN 0.274 nan 8.370 nan 0.000 0.501 45 T N 0.849 115.355 114.554 -0.081 0.000 2.814 45 T HA 0.092 4.444 4.350 0.003 0.000 0.297 45 T C 0.159 174.812 174.700 -0.078 0.000 0.956 45 T CA -0.519 61.532 62.100 -0.082 0.000 1.123 45 T CB 0.668 69.497 68.868 -0.065 0.000 0.902 45 T HN 0.209 nan 8.240 nan 0.000 0.528 46 C N 5.011 124.275 119.300 -0.059 0.000 2.611 46 C HA 0.098 4.560 4.460 0.003 0.000 0.416 46 C C 2.373 177.414 174.990 0.085 0.000 1.366 46 C CA 0.410 59.454 59.018 0.043 0.000 1.761 46 C CB -0.697 27.120 27.740 0.128 0.000 2.619 46 C HN 1.090 nan 8.230 nan 0.000 0.606 47 T N 1.180 115.826 114.554 0.153 0.000 3.072 47 T HA -0.145 4.207 4.350 0.003 0.000 0.266 47 T C 1.558 176.398 174.700 0.234 0.000 1.127 47 T CA 1.704 63.905 62.100 0.168 0.000 1.107 47 T CB -0.555 68.423 68.868 0.184 0.000 0.910 47 T HN 0.936 nan 8.240 nan 0.000 0.513 48 H N 0.641 119.835 119.070 0.207 0.000 2.551 48 H HA 0.362 4.920 4.556 0.004 0.000 0.266 48 H C 1.101 176.520 175.328 0.152 0.000 0.964 48 H CA 0.858 57.006 56.048 0.168 0.000 1.180 48 H CB 0.174 30.050 29.762 0.190 0.000 1.408 48 H HN 0.575 nan 8.280 nan 0.000 0.563 49 G N 0.638 109.477 108.800 0.065 0.000 2.795 49 G HA2 0.167 4.129 3.960 0.003 0.000 0.127 49 G HA3 0.167 4.129 3.960 0.003 0.000 0.127 49 G C -0.049 174.832 174.900 -0.033 0.000 1.203 49 G CA 0.102 45.208 45.100 0.009 0.000 1.145 49 G HN 0.209 nan 8.290 nan 0.000 0.580 50 I N -1.064 119.448 120.570 -0.095 0.000 3.947 50 I HA 0.705 4.877 4.170 0.003 0.000 0.327 50 I C 0.771 176.657 176.117 -0.383 0.000 1.519 50 I CA -0.284 60.932 61.300 -0.139 0.000 1.122 50 I CB 0.740 38.733 38.000 -0.013 0.000 1.146 50 I HN 0.429 nan 8.210 nan 0.000 0.442 51 A N 1.196 123.584 122.820 -0.721 0.000 2.386 51 A HA 0.504 4.826 4.320 0.003 0.000 0.248 51 A C 0.316 177.665 177.584 -0.392 0.000 1.082 51 A CA -0.073 51.355 52.037 -1.014 0.000 0.789 51 A CB 0.592 18.877 19.000 -1.193 0.000 1.025 51 A HN 0.404 nan 8.150 nan 0.000 0.490 52 S N 1.382 116.924 115.700 -0.264 0.000 2.420 52 S HA 0.368 4.840 4.470 0.003 0.000 0.313 52 S C 0.925 175.489 174.600 -0.060 0.000 1.079 52 S CA -0.703 57.425 58.200 -0.119 0.000 1.104 52 S CB -0.300 62.857 63.200 -0.071 0.000 0.969 52 S HN 0.553 nan 8.310 nan 0.000 0.471 53 L N 4.284 125.492 121.223 -0.025 0.000 2.265 53 L HA -0.062 4.280 4.340 0.003 0.000 0.215 53 L C 2.590 179.501 176.870 0.068 0.000 1.117 53 L CA 1.142 56.018 54.840 0.060 0.000 0.782 53 L CB -0.602 41.530 42.059 0.122 0.000 0.914 53 L HN 0.801 nan 8.230 nan 0.000 0.441 54 S N -0.963 114.734 115.700 -0.005 0.000 2.474 54 S HA -0.144 4.328 4.470 0.003 0.000 0.235 54 S C 1.417 176.023 174.600 0.010 0.000 0.997 54 S CA 0.709 58.892 58.200 -0.029 0.000 0.949 54 S CB -0.213 62.941 63.200 -0.077 0.000 0.766 54 S HN 0.532 nan 8.310 nan 0.000 0.517 55 E N 1.154 121.368 120.200 0.023 0.000 2.463 55 E HA 0.258 4.609 4.350 0.003 0.000 0.193 55 E C 1.149 177.786 176.600 0.063 0.000 1.041 55 E CA -0.067 56.357 56.400 0.039 0.000 0.879 55 E CB 0.337 30.063 29.700 0.043 0.000 0.997 55 E HN 0.639 nan 8.360 nan 0.000 0.478 56 G N 0.392 109.239 108.800 0.078 0.000 2.509 56 G HA2 0.229 4.191 3.960 0.003 0.000 0.269 56 G HA3 0.229 4.191 3.960 0.003 0.000 0.269 56 G C -0.238 174.715 174.900 0.088 0.000 1.416 56 G CA -0.260 44.897 45.100 0.094 0.000 1.052 56 G HN -0.029 nan 8.290 nan 0.000 0.542 57 T N 0.375 114.980 114.554 0.086 0.000 2.812 57 T HA 0.400 4.752 4.350 0.003 0.000 0.282 57 T C -0.870 173.874 174.700 0.073 0.000 0.990 57 T CA -0.255 61.887 62.100 0.070 0.000 0.960 57 T CB 1.620 70.517 68.868 0.049 0.000 0.948 57 T HN 0.324 nan 8.240 nan 0.000 0.438 58 L N 3.674 124.943 121.223 0.077 0.000 2.265 58 L HA 0.548 4.890 4.340 0.003 0.000 0.288 58 L C -0.500 176.390 176.870 0.033 0.000 1.058 58 L CA -0.284 54.595 54.840 0.066 0.000 0.809 58 L CB 0.784 42.909 42.059 0.110 0.000 1.179 58 L HN 0.572 nan 8.230 nan 0.000 0.429 59 D N 4.546 124.952 120.400 0.010 0.000 2.462 59 D HA 0.574 5.216 4.640 0.003 0.000 0.249 59 D C 0.643 176.936 176.300 -0.011 0.000 1.117 59 D CA 0.761 54.762 54.000 0.001 0.000 0.900 59 D CB 0.574 41.372 40.800 -0.003 0.000 1.039 59 D HN 0.859 nan 8.370 nan 0.000 0.516 60 G N 4.284 113.080 108.800 -0.005 0.000 2.543 60 G HA2 -0.315 3.647 3.960 0.003 0.000 0.286 60 G HA3 -0.315 3.647 3.960 0.003 0.000 0.286 60 G C 0.539 175.424 174.900 -0.025 0.000 1.153 60 G CA 0.385 45.479 45.100 -0.010 0.000 0.968 60 G HN 0.620 nan 8.290 nan 0.000 0.544 61 D N 0.553 120.921 120.400 -0.054 0.000 2.388 61 D HA 0.369 5.011 4.640 0.003 0.000 0.221 61 D C 0.502 176.713 176.300 -0.148 0.000 1.133 61 D CA 0.318 54.250 54.000 -0.113 0.000 0.831 61 D CB 0.303 41.019 40.800 -0.140 0.000 0.962 61 D HN 0.597 nan 8.370 nan 0.000 0.502 62 V N 1.423 121.276 119.914 -0.102 0.000 2.444 62 V HA 0.326 4.448 4.120 0.003 0.000 0.294 62 V C -0.415 175.639 176.094 -0.067 0.000 1.022 62 V CA -1.128 61.119 62.300 -0.088 0.000 0.850 62 V CB 1.705 33.494 31.823 -0.057 0.000 0.992 62 V HN 0.061 nan 8.190 nan 0.000 0.426 63 I N 3.975 124.506 120.570 -0.066 0.000 2.353 63 I HA 0.441 4.613 4.170 0.003 0.000 0.293 63 I C 0.048 176.218 176.117 0.088 0.000 0.992 63 I CA 0.092 61.401 61.300 0.015 0.000 1.268 63 I CB 1.300 39.303 38.000 0.006 0.000 1.387 63 I HN 0.801 nan 8.210 nan 0.000 0.478 64 E N 7.140 127.389 120.200 0.082 0.000 2.156 64 E HA 0.220 4.572 4.350 0.003 0.000 0.279 64 E C -1.121 175.544 176.600 0.107 0.000 0.965 64 E CA -0.739 55.703 56.400 0.070 0.000 0.789 64 E CB 1.251 30.975 29.700 0.039 0.000 1.098 64 E HN 0.827 nan 8.360 nan 0.000 0.397 65 C N 7.059 126.433 119.300 0.123 0.000 2.653 65 C HA 0.225 4.687 4.460 0.003 0.000 0.421 65 C C -0.928 174.135 174.990 0.122 0.000 1.334 65 C CA -1.462 57.638 59.018 0.137 0.000 1.885 65 C CB 0.230 28.071 27.740 0.169 0.000 2.645 65 C HN 0.700 nan 8.230 nan 0.000 0.601 66 P HA -0.019 nan 4.420 nan 0.000 0.241 66 P C 1.129 178.577 177.300 0.247 0.000 1.191 66 P CA 1.096 64.296 63.100 0.166 0.000 0.771 66 P CB 0.026 31.826 31.700 0.167 0.000 0.929 67 F N 0.622 120.512 119.950 -0.101 0.000 2.104 67 F HA 0.045 4.574 4.527 0.004 0.000 0.288 67 F C 2.030 177.592 175.800 -0.396 0.000 1.107 67 F CA 1.348 59.161 58.000 -0.312 0.000 1.208 67 F CB -1.006 37.714 39.000 -0.468 0.000 1.033 67 F HN 0.056 nan 8.300 nan 0.000 0.478 68 H N -2.117 117.117 119.070 0.274 0.000 3.058 68 H HA 0.403 4.960 4.556 0.001 0.000 0.266 68 H C 1.461 176.812 175.328 0.038 0.000 1.135 68 H CA 0.414 56.539 56.048 0.129 0.000 1.174 68 H CB 0.632 30.474 29.762 0.133 0.000 1.581 68 H HN 0.291 nan 8.280 nan 0.000 0.553 69 G N 0.750 109.622 108.800 0.120 0.000 2.176 69 G HA2 -0.266 3.696 3.960 0.003 0.000 0.253 69 G HA3 -0.266 3.696 3.960 0.003 0.000 0.253 69 G C 0.847 175.739 174.900 -0.012 0.000 0.979 69 G CA -0.035 45.093 45.100 0.048 0.000 0.641 69 G HN 0.694 nan 8.290 nan 0.000 0.530 70 G N -0.404 108.377 108.800 -0.033 0.000 2.667 70 G HA2 0.726 4.688 3.960 0.003 0.000 0.250 70 G HA3 0.726 4.688 3.960 0.003 0.000 0.250 70 G C 0.174 174.960 174.900 -0.190 0.000 1.212 70 G CA 0.805 45.802 45.100 -0.172 0.000 0.874 70 G HN 1.763 nan 8.290 nan 0.000 0.561 71 A N -0.764 121.819 122.820 -0.395 0.000 2.609 71 A HA 0.824 5.146 4.320 0.003 0.000 0.291 71 A C -1.577 175.653 177.584 -0.590 0.000 1.096 71 A CA -0.706 51.148 52.037 -0.305 0.000 0.684 71 A CB 1.193 20.111 19.000 -0.137 0.000 1.282 71 A HN 0.669 nan 8.150 nan 0.000 0.412 72 F N 0.369 120.289 119.950 -0.050 0.000 2.613 72 F HA 0.487 5.015 4.527 0.002 0.000 0.314 72 F C 0.232 175.960 175.800 -0.120 0.000 1.075 72 F CA -0.835 57.126 58.000 -0.066 0.000 0.945 72 F CB 1.835 40.806 39.000 -0.048 0.000 1.310 72 F HN 0.567 nan 8.300 nan 0.000 0.467 73 N N 1.222 119.969 118.700 0.078 0.000 2.422 73 N HA 0.161 4.903 4.740 0.003 0.000 0.264 73 N C 0.879 176.312 175.510 -0.128 0.000 1.063 73 N CA -0.079 52.934 53.050 -0.061 0.000 0.959 73 N CB 1.852 40.300 38.487 -0.065 0.000 1.087 73 N HN 0.653 nan 8.380 nan 0.000 0.483 74 V N 1.845 121.589 119.914 -0.285 0.000 2.759 74 V HA -0.151 3.971 4.120 0.003 0.000 0.256 74 V C 1.955 177.850 176.094 -0.331 0.000 1.080 74 V CA 1.025 63.081 62.300 -0.407 0.000 1.101 74 V CB -1.080 30.316 31.823 -0.711 0.000 0.698 74 V HN 0.686 nan 8.190 nan 0.000 0.477 75 C N 1.629 120.653 119.300 -0.460 0.000 2.505 75 C HA 0.021 4.483 4.460 0.003 0.000 0.279 75 C C 2.992 177.875 174.990 -0.177 0.000 1.316 75 C CA 1.328 60.027 59.018 -0.530 0.000 1.720 75 C CB -0.881 26.489 27.740 -0.616 0.000 2.050 75 C HN 0.776 nan 8.230 nan 0.000 0.493 76 T N -3.031 111.450 114.554 -0.121 0.000 3.015 76 T HA 0.360 4.712 4.350 0.003 0.000 0.250 76 T C 1.611 176.307 174.700 -0.006 0.000 1.057 76 T CA 1.353 63.428 62.100 -0.042 0.000 1.066 76 T CB 0.028 68.876 68.868 -0.033 0.000 0.959 76 T HN 0.905 nan 8.240 nan 0.000 0.488 77 G N 1.775 110.574 108.800 -0.003 0.000 2.179 77 G HA2 -0.220 3.742 3.960 0.003 0.000 0.260 77 G HA3 -0.220 3.742 3.960 0.003 0.000 0.260 77 G C 0.117 175.097 174.900 0.134 0.000 0.977 77 G CA 0.291 45.412 45.100 0.034 0.000 0.641 77 G HN 0.479 nan 8.290 nan 0.000 0.533 78 M N 0.699 120.365 119.600 0.111 0.000 2.242 78 M HA 0.317 4.799 4.480 0.003 0.000 0.344 78 M C -2.118 174.283 176.300 0.168 0.000 1.140 78 M CA -2.636 52.740 55.300 0.127 0.000 1.160 78 M CB -0.083 32.545 32.600 0.047 0.000 1.491 78 M HN -0.128 nan 8.290 nan 0.000 0.459 79 P HA 0.086 nan 4.420 nan 0.000 0.266 79 P C -0.390 176.826 177.300 -0.140 0.000 1.195 79 P CA 0.270 63.290 63.100 -0.134 0.000 0.768 79 P CB 0.619 32.238 31.700 -0.135 0.000 0.838 80 A N 1.637 124.322 122.820 -0.225 0.000 2.211 80 A HA 0.326 4.648 4.320 0.003 0.000 0.208 80 A C 0.420 177.912 177.584 -0.152 0.000 1.250 80 A CA 0.676 52.628 52.037 -0.142 0.000 0.935 80 A CB 0.291 19.227 19.000 -0.107 0.000 0.982 80 A HN 0.449 nan 8.150 nan 0.000 0.490 81 S N -0.006 115.562 115.700 -0.221 0.000 2.536 81 S HA 0.498 4.970 4.470 0.003 0.000 0.271 81 S C -0.162 174.306 174.600 -0.220 0.000 1.134 81 S CA -0.317 57.775 58.200 -0.179 0.000 0.897 81 S CB 1.794 64.906 63.200 -0.146 0.000 1.094 81 S HN 0.674 nan 8.310 nan 0.000 0.473 82 S N 2.430 118.032 115.700 -0.164 0.000 2.580 82 S HA 0.268 4.740 4.470 0.003 0.000 0.266 82 S C -1.893 172.581 174.600 -0.210 0.000 1.354 82 S CA -0.612 57.484 58.200 -0.174 0.000 1.008 82 S CB -0.062 63.067 63.200 -0.118 0.000 0.898 82 S HN 0.604 nan 8.310 nan 0.000 0.555 83 P HA 0.224 nan 4.420 nan 0.000 0.253 83 P C -0.330 176.773 177.300 -0.328 0.000 1.260 83 P CA -0.317 62.578 63.100 -0.341 0.000 0.800 83 P CB -0.616 30.787 31.700 -0.495 0.000 1.162 84 C N 1.189 120.292 119.300 -0.328 0.000 2.653 84 C HA 0.221 4.683 4.460 0.003 0.000 0.421 84 C C 2.070 176.991 174.990 -0.114 0.000 1.334 84 C CA 0.774 59.661 59.018 -0.218 0.000 1.885 84 C CB -0.193 27.193 27.740 -0.591 0.000 2.645 84 C HN 0.416 nan 8.230 nan 0.000 0.601 85 T N -1.364 113.209 114.554 0.032 0.000 3.051 85 T HA 0.116 4.467 4.350 0.003 0.000 0.254 85 T C 0.025 174.785 174.700 0.100 0.000 0.916 85 T CA 0.049 62.175 62.100 0.043 0.000 0.894 85 T CB -0.169 68.726 68.868 0.044 0.000 1.251 85 T HN 0.335 nan 8.240 nan 0.000 0.517 86 V N 4.349 124.364 119.914 0.168 0.000 2.432 86 V HA 0.426 4.548 4.120 0.003 0.000 0.275 86 V C -2.473 173.765 176.094 0.241 0.000 1.043 86 V CA -2.054 60.346 62.300 0.166 0.000 0.925 86 V CB 0.976 32.884 31.823 0.142 0.000 0.985 86 V HN 0.222 nan 8.190 nan 0.000 0.466 87 P HA 0.184 nan 4.420 nan 0.000 0.269 87 P C -0.353 176.982 177.300 0.059 0.000 1.209 87 P CA -0.127 63.065 63.100 0.154 0.000 0.776 87 P CB 0.552 32.302 31.700 0.084 0.000 0.876 88 L N 1.494 122.695 121.223 -0.037 0.000 2.399 88 L HA 0.438 4.780 4.340 0.003 0.000 0.266 88 L C 1.339 178.191 176.870 -0.030 0.000 1.114 88 L CA -0.389 54.365 54.840 -0.143 0.000 0.804 88 L CB 0.413 42.270 42.059 -0.336 0.000 1.146 88 L HN 0.431 nan 8.230 nan 0.000 0.451 89 G N 1.171 109.982 108.800 0.018 0.000 2.380 89 G HA2 0.434 4.396 3.960 0.003 0.000 0.262 89 G HA3 0.434 4.396 3.960 0.003 0.000 0.262 89 G C -0.410 174.534 174.900 0.073 0.000 1.243 89 G CA -0.341 44.756 45.100 -0.004 0.000 0.865 89 G HN 0.471 nan 8.290 nan 0.000 0.513 90 V N 0.475 120.357 119.914 -0.053 0.000 2.472 90 V HA 0.801 4.923 4.120 0.003 0.000 0.290 90 V C -0.899 175.162 176.094 -0.054 0.000 1.037 90 V CA -1.334 61.018 62.300 0.086 0.000 0.908 90 V CB 1.038 32.901 31.823 0.067 0.000 0.985 90 V HN 0.394 nan 8.190 nan 0.000 0.454 91 F N 1.592 121.592 119.950 0.084 0.000 2.482 91 F HA 0.639 5.167 4.527 0.003 0.000 0.331 91 F C 0.345 176.224 175.800 0.132 0.000 1.115 91 F CA -0.898 57.144 58.000 0.069 0.000 0.955 91 F CB 1.696 40.725 39.000 0.049 0.000 1.136 91 F HN 0.659 nan 8.300 nan 0.000 0.452 92 E N 1.655 122.007 120.200 0.252 0.000 2.413 92 E HA 0.397 4.749 4.350 0.003 0.000 0.263 92 E C -1.247 175.624 176.600 0.452 0.000 1.015 92 E CA 0.154 56.742 56.400 0.313 0.000 0.916 92 E CB 0.717 30.591 29.700 0.289 0.000 0.947 92 E HN 0.375 nan 8.360 nan 0.000 0.440 93 V N 5.040 125.187 119.914 0.389 0.000 2.531 93 V HA 0.386 4.508 4.120 0.003 0.000 0.301 93 V C -0.536 175.666 176.094 0.179 0.000 1.034 93 V CA -0.688 61.806 62.300 0.325 0.000 0.865 93 V CB 1.509 33.472 31.823 0.234 0.000 0.995 93 V HN 0.795 nan 8.190 nan 0.000 0.424 94 E N 3.688 123.922 120.200 0.057 0.000 2.343 94 E HA 0.783 5.135 4.350 0.003 0.000 0.270 94 E C -1.812 174.716 176.600 -0.120 0.000 0.895 94 E CA -0.951 55.368 56.400 -0.135 0.000 0.767 94 E CB 2.586 32.025 29.700 -0.435 0.000 1.248 94 E HN 0.264 nan 8.360 nan 0.000 0.440 95 V N 2.351 122.184 119.914 -0.134 0.000 2.334 95 V HA 0.319 4.441 4.120 0.003 0.000 0.281 95 V C -0.454 175.592 176.094 -0.079 0.000 1.016 95 V CA -0.735 61.497 62.300 -0.113 0.000 0.832 95 V CB 0.872 32.591 31.823 -0.172 0.000 0.999 95 V HN 0.592 nan 8.190 nan 0.000 0.439 96 K N 4.018 124.426 120.400 0.013 0.000 2.425 96 K HA 0.453 4.775 4.320 0.003 0.000 0.259 96 K C -0.308 176.311 176.600 0.032 0.000 0.978 96 K CA -0.496 55.765 56.287 -0.044 0.000 0.883 96 K CB 1.151 33.528 32.500 -0.206 0.000 1.110 96 K HN 0.587 nan 8.250 nan 0.000 0.436 97 E N 1.264 121.453 120.200 -0.018 0.000 2.358 97 E HA -0.185 4.167 4.350 0.003 0.000 0.246 97 E C 0.486 177.075 176.600 -0.019 0.000 1.127 97 E CA 1.008 57.401 56.400 -0.012 0.000 0.726 97 E CB -1.528 28.174 29.700 0.004 0.000 1.272 97 E HN 1.196 nan 8.360 nan 0.000 0.390 98 G N 0.217 108.994 108.800 -0.038 0.000 2.187 98 G HA2 -0.364 3.598 3.960 0.003 0.000 0.261 98 G HA3 -0.364 3.598 3.960 0.003 0.000 0.261 98 G C 0.091 174.930 174.900 -0.101 0.000 1.000 98 G CA 1.133 46.197 45.100 -0.062 0.000 0.718 98 G HN 0.338 nan 8.290 nan 0.000 0.519 99 E N -0.453 119.695 120.200 -0.087 0.000 2.179 99 E HA 0.596 4.948 4.350 0.003 0.000 0.275 99 E C 0.124 176.552 176.600 -0.287 0.000 0.945 99 E CA -0.671 55.619 56.400 -0.183 0.000 0.792 99 E CB 1.648 31.286 29.700 -0.104 0.000 1.125 99 E HN 0.180 nan 8.360 nan 0.000 0.397 100 V N 5.447 125.086 119.914 -0.459 0.000 2.432 100 V HA 0.281 4.403 4.120 0.003 0.000 0.275 100 V C -0.797 175.000 176.094 -0.494 0.000 1.043 100 V CA -0.218 61.806 62.300 -0.460 0.000 0.925 100 V CB 0.073 31.592 31.823 -0.506 0.000 0.985 100 V HN 0.593 nan 8.190 nan 0.000 0.466 101 Y N 2.929 123.159 120.300 -0.117 0.000 2.425 101 Y HA 0.664 5.216 4.550 0.003 0.000 0.344 101 Y C -0.079 175.948 175.900 0.211 0.000 0.969 101 Y CA -0.805 57.320 58.100 0.042 0.000 1.052 101 Y CB 2.217 40.678 38.460 0.002 0.000 1.215 101 Y HN 0.409 nan 8.280 nan 0.000 0.451 102 V N 2.947 123.108 119.914 0.411 0.000 2.604 102 V HA 0.866 4.988 4.120 0.003 0.000 0.305 102 V C -0.284 176.017 176.094 0.345 0.000 1.043 102 V CA -0.828 61.691 62.300 0.365 0.000 0.888 102 V CB 1.321 33.236 31.823 0.154 0.000 0.995 102 V HN 0.955 nan 8.190 nan 0.000 0.429 103 A N 4.235 127.183 122.820 0.213 0.000 2.483 103 A HA 0.503 4.825 4.320 0.003 0.000 0.238 103 A C 1.385 179.014 177.584 0.075 0.000 1.070 103 A CA 0.463 52.405 52.037 -0.159 0.000 0.770 103 A CB 0.512 19.327 19.000 -0.309 0.000 1.008 103 A HN 1.594 nan 8.150 nan 0.000 0.497 104 G N 0.163 108.937 108.800 -0.044 0.000 2.777 104 G HA2 0.250 4.212 3.960 0.003 0.000 0.211 104 G HA3 0.250 4.212 3.960 0.003 0.000 0.211 104 G C 0.301 175.288 174.900 0.145 0.000 1.149 104 G CA 0.229 45.362 45.100 0.054 0.000 0.785 104 G HN 0.642 nan 8.290 nan 0.000 0.536 105 E N 0.390 120.623 120.200 0.055 0.000 2.266 105 E HA 0.264 4.616 4.350 0.003 0.000 0.268 105 E C -0.472 175.948 176.600 -0.300 0.000 0.879 105 E CA -0.629 55.744 56.400 -0.045 0.000 0.762 105 E CB 2.083 31.715 29.700 -0.112 0.000 1.199 105 E HN 0.441 nan 8.360 nan 0.000 0.422 106 K N 1.060 121.053 120.400 -0.678 0.000 2.219 106 K HA 0.308 4.630 4.320 0.003 0.000 0.258 106 K C -0.100 176.220 176.600 -0.467 0.000 1.008 106 K CA -0.467 55.185 56.287 -1.058 0.000 0.928 106 K CB 0.966 32.771 32.500 -1.160 0.000 0.983 106 K HN 0.130 nan 8.250 nan 0.000 0.484 107 K N 1.829 122.015 120.400 -0.357 0.000 2.414 107 K HA 0.180 4.502 4.320 0.003 0.000 0.272 107 K C -0.211 176.301 176.600 -0.147 0.000 0.993 107 K CA -0.031 56.146 56.287 -0.183 0.000 0.964 107 K CB 0.060 32.497 32.500 -0.104 0.000 0.925 107 K HN 0.543 nan 8.250 nan 0.000 0.487 108 L N 0.000 121.163 121.223 -0.100 0.000 2.949 108 L HA 0.000 4.342 4.340 0.003 0.000 0.249 108 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 108 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502