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 1x9w_1_B DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.548 176.600 -0.086 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 3 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 4 I N 3.404 123.892 120.570 -0.137 0.000 2.638 4 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 4 I C 0.436 176.326 176.117 -0.379 0.000 1.088 4 I CA -0.295 60.853 61.300 -0.254 0.000 1.397 4 I CB 0.532 38.343 38.000 -0.316 0.000 1.414 4 I HN 0.026 nan 8.210 nan 0.000 0.566 5 I N 5.488 125.857 120.570 -0.335 0.000 2.315 5 I HA 0.144 4.313 4.170 -0.000 0.000 0.291 5 I C -0.106 175.803 176.117 -0.346 0.000 1.006 5 I CA -0.494 60.639 61.300 -0.279 0.000 1.265 5 I CB 0.299 38.199 38.000 -0.167 0.000 1.387 5 I HN 0.444 nan 8.210 nan 0.000 0.475 6 H N 7.689 126.752 119.070 -0.013 0.000 2.820 6 H HA 0.351 4.907 4.556 -0.000 0.000 0.278 6 H C -0.078 175.265 175.328 0.024 0.000 1.142 6 H CA -0.321 55.742 56.048 0.024 0.000 1.346 6 H CB 0.572 30.357 29.762 0.039 0.000 1.438 6 H HN 0.402 nan 8.280 nan 0.000 0.473 7 L N 2.398 123.677 121.223 0.093 0.000 2.468 7 L HA 0.331 4.671 4.340 -0.000 0.000 0.254 7 L C 1.176 178.115 176.870 0.116 0.000 1.171 7 L CA -0.396 54.492 54.840 0.081 0.000 0.809 7 L CB 0.882 42.986 42.059 0.076 0.000 1.155 7 L HN 0.588 nan 8.230 nan 0.000 0.473 8 T N -4.850 109.775 114.554 0.119 0.000 2.841 8 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 8 T C 0.236 175.013 174.700 0.129 0.000 1.166 8 T CA -0.793 61.368 62.100 0.101 0.000 1.007 8 T CB 1.717 70.629 68.868 0.073 0.000 1.253 8 T HN 0.444 nan 8.240 nan 0.000 0.511 9 D N 0.658 121.110 120.400 0.087 0.000 2.104 9 D HA -0.107 4.532 4.640 -0.000 0.000 0.194 9 D C 1.433 177.797 176.300 0.105 0.000 0.994 9 D CA 1.449 55.495 54.000 0.078 0.000 0.830 9 D CB -0.094 40.728 40.800 0.037 0.000 0.959 9 D HN 0.626 nan 8.370 nan 0.000 0.452 10 D N -0.269 120.180 120.400 0.081 0.000 2.269 10 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 10 D C 1.929 178.279 176.300 0.082 0.000 0.963 10 D CA 0.718 54.762 54.000 0.073 0.000 0.864 10 D CB -0.004 40.825 40.800 0.048 0.000 0.936 10 D HN 0.231 nan 8.370 nan 0.000 0.505 11 S N -0.774 114.982 115.700 0.093 0.000 2.517 11 S HA -0.001 4.469 4.470 -0.000 0.000 0.214 11 S C 1.720 176.362 174.600 0.070 0.000 0.991 11 S CA -0.511 57.727 58.200 0.064 0.000 0.906 11 S CB -0.345 62.878 63.200 0.039 0.000 0.789 11 S HN 0.080 nan 8.310 nan 0.000 0.513 12 F N 3.274 123.212 119.950 -0.021 0.000 2.126 12 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 12 F C 2.208 177.975 175.800 -0.056 0.000 1.096 12 F CA 2.055 60.027 58.000 -0.048 0.000 1.255 12 F CB -0.398 38.595 39.000 -0.011 0.000 0.997 12 F HN 0.238 nan 8.300 nan 0.000 0.479 13 D N -0.560 119.967 120.400 0.212 0.000 2.108 13 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 13 D C 2.292 178.579 176.300 -0.022 0.000 0.995 13 D CA 2.457 56.527 54.000 0.118 0.000 0.834 13 D CB -0.563 40.307 40.800 0.117 0.000 0.967 13 D HN 0.405 nan 8.370 nan 0.000 0.446 14 T N -1.238 113.303 114.554 -0.022 0.000 2.904 14 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 14 T C 1.423 176.061 174.700 -0.104 0.000 1.059 14 T CA 1.606 63.678 62.100 -0.048 0.000 1.137 14 T CB -0.154 68.702 68.868 -0.021 0.000 0.879 14 T HN -0.099 nan 8.240 nan 0.000 0.467 15 D N -0.011 120.299 120.400 -0.151 0.000 2.194 15 D HA 0.081 4.721 4.640 -0.000 0.000 0.204 15 D C 1.988 178.095 176.300 -0.323 0.000 0.964 15 D CA 0.659 54.538 54.000 -0.202 0.000 0.846 15 D CB 0.187 40.873 40.800 -0.190 0.000 0.962 15 D HN 0.383 nan 8.370 nan 0.000 0.490 16 V N -0.346 119.265 119.914 -0.505 0.000 2.870 16 V HA 0.050 4.170 4.120 -0.000 0.000 0.232 16 V C 2.259 178.088 176.094 -0.442 0.000 1.161 16 V CA 0.109 61.998 62.300 -0.686 0.000 1.204 16 V CB -0.269 30.637 31.823 -1.529 0.000 1.003 16 V HN 0.068 nan 8.190 nan 0.000 0.499 17 L N 0.132 121.140 121.223 -0.358 0.000 2.187 17 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 17 L C 1.657 178.509 176.870 -0.030 0.000 1.100 17 L CA 1.621 56.408 54.840 -0.089 0.000 0.765 17 L CB -0.504 41.585 42.059 0.050 0.000 0.904 17 L HN 0.337 nan 8.230 nan 0.000 0.437 18 K N -0.628 119.734 120.400 -0.064 0.000 2.537 18 K HA 0.280 4.600 4.320 -0.000 0.000 0.206 18 K C 1.607 178.180 176.600 -0.045 0.000 1.041 18 K CA 0.183 56.451 56.287 -0.031 0.000 1.090 18 K CB 0.750 33.238 32.500 -0.019 0.000 0.833 18 K HN 0.084 nan 8.250 nan 0.000 0.493 19 A N 1.570 124.348 122.820 -0.071 0.000 1.930 19 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 19 A C 0.553 178.118 177.584 -0.033 0.000 1.175 19 A CA 1.664 53.660 52.037 -0.067 0.000 0.627 19 A CB -0.124 18.817 19.000 -0.098 0.000 0.815 19 A HN 0.430 nan 8.150 nan 0.000 0.443 20 D N -2.607 117.785 120.400 -0.013 0.000 2.758 20 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 20 D C 0.848 177.149 176.300 0.001 0.000 1.036 20 D CA 1.757 55.758 54.000 0.001 0.000 1.030 20 D CB -1.594 39.205 40.800 -0.002 0.000 1.109 20 D HN 0.684 nan 8.370 nan 0.000 0.430 21 G N -0.458 108.338 108.800 -0.007 0.000 2.882 21 G HA2 0.642 4.602 3.960 -0.000 0.000 0.164 21 G HA3 0.642 4.602 3.960 -0.000 0.000 0.164 21 G C -0.542 174.363 174.900 0.007 0.000 1.429 21 G CA 0.192 45.290 45.100 -0.003 0.000 1.059 21 G HN 0.506 nan 8.290 nan 0.000 0.581 22 A N -0.008 122.817 122.820 0.008 0.000 2.267 22 A HA 0.634 4.954 4.320 -0.000 0.000 0.315 22 A C -0.783 176.809 177.584 0.014 0.000 1.297 22 A CA -0.405 51.645 52.037 0.021 0.000 0.865 22 A CB 0.322 19.339 19.000 0.028 0.000 1.165 22 A HN 0.343 nan 8.150 nan 0.000 0.513 23 I N 3.834 124.423 120.570 0.031 0.000 2.382 23 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 23 I C -0.746 175.416 176.117 0.076 0.000 1.002 23 I CA -0.602 60.704 61.300 0.011 0.000 1.135 23 I CB 1.295 39.258 38.000 -0.062 0.000 1.288 23 I HN 0.557 nan 8.210 nan 0.000 0.448 24 L N 8.684 129.927 121.223 0.034 0.000 2.265 24 L HA 0.527 4.867 4.340 -0.000 0.000 0.289 24 L C -0.541 176.348 176.870 0.032 0.000 1.033 24 L CA -0.199 54.684 54.840 0.070 0.000 0.814 24 L CB 1.384 43.460 42.059 0.030 0.000 1.203 24 L HN 0.290 nan 8.230 nan 0.000 0.423 25 V N 3.995 123.971 119.914 0.103 0.000 2.472 25 V HA 0.425 4.545 4.120 -0.000 0.000 0.290 25 V C -0.653 175.434 176.094 -0.013 0.000 1.037 25 V CA -0.628 61.663 62.300 -0.015 0.000 0.908 25 V CB 1.674 33.479 31.823 -0.031 0.000 0.985 25 V HN 0.792 nan 8.190 nan 0.000 0.454 26 D N 3.157 123.500 120.400 -0.094 0.000 2.453 26 D HA 0.392 5.032 4.640 -0.000 0.000 0.238 26 D C -0.924 175.407 176.300 0.051 0.000 1.088 26 D CA -0.377 53.632 54.000 0.015 0.000 0.854 26 D CB 0.706 41.494 40.800 -0.019 0.000 1.076 26 D HN 0.236 nan 8.370 nan 0.000 0.533 27 F N 4.975 125.035 119.950 0.182 0.000 2.444 27 F HA 0.379 4.906 4.527 -0.000 0.000 0.360 27 F C 0.270 176.177 175.800 0.177 0.000 1.106 27 F CA -0.421 57.675 58.000 0.159 0.000 1.170 27 F CB 0.436 39.483 39.000 0.078 0.000 1.113 27 F HN 0.302 nan 8.300 nan 0.000 0.521 28 W N 2.244 123.559 121.300 0.026 0.000 3.040 28 W HA 0.902 5.562 4.660 -0.000 0.000 0.344 28 W C -1.926 174.477 176.519 -0.195 0.000 1.201 28 W CA -2.097 55.195 57.345 -0.088 0.000 1.119 28 W CB 1.381 30.784 29.460 -0.094 0.000 1.478 28 W HN 0.610 nan 8.180 nan 0.000 0.586 29 A N 0.858 123.391 122.820 -0.480 0.000 2.486 29 A HA 0.436 4.756 4.320 -0.000 0.000 0.300 29 A C 0.372 177.565 177.584 -0.652 0.000 1.048 29 A CA -0.238 51.216 52.037 -0.971 0.000 0.696 29 A CB 2.041 20.122 19.000 -1.531 0.000 1.278 29 A HN 0.716 nan 8.150 nan 0.000 0.405 30 E N 1.247 121.095 120.200 -0.587 0.000 2.160 30 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 30 E C 1.226 177.820 176.600 -0.010 0.000 0.991 30 E CA 2.510 58.862 56.400 -0.079 0.000 0.810 30 E CB -0.021 29.678 29.700 -0.002 0.000 0.742 30 E HN 0.787 nan 8.360 nan 0.000 0.466 31 W N -1.021 120.310 121.300 0.052 0.000 3.290 31 W HA 0.305 4.965 4.660 -0.000 0.000 0.287 31 W C -0.072 176.482 176.519 0.059 0.000 1.288 31 W CA -0.628 56.745 57.345 0.048 0.000 1.725 31 W CB -1.284 28.186 29.460 0.017 0.000 1.103 31 W HN 0.031 nan 8.180 nan 0.000 0.670 32 C N 3.272 122.545 119.300 -0.045 0.000 2.325 32 C HA 0.590 5.050 4.460 -0.000 0.000 0.347 32 C C 2.121 177.158 174.990 0.078 0.000 1.263 32 C CA 0.557 59.597 59.018 0.037 0.000 1.806 32 C CB 0.322 27.964 27.740 -0.163 0.000 2.405 32 C HN 0.505 nan 8.230 nan 0.000 0.537 33 G N 6.395 115.260 108.800 0.108 0.000 2.433 33 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 33 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 33 G C -0.711 174.218 174.900 0.049 0.000 1.186 33 G CA 1.067 46.214 45.100 0.077 0.000 0.779 33 G HN 0.650 nan 8.290 nan 0.000 0.543 34 P HA -0.048 nan 4.420 nan 0.000 0.215 34 P C 1.966 179.275 177.300 0.015 0.000 1.153 34 P CA 0.976 64.091 63.100 0.024 0.000 0.853 34 P CB -0.125 31.590 31.700 0.026 0.000 0.788 35 C N -0.351 118.967 119.300 0.029 0.000 2.413 35 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 35 C C 2.589 177.579 174.990 -0.001 0.000 1.236 35 C CA 0.971 60.014 59.018 0.041 0.000 1.735 35 C CB -1.429 26.382 27.740 0.119 0.000 2.031 35 C HN 0.292 nan 8.230 nan 0.000 0.474 36 K N -0.173 120.237 120.400 0.017 0.000 2.280 36 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 36 K C 1.955 178.535 176.600 -0.032 0.000 1.047 36 K CA 1.260 57.542 56.287 -0.008 0.000 0.942 36 K CB -0.132 32.384 32.500 0.027 0.000 0.739 36 K HN 0.499 nan 8.250 nan 0.000 0.457 37 M N -0.032 119.554 119.600 -0.022 0.000 2.160 37 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 37 M C 2.170 178.442 176.300 -0.047 0.000 1.073 37 M CA 1.221 56.505 55.300 -0.027 0.000 1.142 37 M CB -0.017 32.575 32.600 -0.014 0.000 1.358 37 M HN 0.159 nan 8.290 nan 0.000 0.422 38 I N 0.145 120.681 120.570 -0.057 0.000 2.761 38 I HA -0.130 4.040 4.170 -0.000 0.000 0.261 38 I C 2.336 178.386 176.117 -0.112 0.000 1.198 38 I CA 0.463 61.718 61.300 -0.075 0.000 1.482 38 I CB -0.049 37.907 38.000 -0.072 0.000 1.100 38 I HN 0.207 nan 8.210 nan 0.000 0.445 39 A N 2.053 124.785 122.820 -0.146 0.000 1.884 39 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 39 A C -0.109 177.382 177.584 -0.154 0.000 1.197 39 A CA 2.150 54.059 52.037 -0.212 0.000 0.637 39 A CB -2.124 16.717 19.000 -0.265 0.000 0.827 39 A HN 0.343 nan 8.150 nan 0.000 0.450 40 P HA -0.134 nan 4.420 nan 0.000 0.217 40 P C 1.325 178.583 177.300 -0.071 0.000 1.150 40 P CA 0.949 64.002 63.100 -0.079 0.000 0.832 40 P CB -0.104 31.562 31.700 -0.056 0.000 0.787 41 I N -0.973 119.554 120.570 -0.071 0.000 2.113 41 I HA -0.199 3.971 4.170 -0.000 0.000 0.238 41 I C 2.376 178.446 176.117 -0.077 0.000 1.070 41 I CA 1.585 62.848 61.300 -0.062 0.000 1.332 41 I CB -1.837 36.127 38.000 -0.061 0.000 1.044 41 I HN -0.028 nan 8.210 nan 0.000 0.402 42 L N 0.491 121.652 121.223 -0.103 0.000 2.081 42 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 42 L C 2.291 179.097 176.870 -0.106 0.000 1.080 42 L CA 1.366 56.134 54.840 -0.120 0.000 0.754 42 L CB -0.722 41.247 42.059 -0.151 0.000 0.893 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 D N -0.058 120.283 120.400 -0.097 0.000 2.144 43 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 43 D C 2.069 178.342 176.300 -0.045 0.000 0.984 43 D CA 1.277 55.233 54.000 -0.074 0.000 0.834 43 D CB 0.042 40.803 40.800 -0.066 0.000 0.955 43 D HN 0.514 nan 8.370 nan 0.000 0.465 44 E N 0.094 120.272 120.200 -0.037 0.000 2.112 44 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 44 E C 2.173 178.781 176.600 0.013 0.000 0.979 44 E CA 0.149 56.544 56.400 -0.008 0.000 0.814 44 E CB 0.286 29.983 29.700 -0.004 0.000 0.762 44 E HN 0.202 nan 8.360 nan 0.000 0.460 45 I N 1.444 121.998 120.570 -0.027 0.000 2.315 45 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 45 I C 2.495 178.605 176.117 -0.011 0.000 1.117 45 I CA 0.911 62.176 61.300 -0.058 0.000 1.404 45 I CB -1.344 36.528 38.000 -0.212 0.000 1.071 45 I HN 0.003 nan 8.210 nan 0.000 0.419 46 A N 0.954 123.754 122.820 -0.033 0.000 1.865 46 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 46 A C 2.033 179.643 177.584 0.044 0.000 1.191 46 A CA 2.076 54.105 52.037 -0.014 0.000 0.623 46 A CB -0.652 18.318 19.000 -0.050 0.000 0.826 46 A HN 0.382 nan 8.150 nan 0.000 0.444 47 D N -0.352 120.072 120.400 0.039 0.000 2.077 47 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 47 D C 1.867 178.214 176.300 0.079 0.000 0.989 47 D CA 1.662 55.688 54.000 0.044 0.000 0.831 47 D CB -0.685 40.131 40.800 0.027 0.000 0.979 47 D HN 0.631 nan 8.370 nan 0.000 0.449 48 E N -0.471 119.801 120.200 0.121 0.000 2.187 48 E HA -0.205 4.144 4.350 -0.000 0.000 0.199 48 E C 1.182 177.849 176.600 0.112 0.000 1.004 48 E CA 1.014 57.492 56.400 0.131 0.000 0.813 48 E CB -0.097 29.728 29.700 0.209 0.000 0.736 48 E HN 0.408 nan 8.360 nan 0.000 0.468 49 Y N 0.289 120.579 120.300 -0.016 0.000 2.555 49 Y HA 0.159 4.709 4.550 -0.000 0.000 0.259 49 Y C 0.617 176.504 175.900 -0.021 0.000 1.179 49 Y CA -0.369 57.721 58.100 -0.017 0.000 1.230 49 Y CB 0.006 38.458 38.460 -0.014 0.000 1.146 49 Y HN -0.046 nan 8.280 nan 0.000 0.526 50 Q N 0.475 120.336 119.800 0.101 0.000 2.315 50 Q HA 0.221 4.561 4.340 -0.000 0.000 0.289 50 Q C 1.262 177.275 176.000 0.022 0.000 1.044 50 Q CA 1.303 57.133 55.803 0.046 0.000 0.920 50 Q CB 0.277 29.029 28.738 0.023 0.000 1.214 50 Q HN 0.728 nan 8.270 nan 0.000 0.392 51 G N 1.673 110.481 108.800 0.015 0.000 2.155 51 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 51 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 51 G C 0.438 175.339 174.900 0.002 0.000 0.983 51 G CA 0.818 45.919 45.100 0.001 0.000 0.676 51 G HN 0.830 nan 8.290 nan 0.000 0.528 52 K N -2.082 118.334 120.400 0.026 0.000 2.620 52 K HA 0.808 5.128 4.320 -0.000 0.000 0.208 52 K C 0.274 176.924 176.600 0.082 0.000 1.582 52 K CA 1.440 57.748 56.287 0.034 0.000 1.083 52 K CB 0.618 33.116 32.500 -0.003 0.000 1.420 52 K HN 1.514 nan 8.250 nan 0.000 0.582 53 L N -0.198 121.089 121.223 0.107 0.000 2.622 53 L HA 0.684 5.024 4.340 -0.000 0.000 0.258 53 L C -1.760 175.133 176.870 0.039 0.000 0.996 53 L CA -0.093 54.798 54.840 0.086 0.000 0.858 53 L CB 2.489 44.628 42.059 0.133 0.000 1.449 53 L HN 0.047 nan 8.230 nan 0.000 0.411 54 T N 2.219 116.773 114.554 -0.001 0.000 2.815 54 T HA 0.536 4.886 4.350 -0.000 0.000 0.289 54 T C -0.944 173.718 174.700 -0.063 0.000 1.000 54 T CA -0.343 61.735 62.100 -0.037 0.000 0.958 54 T CB 1.270 70.106 68.868 -0.053 0.000 0.944 54 T HN 0.339 nan 8.240 nan 0.000 0.442 55 V N 3.404 123.268 119.914 -0.083 0.000 2.389 55 V HA 0.656 4.776 4.120 -0.000 0.000 0.264 55 V C 0.430 176.433 176.094 -0.152 0.000 1.049 55 V CA -0.528 61.705 62.300 -0.111 0.000 0.932 55 V CB 0.395 32.144 31.823 -0.122 0.000 1.011 55 V HN 1.040 nan 8.190 nan 0.000 0.475 56 A N 6.266 128.995 122.820 -0.151 0.000 2.350 56 A HA 0.834 5.154 4.320 -0.000 0.000 0.324 56 A C -0.350 177.137 177.584 -0.161 0.000 1.118 56 A CA -0.860 51.067 52.037 -0.184 0.000 0.783 56 A CB 1.312 20.192 19.000 -0.201 0.000 1.236 56 A HN 0.726 nan 8.150 nan 0.000 0.457 57 K N 0.979 121.297 120.400 -0.137 0.000 2.316 57 K HA 0.610 4.930 4.320 -0.000 0.000 0.251 57 K C -1.886 174.787 176.600 0.122 0.000 0.934 57 K CA -0.762 55.519 56.287 -0.010 0.000 0.802 57 K CB 2.427 34.905 32.500 -0.035 0.000 1.171 57 K HN 0.453 nan 8.250 nan 0.000 0.426 58 L N 2.923 124.224 121.223 0.131 0.000 2.372 58 L HA 0.287 4.627 4.340 -0.000 0.000 0.273 58 L C -0.803 176.056 176.870 -0.019 0.000 0.989 58 L CA -0.425 54.448 54.840 0.054 0.000 0.841 58 L CB 1.332 43.309 42.059 -0.136 0.000 1.225 58 L HN 0.556 nan 8.230 nan 0.000 0.414 59 N N 5.287 123.896 118.700 -0.152 0.000 2.420 59 N HA 0.074 4.814 4.740 -0.000 0.000 0.262 59 N C 1.294 176.590 175.510 -0.356 0.000 1.144 59 N CA -0.081 52.545 53.050 -0.707 0.000 0.952 59 N CB 0.854 38.943 38.487 -0.663 0.000 1.081 59 N HN 0.860 nan 8.380 nan 0.000 0.480 60 I N 0.274 120.648 120.570 -0.326 0.000 3.001 60 I HA -0.062 4.108 4.170 -0.000 0.000 0.268 60 I C 0.400 176.470 176.117 -0.079 0.000 1.267 60 I CA 0.776 62.011 61.300 -0.108 0.000 1.472 60 I CB 0.046 38.031 38.000 -0.025 0.000 1.089 60 I HN 0.227 nan 8.210 nan 0.000 0.468 61 D N 1.365 121.683 120.400 -0.138 0.000 2.162 61 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 61 D C 2.192 178.468 176.300 -0.041 0.000 0.964 61 D CA 1.149 55.132 54.000 -0.029 0.000 0.847 61 D CB -0.092 40.709 40.800 0.003 0.000 0.988 61 D HN 0.554 nan 8.370 nan 0.000 0.480 62 Q N 0.042 119.789 119.800 -0.088 0.000 2.187 62 Q HA 0.047 4.387 4.340 -0.000 0.000 0.199 62 Q C 0.095 176.081 176.000 -0.023 0.000 0.957 62 Q CA 0.632 56.405 55.803 -0.050 0.000 0.857 62 Q CB 0.389 29.092 28.738 -0.059 0.000 0.929 62 Q HN 0.112 nan 8.270 nan 0.000 0.453 63 N N 0.746 119.430 118.700 -0.027 0.000 2.844 63 N HA 0.130 4.869 4.740 -0.000 0.000 0.268 63 N C -2.283 173.231 175.510 0.007 0.000 1.574 63 N CA -0.892 52.158 53.050 0.001 0.000 0.838 63 N CB 1.284 39.782 38.487 0.018 0.000 1.177 63 N HN 0.120 nan 8.380 nan 0.000 0.495 64 P HA -0.049 nan 4.420 nan 0.000 0.230 64 P C 1.235 178.538 177.300 0.005 0.000 1.158 64 P CA 0.704 63.811 63.100 0.011 0.000 0.769 64 P CB 0.380 32.086 31.700 0.010 0.000 0.807 65 G N -0.018 108.781 108.800 -0.001 0.000 2.453 65 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 65 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 65 G C 1.401 176.280 174.900 -0.035 0.000 1.147 65 G CA 0.826 45.917 45.100 -0.015 0.000 0.802 65 G HN 0.200 nan 8.290 nan 0.000 0.535 66 T N 1.703 116.232 114.554 -0.042 0.000 2.851 66 T HA 0.147 4.497 4.350 -0.000 0.000 0.262 66 T C 2.844 177.560 174.700 0.027 0.000 1.043 66 T CA 1.142 63.191 62.100 -0.086 0.000 1.140 66 T CB -0.316 68.372 68.868 -0.300 0.000 0.872 66 T HN 0.313 nan 8.240 nan 0.000 0.446 67 A N 2.533 125.393 122.820 0.066 0.000 1.873 67 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 67 A C 0.208 177.741 177.584 -0.085 0.000 1.193 67 A CA 1.565 53.565 52.037 -0.061 0.000 0.629 67 A CB -1.764 17.217 19.000 -0.032 0.000 0.826 67 A HN 0.365 nan 8.150 nan 0.000 0.447 68 P HA -0.191 nan 4.420 nan 0.000 0.216 68 P C 0.989 178.218 177.300 -0.118 0.000 1.154 68 P CA 1.715 64.771 63.100 -0.074 0.000 0.865 68 P CB -0.128 31.539 31.700 -0.056 0.000 0.789 69 K N -2.231 118.063 120.400 -0.178 0.000 2.442 69 K HA -0.126 4.194 4.320 -0.000 0.000 0.198 69 K C 0.964 177.240 176.600 -0.539 0.000 1.044 69 K CA 1.113 57.192 56.287 -0.346 0.000 0.948 69 K CB -0.330 31.908 32.500 -0.438 0.000 0.762 69 K HN 0.319 nan 8.250 nan 0.000 0.472 70 Y N -0.588 119.651 120.300 -0.101 0.000 2.481 70 Y HA 0.214 4.764 4.550 -0.000 0.000 0.247 70 Y C 1.157 176.980 175.900 -0.129 0.000 1.151 70 Y CA -0.099 57.939 58.100 -0.104 0.000 1.238 70 Y CB 1.062 39.432 38.460 -0.149 0.000 1.179 70 Y HN 0.125 nan 8.280 nan 0.000 0.524 71 G N 1.116 109.891 108.800 -0.040 0.000 2.221 71 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 71 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 71 G C -0.027 174.839 174.900 -0.055 0.000 1.041 71 G CA -0.131 44.943 45.100 -0.043 0.000 0.807 71 G HN 0.140 nan 8.290 nan 0.000 0.502 72 I N -0.212 120.296 120.570 -0.103 0.000 2.741 72 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 72 I C 1.585 177.672 176.117 -0.050 0.000 1.192 72 I CA 1.647 62.876 61.300 -0.118 0.000 1.426 72 I CB 0.009 37.893 38.000 -0.192 0.000 1.367 72 I HN 0.537 nan 8.210 nan 0.000 0.563 73 R N 4.859 125.342 120.500 -0.028 0.000 2.453 73 R HA 0.517 4.857 4.340 -0.000 0.000 0.233 73 R C 0.734 177.044 176.300 0.018 0.000 0.895 73 R CA 0.602 56.700 56.100 -0.002 0.000 1.028 73 R CB 0.293 30.591 30.300 -0.004 0.000 1.255 73 R HN 0.818 nan 8.270 nan 0.000 0.571 74 G N 0.063 108.871 108.800 0.014 0.000 2.690 74 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 74 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 74 G C -0.887 174.033 174.900 0.034 0.000 1.403 74 G CA -0.124 44.996 45.100 0.033 0.000 0.864 74 G HN 0.751 nan 8.290 nan 0.000 0.480 75 I N -1.607 118.990 120.570 0.045 0.000 2.894 75 I HA 0.706 4.876 4.170 -0.000 0.000 0.302 75 I C -2.663 173.477 176.117 0.038 0.000 1.188 75 I CA -2.840 58.487 61.300 0.045 0.000 1.014 75 I CB 2.838 40.847 38.000 0.015 0.000 1.242 75 I HN 0.313 nan 8.210 nan 0.000 0.430 76 P HA 0.169 nan 4.420 nan 0.000 0.271 76 P C -0.637 176.709 177.300 0.077 0.000 1.216 76 P CA 0.181 63.330 63.100 0.080 0.000 0.776 76 P CB 1.072 32.807 31.700 0.058 0.000 0.881 77 T N 3.568 118.214 114.554 0.153 0.000 2.792 77 T HA 0.441 4.791 4.350 -0.000 0.000 0.280 77 T C -0.014 174.822 174.700 0.226 0.000 0.990 77 T CA -0.430 61.760 62.100 0.150 0.000 0.960 77 T CB 0.413 69.358 68.868 0.129 0.000 0.939 77 T HN 0.215 nan 8.240 nan 0.000 0.439 78 L N 4.345 125.627 121.223 0.100 0.000 2.280 78 L HA 0.539 4.879 4.340 -0.000 0.000 0.287 78 L C -1.003 175.950 176.870 0.138 0.000 1.023 78 L CA -0.955 53.944 54.840 0.097 0.000 0.819 78 L CB 1.019 43.047 42.059 -0.052 0.000 1.212 78 L HN 0.285 nan 8.230 nan 0.000 0.420 79 L N 4.746 126.109 121.223 0.233 0.000 2.325 79 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 79 L C -0.471 176.493 176.870 0.156 0.000 1.004 79 L CA -0.121 54.807 54.840 0.146 0.000 0.823 79 L CB 1.803 44.004 42.059 0.236 0.000 1.236 79 L HN 0.454 nan 8.230 nan 0.000 0.415 80 L N 4.474 125.728 121.223 0.053 0.000 2.272 80 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 80 L C -1.040 175.812 176.870 -0.030 0.000 1.045 80 L CA -0.219 54.671 54.840 0.083 0.000 0.842 80 L CB 0.061 42.162 42.059 0.070 0.000 1.224 80 L HN 0.323 nan 8.230 nan 0.000 0.430 81 F N 4.027 123.983 119.950 0.009 0.000 2.396 81 F HA 0.593 5.120 4.527 -0.000 0.000 0.343 81 F C 0.703 176.498 175.800 -0.009 0.000 1.104 81 F CA -0.165 57.837 58.000 0.003 0.000 1.161 81 F CB 1.179 40.166 39.000 -0.021 0.000 1.146 81 F HN 0.381 nan 8.300 nan 0.000 0.522 82 K N 1.430 121.927 120.400 0.161 0.000 2.507 82 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 82 K C -0.181 176.479 176.600 0.100 0.000 0.943 82 K CA -1.085 55.256 56.287 0.091 0.000 0.808 82 K CB 0.537 33.060 32.500 0.038 0.000 1.142 82 K HN 0.661 nan 8.250 nan 0.000 0.426 83 N N 1.062 119.809 118.700 0.077 0.000 2.699 83 N HA -0.202 4.538 4.740 -0.000 0.000 0.256 83 N C 1.075 176.646 175.510 0.102 0.000 0.993 83 N CA 2.451 55.541 53.050 0.067 0.000 0.759 83 N CB -1.173 37.343 38.487 0.049 0.000 0.906 83 N HN 1.894 nan 8.380 nan 0.000 0.541 84 G N -1.631 107.254 108.800 0.141 0.000 2.189 84 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 84 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 84 G C -0.050 175.045 174.900 0.325 0.000 0.975 84 G CA 0.849 46.069 45.100 0.201 0.000 0.644 84 G HN 0.594 nan 8.290 nan 0.000 0.537 85 E N -1.293 119.079 120.200 0.286 0.000 2.359 85 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 85 E C -0.432 176.188 176.600 0.034 0.000 0.920 85 E CA -1.067 55.460 56.400 0.211 0.000 0.788 85 E CB 2.414 32.181 29.700 0.112 0.000 1.279 85 E HN 0.071 nan 8.360 nan 0.000 0.438 86 V N 2.220 122.057 119.914 -0.130 0.000 2.389 86 V HA 0.159 4.279 4.120 -0.000 0.000 0.264 86 V C 0.655 176.653 176.094 -0.161 0.000 1.049 86 V CA 0.296 62.373 62.300 -0.372 0.000 0.932 86 V CB 0.459 32.081 31.823 -0.335 0.000 1.011 86 V HN 0.875 nan 8.190 nan 0.000 0.475 87 A N 4.981 127.714 122.820 -0.144 0.000 1.864 87 A HA 0.641 4.961 4.320 -0.000 0.000 0.213 87 A C 1.251 178.801 177.584 -0.056 0.000 1.266 87 A CA 1.027 53.019 52.037 -0.075 0.000 0.612 87 A CB -0.188 18.772 19.000 -0.066 0.000 0.940 87 A HN 0.929 nan 8.150 nan 0.000 0.463 88 A N -2.091 120.704 122.820 -0.041 0.000 2.373 88 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 88 A C -0.142 177.540 177.584 0.164 0.000 1.171 88 A CA 0.148 52.228 52.037 0.072 0.000 0.922 88 A CB 1.051 20.048 19.000 -0.006 0.000 1.400 88 A HN 0.734 nan 8.150 nan 0.000 0.474 89 T N -0.870 113.862 114.554 0.295 0.000 2.957 89 T HA 0.573 4.923 4.350 -0.000 0.000 0.336 89 T C -1.955 172.752 174.700 0.012 0.000 1.462 89 T CA -0.472 61.707 62.100 0.132 0.000 1.073 89 T CB 1.066 69.958 68.868 0.040 0.000 1.319 89 T HN 0.760 nan 8.240 nan 0.000 0.485 90 K N 2.245 122.567 120.400 -0.131 0.000 2.570 90 K HA 0.638 4.958 4.320 -0.000 0.000 0.256 90 K C -1.747 174.762 176.600 -0.152 0.000 0.939 90 K CA -0.498 55.638 56.287 -0.252 0.000 0.833 90 K CB 1.977 34.080 32.500 -0.662 0.000 1.318 90 K HN 0.447 nan 8.250 nan 0.000 0.433 91 V N 2.815 122.668 119.914 -0.102 0.000 2.357 91 V HA 0.947 5.066 4.120 -0.000 0.000 0.284 91 V C 0.213 176.274 176.094 -0.056 0.000 1.018 91 V CA 0.056 62.324 62.300 -0.054 0.000 0.841 91 V CB 0.899 32.706 31.823 -0.027 0.000 0.991 91 V HN 0.892 nan 8.190 nan 0.000 0.437 92 G N 3.715 112.488 108.800 -0.045 0.000 2.335 92 G HA2 0.428 4.388 3.960 -0.000 0.000 0.592 92 G HA3 0.428 4.388 3.960 -0.000 0.000 0.592 92 G C -0.444 174.426 174.900 -0.050 0.000 1.442 92 G CA -0.411 44.666 45.100 -0.038 0.000 0.976 92 G HN 1.303 nan 8.290 nan 0.000 0.652 93 A N 1.721 124.522 122.820 -0.033 0.000 2.785 93 A HA 0.576 4.896 4.320 -0.000 0.000 0.294 93 A C 1.109 178.665 177.584 -0.046 0.000 1.597 93 A CA 0.030 52.045 52.037 -0.037 0.000 1.283 93 A CB -0.681 18.306 19.000 -0.021 0.000 1.088 93 A HN 0.891 nan 8.150 nan 0.000 0.568 94 L N 1.654 122.836 121.223 -0.068 0.000 2.476 94 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 94 L C 1.295 178.138 176.870 -0.045 0.000 1.218 94 L CA -0.272 54.528 54.840 -0.066 0.000 0.819 94 L CB 0.561 42.560 42.059 -0.099 0.000 1.119 94 L HN 0.762 nan 8.230 nan 0.000 0.485 95 S N -0.350 115.332 115.700 -0.030 0.000 2.713 95 S HA 0.199 4.669 4.470 -0.000 0.000 0.283 95 S C 0.643 175.234 174.600 -0.014 0.000 1.161 95 S CA -0.707 57.482 58.200 -0.019 0.000 0.999 95 S CB 1.754 64.949 63.200 -0.008 0.000 1.039 95 S HN 0.571 nan 8.310 nan 0.000 0.548 96 K N 1.096 121.491 120.400 -0.008 0.000 2.113 96 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 96 K C 1.897 178.508 176.600 0.019 0.000 1.047 96 K CA 2.137 58.424 56.287 0.000 0.000 0.928 96 K CB -1.280 31.223 32.500 0.005 0.000 0.716 96 K HN 0.776 nan 8.250 nan 0.000 0.446 97 G N 0.048 108.861 108.800 0.022 0.000 2.394 97 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.214 97 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.214 97 G C 1.370 176.296 174.900 0.044 0.000 1.176 97 G CA 0.597 45.718 45.100 0.035 0.000 0.786 97 G HN 0.461 nan 8.290 nan 0.000 0.533 98 Q N -0.304 119.513 119.800 0.029 0.000 2.181 98 Q HA 0.011 4.350 4.340 -0.000 0.000 0.205 98 Q C 2.545 178.583 176.000 0.063 0.000 0.980 98 Q CA 0.798 56.622 55.803 0.035 0.000 0.862 98 Q CB -0.210 28.529 28.738 0.000 0.000 0.905 98 Q HN 0.415 nan 8.270 nan 0.000 0.429 99 L N 0.067 121.314 121.223 0.039 0.000 2.023 99 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 99 L C 2.527 179.451 176.870 0.091 0.000 1.073 99 L CA 1.096 55.968 54.840 0.053 0.000 0.745 99 L CB -0.178 41.866 42.059 -0.024 0.000 0.900 99 L HN 0.001 nan 8.230 nan 0.000 0.435 100 K N -0.368 120.082 120.400 0.082 0.000 2.074 100 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 100 K C 1.822 178.526 176.600 0.172 0.000 1.048 100 K CA 1.729 58.117 56.287 0.169 0.000 0.926 100 K CB -0.591 32.009 32.500 0.166 0.000 0.713 100 K HN 0.522 nan 8.250 nan 0.000 0.444 101 E N -1.071 119.209 120.200 0.133 0.000 2.072 101 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 101 E C 1.890 178.574 176.600 0.141 0.000 0.985 101 E CA 1.224 57.696 56.400 0.119 0.000 0.801 101 E CB -0.247 29.513 29.700 0.100 0.000 0.750 101 E HN 0.408 nan 8.360 nan 0.000 0.452 102 F N 1.505 121.462 119.950 0.013 0.000 2.095 102 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 102 F C 1.788 177.595 175.800 0.011 0.000 1.104 102 F CA 1.404 59.404 58.000 0.001 0.000 1.232 102 F CB -0.167 38.821 39.000 -0.020 0.000 0.987 102 F HN -0.074 nan 8.300 nan 0.000 0.475 103 L N -0.397 120.826 121.223 0.000 0.000 1.993 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 103 L C 2.291 179.181 176.870 0.033 0.000 1.074 103 L CA 1.418 56.227 54.840 -0.052 0.000 0.746 103 L CB -1.042 41.006 42.059 -0.017 0.000 0.896 103 L HN -0.009 nan 8.230 nan 0.000 0.435 104 D N 0.554 121.044 120.400 0.150 0.000 2.149 104 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 104 D C 2.096 178.400 176.300 0.006 0.000 1.001 104 D CA 1.748 55.802 54.000 0.090 0.000 0.849 104 D CB -0.181 40.669 40.800 0.084 0.000 0.939 104 D HN 0.382 nan 8.370 nan 0.000 0.449 105 A N 1.179 123.984 122.820 -0.025 0.000 1.832 105 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 105 A C 1.873 179.393 177.584 -0.107 0.000 1.200 105 A CA 1.224 53.227 52.037 -0.056 0.000 0.610 105 A CB -0.597 18.373 19.000 -0.049 0.000 0.842 105 A HN 0.151 nan 8.150 nan 0.000 0.444 106 N N -0.406 118.166 118.700 -0.215 0.000 2.609 106 N HA 0.023 4.763 4.740 -0.000 0.000 0.190 106 N C -0.331 175.088 175.510 -0.152 0.000 1.157 106 N CA 0.551 53.452 53.050 -0.248 0.000 0.918 106 N CB -0.181 38.004 38.487 -0.503 0.000 0.978 106 N HN 0.236 nan 8.380 nan 0.000 0.448 107 L N 0.000 121.169 121.223 -0.091 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 107 L CB 0.000 42.064 42.059 0.009 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502