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 3mvd_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVLRDNIQGI TKPAIRRLAR RGGVKRISGL IYEETRGVLK VFLENVIRDA DATA SEQUENCE VTYTEHAKRK TVTAMDVVYA LKRQGRTLYG FG 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.602 176.600 0.004 0.000 0.988 20 K CA 0.000 56.289 56.287 0.003 0.000 0.838 20 K CB 0.000 32.502 32.500 0.004 0.000 1.064 21 V N 2.891 122.808 119.914 0.004 0.000 2.851 21 V HA 0.680 4.801 4.120 0.001 0.000 0.307 21 V C -1.341 174.756 176.094 0.004 0.000 1.129 21 V CA -0.997 61.305 62.300 0.004 0.000 0.932 21 V CB 1.790 33.615 31.823 0.004 0.000 1.024 21 V HN 0.799 nan 8.190 nan 0.000 0.426 22 L N 4.759 125.985 121.223 0.005 0.000 2.322 22 L HA 0.710 5.050 4.340 0.001 0.000 0.279 22 L C 0.017 176.891 176.870 0.006 0.000 1.036 22 L CA -0.274 54.570 54.840 0.005 0.000 0.807 22 L CB 1.446 43.509 42.059 0.006 0.000 1.226 22 L HN 0.647 nan 8.230 nan 0.000 0.433 23 R N 1.691 122.194 120.500 0.006 0.000 2.566 23 R HA 0.278 4.619 4.340 0.001 0.000 0.271 23 R C -0.916 175.388 176.300 0.006 0.000 1.071 23 R CA -0.749 55.355 56.100 0.006 0.000 0.915 23 R CB 1.778 32.081 30.300 0.005 0.000 1.228 23 R HN 0.609 nan 8.270 nan 0.000 0.449 24 D N 0.991 121.396 120.400 0.008 0.000 2.911 24 D HA -0.199 4.442 4.640 0.001 0.000 0.227 24 D C 0.232 176.537 176.300 0.008 0.000 1.164 24 D CA 0.809 54.813 54.000 0.008 0.000 0.782 24 D CB -0.596 40.208 40.800 0.006 0.000 1.094 24 D HN 0.592 nan 8.370 nan 0.000 0.425 25 N N 0.179 118.885 118.700 0.009 0.000 2.512 25 N HA -0.024 4.717 4.740 0.001 0.000 0.183 25 N C 1.879 177.396 175.510 0.012 0.000 1.073 25 N CA 0.065 53.121 53.050 0.010 0.000 0.911 25 N CB 0.182 38.675 38.487 0.010 0.000 0.964 25 N HN 0.515 nan 8.380 nan 0.000 0.447 26 I N 1.081 121.660 120.570 0.015 0.000 2.756 26 I HA -0.179 3.991 4.170 0.001 0.000 0.262 26 I C 1.418 177.545 176.117 0.017 0.000 1.225 26 I CA 0.788 62.099 61.300 0.019 0.000 1.472 26 I CB 0.200 38.214 38.000 0.023 0.000 1.094 26 I HN -0.012 nan 8.210 nan 0.000 0.454 27 Q N 0.343 120.150 119.800 0.011 0.000 2.436 27 Q HA -0.039 4.302 4.340 0.001 0.000 0.209 27 Q C 2.046 178.047 176.000 0.002 0.000 0.965 27 Q CA 1.033 56.840 55.803 0.006 0.000 0.910 27 Q CB -0.413 28.327 28.738 0.002 0.000 0.980 27 Q HN 0.622 nan 8.270 nan 0.000 0.491 28 G N 0.962 109.765 108.800 0.005 0.000 2.418 28 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 28 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 28 G C 0.624 175.526 174.900 0.003 0.000 1.158 28 G CA 0.012 45.114 45.100 0.003 0.000 0.771 28 G HN 0.268 nan 8.290 nan 0.000 0.545 29 I N 2.944 123.520 120.570 0.010 0.000 2.573 29 I HA 0.153 4.323 4.170 0.001 0.000 0.295 29 I C 1.203 177.326 176.117 0.010 0.000 1.141 29 I CA -0.220 61.089 61.300 0.015 0.000 1.364 29 I CB -0.013 38.002 38.000 0.025 0.000 1.447 29 I HN 0.084 nan 8.210 nan 0.000 0.571 30 T N 1.825 116.375 114.554 -0.005 0.000 2.862 30 T HA 0.287 4.638 4.350 0.001 0.000 0.276 30 T C 1.268 175.929 174.700 -0.064 0.000 0.974 30 T CA -0.806 61.270 62.100 -0.038 0.000 0.966 30 T CB 1.298 70.138 68.868 -0.047 0.000 1.072 30 T HN 0.533 nan 8.240 nan 0.000 0.538 31 K N 0.853 121.142 120.400 -0.185 0.000 2.001 31 K HA -0.085 4.235 4.320 0.001 0.000 0.214 31 K C -0.614 175.892 176.600 -0.156 0.000 1.050 31 K CA 1.605 57.653 56.287 -0.398 0.000 0.934 31 K CB -1.232 30.908 32.500 -0.600 0.000 0.718 31 K HN 0.495 nan 8.250 nan 0.000 0.443 32 P HA -0.102 nan 4.420 nan 0.000 0.220 32 P C 0.858 178.161 177.300 0.004 0.000 1.148 32 P CA 1.573 64.653 63.100 -0.034 0.000 0.803 32 P CB 0.018 31.695 31.700 -0.038 0.000 0.782 33 A N -0.082 122.740 122.820 0.003 0.000 1.898 33 A HA -0.044 4.277 4.320 0.001 0.000 0.214 33 A C 2.329 179.939 177.584 0.042 0.000 1.183 33 A CA 0.850 52.898 52.037 0.017 0.000 0.622 33 A CB -1.318 17.688 19.000 0.010 0.000 0.824 33 A HN 0.077 nan 8.150 nan 0.000 0.444 34 I N 0.348 120.965 120.570 0.079 0.000 2.202 34 I HA -0.287 3.884 4.170 0.001 0.000 0.242 34 I C 2.730 178.921 176.117 0.123 0.000 1.091 34 I CA 1.721 63.094 61.300 0.121 0.000 1.368 34 I CB -0.383 37.762 38.000 0.242 0.000 1.058 34 I HN 0.463 nan 8.210 nan 0.000 0.410 35 R N 1.247 121.856 120.500 0.182 0.000 2.152 35 R HA -0.132 4.208 4.340 0.001 0.000 0.232 35 R C 2.181 178.521 176.300 0.067 0.000 1.117 35 R CA 0.995 57.183 56.100 0.147 0.000 0.981 35 R CB -0.533 29.879 30.300 0.187 0.000 0.870 35 R HN 0.338 nan 8.270 nan 0.000 0.451 36 R N 1.005 121.534 120.500 0.049 0.000 2.062 36 R HA -0.006 4.334 4.340 0.001 0.000 0.231 36 R C 2.498 178.807 176.300 0.016 0.000 1.136 36 R CA 1.605 57.721 56.100 0.026 0.000 0.948 36 R CB -0.522 29.789 30.300 0.018 0.000 0.845 36 R HN 0.219 nan 8.270 nan 0.000 0.430 37 L N 0.373 121.605 121.223 0.014 0.000 2.043 37 L HA -0.242 4.099 4.340 0.001 0.000 0.212 37 L C 2.716 179.582 176.870 -0.007 0.000 1.075 37 L CA 1.524 56.363 54.840 -0.002 0.000 0.752 37 L CB -0.651 41.403 42.059 -0.009 0.000 0.891 37 L HN 0.270 nan 8.230 nan 0.000 0.432 38 A N -0.396 122.424 122.820 0.000 0.000 1.902 38 A HA -0.177 4.144 4.320 0.001 0.000 0.217 38 A C 2.389 179.969 177.584 -0.006 0.000 1.181 38 A CA 1.247 53.278 52.037 -0.010 0.000 0.623 38 A CB -0.391 18.602 19.000 -0.012 0.000 0.818 38 A HN 0.244 nan 8.150 nan 0.000 0.443 39 R N -0.472 120.030 120.500 0.004 0.000 2.091 39 R HA -0.143 4.197 4.340 0.001 0.000 0.238 39 R C 2.285 178.584 176.300 -0.002 0.000 1.136 39 R CA 1.732 57.834 56.100 0.003 0.000 0.959 39 R CB -0.716 29.590 30.300 0.009 0.000 0.856 39 R HN 0.692 nan 8.270 nan 0.000 0.437 40 R N 0.227 120.725 120.500 -0.003 0.000 2.189 40 R HA -0.062 4.279 4.340 0.001 0.000 0.223 40 R C 1.923 178.216 176.300 -0.011 0.000 1.092 40 R CA 1.410 57.506 56.100 -0.006 0.000 0.989 40 R CB -0.315 29.980 30.300 -0.007 0.000 0.876 40 R HN 0.278 nan 8.270 nan 0.000 0.457 41 G N -1.204 107.587 108.800 -0.015 0.000 2.813 41 G HA2 0.105 4.066 3.960 0.001 0.000 0.209 41 G HA3 0.105 4.066 3.960 0.001 0.000 0.209 41 G C 0.849 175.740 174.900 -0.016 0.000 1.150 41 G CA 0.413 45.501 45.100 -0.019 0.000 0.785 41 G HN 0.537 nan 8.290 nan 0.000 0.535 42 G N -1.284 107.509 108.800 -0.012 0.000 2.159 42 G HA2 -0.219 3.741 3.960 0.001 0.000 0.227 42 G HA3 -0.219 3.741 3.960 0.001 0.000 0.227 42 G C 0.214 175.108 174.900 -0.011 0.000 0.986 42 G CA -0.006 45.088 45.100 -0.010 0.000 0.651 42 G HN 0.650 nan 8.290 nan 0.000 0.523 43 V N 0.954 120.860 119.914 -0.013 0.000 2.614 43 V HA 0.404 4.525 4.120 0.001 0.000 0.291 43 V C 1.501 177.590 176.094 -0.008 0.000 1.049 43 V CA 1.185 63.475 62.300 -0.015 0.000 1.038 43 V CB 1.640 33.449 31.823 -0.024 0.000 0.980 43 V HN 0.416 nan 8.190 nan 0.000 0.481 44 K N 3.633 124.028 120.400 -0.008 0.000 2.329 44 K HA 0.268 4.588 4.320 0.001 0.000 0.198 44 K C 0.893 177.493 176.600 0.000 0.000 1.085 44 K CA -0.007 56.279 56.287 -0.003 0.000 0.961 44 K CB 0.543 33.041 32.500 -0.003 0.000 0.971 44 K HN 0.600 nan 8.250 nan 0.000 0.502 45 R N 0.878 121.374 120.500 -0.007 0.000 2.628 45 R HA 0.467 4.808 4.340 0.001 0.000 0.288 45 R C -1.508 174.778 176.300 -0.022 0.000 0.980 45 R CA -0.514 55.583 56.100 -0.005 0.000 0.891 45 R CB 1.478 31.775 30.300 -0.005 0.000 1.188 45 R HN 0.055 nan 8.270 nan 0.000 0.450 46 I N 2.057 122.615 120.570 -0.021 0.000 2.447 46 I HA 0.187 4.357 4.170 0.001 0.000 0.287 46 I C -0.034 176.035 176.117 -0.081 0.000 1.023 46 I CA -0.729 60.525 61.300 -0.077 0.000 1.083 46 I CB 2.102 40.041 38.000 -0.101 0.000 1.245 46 I HN 0.511 nan 8.210 nan 0.000 0.434 47 S N 3.678 119.308 115.700 -0.116 0.000 2.562 47 S HA 0.176 4.647 4.470 0.001 0.000 0.281 47 S C 1.453 175.977 174.600 -0.127 0.000 1.333 47 S CA 0.216 58.366 58.200 -0.084 0.000 1.052 47 S CB 1.222 64.377 63.200 -0.074 0.000 0.884 47 S HN 0.857 nan 8.310 nan 0.000 0.506 48 G N 3.912 112.726 108.800 0.023 0.000 2.462 48 G HA2 -0.118 3.842 3.960 0.001 0.000 0.220 48 G HA3 -0.118 3.842 3.960 0.001 0.000 0.220 48 G C 1.122 176.089 174.900 0.111 0.000 1.121 48 G CA 0.684 45.889 45.100 0.176 0.000 0.758 48 G HN 0.742 nan 8.290 nan 0.000 0.559 49 L N 0.452 121.674 121.223 -0.003 0.000 2.376 49 L HA 0.074 4.415 4.340 0.001 0.000 0.219 49 L C 2.498 179.326 176.870 -0.071 0.000 1.133 49 L CA -0.168 54.668 54.840 -0.007 0.000 0.816 49 L CB -0.250 41.801 42.059 -0.014 0.000 0.933 49 L HN 0.099 nan 8.230 nan 0.000 0.449 50 I N -0.472 119.963 120.570 -0.225 0.000 2.286 50 I HA -0.286 3.885 4.170 0.001 0.000 0.248 50 I C 2.512 178.477 176.117 -0.253 0.000 1.115 50 I CA 1.793 62.914 61.300 -0.298 0.000 1.392 50 I CB -0.796 36.931 38.000 -0.455 0.000 1.065 50 I HN 0.230 nan 8.210 nan 0.000 0.418 51 Y N 1.097 121.394 120.300 -0.005 0.000 2.145 51 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 51 Y C 2.664 178.562 175.900 -0.003 0.000 1.145 51 Y CA 1.035 59.133 58.100 -0.005 0.000 1.148 51 Y CB -0.752 37.705 38.460 -0.004 0.000 0.981 51 Y HN 0.124 nan 8.280 nan 0.000 0.507 52 E N 0.257 120.544 120.200 0.144 0.000 2.110 52 E HA -0.207 4.143 4.350 0.001 0.000 0.193 52 E C 2.116 178.742 176.600 0.042 0.000 0.988 52 E CA 1.181 57.628 56.400 0.079 0.000 0.804 52 E CB -0.147 29.591 29.700 0.063 0.000 0.745 52 E HN 0.452 nan 8.360 nan 0.000 0.458 53 E N 0.109 120.320 120.200 0.017 0.000 2.110 53 E HA -0.115 4.235 4.350 0.001 0.000 0.193 53 E C 1.897 178.497 176.600 0.000 0.000 0.988 53 E CA 1.670 58.069 56.400 -0.001 0.000 0.804 53 E CB -0.171 29.513 29.700 -0.027 0.000 0.745 53 E HN 0.098 nan 8.360 nan 0.000 0.458 54 T N 0.189 114.742 114.554 -0.001 0.000 2.777 54 T HA -0.060 4.291 4.350 0.001 0.000 0.266 54 T C 1.769 176.481 174.700 0.021 0.000 1.040 54 T CA 1.194 63.295 62.100 0.001 0.000 1.141 54 T CB -0.172 68.697 68.868 0.002 0.000 0.868 54 T HN 0.176 nan 8.240 nan 0.000 0.444 55 R N 0.604 121.128 120.500 0.039 0.000 2.091 55 R HA -0.058 4.282 4.340 0.001 0.000 0.238 55 R C 2.850 179.172 176.300 0.037 0.000 1.136 55 R CA 1.413 57.537 56.100 0.041 0.000 0.959 55 R CB -0.743 29.585 30.300 0.047 0.000 0.856 55 R HN 0.438 nan 8.270 nan 0.000 0.437 56 G N 0.458 109.277 108.800 0.033 0.000 2.402 56 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 56 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 56 G C 1.489 176.413 174.900 0.039 0.000 1.162 56 G CA 0.563 45.682 45.100 0.032 0.000 0.777 56 G HN 0.120 nan 8.290 nan 0.000 0.539 57 V N 0.730 120.664 119.914 0.033 0.000 2.343 57 V HA -0.142 3.979 4.120 0.001 0.000 0.247 57 V C 2.694 178.832 176.094 0.074 0.000 1.051 57 V CA 1.680 64.006 62.300 0.043 0.000 1.036 57 V CB -0.433 31.400 31.823 0.016 0.000 0.654 57 V HN 0.353 nan 8.190 nan 0.000 0.451 58 L N 0.313 121.568 121.223 0.053 0.000 2.046 58 L HA -0.166 4.174 4.340 0.001 0.000 0.208 58 L C 2.404 179.353 176.870 0.131 0.000 1.077 58 L CA 2.157 57.042 54.840 0.075 0.000 0.747 58 L CB -0.826 41.252 42.059 0.032 0.000 0.896 58 L HN 0.246 nan 8.230 nan 0.000 0.432 59 K N -1.002 119.450 120.400 0.087 0.000 2.009 59 K HA -0.171 4.149 4.320 0.001 0.000 0.210 59 K C 1.933 178.582 176.600 0.082 0.000 1.049 59 K CA 2.076 58.408 56.287 0.075 0.000 0.929 59 K CB -0.221 32.308 32.500 0.048 0.000 0.714 59 K HN 0.283 nan 8.250 nan 0.000 0.440 60 V N 1.184 121.148 119.914 0.083 0.000 2.252 60 V HA -0.276 3.845 4.120 0.001 0.000 0.249 60 V C 2.084 178.231 176.094 0.089 0.000 1.056 60 V CA 2.196 64.539 62.300 0.071 0.000 1.022 60 V CB -0.642 31.223 31.823 0.070 0.000 0.641 60 V HN 0.363 nan 8.190 nan 0.000 0.445 61 F N 0.176 120.126 119.950 0.001 0.000 2.065 61 F HA -0.242 4.285 4.527 0.000 0.000 0.298 61 F C 2.132 177.932 175.800 0.000 0.000 1.112 61 F CA 1.928 59.928 58.000 0.000 0.000 1.212 61 F CB -0.283 38.717 39.000 -0.001 0.000 0.975 61 F HN 0.015 nan 8.300 nan 0.000 0.476 62 L N 0.034 121.362 121.223 0.174 0.000 2.046 62 L HA -0.220 4.120 4.340 0.001 0.000 0.208 62 L C 2.429 179.272 176.870 -0.044 0.000 1.077 62 L CA 1.724 56.599 54.840 0.058 0.000 0.747 62 L CB -0.766 41.365 42.059 0.119 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 E N -0.017 120.172 120.200 -0.018 0.000 2.070 63 E HA -0.238 4.112 4.350 0.001 0.000 0.197 63 E C 1.944 178.502 176.600 -0.070 0.000 1.004 63 E CA 1.499 57.881 56.400 -0.030 0.000 0.805 63 E CB -0.133 29.561 29.700 -0.010 0.000 0.744 63 E HN 0.484 nan 8.360 nan 0.000 0.451 64 N N 0.321 118.954 118.700 -0.113 0.000 2.084 64 N HA -0.134 4.606 4.740 0.001 0.000 0.190 64 N C 1.980 177.391 175.510 -0.166 0.000 1.030 64 N CA 1.070 54.037 53.050 -0.139 0.000 0.849 64 N CB -0.526 37.860 38.487 -0.169 0.000 1.012 64 N HN 0.019 nan 8.380 nan 0.000 0.423 65 V N 1.751 121.503 119.914 -0.270 0.000 2.307 65 V HA -0.103 4.018 4.120 0.001 0.000 0.245 65 V C 2.293 178.327 176.094 -0.100 0.000 1.045 65 V CA 1.073 63.236 62.300 -0.228 0.000 1.024 65 V CB -0.424 31.183 31.823 -0.362 0.000 0.651 65 V HN 0.214 nan 8.190 nan 0.000 0.449 66 I N -0.224 120.296 120.570 -0.084 0.000 2.286 66 I HA -0.255 3.915 4.170 0.001 0.000 0.248 66 I C 2.755 178.863 176.117 -0.015 0.000 1.115 66 I CA 1.591 62.871 61.300 -0.033 0.000 1.392 66 I CB -0.459 37.527 38.000 -0.023 0.000 1.065 66 I HN 0.253 nan 8.210 nan 0.000 0.418 67 R N 1.126 121.608 120.500 -0.030 0.000 2.080 67 R HA -0.213 4.127 4.340 0.001 0.000 0.236 67 R C 1.823 178.114 176.300 -0.016 0.000 1.137 67 R CA 2.270 58.356 56.100 -0.024 0.000 0.943 67 R CB -0.167 30.111 30.300 -0.036 0.000 0.846 67 R HN 0.273 nan 8.270 nan 0.000 0.431 68 D N 0.157 120.551 120.400 -0.010 0.000 2.144 68 D HA -0.089 4.551 4.640 0.001 0.000 0.200 68 D C 1.735 178.119 176.300 0.141 0.000 0.978 68 D CA 1.380 55.388 54.000 0.014 0.000 0.833 68 D CB -0.294 40.538 40.800 0.055 0.000 0.961 68 D HN 0.378 nan 8.370 nan 0.000 0.470 69 A N 0.545 123.454 122.820 0.147 0.000 1.865 69 A HA -0.188 4.132 4.320 0.001 0.000 0.217 69 A C 2.476 180.160 177.584 0.167 0.000 1.191 69 A CA 1.618 53.766 52.037 0.185 0.000 0.623 69 A CB -0.924 18.116 19.000 0.065 0.000 0.826 69 A HN 0.159 nan 8.150 nan 0.000 0.444 70 V N -0.156 119.807 119.914 0.082 0.000 2.490 70 V HA -0.220 3.901 4.120 0.001 0.000 0.250 70 V C 2.696 178.824 176.094 0.057 0.000 1.061 70 V CA 2.371 64.708 62.300 0.061 0.000 1.064 70 V CB -1.276 30.563 31.823 0.027 0.000 0.670 70 V HN 0.636 nan 8.190 nan 0.000 0.461 71 T N -0.912 113.651 114.554 0.014 0.000 2.746 71 T HA -0.213 4.138 4.350 0.001 0.000 0.267 71 T C 1.731 176.404 174.700 -0.045 0.000 1.039 71 T CA 1.843 63.908 62.100 -0.060 0.000 1.142 71 T CB -0.376 68.388 68.868 -0.175 0.000 0.866 71 T HN 0.519 nan 8.240 nan 0.000 0.444 72 Y N 1.585 121.917 120.300 0.054 0.000 2.200 72 Y HA -0.144 4.406 4.550 0.001 0.000 0.290 72 Y C 3.034 179.005 175.900 0.117 0.000 1.137 72 Y CA 1.115 59.268 58.100 0.088 0.000 1.163 72 Y CB -0.754 37.771 38.460 0.109 0.000 0.988 72 Y HN 0.173 nan 8.280 nan 0.000 0.518 73 T N -0.312 114.383 114.554 0.234 0.000 2.746 73 T HA -0.188 4.162 4.350 0.001 0.000 0.267 73 T C 1.540 176.310 174.700 0.115 0.000 1.039 73 T CA 1.703 63.893 62.100 0.150 0.000 1.142 73 T CB -0.252 68.674 68.868 0.098 0.000 0.866 73 T HN 0.422 nan 8.240 nan 0.000 0.444 74 E N -0.097 120.161 120.200 0.098 0.000 2.152 74 E HA -0.136 4.215 4.350 0.001 0.000 0.192 74 E C 2.064 178.710 176.600 0.077 0.000 0.983 74 E CA 0.800 57.240 56.400 0.066 0.000 0.818 74 E CB -0.150 29.575 29.700 0.042 0.000 0.758 74 E HN 0.607 nan 8.360 nan 0.000 0.467 75 H N 0.404 119.489 119.070 0.026 0.000 2.423 75 H HA 0.023 4.580 4.556 0.001 0.000 0.297 75 H C 1.674 177.029 175.328 0.044 0.000 1.075 75 H CA 1.503 57.566 56.048 0.025 0.000 1.342 75 H CB 0.093 29.867 29.762 0.020 0.000 1.395 75 H HN 0.123 nan 8.280 nan 0.000 0.530 76 A N 0.219 123.105 122.820 0.111 0.000 2.238 76 A HA 0.079 4.400 4.320 0.001 0.000 0.208 76 A C 0.703 178.289 177.584 0.003 0.000 1.177 76 A CA 0.480 52.551 52.037 0.057 0.000 0.804 76 A CB -0.265 18.812 19.000 0.127 0.000 0.823 76 A HN 0.548 nan 8.150 nan 0.000 0.482 77 K N -0.840 119.553 120.400 -0.010 0.000 3.096 77 K HA -0.173 4.147 4.320 0.001 0.000 0.266 77 K C -0.331 176.274 176.600 0.009 0.000 1.043 77 K CA 0.796 57.076 56.287 -0.012 0.000 0.758 77 K CB -1.222 31.258 32.500 -0.034 0.000 1.260 77 K HN 0.636 nan 8.250 nan 0.000 0.481 78 R N 0.141 120.657 120.500 0.027 0.000 2.787 78 R HA 0.323 4.664 4.340 0.001 0.000 0.271 78 R C 0.699 177.015 176.300 0.026 0.000 0.993 78 R CA -0.837 55.281 56.100 0.029 0.000 0.993 78 R CB 0.956 31.281 30.300 0.041 0.000 1.155 78 R HN 0.041 nan 8.270 nan 0.000 0.486 79 K N 0.093 120.506 120.400 0.021 0.000 2.358 79 K HA 0.148 4.469 4.320 0.001 0.000 0.200 79 K C -0.334 176.278 176.600 0.019 0.000 1.030 79 K CA 0.375 56.672 56.287 0.018 0.000 1.097 79 K CB 1.157 33.665 32.500 0.013 0.000 0.862 79 K HN 0.403 nan 8.250 nan 0.000 0.534 80 T N 1.492 116.059 114.554 0.022 0.000 2.786 80 T HA 0.225 4.576 4.350 0.001 0.000 0.283 80 T C -0.277 174.438 174.700 0.024 0.000 0.992 80 T CA -0.561 61.550 62.100 0.019 0.000 0.954 80 T CB 2.201 71.079 68.868 0.016 0.000 0.934 80 T HN -0.244 nan 8.240 nan 0.000 0.440 81 V N 5.307 125.232 119.914 0.019 0.000 2.446 81 V HA 0.209 4.330 4.120 0.001 0.000 0.276 81 V C 1.307 177.402 176.094 0.003 0.000 1.030 81 V CA -0.269 62.042 62.300 0.018 0.000 1.033 81 V CB -0.095 31.734 31.823 0.010 0.000 0.993 81 V HN 1.082 nan 8.190 nan 0.000 0.477 82 T N 2.654 117.209 114.554 0.002 0.000 2.847 82 T HA 0.563 4.914 4.350 0.001 0.000 0.279 82 T C 1.342 176.006 174.700 -0.059 0.000 0.984 82 T CA -0.091 61.998 62.100 -0.018 0.000 0.988 82 T CB 1.696 70.559 68.868 -0.008 0.000 1.040 82 T HN 0.634 nan 8.240 nan 0.000 0.528 83 A N 0.980 123.759 122.820 -0.067 0.000 1.933 83 A HA -0.005 4.315 4.320 0.001 0.000 0.218 83 A C 2.365 179.833 177.584 -0.193 0.000 1.175 83 A CA 1.150 53.121 52.037 -0.110 0.000 0.628 83 A CB -0.869 18.116 19.000 -0.025 0.000 0.814 83 A HN 0.774 nan 8.150 nan 0.000 0.444 84 M N 0.092 119.549 119.600 -0.238 0.000 2.159 84 M HA -0.120 4.361 4.480 0.001 0.000 0.263 84 M C 1.366 177.314 176.300 -0.587 0.000 1.063 84 M CA 1.325 56.299 55.300 -0.543 0.000 1.110 84 M CB -1.469 30.841 32.600 -0.484 0.000 1.374 84 M HN 0.349 nan 8.290 nan 0.000 0.411 85 D N 0.117 120.375 120.400 -0.237 0.000 2.123 85 D HA -0.117 4.524 4.640 0.001 0.000 0.196 85 D C 2.227 178.460 176.300 -0.111 0.000 0.992 85 D CA 1.127 55.067 54.000 -0.100 0.000 0.833 85 D CB -0.234 40.592 40.800 0.042 0.000 0.954 85 D HN 0.184 nan 8.370 nan 0.000 0.455 86 V N 0.408 120.239 119.914 -0.138 0.000 2.379 86 V HA -0.152 3.969 4.120 0.001 0.000 0.245 86 V C 2.612 178.620 176.094 -0.143 0.000 1.044 86 V CA 0.778 63.007 62.300 -0.119 0.000 1.036 86 V CB -0.266 31.468 31.823 -0.149 0.000 0.664 86 V HN 0.047 nan 8.190 nan 0.000 0.453 87 V N -0.773 119.003 119.914 -0.231 0.000 2.307 87 V HA -0.283 3.837 4.120 0.001 0.000 0.245 87 V C 2.182 178.198 176.094 -0.129 0.000 1.045 87 V CA 2.168 64.350 62.300 -0.196 0.000 1.024 87 V CB -0.767 30.899 31.823 -0.262 0.000 0.651 87 V HN 0.547 nan 8.190 nan 0.000 0.449 88 Y N 0.244 120.425 120.300 -0.199 0.000 2.207 88 Y HA -0.244 4.307 4.550 0.001 0.000 0.287 88 Y C 2.560 178.357 175.900 -0.173 0.000 1.156 88 Y CA 0.804 58.720 58.100 -0.307 0.000 1.182 88 Y CB -0.433 37.571 38.460 -0.761 0.000 0.979 88 Y HN 0.267 nan 8.280 nan 0.000 0.521 89 A N 0.431 123.278 122.820 0.044 0.000 1.877 89 A HA -0.163 4.157 4.320 0.001 0.000 0.216 89 A C 2.175 179.801 177.584 0.071 0.000 1.186 89 A CA 1.431 53.567 52.037 0.164 0.000 0.620 89 A CB -1.042 18.037 19.000 0.133 0.000 0.822 89 A HN 0.463 nan 8.150 nan 0.000 0.443 90 L N -0.732 120.503 121.223 0.020 0.000 2.083 90 L HA -0.201 4.140 4.340 0.001 0.000 0.209 90 L C 2.623 179.518 176.870 0.042 0.000 1.083 90 L CA 1.932 56.780 54.840 0.014 0.000 0.752 90 L CB -0.370 41.699 42.059 0.016 0.000 0.899 90 L HN 0.482 nan 8.230 nan 0.000 0.433 91 K N 0.255 120.694 120.400 0.065 0.000 2.057 91 K HA -0.189 4.131 4.320 0.001 0.000 0.207 91 K C 2.326 178.970 176.600 0.073 0.000 1.049 91 K CA 1.129 57.464 56.287 0.079 0.000 0.931 91 K CB -0.056 32.513 32.500 0.115 0.000 0.714 91 K HN 0.057 nan 8.250 nan 0.000 0.440 92 R N 0.391 120.946 120.500 0.091 0.000 2.200 92 R HA -0.119 4.222 4.340 0.001 0.000 0.234 92 R C 1.112 177.441 176.300 0.049 0.000 1.127 92 R CA 1.610 57.762 56.100 0.087 0.000 0.989 92 R CB 0.098 30.483 30.300 0.141 0.000 0.869 92 R HN 0.438 nan 8.270 nan 0.000 0.459 93 Q N -1.337 118.484 119.800 0.036 0.000 2.198 93 Q HA 0.161 4.501 4.340 0.001 0.000 0.209 93 Q C 0.370 176.385 176.000 0.025 0.000 0.848 93 Q CA 0.346 56.158 55.803 0.015 0.000 0.974 93 Q CB 1.412 30.139 28.738 -0.019 0.000 1.115 93 Q HN 0.446 nan 8.270 nan 0.000 0.494 94 G N 2.343 111.163 108.800 0.032 0.000 2.198 94 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 94 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 94 G C 0.107 175.026 174.900 0.033 0.000 1.042 94 G CA -0.016 45.102 45.100 0.030 0.000 0.791 94 G HN 0.323 nan 8.290 nan 0.000 0.502 95 R N 0.326 120.850 120.500 0.040 0.000 2.795 95 R HA 0.231 4.571 4.340 0.001 0.000 0.320 95 R C 0.307 176.626 176.300 0.031 0.000 1.223 95 R CA -0.318 55.811 56.100 0.048 0.000 1.305 95 R CB 0.428 30.790 30.300 0.103 0.000 1.318 95 R HN 0.255 nan 8.270 nan 0.000 0.636 96 T N 1.733 116.292 114.554 0.008 0.000 2.939 96 T HA -0.022 4.328 4.350 0.001 0.000 0.312 96 T C -0.175 174.506 174.700 -0.031 0.000 1.064 96 T CA 0.558 62.662 62.100 0.007 0.000 1.136 96 T CB 0.486 69.349 68.868 -0.009 0.000 1.035 96 T HN 0.087 nan 8.240 nan 0.000 0.538 97 L N 4.245 125.503 121.223 0.059 0.000 2.385 97 L HA 0.515 4.855 4.340 0.001 0.000 0.273 97 L C -1.564 175.495 176.870 0.315 0.000 0.990 97 L CA -0.786 54.119 54.840 0.110 0.000 0.821 97 L CB 1.189 43.326 42.059 0.131 0.000 1.279 97 L HN 0.472 nan 8.230 nan 0.000 0.412 98 Y N 3.509 123.870 120.300 0.101 0.000 2.342 98 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 98 Y C 1.167 177.097 175.900 0.050 0.000 1.067 98 Y CA -1.100 57.039 58.100 0.065 0.000 1.128 98 Y CB 1.842 40.320 38.460 0.030 0.000 1.200 98 Y HN 0.735 nan 8.280 nan 0.000 0.464 99 G N 1.776 110.643 108.800 0.112 0.000 2.141 99 G HA2 -0.217 3.743 3.960 0.001 0.000 0.164 99 G HA3 -0.217 3.743 3.960 0.001 0.000 0.164 99 G C -0.237 174.359 174.900 -0.507 0.000 1.009 99 G CA -0.219 44.776 45.100 -0.175 0.000 0.677 99 G HN 0.562 nan 8.290 nan 0.000 0.508 100 F N 0.023 119.976 119.950 0.004 0.000 3.031 100 F HA 0.476 5.004 4.527 0.001 0.000 0.365 100 F C 1.305 177.072 175.800 -0.055 0.000 1.128 100 F CA 0.721 58.706 58.000 -0.025 0.000 1.068 100 F CB 1.204 40.187 39.000 -0.029 0.000 1.280 100 F HN 1.071 nan 8.300 nan 0.000 0.529 101 G N 0.000 108.844 108.800 0.073 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 101 G CA 0.000 45.105 45.100 0.009 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925