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 2ogf_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRVEETEVF KKYFKNLTDR ERAVFEGGIT LGALFHQFVG TPVSKYNKES DATA SEQUENCE LERAIEEAXK NQPCVYDIKV KIRNVGEKYV SLDGKXLDVD LKIKINKTVA DATA SEQUENCE HLKLEYIPEI DYPLXYVKKF E 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.587 174.600 -0.022 0.000 1.055 0 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 1 L N 3.141 124.349 121.223 -0.025 0.000 2.592 1 L HA 0.303 4.590 4.340 -0.088 0.000 0.227 1 L C 1.138 177.986 176.870 -0.037 0.000 1.127 1 L CA -0.020 54.807 54.840 -0.023 0.000 0.884 1 L CB -0.090 41.960 42.059 -0.016 0.000 1.065 1 L HN 0.517 nan 8.230 nan 0.000 0.457 2 R N 0.073 120.539 120.500 -0.057 0.000 2.585 2 R HA -0.056 4.231 4.340 -0.088 0.000 0.275 2 R C 1.323 177.546 176.300 -0.127 0.000 1.018 2 R CA -0.164 55.880 56.100 -0.093 0.000 1.072 2 R CB 1.045 31.276 30.300 -0.116 0.000 0.953 2 R HN -0.073 nan 8.270 nan 0.000 0.419 3 V N 3.689 123.517 119.914 -0.144 0.000 2.490 3 V HA -0.218 3.849 4.120 -0.088 0.000 0.250 3 V C 2.156 178.007 176.094 -0.405 0.000 1.061 3 V CA 2.309 64.523 62.300 -0.143 0.000 1.064 3 V CB -0.459 31.349 31.823 -0.025 0.000 0.670 3 V HN 0.866 nan 8.190 nan 0.000 0.461 4 E N -0.977 118.764 120.200 -0.765 0.000 2.338 4 E HA -0.217 4.080 4.350 -0.088 0.000 0.197 4 E C 1.588 177.906 176.600 -0.470 0.000 1.007 4 E CA 1.026 56.621 56.400 -1.341 0.000 0.849 4 E CB -0.334 28.684 29.700 -1.136 0.000 0.774 4 E HN 0.599 nan 8.360 nan 0.000 0.506 5 E N 1.592 121.651 120.200 -0.236 0.000 2.285 5 E HA -0.026 4.271 4.350 -0.088 0.000 0.194 5 E C 0.932 177.539 176.600 0.011 0.000 0.997 5 E CA 0.894 57.249 56.400 -0.075 0.000 0.845 5 E CB -0.306 29.360 29.700 -0.058 0.000 0.782 5 E HN 0.482 nan 8.360 nan 0.000 0.491 6 T N -0.342 114.234 114.554 0.037 0.000 2.900 6 T HA 0.077 4.374 4.350 -0.088 0.000 0.307 6 T C 1.084 175.894 174.700 0.183 0.000 1.065 6 T CA -0.407 61.759 62.100 0.111 0.000 1.105 6 T CB 1.351 70.299 68.868 0.133 0.000 0.979 6 T HN -0.209 nan 8.240 nan 0.000 0.544 7 E N 1.506 121.794 120.200 0.147 0.000 2.152 7 E HA -0.040 4.257 4.350 -0.088 0.000 0.192 7 E C 2.243 178.955 176.600 0.186 0.000 0.983 7 E CA 0.545 57.034 56.400 0.149 0.000 0.818 7 E CB -0.431 29.326 29.700 0.094 0.000 0.758 7 E HN 0.598 nan 8.360 nan 0.000 0.467 8 V N 1.062 121.098 119.914 0.203 0.000 2.295 8 V HA -0.230 3.837 4.120 -0.088 0.000 0.246 8 V C 2.121 178.449 176.094 0.391 0.000 1.049 8 V CA 1.672 64.118 62.300 0.244 0.000 1.024 8 V CB -0.606 31.347 31.823 0.216 0.000 0.648 8 V HN 0.168 nan 8.190 nan 0.000 0.447 9 F N 1.045 121.146 119.950 0.252 0.000 2.069 9 F HA -0.252 4.222 4.527 -0.088 0.000 0.298 9 F C 2.471 178.546 175.800 0.457 0.000 1.113 9 F CA 2.131 60.329 58.000 0.331 0.000 1.214 9 F CB -0.152 38.986 39.000 0.230 0.000 0.978 9 F HN -0.012 nan 8.300 nan 0.000 0.474 10 K N 0.217 120.989 120.400 0.619 0.000 2.097 10 K HA -0.197 4.070 4.320 -0.088 0.000 0.206 10 K C 2.039 178.830 176.600 0.320 0.000 1.049 10 K CA 1.464 58.051 56.287 0.500 0.000 0.933 10 K CB -0.186 32.505 32.500 0.319 0.000 0.717 10 K HN 0.232 nan 8.250 nan 0.000 0.442 11 K N -0.131 120.376 120.400 0.178 0.000 2.160 11 K HA -0.185 4.082 4.320 -0.088 0.000 0.206 11 K C 1.562 178.049 176.600 -0.190 0.000 1.047 11 K CA 1.503 57.770 56.287 -0.033 0.000 0.930 11 K CB -0.127 32.285 32.500 -0.146 0.000 0.720 11 K HN 0.263 nan 8.250 nan 0.000 0.450 12 Y N -1.164 119.002 120.300 -0.225 0.000 2.529 12 Y HA -0.032 4.465 4.550 -0.088 0.000 0.290 12 Y C 0.665 176.002 175.900 -0.939 0.000 1.177 12 Y CA 0.392 58.135 58.100 -0.596 0.000 1.305 12 Y CB 0.236 38.209 38.460 -0.810 0.000 1.047 12 Y HN -0.031 nan 8.280 nan 0.000 0.522 13 F N -1.638 118.321 119.950 0.015 0.000 2.764 13 F HA 0.250 4.724 4.527 -0.087 0.000 0.310 13 F C 1.334 177.133 175.800 -0.001 0.000 1.124 13 F CA -0.590 57.410 58.000 -0.001 0.000 1.252 13 F CB 0.336 39.365 39.000 0.048 0.000 1.010 13 F HN -0.233 nan 8.300 nan 0.000 0.518 14 K N 0.641 121.075 120.400 0.056 0.000 2.288 14 K HA -0.027 4.240 4.320 -0.088 0.000 0.201 14 K C 1.236 177.843 176.600 0.012 0.000 1.048 14 K CA 0.709 57.018 56.287 0.036 0.000 0.956 14 K CB -0.299 32.196 32.500 -0.009 0.000 0.746 14 K HN 0.365 nan 8.250 nan 0.000 0.461 15 N N 0.808 119.498 118.700 -0.017 0.000 2.449 15 N HA -0.037 4.650 4.740 -0.088 0.000 0.191 15 N C 0.179 175.688 175.510 -0.002 0.000 1.161 15 N CA 0.178 53.213 53.050 -0.026 0.000 0.863 15 N CB -0.083 38.367 38.487 -0.061 0.000 0.980 15 N HN 0.085 nan 8.380 nan 0.000 0.458 16 L N 0.625 121.873 121.223 0.041 0.000 2.362 16 L HA 0.388 4.675 4.340 -0.088 0.000 0.271 16 L C 0.392 177.300 176.870 0.063 0.000 1.002 16 L CA -1.056 53.818 54.840 0.056 0.000 0.818 16 L CB 2.008 44.127 42.059 0.100 0.000 1.298 16 L HN 0.005 nan 8.230 nan 0.000 0.420 17 T N -3.089 111.491 114.554 0.043 0.000 2.802 17 T HA 0.043 4.341 4.350 -0.088 0.000 0.305 17 T C 0.660 175.392 174.700 0.053 0.000 1.053 17 T CA -0.533 61.586 62.100 0.031 0.000 1.058 17 T CB 0.946 69.813 68.868 -0.000 0.000 0.988 17 T HN 0.508 nan 8.240 nan 0.000 0.539 18 D N 0.379 120.804 120.400 0.040 0.000 2.178 18 D HA -0.051 4.536 4.640 -0.088 0.000 0.201 18 D C 2.304 178.654 176.300 0.082 0.000 0.980 18 D CA 1.167 55.202 54.000 0.057 0.000 0.842 18 D CB -0.143 40.681 40.800 0.040 0.000 0.948 18 D HN 0.570 nan 8.370 nan 0.000 0.472 19 R N 0.429 120.948 120.500 0.031 0.000 2.075 19 R HA -0.055 4.232 4.340 -0.088 0.000 0.232 19 R C 2.214 178.624 176.300 0.184 0.000 1.126 19 R CA 1.002 57.134 56.100 0.054 0.000 0.963 19 R CB -0.075 30.041 30.300 -0.305 0.000 0.858 19 R HN 0.284 nan 8.270 nan 0.000 0.435 20 E N 0.127 120.396 120.200 0.115 0.000 2.051 20 E HA -0.187 4.110 4.350 -0.088 0.000 0.192 20 E C 2.121 178.845 176.600 0.206 0.000 0.991 20 E CA 1.082 57.571 56.400 0.148 0.000 0.799 20 E CB -0.004 29.748 29.700 0.087 0.000 0.748 20 E HN 0.243 nan 8.360 nan 0.000 0.449 21 R N 0.347 120.956 120.500 0.181 0.000 2.083 21 R HA -0.152 4.135 4.340 -0.088 0.000 0.237 21 R C 2.409 178.837 176.300 0.214 0.000 1.137 21 R CA 1.243 57.466 56.100 0.205 0.000 0.951 21 R CB -0.388 29.985 30.300 0.121 0.000 0.851 21 R HN 0.132 nan 8.270 nan 0.000 0.434 22 A N 0.909 123.842 122.820 0.189 0.000 1.902 22 A HA -0.144 4.123 4.320 -0.088 0.000 0.217 22 A C 2.372 180.042 177.584 0.144 0.000 1.181 22 A CA 1.896 54.028 52.037 0.157 0.000 0.623 22 A CB -0.680 18.441 19.000 0.202 0.000 0.818 22 A HN 0.286 nan 8.150 nan 0.000 0.443 23 V N -3.532 116.509 119.914 0.211 0.000 2.591 23 V HA -0.090 3.977 4.120 -0.088 0.000 0.249 23 V C 2.223 178.423 176.094 0.176 0.000 1.053 23 V CA 1.753 64.150 62.300 0.161 0.000 1.068 23 V CB -1.184 30.764 31.823 0.208 0.000 0.689 23 V HN 0.396 nan 8.190 nan 0.000 0.462 24 F N 2.308 122.311 119.950 0.088 0.000 2.069 24 F HA -0.079 4.397 4.527 -0.085 0.000 0.298 24 F C 2.450 178.288 175.800 0.064 0.000 1.113 24 F CA 2.352 60.403 58.000 0.084 0.000 1.214 24 F CB -0.385 38.683 39.000 0.114 0.000 0.978 24 F HN 0.122 nan 8.300 nan 0.000 0.474 25 E N 0.404 120.567 120.200 -0.061 0.000 2.110 25 E HA -0.134 4.163 4.350 -0.088 0.000 0.193 25 E C 2.517 179.034 176.600 -0.139 0.000 0.988 25 E CA 1.127 57.419 56.400 -0.179 0.000 0.804 25 E CB -1.167 28.508 29.700 -0.042 0.000 0.745 25 E HN 0.567 nan 8.360 nan 0.000 0.458 26 G N 0.852 109.612 108.800 -0.066 0.000 2.418 26 G HA2 -0.211 3.696 3.960 -0.088 0.000 0.217 26 G HA3 -0.211 3.696 3.960 -0.088 0.000 0.217 26 G C 1.694 176.557 174.900 -0.062 0.000 1.158 26 G CA 0.991 46.057 45.100 -0.057 0.000 0.771 26 G HN 0.407 nan 8.290 nan 0.000 0.545 27 G N 1.197 109.959 108.800 -0.063 0.000 2.459 27 G HA2 -0.199 3.708 3.960 -0.088 0.000 0.217 27 G HA3 -0.199 3.708 3.960 -0.088 0.000 0.217 27 G C 1.780 176.625 174.900 -0.092 0.000 1.183 27 G CA 0.885 45.954 45.100 -0.051 0.000 0.776 27 G HN 0.429 nan 8.290 nan 0.000 0.552 28 I N 0.708 121.156 120.570 -0.205 0.000 2.118 28 I HA -0.231 3.886 4.170 -0.088 0.000 0.241 28 I C 3.005 179.074 176.117 -0.081 0.000 1.070 28 I CA 1.750 62.934 61.300 -0.193 0.000 1.327 28 I CB -0.567 37.243 38.000 -0.316 0.000 1.034 28 I HN 0.126 nan 8.210 nan 0.000 0.405 29 T N 1.118 115.631 114.554 -0.068 0.000 2.777 29 T HA -0.069 4.228 4.350 -0.088 0.000 0.266 29 T C 1.940 176.659 174.700 0.032 0.000 1.040 29 T CA 1.130 63.222 62.100 -0.013 0.000 1.141 29 T CB -0.232 68.623 68.868 -0.021 0.000 0.868 29 T HN 0.226 nan 8.240 nan 0.000 0.444 30 L N 0.549 121.786 121.223 0.023 0.000 2.056 30 L HA 0.013 4.300 4.340 -0.088 0.000 0.207 30 L C 3.010 179.952 176.870 0.121 0.000 1.078 30 L CA 1.360 56.238 54.840 0.064 0.000 0.749 30 L CB -0.989 41.090 42.059 0.033 0.000 0.901 30 L HN 0.344 nan 8.230 nan 0.000 0.433 31 G N -0.375 108.475 108.800 0.082 0.000 2.418 31 G HA2 -0.221 3.686 3.960 -0.088 0.000 0.217 31 G HA3 -0.221 3.686 3.960 -0.088 0.000 0.217 31 G C 1.793 176.827 174.900 0.224 0.000 1.158 31 G CA 0.802 45.982 45.100 0.134 0.000 0.771 31 G HN 0.451 nan 8.290 nan 0.000 0.545 32 A N 0.672 123.566 122.820 0.123 0.000 1.883 32 A HA 0.011 4.278 4.320 -0.088 0.000 0.217 32 A C 2.396 180.083 177.584 0.171 0.000 1.186 32 A CA 1.579 53.684 52.037 0.113 0.000 0.624 32 A CB -0.588 18.444 19.000 0.053 0.000 0.822 32 A HN 0.435 nan 8.150 nan 0.000 0.444 33 L N -1.872 119.474 121.223 0.205 0.000 1.989 33 L HA -0.184 4.103 4.340 -0.088 0.000 0.211 33 L C 2.412 179.477 176.870 0.326 0.000 1.071 33 L CA 2.347 57.364 54.840 0.295 0.000 0.749 33 L CB -0.376 41.814 42.059 0.219 0.000 0.890 33 L HN 0.474 nan 8.230 nan 0.000 0.431 34 F N 0.087 120.103 119.950 0.110 0.000 2.043 34 F HA -0.335 4.143 4.527 -0.082 0.000 0.297 34 F C 2.597 178.341 175.800 -0.093 0.000 1.121 34 F CA 2.186 60.185 58.000 -0.001 0.000 1.199 34 F CB -0.333 38.640 39.000 -0.045 0.000 0.968 34 F HN 0.206 nan 8.300 nan 0.000 0.478 35 H N -1.157 118.119 119.070 0.343 0.000 2.462 35 H HA -0.109 4.395 4.556 -0.086 0.000 0.292 35 H C 2.029 177.349 175.328 -0.013 0.000 1.049 35 H CA 1.299 57.457 56.048 0.183 0.000 1.334 35 H CB -0.223 29.636 29.762 0.161 0.000 1.404 35 H HN 0.353 nan 8.280 nan 0.000 0.544 36 Q N 0.589 120.376 119.800 -0.022 0.000 2.079 36 Q HA -0.087 4.200 4.340 -0.088 0.000 0.200 36 Q C 1.409 177.086 176.000 -0.539 0.000 0.974 36 Q CA 1.543 57.127 55.803 -0.366 0.000 0.840 36 Q CB -0.126 28.227 28.738 -0.641 0.000 0.898 36 Q HN 0.343 nan 8.270 nan 0.000 0.430 37 F N -0.652 119.272 119.950 -0.043 0.000 2.653 37 F HA 0.205 4.700 4.527 -0.055 0.000 0.288 37 F C 0.693 176.408 175.800 -0.141 0.000 1.121 37 F CA -0.113 57.837 58.000 -0.083 0.000 1.384 37 F CB 0.244 39.196 39.000 -0.079 0.000 1.115 37 F HN -0.104 nan 8.300 nan 0.000 0.599 38 V N 0.158 120.010 119.914 -0.105 0.000 2.814 38 V HA 0.438 4.505 4.120 -0.088 0.000 0.307 38 V C 1.046 177.083 176.094 -0.095 0.000 1.089 38 V CA 0.420 62.595 62.300 -0.208 0.000 1.212 38 V CB 0.235 31.777 31.823 -0.469 0.000 0.912 38 V HN 0.659 nan 8.190 nan 0.000 0.497 39 G N 2.730 111.492 108.800 -0.064 0.000 2.234 39 G HA2 -0.222 3.685 3.960 -0.088 0.000 0.235 39 G HA3 -0.222 3.685 3.960 -0.088 0.000 0.235 39 G C 0.337 175.252 174.900 0.025 0.000 0.997 39 G CA 0.056 45.148 45.100 -0.013 0.000 0.623 39 G HN 1.281 nan 8.290 nan 0.000 0.514 40 T N 4.103 118.679 114.554 0.036 0.000 2.888 40 T HA 0.451 4.748 4.350 -0.088 0.000 0.301 40 T C -2.172 172.567 174.700 0.064 0.000 1.001 40 T CA -0.135 62.001 62.100 0.060 0.000 1.147 40 T CB 1.375 70.308 68.868 0.108 0.000 0.931 40 T HN 0.139 nan 8.240 nan 0.000 0.541 41 P HA 0.251 nan 4.420 nan 0.000 0.267 41 P C -0.907 176.436 177.300 0.071 0.000 1.205 41 P CA -0.162 62.982 63.100 0.074 0.000 0.765 41 P CB 0.529 32.082 31.700 -0.244 0.000 0.828 42 V N 3.384 123.397 119.914 0.166 0.000 2.668 42 V HA 0.662 4.729 4.120 -0.088 0.000 0.304 42 V C -0.622 175.558 176.094 0.144 0.000 1.071 42 V CA -0.140 62.220 62.300 0.101 0.000 0.894 42 V CB 2.009 33.854 31.823 0.036 0.000 1.008 42 V HN 0.743 nan 8.190 nan 0.000 0.425 43 S N 5.001 120.777 115.700 0.127 0.000 2.720 43 S HA 0.549 4.966 4.470 -0.088 0.000 0.287 43 S C 0.546 175.201 174.600 0.093 0.000 1.168 43 S CA -0.711 57.569 58.200 0.133 0.000 0.832 43 S CB 1.938 65.254 63.200 0.193 0.000 1.166 43 S HN 0.666 nan 8.310 nan 0.000 0.493 44 K N -0.459 119.992 120.400 0.085 0.000 2.152 44 K HA -0.148 4.119 4.320 -0.088 0.000 0.206 44 K C 1.744 178.387 176.600 0.071 0.000 1.048 44 K CA 1.775 58.096 56.287 0.057 0.000 0.933 44 K CB -0.549 31.982 32.500 0.053 0.000 0.721 44 K HN 0.637 nan 8.250 nan 0.000 0.447 45 Y N 3.176 123.475 120.300 -0.003 0.000 2.128 45 Y HA -0.257 4.263 4.550 -0.051 0.000 0.284 45 Y C 1.640 177.528 175.900 -0.020 0.000 1.154 45 Y CA 2.077 60.171 58.100 -0.011 0.000 1.149 45 Y CB -0.223 38.232 38.460 -0.009 0.000 0.976 45 Y HN 0.177 nan 8.280 nan 0.000 0.505 46 N N 0.060 118.638 118.700 -0.205 0.000 2.203 46 N HA -0.028 4.659 4.740 -0.088 0.000 0.207 46 N C 1.424 176.837 175.510 -0.162 0.000 1.130 46 N CA 0.210 53.077 53.050 -0.305 0.000 0.861 46 N CB -0.198 38.193 38.487 -0.160 0.000 1.005 46 N HN 0.423 nan 8.380 nan 0.000 0.507 47 K N 1.512 121.850 120.400 -0.103 0.000 2.020 47 K HA -0.178 4.089 4.320 -0.088 0.000 0.212 47 K C 1.420 177.956 176.600 -0.107 0.000 1.050 47 K CA 1.782 58.020 56.287 -0.082 0.000 0.929 47 K CB 0.060 32.528 32.500 -0.053 0.000 0.714 47 K HN 0.219 nan 8.250 nan 0.000 0.443 48 E N 0.082 120.213 120.200 -0.116 0.000 2.051 48 E HA -0.167 4.130 4.350 -0.088 0.000 0.192 48 E C 2.148 178.672 176.600 -0.126 0.000 0.991 48 E CA 1.573 57.906 56.400 -0.111 0.000 0.799 48 E CB -0.078 29.561 29.700 -0.101 0.000 0.748 48 E HN 0.491 nan 8.360 nan 0.000 0.449 49 S N 1.232 116.842 115.700 -0.151 0.000 2.368 49 S HA -0.164 4.253 4.470 -0.088 0.000 0.225 49 S C 2.096 176.612 174.600 -0.139 0.000 1.030 49 S CA 0.752 58.867 58.200 -0.142 0.000 0.999 49 S CB -0.365 62.738 63.200 -0.162 0.000 0.844 49 S HN 0.131 nan 8.310 nan 0.000 0.459 50 L N 2.071 123.206 121.223 -0.146 0.000 2.017 50 L HA -0.013 4.274 4.340 -0.088 0.000 0.208 50 L C 2.472 179.208 176.870 -0.225 0.000 1.073 50 L CA 1.950 56.686 54.840 -0.172 0.000 0.745 50 L CB -1.098 40.876 42.059 -0.142 0.000 0.894 50 L HN 0.365 nan 8.230 nan 0.000 0.432 51 E N -0.869 119.224 120.200 -0.178 0.000 2.085 51 E HA -0.280 4.017 4.350 -0.088 0.000 0.194 51 E C 2.332 178.830 176.600 -0.171 0.000 0.994 51 E CA 1.380 57.675 56.400 -0.174 0.000 0.801 51 E CB -0.224 29.401 29.700 -0.123 0.000 0.743 51 E HN 0.417 nan 8.360 nan 0.000 0.453 52 R N 0.630 121.045 120.500 -0.141 0.000 2.081 52 R HA -0.127 4.160 4.340 -0.088 0.000 0.235 52 R C 2.248 178.470 176.300 -0.130 0.000 1.131 52 R CA 1.341 57.369 56.100 -0.119 0.000 0.960 52 R CB -0.203 30.038 30.300 -0.098 0.000 0.856 52 R HN 0.147 nan 8.270 nan 0.000 0.436 53 A N 1.059 123.789 122.820 -0.151 0.000 1.902 53 A HA -0.120 4.147 4.320 -0.088 0.000 0.217 53 A C 2.151 179.613 177.584 -0.202 0.000 1.181 53 A CA 1.395 53.350 52.037 -0.137 0.000 0.623 53 A CB -0.463 18.469 19.000 -0.112 0.000 0.818 53 A HN 0.373 nan 8.150 nan 0.000 0.443 54 I N -0.597 119.737 120.570 -0.393 0.000 2.179 54 I HA -0.261 3.856 4.170 -0.088 0.000 0.242 54 I C 2.511 178.501 176.117 -0.210 0.000 1.088 54 I CA 1.627 62.608 61.300 -0.531 0.000 1.357 54 I CB -0.499 37.052 38.000 -0.747 0.000 1.051 54 I HN 0.407 nan 8.210 nan 0.000 0.409 55 E N 0.764 120.864 120.200 -0.167 0.000 2.038 55 E HA -0.256 4.041 4.350 -0.088 0.000 0.195 55 E C 2.151 178.709 176.600 -0.070 0.000 1.000 55 E CA 1.513 57.853 56.400 -0.101 0.000 0.803 55 E CB -0.072 29.570 29.700 -0.096 0.000 0.750 55 E HN 0.494 nan 8.360 nan 0.000 0.448 56 E N 0.599 120.757 120.200 -0.069 0.000 2.106 56 E HA -0.053 4.244 4.350 -0.088 0.000 0.192 56 E C 0.932 177.522 176.600 -0.017 0.000 0.984 56 E CA 0.317 56.689 56.400 -0.046 0.000 0.806 56 E CB -0.018 29.654 29.700 -0.046 0.000 0.750 56 E HN 0.154 nan 8.360 nan 0.000 0.458 60 N N 0.846 119.534 118.700 -0.021 0.000 2.137 60 N HA -0.131 4.556 4.740 -0.088 0.000 0.190 60 N C 0.073 175.568 175.510 -0.026 0.000 1.017 60 N CA 1.092 54.129 53.050 -0.021 0.000 0.859 60 N CB 0.020 38.504 38.487 -0.005 0.000 1.002 60 N HN 0.331 nan 8.380 nan 0.000 0.428 61 Q N 0.725 120.515 119.800 -0.017 0.000 2.454 61 Q HA 0.143 4.430 4.340 -0.088 0.000 0.247 61 Q C -2.345 173.631 176.000 -0.040 0.000 1.028 61 Q CA -1.632 54.160 55.803 -0.018 0.000 0.910 61 Q CB 0.192 28.926 28.738 -0.006 0.000 1.276 61 Q HN 0.047 nan 8.270 nan 0.000 0.489 62 P HA -0.148 nan 4.420 nan 0.000 0.260 62 P C -0.514 176.746 177.300 -0.067 0.000 1.172 62 P CA 0.532 63.574 63.100 -0.097 0.000 0.760 62 P CB 0.217 31.885 31.700 -0.053 0.000 0.773 63 C N 1.010 120.264 119.300 -0.076 0.000 4.497 63 C HA -0.124 4.283 4.460 -0.088 0.000 0.268 63 C C 0.809 175.800 174.990 0.001 0.000 1.343 63 C CA -0.266 58.732 59.018 -0.035 0.000 1.742 63 C CB -2.780 24.941 27.740 -0.032 0.000 1.450 63 C HN 0.420 nan 8.230 nan 0.000 0.733 64 V N 0.990 120.898 119.914 -0.009 0.000 2.427 64 V HA 0.154 4.221 4.120 -0.088 0.000 0.268 64 V C 0.954 177.065 176.094 0.028 0.000 1.046 64 V CA 0.707 63.008 62.300 0.002 0.000 0.970 64 V CB 0.842 32.652 31.823 -0.022 0.000 1.001 64 V HN 0.412 nan 8.190 nan 0.000 0.476 65 Y N 3.513 123.766 120.300 -0.078 0.000 2.301 65 Y HA 0.214 4.712 4.550 -0.087 0.000 0.295 65 Y C 0.893 176.751 175.900 -0.071 0.000 1.126 65 Y CA 1.046 59.102 58.100 -0.075 0.000 1.154 65 Y CB 0.649 39.056 38.460 -0.088 0.000 1.075 65 Y HN 0.692 nan 8.280 nan 0.000 0.534 66 D N -0.743 119.633 120.400 -0.041 0.000 2.622 66 D HA 0.382 4.969 4.640 -0.088 0.000 0.255 66 D C -1.870 174.399 176.300 -0.050 0.000 1.246 66 D CA -0.385 53.553 54.000 -0.104 0.000 0.795 66 D CB 1.827 42.579 40.800 -0.080 0.000 1.369 66 D HN 0.125 nan 8.370 nan 0.000 0.425 67 I N 0.579 121.114 120.570 -0.058 0.000 2.787 67 I HA 0.418 4.535 4.170 -0.088 0.000 0.294 67 I C -2.034 174.054 176.117 -0.049 0.000 1.365 67 I CA -0.583 60.689 61.300 -0.047 0.000 1.029 67 I CB 1.766 39.738 38.000 -0.047 0.000 1.313 67 I HN 0.326 nan 8.210 nan 0.000 0.431 68 K N 6.381 126.757 120.400 -0.042 0.000 2.482 68 K HA 0.718 4.985 4.320 -0.088 0.000 0.251 68 K C -2.212 174.360 176.600 -0.047 0.000 0.936 68 K CA -0.569 55.692 56.287 -0.043 0.000 0.791 68 K CB 2.242 34.725 32.500 -0.029 0.000 1.213 68 K HN 0.406 nan 8.250 nan 0.000 0.428 69 V N 4.742 124.618 119.914 -0.062 0.000 2.444 69 V HA 0.445 4.513 4.120 -0.088 0.000 0.294 69 V C -0.745 175.308 176.094 -0.068 0.000 1.022 69 V CA -0.854 61.403 62.300 -0.072 0.000 0.850 69 V CB 1.620 33.376 31.823 -0.112 0.000 0.992 69 V HN 0.683 nan 8.190 nan 0.000 0.426 70 K N 5.212 125.581 120.400 -0.052 0.000 2.324 70 K HA 0.656 4.923 4.320 -0.088 0.000 0.253 70 K C -1.093 175.479 176.600 -0.047 0.000 0.932 70 K CA -0.558 55.702 56.287 -0.046 0.000 0.799 70 K CB 3.009 35.493 32.500 -0.026 0.000 1.154 70 K HN 0.511 nan 8.250 nan 0.000 0.425 71 I N 3.849 124.387 120.570 -0.054 0.000 2.339 71 I HA 0.289 4.406 4.170 -0.088 0.000 0.290 71 I C 0.346 176.439 176.117 -0.041 0.000 0.994 71 I CA -0.813 60.454 61.300 -0.055 0.000 1.191 71 I CB 0.982 38.941 38.000 -0.068 0.000 1.343 71 I HN 0.175 nan 8.210 nan 0.000 0.458 72 R N 4.743 125.221 120.500 -0.037 0.000 2.573 72 R HA 0.367 4.654 4.340 -0.088 0.000 0.272 72 R C 0.209 176.485 176.300 -0.040 0.000 1.009 72 R CA -0.772 55.310 56.100 -0.030 0.000 1.059 72 R CB 0.507 30.797 30.300 -0.018 0.000 1.112 72 R HN 0.611 nan 8.270 nan 0.000 0.517 73 N N -0.884 117.797 118.700 -0.032 0.000 2.735 73 N HA -0.153 4.534 4.740 -0.088 0.000 0.248 73 N C -0.735 174.756 175.510 -0.032 0.000 1.083 73 N CA 0.566 53.594 53.050 -0.036 0.000 0.703 73 N CB -1.433 37.021 38.487 -0.054 0.000 1.005 73 N HN 0.263 nan 8.380 nan 0.000 0.550 74 V N -0.051 119.849 119.914 -0.023 0.000 2.530 74 V HA 0.576 4.643 4.120 -0.088 0.000 0.282 74 V C 1.515 177.608 176.094 -0.002 0.000 1.048 74 V CA 0.159 62.453 62.300 -0.011 0.000 0.997 74 V CB 1.400 33.218 31.823 -0.008 0.000 0.987 74 V HN 0.372 nan 8.190 nan 0.000 0.477 75 G N 2.379 111.182 108.800 0.004 0.000 2.552 75 G HA2 0.414 4.321 3.960 -0.088 0.000 0.324 75 G HA3 0.414 4.321 3.960 -0.088 0.000 0.324 75 G C 0.517 175.435 174.900 0.028 0.000 1.217 75 G CA -0.257 44.847 45.100 0.007 0.000 0.989 75 G HN 0.729 nan 8.290 nan 0.000 0.490 76 E N -0.275 119.940 120.200 0.025 0.000 2.085 76 E HA -0.093 4.204 4.350 -0.088 0.000 0.194 76 E C 0.401 177.032 176.600 0.051 0.000 0.994 76 E CA 0.845 57.269 56.400 0.039 0.000 0.801 76 E CB -0.051 29.663 29.700 0.024 0.000 0.743 76 E HN 0.398 nan 8.360 nan 0.000 0.453 77 K N 1.101 121.517 120.400 0.027 0.000 2.322 77 K HA 0.042 4.309 4.320 -0.088 0.000 0.283 77 K C -0.362 176.262 176.600 0.039 0.000 1.042 77 K CA -0.335 55.964 56.287 0.020 0.000 0.958 77 K CB 0.460 32.936 32.500 -0.040 0.000 0.984 77 K HN 0.121 nan 8.250 nan 0.000 0.473 78 Y N 1.456 121.755 120.300 -0.001 0.000 2.397 78 Y HA 0.353 4.846 4.550 -0.094 0.000 0.335 78 Y C -0.118 175.777 175.900 -0.008 0.000 1.213 78 Y CA -1.087 57.015 58.100 0.003 0.000 1.391 78 Y CB 0.608 39.076 38.460 0.012 0.000 1.293 78 Y HN 0.311 nan 8.280 nan 0.000 0.557 79 V N 0.224 120.135 119.914 -0.005 0.000 3.074 79 V HA 0.617 4.684 4.120 -0.088 0.000 0.314 79 V C -0.378 175.781 176.094 0.108 0.000 1.117 79 V CA -1.178 61.057 62.300 -0.108 0.000 1.014 79 V CB 1.474 33.246 31.823 -0.085 0.000 1.057 79 V HN 0.921 nan 8.190 nan 0.000 0.438 80 S N 2.818 118.548 115.700 0.050 0.000 2.510 80 S HA 0.382 4.799 4.470 -0.088 0.000 0.279 80 S C -0.123 174.482 174.600 0.008 0.000 1.284 80 S CA -0.185 58.058 58.200 0.071 0.000 1.059 80 S CB 0.465 63.685 63.200 0.034 0.000 0.901 80 S HN 0.939 nan 8.310 nan 0.000 0.491 81 L N 4.083 125.308 121.223 0.003 0.000 2.601 81 L HA 0.054 4.342 4.340 -0.088 0.000 0.277 81 L C 0.214 177.016 176.870 -0.114 0.000 1.219 81 L CA 0.860 55.668 54.840 -0.054 0.000 0.915 81 L CB 0.095 42.123 42.059 -0.051 0.000 1.160 81 L HN 0.565 nan 8.230 nan 0.000 0.494 82 D N 3.016 123.332 120.400 -0.140 0.000 2.185 82 D HA 0.279 4.866 4.640 -0.088 0.000 0.247 82 D C 0.950 177.093 176.300 -0.262 0.000 1.027 82 D CA 0.201 54.093 54.000 -0.180 0.000 0.861 82 D CB 2.116 42.840 40.800 -0.128 0.000 1.202 82 D HN 0.695 nan 8.370 nan 0.000 0.453 83 G N 3.323 111.884 108.800 -0.398 0.000 2.475 83 G HA2 -0.226 3.682 3.960 -0.088 0.000 0.220 83 G HA3 -0.226 3.682 3.960 -0.088 0.000 0.220 83 G C 0.896 175.760 174.900 -0.061 0.000 1.125 83 G CA 0.825 45.645 45.100 -0.468 0.000 0.755 83 G HN 0.444 nan 8.290 nan 0.000 0.565 87 D N 2.555 122.964 120.400 0.015 0.000 2.402 87 D HA 0.565 5.152 4.640 -0.088 0.000 0.252 87 D C -1.600 174.701 176.300 0.002 0.000 1.294 87 D CA -0.068 53.947 54.000 0.025 0.000 0.948 87 D CB 2.157 42.973 40.800 0.026 0.000 1.202 87 D HN 0.141 nan 8.370 nan 0.000 0.561 88 V N 3.820 123.734 119.914 0.001 0.000 2.588 88 V HA 0.432 4.500 4.120 -0.088 0.000 0.304 88 V C -0.238 175.834 176.094 -0.036 0.000 1.042 88 V CA -0.862 61.427 62.300 -0.017 0.000 0.877 88 V CB 2.148 33.968 31.823 -0.006 0.000 0.996 88 V HN 0.409 nan 8.190 nan 0.000 0.425 89 D N 3.889 124.269 120.400 -0.034 0.000 2.278 89 D HA 0.585 5.172 4.640 -0.088 0.000 0.245 89 D C -1.092 175.184 176.300 -0.040 0.000 1.052 89 D CA -0.327 53.650 54.000 -0.038 0.000 0.834 89 D CB 3.021 43.815 40.800 -0.010 0.000 1.194 89 D HN 0.303 nan 8.370 nan 0.000 0.481 90 L N 1.843 123.032 121.223 -0.058 0.000 2.408 90 L HA 0.397 4.684 4.340 -0.088 0.000 0.268 90 L C -1.173 175.631 176.870 -0.110 0.000 0.986 90 L CA -0.491 54.309 54.840 -0.066 0.000 0.820 90 L CB 1.748 43.769 42.059 -0.063 0.000 1.303 90 L HN 0.132 nan 8.230 nan 0.000 0.411 91 K N 6.248 126.583 120.400 -0.108 0.000 2.323 91 K HA 0.611 4.878 4.320 -0.088 0.000 0.259 91 K C -1.266 175.295 176.600 -0.066 0.000 0.947 91 K CA -0.763 55.412 56.287 -0.186 0.000 0.819 91 K CB 1.967 34.379 32.500 -0.148 0.000 1.109 91 K HN 0.409 nan 8.250 nan 0.000 0.429 92 I N 2.808 123.316 120.570 -0.104 0.000 2.441 92 I HA 0.316 4.433 4.170 -0.088 0.000 0.295 92 I C -0.268 175.813 176.117 -0.060 0.000 0.994 92 I CA -0.736 60.540 61.300 -0.040 0.000 1.144 92 I CB 1.597 39.576 38.000 -0.035 0.000 1.314 92 I HN 0.535 nan 8.210 nan 0.000 0.445 93 K N 6.574 126.959 120.400 -0.025 0.000 2.323 93 K HA 0.615 4.882 4.320 -0.088 0.000 0.259 93 K C -1.414 175.177 176.600 -0.015 0.000 0.947 93 K CA -0.484 55.761 56.287 -0.070 0.000 0.819 93 K CB 1.405 33.814 32.500 -0.152 0.000 1.109 93 K HN 0.402 nan 8.250 nan 0.000 0.429 94 I N 5.321 125.889 120.570 -0.002 0.000 2.448 94 I HA 0.188 4.305 4.170 -0.088 0.000 0.281 94 I C 0.177 176.303 176.117 0.015 0.000 1.027 94 I CA -0.466 60.845 61.300 0.018 0.000 1.111 94 I CB 0.657 38.684 38.000 0.045 0.000 1.236 94 I HN 0.898 nan 8.210 nan 0.000 0.452 95 N N 4.794 123.501 118.700 0.012 0.000 1.347 95 N HA -0.273 4.414 4.740 -0.088 0.000 0.141 95 N C 0.968 176.474 175.510 -0.006 0.000 0.677 95 N CA 1.433 54.489 53.050 0.010 0.000 1.016 95 N CB -0.467 38.032 38.487 0.020 0.000 1.268 95 N HN 0.505 nan 8.380 nan 0.000 0.487 96 K N 1.467 121.866 120.400 -0.002 0.000 2.374 96 K HA 0.190 4.457 4.320 -0.088 0.000 0.196 96 K C -0.082 176.513 176.600 -0.008 0.000 1.023 96 K CA 0.343 56.623 56.287 -0.011 0.000 1.103 96 K CB 0.127 32.625 32.500 -0.003 0.000 0.848 96 K HN 0.447 nan 8.250 nan 0.000 0.528 97 T N 1.502 116.062 114.554 0.011 0.000 2.771 97 T HA 0.278 4.575 4.350 -0.088 0.000 0.291 97 T C -0.154 174.566 174.700 0.034 0.000 0.954 97 T CA -0.310 61.821 62.100 0.053 0.000 1.045 97 T CB 1.934 70.855 68.868 0.088 0.000 0.917 97 T HN -0.279 nan 8.240 nan 0.000 0.484 98 V N 3.051 122.995 119.914 0.050 0.000 2.378 98 V HA 0.650 4.717 4.120 -0.088 0.000 0.288 98 V C 0.242 176.369 176.094 0.055 0.000 1.016 98 V CA -1.025 61.255 62.300 -0.033 0.000 0.840 98 V CB 1.208 32.946 31.823 -0.142 0.000 0.994 98 V HN 1.071 nan 8.190 nan 0.000 0.431 99 A N 4.648 127.443 122.820 -0.041 0.000 2.290 99 A HA 0.645 4.912 4.320 -0.088 0.000 0.310 99 A C -0.207 177.238 177.584 -0.231 0.000 1.202 99 A CA -0.447 51.468 52.037 -0.204 0.000 0.837 99 A CB 0.245 19.094 19.000 -0.252 0.000 1.139 99 A HN 0.902 nan 8.150 nan 0.000 0.509 100 H N 2.594 121.513 119.070 -0.253 0.000 2.504 100 H HA 0.489 4.991 4.556 -0.089 0.000 0.322 100 H C -1.118 174.077 175.328 -0.222 0.000 1.055 100 H CA -0.257 55.686 56.048 -0.175 0.000 1.231 100 H CB 1.193 30.879 29.762 -0.126 0.000 1.417 100 H HN 0.465 nan 8.280 nan 0.000 0.472 101 L N 2.716 123.869 121.223 -0.116 0.000 2.319 101 L HA 0.463 4.750 4.340 -0.088 0.000 0.267 101 L C -0.150 176.577 176.870 -0.237 0.000 1.011 101 L CA -0.832 53.893 54.840 -0.192 0.000 0.818 101 L CB 1.554 43.524 42.059 -0.148 0.000 1.316 101 L HN 0.380 nan 8.230 nan 0.000 0.432 102 K N 1.331 121.483 120.400 -0.413 0.000 2.482 102 K HA 0.721 4.988 4.320 -0.088 0.000 0.251 102 K C -1.921 174.495 176.600 -0.306 0.000 0.936 102 K CA -0.438 55.585 56.287 -0.441 0.000 0.791 102 K CB 1.674 33.687 32.500 -0.812 0.000 1.213 102 K HN 0.425 nan 8.250 nan 0.000 0.428 103 L N 4.236 125.395 121.223 -0.108 0.000 2.325 103 L HA 0.627 4.914 4.340 -0.088 0.000 0.281 103 L C -1.418 175.494 176.870 0.069 0.000 1.004 103 L CA 0.290 55.140 54.840 0.017 0.000 0.823 103 L CB 0.919 43.017 42.059 0.065 0.000 1.236 103 L HN 0.846 nan 8.230 nan 0.000 0.415 104 E N 3.460 123.748 120.200 0.145 0.000 2.407 104 E HA 0.232 4.529 4.350 -0.088 0.000 0.279 104 E C -1.777 174.953 176.600 0.216 0.000 1.012 104 E CA -0.934 55.570 56.400 0.174 0.000 0.800 104 E CB 0.908 30.709 29.700 0.168 0.000 1.276 104 E HN 0.415 nan 8.360 nan 0.000 0.452 105 Y N 2.899 123.251 120.300 0.087 0.000 2.436 105 Y HA 0.304 4.802 4.550 -0.087 0.000 0.336 105 Y C -0.651 175.303 175.900 0.090 0.000 1.049 105 Y CA -0.646 57.501 58.100 0.078 0.000 1.294 105 Y CB 0.627 39.117 38.460 0.051 0.000 1.179 105 Y HN 0.414 nan 8.280 nan 0.000 0.520 106 I N 10.323 130.575 120.570 -0.530 0.000 2.330 106 I HA 0.207 4.324 4.170 -0.088 0.000 0.286 106 I C -1.906 173.787 176.117 -0.707 0.000 1.025 106 I CA -2.644 58.398 61.300 -0.429 0.000 1.197 106 I CB 1.052 38.952 38.000 -0.166 0.000 1.358 106 I HN 0.541 nan 8.210 nan 0.000 0.467 107 P HA -0.145 nan 4.420 nan 0.000 0.215 107 P C 1.137 178.340 177.300 -0.162 0.000 1.153 107 P CA 1.378 64.273 63.100 -0.341 0.000 0.853 107 P CB 0.482 32.154 31.700 -0.045 0.000 0.788 108 E N -0.565 119.559 120.200 -0.125 0.000 2.204 108 E HA -0.123 4.174 4.350 -0.088 0.000 0.195 108 E C 1.633 178.198 176.600 -0.058 0.000 0.990 108 E CA 0.961 57.320 56.400 -0.068 0.000 0.821 108 E CB -0.740 28.924 29.700 -0.062 0.000 0.750 108 E HN 0.462 nan 8.360 nan 0.000 0.477 109 I N -3.170 117.352 120.570 -0.080 0.000 4.081 109 I HA 0.302 4.419 4.170 -0.088 0.000 0.333 109 I C -0.130 176.006 176.117 0.030 0.000 1.413 109 I CA -0.271 61.008 61.300 -0.034 0.000 1.110 109 I CB 0.343 38.311 38.000 -0.054 0.000 1.082 109 I HN -0.206 nan 8.210 nan 0.000 0.402 110 D N 2.026 122.413 120.400 -0.020 0.000 2.692 110 D HA -0.314 4.273 4.640 -0.088 0.000 0.233 110 D C -0.995 175.471 176.300 0.278 0.000 1.172 110 D CA 1.151 55.226 54.000 0.125 0.000 0.636 110 D CB -1.065 39.854 40.800 0.199 0.000 1.028 110 D HN 0.659 nan 8.370 nan 0.000 0.419 111 Y N -0.601 119.670 120.300 -0.049 0.000 2.421 111 Y HA 0.483 4.982 4.550 -0.084 0.000 0.339 111 Y C -2.363 173.608 175.900 0.120 0.000 0.996 111 Y CA -2.309 55.832 58.100 0.069 0.000 1.046 111 Y CB 2.015 40.480 38.460 0.009 0.000 1.226 111 Y HN -0.106 nan 8.280 nan 0.000 0.445 112 P HA 0.143 nan 4.420 nan 0.000 0.273 112 P C -0.681 176.553 177.300 -0.110 0.000 1.428 112 P CA 0.079 63.176 63.100 -0.005 0.000 0.995 112 P CB 0.617 32.393 31.700 0.127 0.000 1.286 116 V N 3.476 123.467 119.914 0.128 0.000 2.350 116 V HA 0.300 4.367 4.120 -0.088 0.000 0.276 116 V C 0.643 176.770 176.094 0.054 0.000 1.028 116 V CA -0.716 61.558 62.300 -0.043 0.000 0.860 116 V CB 1.175 32.936 31.823 -0.104 0.000 0.990 116 V HN 0.854 nan 8.190 nan 0.000 0.453 117 K N 3.613 123.973 120.400 -0.067 0.000 2.007 117 K HA 0.004 4.271 4.320 -0.088 0.000 0.206 117 K C 0.488 177.086 176.600 -0.004 0.000 1.047 117 K CA 1.200 57.503 56.287 0.026 0.000 0.937 117 K CB 0.135 32.613 32.500 -0.037 0.000 0.718 117 K HN 0.822 nan 8.250 nan 0.000 0.438 118 K N -1.327 119.012 120.400 -0.101 0.000 2.685 118 K HA 0.277 4.544 4.320 -0.088 0.000 0.290 118 K C -1.456 175.032 176.600 -0.186 0.000 1.018 118 K CA -0.757 55.481 56.287 -0.081 0.000 0.860 118 K CB 0.619 33.080 32.500 -0.066 0.000 1.498 118 K HN -0.233 nan 8.250 nan 0.000 0.390 119 F N 1.131 121.124 119.950 0.072 0.000 2.492 119 F HA 0.430 4.906 4.527 -0.085 0.000 0.327 119 F C 0.274 176.114 175.800 0.067 0.000 1.079 119 F CA -0.448 57.606 58.000 0.089 0.000 0.967 119 F CB 2.057 41.090 39.000 0.055 0.000 1.169 119 F HN 0.528 nan 8.300 nan 0.000 0.472 120 E N 0.000 120.363 120.200 0.272 0.000 2.725 120 E HA 0.000 4.297 4.350 -0.088 0.000 0.291 120 E CA 0.000 56.495 56.400 0.158 0.000 0.976 120 E CB 0.000 29.775 29.700 0.124 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440