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 2p22_1_B DATA FIRST_RESID 7 DATA SEQUENCE KLNQNQDISQ LFHDEVPLFD NSITSKDKEV IETLSEIYSI VITLDHVEKA DATA SEQUENCE YLKDSIDDTQ YTNTVDKLLK QFKVYLNSQN KEEXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSNAITRLE R 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.599 176.600 -0.001 0.000 0.988 7 K CA 0.000 56.287 56.287 0.000 0.000 0.838 7 K CB 0.000 32.502 32.500 0.003 0.000 1.064 8 L N 0.021 121.247 121.223 0.005 0.000 2.436 8 L HA 0.578 4.919 4.340 0.002 0.000 0.265 8 L C -0.228 176.645 176.870 0.004 0.000 1.168 8 L CA -0.595 54.249 54.840 0.008 0.000 0.815 8 L CB 0.611 42.680 42.059 0.016 0.000 1.109 8 L HN 0.619 nan 8.230 nan 0.000 0.462 9 N N 0.623 119.325 118.700 0.004 0.000 2.242 9 N HA 0.225 4.966 4.740 0.002 0.000 0.292 9 N C -0.877 174.637 175.510 0.008 0.000 1.125 9 N CA -0.514 52.538 53.050 0.003 0.000 0.783 9 N CB 2.081 40.566 38.487 -0.003 0.000 1.558 9 N HN 0.732 nan 8.380 nan 0.000 0.472 10 Q N 0.837 120.642 119.800 0.008 0.000 2.967 10 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 10 Q C 0.367 176.374 176.000 0.012 0.000 1.148 10 Q CA 0.509 56.318 55.803 0.010 0.000 1.177 10 Q CB 0.165 28.908 28.738 0.008 0.000 1.323 10 Q HN 0.821 nan 8.270 nan 0.000 0.676 11 N N -0.508 118.199 118.700 0.013 0.000 2.967 11 N HA -0.186 4.555 4.740 0.002 0.000 0.241 11 N C -0.665 174.855 175.510 0.018 0.000 0.983 11 N CA 1.124 54.182 53.050 0.014 0.000 0.918 11 N CB -0.441 38.054 38.487 0.012 0.000 1.109 11 N HN 0.676 nan 8.380 nan 0.000 0.567 12 Q N -1.013 118.799 119.800 0.021 0.000 2.401 12 Q HA -0.251 4.090 4.340 0.002 0.000 0.244 12 Q C -0.515 175.504 176.000 0.032 0.000 0.941 12 Q CA 1.540 57.359 55.803 0.026 0.000 1.179 12 Q CB -0.961 27.789 28.738 0.020 0.000 1.665 12 Q HN 0.404 nan 8.270 nan 0.000 0.547 13 D N -0.251 120.168 120.400 0.032 0.000 2.561 13 D HA 0.201 4.842 4.640 0.002 0.000 0.232 13 D C 0.994 177.325 176.300 0.051 0.000 1.198 13 D CA -0.127 53.897 54.000 0.038 0.000 0.826 13 D CB -0.101 40.718 40.800 0.032 0.000 0.992 13 D HN 0.355 nan 8.370 nan 0.000 0.490 14 I N -0.013 120.596 120.570 0.065 0.000 2.800 14 I HA -0.259 3.912 4.170 0.002 0.000 0.266 14 I C 2.152 178.362 176.117 0.154 0.000 1.249 14 I CA 0.709 62.066 61.300 0.096 0.000 1.458 14 I CB -0.288 37.789 38.000 0.128 0.000 1.093 14 I HN 0.113 nan 8.210 nan 0.000 0.466 15 S N 0.233 116.008 115.700 0.125 0.000 2.442 15 S HA -0.192 4.279 4.470 0.002 0.000 0.236 15 S C 1.892 176.565 174.600 0.122 0.000 1.007 15 S CA 0.662 58.946 58.200 0.139 0.000 0.965 15 S CB -0.218 63.021 63.200 0.064 0.000 0.773 15 S HN 0.452 nan 8.310 nan 0.000 0.504 16 Q N 1.330 121.182 119.800 0.086 0.000 2.079 16 Q HA 0.115 4.456 4.340 0.002 0.000 0.200 16 Q C 2.270 178.274 176.000 0.007 0.000 0.974 16 Q CA 1.067 56.926 55.803 0.094 0.000 0.840 16 Q CB -0.698 28.077 28.738 0.062 0.000 0.898 16 Q HN 0.580 nan 8.270 nan 0.000 0.430 17 L N -0.608 120.537 121.223 -0.130 0.000 2.261 17 L HA -0.135 4.206 4.340 0.002 0.000 0.216 17 L C 0.463 176.882 176.870 -0.752 0.000 1.114 17 L CA 0.877 55.450 54.840 -0.446 0.000 0.777 17 L CB -0.091 41.608 42.059 -0.601 0.000 0.910 17 L HN 0.060 nan 8.230 nan 0.000 0.440 18 F N -2.420 117.556 119.950 0.042 0.000 2.542 18 F HA 0.214 4.742 4.527 0.002 0.000 0.323 18 F C 1.354 177.173 175.800 0.032 0.000 1.411 18 F CA -0.398 57.619 58.000 0.029 0.000 1.124 18 F CB -0.145 38.856 39.000 0.002 0.000 1.331 18 F HN -0.035 nan 8.300 nan 0.000 0.560 19 H N 0.214 119.312 119.070 0.048 0.000 2.355 19 H HA 0.090 4.647 4.556 0.002 0.000 0.303 19 H C -0.068 175.285 175.328 0.042 0.000 1.061 19 H CA 1.309 57.381 56.048 0.039 0.000 1.368 19 H CB 0.616 30.378 29.762 0.001 0.000 1.412 19 H HN 0.219 nan 8.280 nan 0.000 0.523 20 D N 0.785 121.316 120.400 0.220 0.000 2.374 20 D HA 0.163 4.804 4.640 0.002 0.000 0.239 20 D C 0.086 176.445 176.300 0.098 0.000 0.991 20 D CA -0.566 53.523 54.000 0.149 0.000 0.960 20 D CB 1.918 42.797 40.800 0.132 0.000 1.284 20 D HN 0.238 nan 8.370 nan 0.000 0.512 21 E N -0.092 120.149 120.200 0.068 0.000 2.425 21 E HA 0.258 4.609 4.350 0.002 0.000 0.258 21 E C -0.515 176.114 176.600 0.048 0.000 1.151 21 E CA -0.145 56.285 56.400 0.050 0.000 0.958 21 E CB 1.000 30.717 29.700 0.028 0.000 0.968 21 E HN 0.063 nan 8.360 nan 0.000 0.451 22 V N 2.866 122.802 119.914 0.037 0.000 2.577 22 V HA 0.253 4.374 4.120 0.002 0.000 0.303 22 V C -1.689 174.406 176.094 0.002 0.000 1.042 22 V CA -1.334 60.983 62.300 0.028 0.000 0.872 22 V CB 1.529 33.377 31.823 0.042 0.000 0.998 22 V HN 0.707 nan 8.190 nan 0.000 0.423 23 P HA 0.261 nan 4.420 nan 0.000 0.277 23 P C 0.666 177.922 177.300 -0.073 0.000 1.276 23 P CA -0.456 62.629 63.100 -0.026 0.000 0.788 23 P CB 1.310 33.013 31.700 0.004 0.000 1.114 24 L N -0.641 120.484 121.223 -0.163 0.000 2.023 24 L HA 0.153 4.494 4.340 0.002 0.000 0.205 24 L C 0.784 177.422 176.870 -0.385 0.000 1.073 24 L CA 1.547 56.161 54.840 -0.378 0.000 0.745 24 L CB -0.506 41.188 42.059 -0.610 0.000 0.900 24 L HN 0.309 nan 8.230 nan 0.000 0.435 25 F N -0.775 119.173 119.950 -0.004 0.000 2.561 25 F HA 0.383 4.911 4.527 0.001 0.000 0.321 25 F C -0.588 175.211 175.800 -0.001 0.000 1.065 25 F CA -0.889 57.108 58.000 -0.004 0.000 0.934 25 F CB 1.633 40.630 39.000 -0.006 0.000 1.215 25 F HN 0.081 nan 8.300 nan 0.000 0.471 26 D N -0.190 120.339 120.400 0.215 0.000 3.285 26 D HA 0.170 4.811 4.640 0.002 0.000 0.273 26 D C -0.218 176.122 176.300 0.067 0.000 1.295 26 D CA -0.533 53.533 54.000 0.110 0.000 0.762 26 D CB -0.214 40.632 40.800 0.077 0.000 1.379 26 D HN 0.393 nan 8.370 nan 0.000 0.612 27 N N -0.176 118.553 118.700 0.048 0.000 2.877 27 N HA -0.321 4.420 4.740 0.002 0.000 0.232 27 N C 1.228 176.744 175.510 0.009 0.000 0.895 27 N CA 1.728 54.787 53.050 0.015 0.000 1.077 27 N CB -1.351 37.144 38.487 0.013 0.000 1.054 27 N HN 0.488 nan 8.380 nan 0.000 0.619 28 S N -0.732 114.983 115.700 0.026 0.000 2.453 28 S HA 0.069 4.540 4.470 0.002 0.000 0.231 28 S C 0.534 175.140 174.600 0.010 0.000 1.005 28 S CA 0.133 58.346 58.200 0.020 0.000 0.949 28 S CB 0.131 63.351 63.200 0.034 0.000 0.774 28 S HN 0.267 nan 8.310 nan 0.000 0.510 29 I N 3.191 123.764 120.570 0.006 0.000 2.304 29 I HA 0.258 4.429 4.170 0.002 0.000 0.291 29 I C 0.924 176.982 176.117 -0.098 0.000 1.018 29 I CA -0.183 61.092 61.300 -0.042 0.000 1.260 29 I CB 1.135 39.105 38.000 -0.049 0.000 1.390 29 I HN 0.211 nan 8.210 nan 0.000 0.475 30 T N 1.318 115.821 114.554 -0.085 0.000 2.754 30 T HA 0.139 4.490 4.350 0.002 0.000 0.286 30 T C 1.417 176.040 174.700 -0.128 0.000 0.997 30 T CA 0.086 62.135 62.100 -0.086 0.000 0.982 30 T CB 0.916 69.751 68.868 -0.055 0.000 1.027 30 T HN 0.490 nan 8.240 nan 0.000 0.529 31 S N -0.236 115.403 115.700 -0.102 0.000 2.359 31 S HA -0.167 4.304 4.470 0.002 0.000 0.224 31 S C 1.982 176.522 174.600 -0.100 0.000 1.035 31 S CA 1.753 59.889 58.200 -0.108 0.000 1.018 31 S CB -0.719 62.440 63.200 -0.069 0.000 0.876 31 S HN 0.791 nan 8.310 nan 0.000 0.448 32 K N 0.116 120.474 120.400 -0.070 0.000 2.148 32 K HA -0.123 4.198 4.320 0.002 0.000 0.204 32 K C 1.444 178.008 176.600 -0.061 0.000 1.050 32 K CA 1.672 57.928 56.287 -0.051 0.000 0.942 32 K CB -0.304 32.177 32.500 -0.031 0.000 0.724 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 D N 0.985 121.337 120.400 -0.079 0.000 2.123 33 D HA -0.156 4.485 4.640 0.002 0.000 0.196 33 D C 1.732 177.966 176.300 -0.110 0.000 0.992 33 D CA 1.308 55.262 54.000 -0.076 0.000 0.833 33 D CB -0.002 40.750 40.800 -0.080 0.000 0.954 33 D HN 0.254 nan 8.370 nan 0.000 0.455 34 K N 0.541 120.813 120.400 -0.214 0.000 2.026 34 K HA -0.113 4.207 4.320 0.002 0.000 0.208 34 K C 2.115 178.649 176.600 -0.111 0.000 1.048 34 K CA 0.904 57.023 56.287 -0.281 0.000 0.929 34 K CB -0.121 32.097 32.500 -0.470 0.000 0.713 34 K HN 0.203 nan 8.250 nan 0.000 0.439 35 E N 0.513 120.662 120.200 -0.085 0.000 2.147 35 E HA -0.209 4.142 4.350 0.002 0.000 0.199 35 E C 1.986 178.579 176.600 -0.011 0.000 1.005 35 E CA 1.407 57.787 56.400 -0.034 0.000 0.810 35 E CB -0.036 29.651 29.700 -0.022 0.000 0.736 35 E HN 0.070 nan 8.360 nan 0.000 0.460 36 V N 0.984 120.890 119.914 -0.012 0.000 2.323 36 V HA -0.229 3.892 4.120 0.002 0.000 0.244 36 V C 2.198 178.298 176.094 0.009 0.000 1.041 36 V CA 1.369 63.673 62.300 0.006 0.000 1.025 36 V CB -0.325 31.503 31.823 0.007 0.000 0.656 36 V HN 0.263 nan 8.190 nan 0.000 0.451 37 I N -0.082 120.498 120.570 0.017 0.000 2.163 37 I HA -0.231 3.939 4.170 0.002 0.000 0.243 37 I C 2.698 178.832 176.117 0.028 0.000 1.085 37 I CA 1.446 62.775 61.300 0.049 0.000 1.347 37 I CB -0.399 37.684 38.000 0.139 0.000 1.044 37 I HN 0.343 nan 8.210 nan 0.000 0.408 38 E N 0.415 120.627 120.200 0.020 0.000 2.031 38 E HA -0.179 4.172 4.350 0.002 0.000 0.193 38 E C 2.236 178.783 176.600 -0.090 0.000 0.994 38 E CA 1.851 58.241 56.400 -0.015 0.000 0.800 38 E CB -0.812 28.884 29.700 -0.007 0.000 0.752 38 E HN 0.435 nan 8.360 nan 0.000 0.447 39 T N 2.372 116.882 114.554 -0.074 0.000 2.699 39 T HA -0.145 4.206 4.350 0.002 0.000 0.268 39 T C 2.116 176.749 174.700 -0.111 0.000 1.036 39 T CA 1.155 63.189 62.100 -0.109 0.000 1.147 39 T CB -0.299 68.579 68.868 0.017 0.000 0.862 39 T HN 0.091 nan 8.240 nan 0.000 0.446 40 L N 1.399 122.597 121.223 -0.042 0.000 2.201 40 L HA -0.057 4.284 4.340 0.002 0.000 0.212 40 L C 2.848 179.695 176.870 -0.039 0.000 1.105 40 L CA 1.254 56.083 54.840 -0.018 0.000 0.775 40 L CB -0.676 41.383 42.059 0.000 0.000 0.913 40 L HN 0.372 nan 8.230 nan 0.000 0.440 41 S N -0.908 114.751 115.700 -0.069 0.000 2.428 41 S HA -0.150 4.321 4.470 0.002 0.000 0.230 41 S C 1.817 176.378 174.600 -0.066 0.000 1.014 41 S CA 0.852 59.017 58.200 -0.058 0.000 0.957 41 S CB -0.026 63.138 63.200 -0.060 0.000 0.784 41 S HN 0.312 nan 8.310 nan 0.000 0.499 42 E N 1.460 121.530 120.200 -0.217 0.000 2.076 42 E HA 0.206 4.557 4.350 0.002 0.000 0.190 42 E C 1.841 178.262 176.600 -0.299 0.000 0.979 42 E CA 0.950 57.128 56.400 -0.370 0.000 0.807 42 E CB -0.414 28.720 29.700 -0.943 0.000 0.761 42 E HN 0.608 nan 8.360 nan 0.000 0.454 43 I N 0.100 120.513 120.570 -0.262 0.000 2.264 43 I HA -0.287 3.884 4.170 0.002 0.000 0.248 43 I C 2.000 177.951 176.117 -0.276 0.000 1.111 43 I CA 1.149 62.272 61.300 -0.296 0.000 1.382 43 I CB -0.235 37.715 38.000 -0.083 0.000 1.060 43 I HN 0.231 nan 8.210 nan 0.000 0.418 44 Y N 1.639 121.808 120.300 -0.219 0.000 2.242 44 Y HA -0.273 4.278 4.550 0.002 0.000 0.291 44 Y C 2.811 178.617 175.900 -0.157 0.000 1.137 44 Y CA 1.664 59.669 58.100 -0.157 0.000 1.181 44 Y CB -0.208 38.191 38.460 -0.102 0.000 0.989 44 Y HN 0.227 nan 8.280 nan 0.000 0.527 45 S N -0.353 115.292 115.700 -0.093 0.000 2.428 45 S HA -0.137 4.334 4.470 0.002 0.000 0.230 45 S C 1.884 176.358 174.600 -0.210 0.000 1.014 45 S CA 1.352 59.463 58.200 -0.149 0.000 0.957 45 S CB -0.895 62.273 63.200 -0.055 0.000 0.784 45 S HN 0.541 nan 8.310 nan 0.000 0.499 46 I N 1.221 121.646 120.570 -0.242 0.000 2.500 46 I HA -0.045 4.126 4.170 0.002 0.000 0.252 46 I C 2.249 178.203 176.117 -0.271 0.000 1.142 46 I CA 0.569 61.724 61.300 -0.240 0.000 1.451 46 I CB -0.267 37.537 38.000 -0.327 0.000 1.093 46 I HN 0.212 nan 8.210 nan 0.000 0.430 47 V N 1.034 120.735 119.914 -0.356 0.000 2.379 47 V HA -0.218 3.903 4.120 0.002 0.000 0.245 47 V C 2.371 178.341 176.094 -0.207 0.000 1.044 47 V CA 1.334 63.478 62.300 -0.261 0.000 1.036 47 V CB -0.307 31.358 31.823 -0.264 0.000 0.664 47 V HN 0.278 nan 8.190 nan 0.000 0.453 48 I N 0.244 120.624 120.570 -0.315 0.000 2.202 48 I HA -0.171 3.999 4.170 0.002 0.000 0.242 48 I C 2.557 178.627 176.117 -0.077 0.000 1.091 48 I CA 1.784 62.950 61.300 -0.223 0.000 1.368 48 I CB -1.688 36.093 38.000 -0.365 0.000 1.058 48 I HN 0.314 nan 8.210 nan 0.000 0.410 49 T N 1.824 116.302 114.554 -0.127 0.000 2.684 49 T HA -0.130 4.221 4.350 0.002 0.000 0.267 49 T C 2.137 176.852 174.700 0.026 0.000 1.036 49 T CA 1.154 63.216 62.100 -0.063 0.000 1.148 49 T CB -0.368 68.456 68.868 -0.072 0.000 0.863 49 T HN 0.231 nan 8.240 nan 0.000 0.436 50 L N 0.505 121.731 121.223 0.004 0.000 2.191 50 L HA -0.113 4.228 4.340 0.002 0.000 0.212 50 L C 2.229 179.145 176.870 0.077 0.000 1.103 50 L CA 1.220 56.083 54.840 0.039 0.000 0.769 50 L CB -0.467 41.610 42.059 0.030 0.000 0.908 50 L HN 0.230 nan 8.230 nan 0.000 0.438 51 D N -1.414 119.037 120.400 0.084 0.000 2.183 51 D HA -0.143 4.498 4.640 0.002 0.000 0.203 51 D C 1.987 178.335 176.300 0.081 0.000 0.969 51 D CA 0.881 54.929 54.000 0.080 0.000 0.842 51 D CB 0.185 41.021 40.800 0.061 0.000 0.957 51 D HN 0.295 nan 8.370 nan 0.000 0.484 52 H N -1.061 118.013 119.070 0.008 0.000 2.403 52 H HA 0.068 4.624 4.556 0.001 0.000 0.298 52 H C 2.072 177.435 175.328 0.059 0.000 1.059 52 H CA 0.537 56.599 56.048 0.023 0.000 1.363 52 H CB -0.200 29.566 29.762 0.007 0.000 1.410 52 H HN -0.028 nan 8.280 nan 0.000 0.528 53 V N 0.662 120.690 119.914 0.189 0.000 2.343 53 V HA -0.204 3.917 4.120 0.002 0.000 0.247 53 V C 2.360 178.603 176.094 0.248 0.000 1.051 53 V CA 1.822 64.236 62.300 0.190 0.000 1.036 53 V CB -0.220 31.691 31.823 0.147 0.000 0.654 53 V HN 0.462 nan 8.190 nan 0.000 0.451 54 E N -0.154 120.184 120.200 0.230 0.000 2.204 54 E HA -0.190 4.161 4.350 0.002 0.000 0.194 54 E C 2.238 178.927 176.600 0.148 0.000 0.989 54 E CA 0.694 57.245 56.400 0.252 0.000 0.824 54 E CB -0.047 29.769 29.700 0.192 0.000 0.756 54 E HN 0.342 nan 8.360 nan 0.000 0.477 55 K N 0.095 120.543 120.400 0.081 0.000 2.296 55 K HA 0.037 4.358 4.320 0.002 0.000 0.200 55 K C 1.709 178.326 176.600 0.028 0.000 1.048 55 K CA 0.703 56.998 56.287 0.014 0.000 0.966 55 K CB 0.123 32.576 32.500 -0.077 0.000 0.754 55 K HN 0.037 nan 8.250 nan 0.000 0.466 56 A N -0.213 122.654 122.820 0.079 0.000 1.898 56 A HA -0.135 4.186 4.320 0.002 0.000 0.214 56 A C 2.075 179.699 177.584 0.066 0.000 1.183 56 A CA 0.781 52.862 52.037 0.074 0.000 0.622 56 A CB -0.660 18.408 19.000 0.112 0.000 0.824 56 A HN 0.357 nan 8.150 nan 0.000 0.444 57 Y N 0.795 121.064 120.300 -0.052 0.000 2.114 57 Y HA -0.096 4.455 4.550 0.001 0.000 0.284 57 Y C 1.680 177.476 175.900 -0.172 0.000 1.143 57 Y CA 1.789 59.778 58.100 -0.185 0.000 1.135 57 Y CB -0.309 37.842 38.460 -0.515 0.000 0.980 57 Y HN 0.177 nan 8.280 nan 0.000 0.499 58 L N 0.704 121.883 121.223 -0.073 0.000 2.700 58 L HA -0.083 4.258 4.340 0.002 0.000 0.240 58 L C 1.500 178.286 176.870 -0.139 0.000 1.162 58 L CA 0.809 55.562 54.840 -0.144 0.000 0.874 58 L CB -0.291 41.752 42.059 -0.026 0.000 1.001 58 L HN 0.093 nan 8.230 nan 0.000 0.447 59 K N -0.146 120.179 120.400 -0.126 0.000 2.506 59 K HA 0.032 4.353 4.320 0.002 0.000 0.204 59 K C 0.048 176.583 176.600 -0.109 0.000 1.045 59 K CA 0.039 56.270 56.287 -0.093 0.000 1.074 59 K CB 0.365 32.836 32.500 -0.048 0.000 0.842 59 K HN -0.044 nan 8.250 nan 0.000 0.514 60 D N -0.066 120.223 120.400 -0.185 0.000 2.882 60 D HA -0.165 4.476 4.640 0.002 0.000 0.229 60 D C 0.340 176.588 176.300 -0.085 0.000 1.167 60 D CA 0.948 54.841 54.000 -0.177 0.000 0.759 60 D CB -1.058 39.653 40.800 -0.148 0.000 1.088 60 D HN 0.037 nan 8.370 nan 0.000 0.425 61 S N -1.462 114.210 115.700 -0.046 0.000 2.527 61 S HA 0.192 4.663 4.470 0.002 0.000 0.222 61 S C 0.996 175.613 174.600 0.028 0.000 0.985 61 S CA 0.445 58.644 58.200 -0.002 0.000 0.921 61 S CB 0.063 63.273 63.200 0.017 0.000 0.772 61 S HN 0.583 nan 8.310 nan 0.000 0.529 62 I N -1.074 119.522 120.570 0.044 0.000 3.006 62 I HA 0.618 4.789 4.170 0.002 0.000 0.306 62 I C -1.730 174.460 176.117 0.123 0.000 1.250 62 I CA -1.431 59.930 61.300 0.101 0.000 0.996 62 I CB 2.022 40.121 38.000 0.166 0.000 1.261 62 I HN -0.123 nan 8.210 nan 0.000 0.442 63 D N 0.986 121.472 120.400 0.144 0.000 2.387 63 D HA 0.327 4.968 4.640 0.002 0.000 0.255 63 D C -0.083 176.384 176.300 0.277 0.000 1.081 63 D CA -0.543 53.552 54.000 0.159 0.000 0.994 63 D CB 1.006 41.865 40.800 0.097 0.000 1.127 63 D HN 0.600 nan 8.370 nan 0.000 0.513 64 D N -0.616 119.956 120.400 0.287 0.000 2.158 64 D HA -0.190 4.451 4.640 0.002 0.000 0.197 64 D C 1.557 177.979 176.300 0.203 0.000 0.995 64 D CA 1.705 55.880 54.000 0.292 0.000 0.846 64 D CB -0.251 40.675 40.800 0.211 0.000 0.941 64 D HN 0.377 nan 8.370 nan 0.000 0.456 65 T N 0.701 115.341 114.554 0.143 0.000 2.520 65 T HA -0.227 4.124 4.350 0.002 0.000 0.258 65 T C 1.894 176.654 174.700 0.099 0.000 1.125 65 T CA 1.421 63.578 62.100 0.095 0.000 1.206 65 T CB -0.538 68.372 68.868 0.071 0.000 0.864 65 T HN 0.223 nan 8.240 nan 0.000 0.400 66 Q N -0.398 119.469 119.800 0.112 0.000 2.118 66 Q HA -0.240 4.101 4.340 0.002 0.000 0.211 66 Q C 2.099 178.176 176.000 0.128 0.000 0.998 66 Q CA 2.198 58.065 55.803 0.107 0.000 0.872 66 Q CB -0.488 28.322 28.738 0.119 0.000 0.925 66 Q HN 0.573 nan 8.270 nan 0.000 0.414 67 Y N 1.421 121.734 120.300 0.022 0.000 2.014 67 Y HA -0.296 4.254 4.550 0.001 0.000 0.270 67 Y C 2.523 178.370 175.900 -0.089 0.000 1.145 67 Y CA 2.108 60.171 58.100 -0.061 0.000 1.106 67 Y CB -0.846 37.484 38.460 -0.218 0.000 0.968 67 Y HN 0.000 nan 8.280 nan 0.000 0.484 68 T N 1.532 116.009 114.554 -0.128 0.000 2.699 68 T HA -0.228 4.123 4.350 0.002 0.000 0.268 68 T C 1.635 176.240 174.700 -0.158 0.000 1.036 68 T CA 1.594 63.565 62.100 -0.215 0.000 1.147 68 T CB -0.390 68.440 68.868 -0.064 0.000 0.862 68 T HN 0.397 nan 8.240 nan 0.000 0.446 69 N N 0.825 119.482 118.700 -0.073 0.000 2.022 69 N HA -0.077 4.664 4.740 0.002 0.000 0.194 69 N C 2.219 177.689 175.510 -0.066 0.000 1.057 69 N CA 1.607 54.627 53.050 -0.050 0.000 0.849 69 N CB -1.149 37.331 38.487 -0.012 0.000 1.044 69 N HN 0.284 nan 8.380 nan 0.000 0.424 70 T N 1.901 116.424 114.554 -0.051 0.000 2.653 70 T HA -0.113 4.238 4.350 0.002 0.000 0.268 70 T C 2.150 176.799 174.700 -0.085 0.000 1.035 70 T CA 1.245 63.318 62.100 -0.045 0.000 1.154 70 T CB -0.425 68.438 68.868 -0.008 0.000 0.862 70 T HN -0.017 nan 8.240 nan 0.000 0.441 71 V N 1.296 121.101 119.914 -0.182 0.000 2.270 71 V HA -0.166 3.955 4.120 0.002 0.000 0.245 71 V C 2.373 178.384 176.094 -0.140 0.000 1.043 71 V CA 2.097 64.270 62.300 -0.213 0.000 1.014 71 V CB -0.665 30.882 31.823 -0.460 0.000 0.645 71 V HN 0.496 nan 8.190 nan 0.000 0.447 72 D N -0.020 120.291 120.400 -0.148 0.000 2.116 72 D HA -0.259 4.382 4.640 0.002 0.000 0.193 72 D C 2.176 178.443 176.300 -0.055 0.000 0.998 72 D CA 1.950 55.893 54.000 -0.094 0.000 0.836 72 D CB -0.133 40.616 40.800 -0.086 0.000 0.951 72 D HN 0.398 nan 8.370 nan 0.000 0.449 73 K N -0.226 120.146 120.400 -0.047 0.000 1.973 73 K HA -0.139 4.182 4.320 0.002 0.000 0.212 73 K C 2.389 178.985 176.600 -0.007 0.000 1.047 73 K CA 1.346 57.618 56.287 -0.026 0.000 0.937 73 K CB -0.363 32.124 32.500 -0.020 0.000 0.721 73 K HN 0.179 nan 8.250 nan 0.000 0.440 74 L N 1.096 122.321 121.223 0.002 0.000 2.021 74 L HA -0.255 4.086 4.340 0.002 0.000 0.215 74 L C 2.631 179.557 176.870 0.094 0.000 1.074 74 L CA 1.233 56.097 54.840 0.040 0.000 0.760 74 L CB -0.513 41.560 42.059 0.024 0.000 0.889 74 L HN 0.321 nan 8.230 nan 0.000 0.433 75 L N -0.519 120.741 121.223 0.061 0.000 2.187 75 L HA -0.251 4.090 4.340 0.002 0.000 0.213 75 L C 2.642 179.543 176.870 0.051 0.000 1.100 75 L CA 1.422 56.309 54.840 0.078 0.000 0.765 75 L CB -0.167 41.891 42.059 -0.003 0.000 0.904 75 L HN 0.242 nan 8.230 nan 0.000 0.437 76 K N -1.122 119.288 120.400 0.017 0.000 2.067 76 K HA -0.100 4.221 4.320 0.002 0.000 0.203 76 K C 2.049 178.632 176.600 -0.028 0.000 1.048 76 K CA 0.897 57.173 56.287 -0.018 0.000 0.954 76 K CB -0.024 32.455 32.500 -0.036 0.000 0.737 76 K HN 0.367 nan 8.250 nan 0.000 0.444 77 Q N 0.132 119.917 119.800 -0.025 0.000 2.135 77 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 77 Q C 1.868 177.820 176.000 -0.081 0.000 0.981 77 Q CA 1.463 57.184 55.803 -0.136 0.000 0.856 77 Q CB -0.165 28.542 28.738 -0.052 0.000 0.902 77 Q HN 0.346 nan 8.270 nan 0.000 0.425 78 F N 1.338 121.269 119.950 -0.032 0.000 2.134 78 F HA -0.221 4.307 4.527 0.001 0.000 0.299 78 F C 2.285 178.099 175.800 0.023 0.000 1.097 78 F CA 0.570 58.619 58.000 0.080 0.000 1.264 78 F CB 0.208 39.245 39.000 0.063 0.000 1.001 78 F HN -0.039 nan 8.300 nan 0.000 0.479 79 K N 0.693 121.124 120.400 0.053 0.000 2.097 79 K HA -0.134 4.187 4.320 0.002 0.000 0.206 79 K C 1.924 178.507 176.600 -0.029 0.000 1.049 79 K CA 1.169 57.415 56.287 -0.068 0.000 0.933 79 K CB -0.671 31.776 32.500 -0.088 0.000 0.717 79 K HN 0.212 nan 8.250 nan 0.000 0.442 80 V N 0.484 120.350 119.914 -0.080 0.000 2.237 80 V HA -0.278 3.843 4.120 0.002 0.000 0.245 80 V C 2.094 178.185 176.094 -0.004 0.000 1.046 80 V CA 1.810 64.038 62.300 -0.120 0.000 1.007 80 V CB -0.693 30.951 31.823 -0.298 0.000 0.638 80 V HN 0.295 nan 8.190 nan 0.000 0.445 81 Y N -0.872 119.499 120.300 0.118 0.000 2.298 81 Y HA -0.247 4.304 4.550 0.002 0.000 0.287 81 Y C 2.284 178.274 175.900 0.149 0.000 1.164 81 Y CA 0.986 59.166 58.100 0.134 0.000 1.229 81 Y CB -0.188 38.370 38.460 0.162 0.000 0.977 81 Y HN 0.240 nan 8.280 nan 0.000 0.538 82 L N 0.306 121.698 121.223 0.283 0.000 2.291 82 L HA -0.125 4.216 4.340 0.002 0.000 0.214 82 L C 1.258 178.184 176.870 0.093 0.000 1.120 82 L CA 1.616 56.555 54.840 0.164 0.000 0.799 82 L CB -0.501 41.558 42.059 -0.000 0.000 0.925 82 L HN 0.073 nan 8.230 nan 0.000 0.446 83 N N -1.685 117.063 118.700 0.080 0.000 2.387 83 N HA -0.010 4.731 4.740 0.002 0.000 0.176 83 N C 1.411 176.962 175.510 0.067 0.000 1.022 83 N CA 0.851 53.930 53.050 0.050 0.000 0.883 83 N CB 0.154 38.655 38.487 0.022 0.000 1.019 83 N HN 0.114 nan 8.380 nan 0.000 0.435 84 S N 0.168 115.931 115.700 0.105 0.000 2.723 84 S HA -0.062 4.409 4.470 0.002 0.000 0.231 84 S C 1.327 175.983 174.600 0.093 0.000 0.967 84 S CA 0.457 58.721 58.200 0.107 0.000 0.958 84 S CB -0.125 63.176 63.200 0.168 0.000 0.778 84 S HN 0.400 nan 8.310 nan 0.000 0.537 85 Q N 0.019 119.870 119.800 0.086 0.000 2.342 85 Q HA 0.152 4.493 4.340 0.002 0.000 0.261 85 Q C 1.230 177.259 176.000 0.050 0.000 0.841 85 Q CA -0.008 55.838 55.803 0.071 0.000 0.969 85 Q CB 0.242 29.034 28.738 0.090 0.000 1.136 85 Q HN 0.346 nan 8.270 nan 0.000 0.528 86 N N 0.770 119.496 118.700 0.044 0.000 2.182 86 N HA -0.052 4.689 4.740 0.002 0.000 0.186 86 N C 0.540 176.064 175.510 0.024 0.000 1.036 86 N CA 0.966 54.033 53.050 0.029 0.000 0.850 86 N CB 0.047 38.547 38.487 0.022 0.000 1.010 86 N HN -0.042 nan 8.380 nan 0.000 0.432 87 K N 1.540 121.955 120.400 0.024 0.000 2.790 87 K HA 0.127 4.448 4.320 0.002 0.000 0.229 87 K C 0.407 177.019 176.600 0.021 0.000 1.040 87 K CA 0.291 56.590 56.287 0.019 0.000 1.211 87 K CB 0.185 32.695 32.500 0.017 0.000 1.002 87 K HN 0.173 nan 8.250 nan 0.000 0.479 88 E N -0.923 119.290 120.200 0.023 0.000 2.633 88 E HA 0.158 4.509 4.350 0.002 0.000 0.214 88 E C -0.099 176.511 176.600 0.016 0.000 0.898 88 E CA 0.220 56.632 56.400 0.020 0.000 1.422 88 E CB 1.087 30.804 29.700 0.029 0.000 1.398 88 E HN 0.075 nan 8.360 nan 0.000 0.752 110 N N -0.197 118.514 118.700 0.019 0.000 2.509 110 N HA 0.669 5.410 4.740 0.002 0.000 0.280 110 N C 0.851 176.373 175.510 0.020 0.000 1.306 110 N CA -0.501 52.562 53.050 0.021 0.000 0.782 110 N CB 1.563 40.065 38.487 0.026 0.000 1.493 110 N HN 0.567 nan 8.380 nan 0.000 0.498 111 A N 1.081 123.914 122.820 0.022 0.000 1.859 111 A HA -0.229 4.092 4.320 0.002 0.000 0.218 111 A C 2.162 179.758 177.584 0.021 0.000 1.209 111 A CA 2.538 54.587 52.037 0.021 0.000 0.639 111 A CB -1.417 17.597 19.000 0.023 0.000 0.835 111 A HN 0.736 nan 8.150 nan 0.000 0.450 112 I N -2.314 118.268 120.570 0.020 0.000 2.069 112 I HA -0.245 3.926 4.170 0.002 0.000 0.237 112 I C 2.426 178.553 176.117 0.016 0.000 1.053 112 I CA 2.292 63.602 61.300 0.016 0.000 1.311 112 I CB -1.535 36.469 38.000 0.006 0.000 1.030 112 I HN 0.279 nan 8.210 nan 0.000 0.398 113 T N 0.270 114.833 114.554 0.015 0.000 2.778 113 T HA -0.245 4.106 4.350 0.002 0.000 0.269 113 T C 2.080 176.790 174.700 0.017 0.000 1.050 113 T CA 2.031 64.139 62.100 0.015 0.000 1.137 113 T CB -0.382 68.495 68.868 0.015 0.000 0.860 113 T HN 0.420 nan 8.240 nan 0.000 0.468 114 R N -0.253 120.258 120.500 0.018 0.000 2.052 114 R HA 0.103 4.444 4.340 0.002 0.000 0.226 114 R C 2.573 178.885 176.300 0.021 0.000 1.145 114 R CA 1.120 57.230 56.100 0.018 0.000 0.952 114 R CB -0.476 29.834 30.300 0.016 0.000 0.847 114 R HN 0.402 nan 8.270 nan 0.000 0.431 115 L N 1.134 122.371 121.223 0.025 0.000 2.129 115 L HA -0.180 4.161 4.340 0.002 0.000 0.212 115 L C 1.916 178.812 176.870 0.043 0.000 1.087 115 L CA 1.521 56.382 54.840 0.034 0.000 0.757 115 L CB -0.311 41.774 42.059 0.043 0.000 0.896 115 L HN 0.342 nan 8.230 nan 0.000 0.434 116 E N -0.377 119.844 120.200 0.035 0.000 2.482 116 E HA 0.006 4.357 4.350 0.002 0.000 0.196 116 E C 0.193 176.812 176.600 0.031 0.000 1.047 116 E CA -0.201 56.219 56.400 0.033 0.000 0.869 116 E CB 0.143 29.856 29.700 0.021 0.000 0.836 116 E HN 0.316 nan 8.360 nan 0.000 0.520 117 R N 0.000 120.516 120.500 0.027 0.000 2.786 117 R HA 0.000 4.341 4.340 0.002 0.000 0.208 117 R CA 0.000 56.113 56.100 0.022 0.000 0.921 117 R CB 0.000 30.313 30.300 0.022 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535