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 2x89_1_F DATA FIRST_RESID 6 DATA SEQUENCE MIQVYSRHPA ENGKSNFLNc YVSGFHPSDI EVDLLKNGER IEKVEHSDLS DATA SEQUENCE FSKDWSFYLL YYTEFTPTEK DEYAcRVNHV TLSQPKIVKW D 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.560 176.300 0.433 0.000 1.140 6 M CA 0.000 55.553 55.300 0.421 0.000 0.988 6 M CB 0.000 32.773 32.600 0.289 0.000 1.302 7 I N 2.148 122.920 120.570 0.336 0.000 2.389 7 I HA 0.402 4.699 4.170 0.211 0.000 0.288 7 I C -0.903 175.384 176.117 0.282 0.000 0.999 7 I CA -0.342 61.150 61.300 0.320 0.000 1.129 7 I CB 1.855 39.982 38.000 0.212 0.000 1.288 7 I HN 0.261 nan 8.210 nan 0.000 0.444 8 Q N 4.782 124.792 119.800 0.350 0.000 2.375 8 Q HA 0.707 5.174 4.340 0.211 0.000 0.271 8 Q C -1.438 174.737 176.000 0.292 0.000 1.074 8 Q CA -0.867 55.094 55.803 0.263 0.000 0.808 8 Q CB 3.663 32.498 28.738 0.162 0.000 1.327 8 Q HN 0.403 nan 8.270 nan 0.000 0.441 9 V N 3.173 123.224 119.914 0.228 0.000 2.487 9 V HA 0.635 4.882 4.120 0.211 0.000 0.298 9 V C -1.261 174.958 176.094 0.209 0.000 1.028 9 V CA -0.704 61.677 62.300 0.134 0.000 0.860 9 V CB 0.865 32.735 31.823 0.079 0.000 0.991 9 V HN 0.767 nan 8.190 nan 0.000 0.427 10 Y N 1.812 122.132 120.300 0.033 0.000 2.641 10 Y HA 0.758 5.430 4.550 0.203 0.000 0.333 10 Y C -0.368 175.555 175.900 0.040 0.000 1.174 10 Y CA -1.069 57.050 58.100 0.031 0.000 1.057 10 Y CB 1.093 39.557 38.460 0.007 0.000 1.322 10 Y HN 0.579 nan 8.280 nan 0.000 0.457 11 S N 1.796 117.649 115.700 0.255 0.000 2.617 11 S HA 0.405 5.002 4.470 0.211 0.000 0.283 11 S C 0.853 175.622 174.600 0.282 0.000 1.189 11 S CA -0.431 57.915 58.200 0.243 0.000 1.036 11 S CB 2.042 65.468 63.200 0.376 0.000 1.014 11 S HN 1.059 nan 8.310 nan 0.000 0.522 12 R N 0.685 121.306 120.500 0.202 0.000 2.091 12 R HA -0.067 4.400 4.340 0.211 0.000 0.238 12 R C 0.131 176.292 176.300 -0.232 0.000 1.136 12 R CA 1.337 57.444 56.100 0.012 0.000 0.959 12 R CB -0.124 30.159 30.300 -0.028 0.000 0.856 12 R HN 0.789 nan 8.270 nan 0.000 0.437 13 H N -0.914 118.265 119.070 0.182 0.000 2.797 13 H HA 0.362 5.046 4.556 0.214 0.000 0.372 13 H C -2.411 172.981 175.328 0.107 0.000 1.168 13 H CA -2.667 53.450 56.048 0.116 0.000 1.163 13 H CB 1.674 31.491 29.762 0.091 0.000 1.778 13 H HN 0.035 nan 8.280 nan 0.000 0.551 14 P HA 0.067 nan 4.420 nan 0.000 0.269 14 P C -0.647 176.719 177.300 0.110 0.000 1.209 14 P CA -0.245 62.934 63.100 0.131 0.000 0.776 14 P CB 0.421 32.176 31.700 0.092 0.000 0.876 15 A N 2.462 125.338 122.820 0.093 0.000 2.451 15 A HA 0.156 4.603 4.320 0.211 0.000 0.266 15 A C 0.234 177.824 177.584 0.011 0.000 1.119 15 A CA 0.118 52.181 52.037 0.042 0.000 0.786 15 A CB -0.533 18.512 19.000 0.075 0.000 1.061 15 A HN 0.554 nan 8.150 nan 0.000 0.503 16 E N 2.544 122.726 120.200 -0.030 0.000 2.176 16 E HA 0.190 4.667 4.350 0.211 0.000 0.267 16 E C -0.854 175.708 176.600 -0.062 0.000 0.893 16 E CA -0.887 55.494 56.400 -0.032 0.000 0.761 16 E CB 0.770 30.454 29.700 -0.027 0.000 1.133 16 E HN 0.739 nan 8.360 nan 0.000 0.409 17 N N 1.681 120.357 118.700 -0.041 0.000 2.447 17 N HA 0.080 4.947 4.740 0.211 0.000 0.263 17 N C 0.799 176.275 175.510 -0.056 0.000 1.226 17 N CA 1.347 54.370 53.050 -0.044 0.000 0.906 17 N CB 1.032 39.510 38.487 -0.014 0.000 1.060 17 N HN 0.871 nan 8.380 nan 0.000 0.468 18 G N 1.499 110.253 108.800 -0.077 0.000 2.176 18 G HA2 -0.295 3.792 3.960 0.211 0.000 0.253 18 G HA3 -0.295 3.792 3.960 0.211 0.000 0.253 18 G C -0.030 174.818 174.900 -0.087 0.000 0.979 18 G CA 0.017 45.075 45.100 -0.069 0.000 0.641 18 G HN 0.537 nan 8.290 nan 0.000 0.530 19 K N 1.170 121.502 120.400 -0.114 0.000 2.293 19 K HA 0.529 4.975 4.320 0.211 0.000 0.267 19 K C 0.377 176.871 176.600 -0.177 0.000 1.010 19 K CA -0.244 55.973 56.287 -0.116 0.000 0.875 19 K CB 1.612 34.061 32.500 -0.085 0.000 1.106 19 K HN 0.122 nan 8.250 nan 0.000 0.450 20 S N 2.851 118.460 115.700 -0.151 0.000 2.593 20 S HA -0.053 4.544 4.470 0.211 0.000 0.300 20 S C -0.096 174.420 174.600 -0.140 0.000 1.267 20 S CA 0.315 58.412 58.200 -0.173 0.000 1.065 20 S CB -0.064 63.070 63.200 -0.110 0.000 0.807 20 S HN 0.654 nan 8.310 nan 0.000 0.499 21 N N 1.988 120.574 118.700 -0.191 0.000 3.344 21 N HA 0.518 5.385 4.740 0.211 0.000 0.296 21 N C -1.986 173.591 175.510 0.111 0.000 1.571 21 N CA -0.525 52.547 53.050 0.036 0.000 0.844 21 N CB 0.821 39.229 38.487 -0.133 0.000 1.718 21 N HN 0.496 nan 8.380 nan 0.000 0.589 22 F N 0.586 120.766 119.950 0.383 0.000 2.565 22 F HA 0.527 5.181 4.527 0.212 0.000 0.313 22 F C -0.295 175.608 175.800 0.172 0.000 1.091 22 F CA -0.821 57.372 58.000 0.321 0.000 0.915 22 F CB 1.849 40.950 39.000 0.169 0.000 1.208 22 F HN 0.223 nan 8.300 nan 0.000 0.453 23 L N 4.347 125.509 121.223 -0.101 0.000 2.296 23 L HA 0.551 5.017 4.340 0.211 0.000 0.286 23 L C -1.116 175.618 176.870 -0.227 0.000 1.023 23 L CA -0.215 54.294 54.840 -0.552 0.000 0.812 23 L CB 0.789 42.130 42.059 -1.196 0.000 1.223 23 L HN 0.475 nan 8.230 nan 0.000 0.421 24 N N 3.973 122.473 118.700 -0.333 0.000 2.314 24 N HA 0.319 5.186 4.740 0.211 0.000 0.294 24 N C -1.572 173.774 175.510 -0.272 0.000 1.029 24 N CA -0.375 52.467 53.050 -0.347 0.000 0.845 24 N CB 2.018 39.981 38.487 -0.874 0.000 1.321 24 N HN 0.597 nan 8.380 nan 0.000 0.481 25 c N 4.323 122.926 118.600 0.004 0.000 2.251 25 c HA 0.396 5.093 4.570 0.211 0.000 0.323 25 c C -0.336 173.937 174.090 0.305 0.000 1.241 25 c CA -0.776 55.634 56.329 0.135 0.000 1.601 25 c CB -1.540 41.045 42.510 0.126 0.000 2.251 25 c HN 0.720 nan 8.230 nan 0.000 0.488 26 Y N 5.847 126.268 120.300 0.200 0.000 2.320 26 Y HA 0.682 5.389 4.550 0.262 0.000 0.334 26 Y C -0.817 175.260 175.900 0.294 0.000 1.055 26 Y CA -0.438 57.832 58.100 0.284 0.000 1.143 26 Y CB 0.972 39.674 38.460 0.405 0.000 1.193 26 Y HN 0.454 nan 8.280 nan 0.000 0.477 27 V N 6.250 126.261 119.914 0.161 0.000 2.525 27 V HA 0.392 4.639 4.120 0.211 0.000 0.299 27 V C -0.746 175.411 176.094 0.105 0.000 1.034 27 V CA -0.597 61.846 62.300 0.238 0.000 0.863 27 V CB 1.462 33.450 31.823 0.276 0.000 0.999 27 V HN 0.865 nan 8.190 nan 0.000 0.423 28 S N 2.623 118.447 115.700 0.207 0.000 2.568 28 S HA 0.854 5.450 4.470 0.211 0.000 0.302 28 S C 0.677 175.349 174.600 0.119 0.000 1.082 28 S CA 0.228 58.487 58.200 0.097 0.000 1.009 28 S CB 1.940 65.258 63.200 0.197 0.000 1.069 28 S HN 2.333 nan 8.310 nan 0.000 0.500 29 G N 0.333 109.083 108.800 -0.083 0.000 2.159 29 G HA2 -0.139 3.948 3.960 0.211 0.000 0.227 29 G HA3 -0.139 3.948 3.960 0.211 0.000 0.227 29 G C -0.358 174.294 174.900 -0.413 0.000 0.986 29 G CA 0.040 44.930 45.100 -0.349 0.000 0.651 29 G HN 0.757 nan 8.290 nan 0.000 0.523 30 F N 0.330 120.397 119.950 0.194 0.000 2.588 30 F HA 0.648 5.304 4.527 0.215 0.000 0.310 30 F C 0.335 176.330 175.800 0.325 0.000 1.082 30 F CA -1.245 56.960 58.000 0.342 0.000 0.929 30 F CB 1.375 40.509 39.000 0.224 0.000 1.254 30 F HN 0.062 nan 8.300 nan 0.000 0.455 31 H N 2.353 121.615 119.070 0.320 0.000 2.652 31 H HA 0.200 4.943 4.556 0.311 0.000 0.349 31 H C -1.824 173.521 175.328 0.028 0.000 1.099 31 H CA -2.463 53.547 56.048 -0.064 0.000 1.417 31 H CB 0.064 29.770 29.762 -0.093 0.000 1.457 31 H HN 0.246 nan 8.280 nan 0.000 0.568 32 P HA -0.188 nan 4.420 nan 0.000 0.216 32 P C 1.254 178.579 177.300 0.041 0.000 1.150 32 P CA 1.850 64.996 63.100 0.077 0.000 0.837 32 P CB 0.160 31.875 31.700 0.025 0.000 0.786 33 S N -1.358 114.355 115.700 0.021 0.000 2.555 33 S HA -0.067 4.530 4.470 0.211 0.000 0.230 33 S C 1.137 175.720 174.600 -0.030 0.000 0.978 33 S CA 0.818 59.009 58.200 -0.015 0.000 0.934 33 S CB -1.041 62.147 63.200 -0.020 0.000 0.766 33 S HN 0.030 nan 8.310 nan 0.000 0.533 34 D N 1.229 121.633 120.400 0.007 0.000 2.360 34 D HA 0.331 5.098 4.640 0.211 0.000 0.210 34 D C 0.564 176.833 176.300 -0.053 0.000 1.047 34 D CA 0.277 54.271 54.000 -0.010 0.000 0.854 34 D CB 0.336 41.178 40.800 0.071 0.000 0.936 34 D HN 0.752 nan 8.370 nan 0.000 0.514 35 I N -2.992 117.535 120.570 -0.071 0.000 3.042 35 I HA 0.615 4.912 4.170 0.211 0.000 0.310 35 I C -1.119 174.905 176.117 -0.155 0.000 1.117 35 I CA -1.171 60.032 61.300 -0.163 0.000 1.003 35 I CB 2.659 40.489 38.000 -0.282 0.000 1.228 35 I HN -0.373 nan 8.210 nan 0.000 0.443 36 E N 2.358 122.441 120.200 -0.195 0.000 2.246 36 E HA 0.643 5.120 4.350 0.211 0.000 0.266 36 E C -1.948 174.487 176.600 -0.275 0.000 0.880 36 E CA -0.725 55.553 56.400 -0.203 0.000 0.762 36 E CB 2.503 32.113 29.700 -0.150 0.000 1.180 36 E HN 0.570 nan 8.360 nan 0.000 0.416 37 V N 4.472 124.148 119.914 -0.396 0.000 2.444 37 V HA 0.379 4.625 4.120 0.211 0.000 0.294 37 V C -0.805 175.092 176.094 -0.329 0.000 1.022 37 V CA -0.874 61.113 62.300 -0.521 0.000 0.850 37 V CB 1.724 32.825 31.823 -1.203 0.000 0.992 37 V HN 0.696 nan 8.190 nan 0.000 0.426 38 D N 4.670 124.944 120.400 -0.210 0.000 2.248 38 D HA 0.584 5.351 4.640 0.211 0.000 0.246 38 D C -0.485 175.764 176.300 -0.085 0.000 1.027 38 D CA -0.288 53.643 54.000 -0.115 0.000 0.853 38 D CB 2.747 43.499 40.800 -0.080 0.000 1.243 38 D HN 0.290 nan 8.370 nan 0.000 0.462 39 L N 1.552 122.750 121.223 -0.041 0.000 2.325 39 L HA 0.514 4.981 4.340 0.211 0.000 0.279 39 L C -0.252 176.628 176.870 0.016 0.000 1.054 39 L CA -0.800 54.035 54.840 -0.008 0.000 0.804 39 L CB 0.951 43.010 42.059 -0.001 0.000 1.200 39 L HN 0.104 nan 8.230 nan 0.000 0.436 40 L N 3.036 124.284 121.223 0.041 0.000 2.362 40 L HA 0.562 5.029 4.340 0.211 0.000 0.271 40 L C -0.417 176.474 176.870 0.037 0.000 1.002 40 L CA -0.503 54.351 54.840 0.022 0.000 0.818 40 L CB 2.170 44.224 42.059 -0.007 0.000 1.298 40 L HN 0.481 nan 8.230 nan 0.000 0.420 41 K N 1.758 122.134 120.400 -0.040 0.000 2.292 41 K HA 0.368 4.815 4.320 0.211 0.000 0.257 41 K C -0.125 176.349 176.600 -0.210 0.000 0.940 41 K CA -0.560 55.585 56.287 -0.236 0.000 0.811 41 K CB 0.988 33.406 32.500 -0.135 0.000 1.120 41 K HN 0.645 nan 8.250 nan 0.000 0.428 42 N N 2.654 121.183 118.700 -0.284 0.000 2.693 42 N HA -0.290 4.577 4.740 0.211 0.000 0.250 42 N C 0.480 175.933 175.510 -0.094 0.000 1.033 42 N CA 0.882 53.839 53.050 -0.156 0.000 0.747 42 N CB -0.811 37.599 38.487 -0.127 0.000 0.964 42 N HN 1.032 nan 8.380 nan 0.000 0.540 43 G N -1.960 106.790 108.800 -0.084 0.000 2.199 43 G HA2 -0.305 3.782 3.960 0.211 0.000 0.254 43 G HA3 -0.305 3.782 3.960 0.211 0.000 0.254 43 G C -0.252 174.624 174.900 -0.039 0.000 0.982 43 G CA 0.432 45.502 45.100 -0.049 0.000 0.632 43 G HN 0.423 nan 8.290 nan 0.000 0.529 44 E N 0.070 120.244 120.200 -0.044 0.000 2.207 44 E HA 0.465 4.942 4.350 0.211 0.000 0.270 44 E C 0.215 176.803 176.600 -0.019 0.000 0.927 44 E CA -1.027 55.355 56.400 -0.030 0.000 0.799 44 E CB 1.484 31.168 29.700 -0.027 0.000 1.172 44 E HN 0.408 nan 8.360 nan 0.000 0.404 45 R N 2.487 122.978 120.500 -0.015 0.000 2.370 45 R HA 0.203 4.670 4.340 0.211 0.000 0.309 45 R C -0.086 176.215 176.300 0.003 0.000 1.059 45 R CA -0.260 55.834 56.100 -0.010 0.000 0.981 45 R CB 0.054 30.343 30.300 -0.019 0.000 0.972 45 R HN 0.469 nan 8.270 nan 0.000 0.437 46 I N 5.021 125.600 120.570 0.016 0.000 2.556 46 I HA -0.066 4.231 4.170 0.211 0.000 0.284 46 I C 1.420 177.545 176.117 0.013 0.000 1.114 46 I CA 0.197 61.515 61.300 0.029 0.000 1.418 46 I CB 1.365 39.397 38.000 0.054 0.000 1.394 46 I HN 0.744 nan 8.210 nan 0.000 0.552 47 E N 5.125 125.333 120.200 0.013 0.000 2.072 47 E HA -0.126 4.351 4.350 0.211 0.000 0.190 47 E C 0.258 176.860 176.600 0.004 0.000 0.982 47 E CA 0.816 57.219 56.400 0.005 0.000 0.803 47 E CB -0.069 29.634 29.700 0.005 0.000 0.755 47 E HN 0.390 nan 8.360 nan 0.000 0.453 48 K N 2.001 122.404 120.400 0.004 0.000 2.356 48 K HA 0.312 4.758 4.320 0.211 0.000 0.243 48 K C -0.689 175.900 176.600 -0.018 0.000 1.072 48 K CA -0.636 55.648 56.287 -0.004 0.000 1.014 48 K CB 0.729 33.227 32.500 -0.004 0.000 1.523 48 K HN -0.180 nan 8.250 nan 0.000 0.455 49 V N 3.640 123.548 119.914 -0.010 0.000 2.432 49 V HA 0.176 4.423 4.120 0.211 0.000 0.275 49 V C 0.403 176.454 176.094 -0.072 0.000 1.043 49 V CA -0.562 61.726 62.300 -0.020 0.000 0.925 49 V CB 0.875 32.726 31.823 0.047 0.000 0.985 49 V HN 0.611 nan 8.190 nan 0.000 0.466 50 E N 4.828 124.832 120.200 -0.326 0.000 2.248 50 E HA 0.474 4.951 4.350 0.211 0.000 0.272 50 E C -0.809 175.510 176.600 -0.468 0.000 1.008 50 E CA -0.573 55.498 56.400 -0.548 0.000 0.856 50 E CB 1.806 30.823 29.700 -1.138 0.000 1.120 50 E HN 0.874 nan 8.360 nan 0.000 0.397 51 H N -1.590 117.307 119.070 -0.288 0.000 2.806 51 H HA 0.530 5.210 4.556 0.207 0.000 0.367 51 H C -1.125 174.172 175.328 -0.051 0.000 1.136 51 H CA -0.957 54.940 56.048 -0.252 0.000 1.178 51 H CB 1.182 30.646 29.762 -0.496 0.000 1.718 51 H HN 0.276 nan 8.280 nan 0.000 0.540 52 S N 1.750 117.447 115.700 -0.005 0.000 2.621 52 S HA 0.234 4.830 4.470 0.211 0.000 0.302 52 S C -0.606 173.946 174.600 -0.081 0.000 1.093 52 S CA -0.852 57.313 58.200 -0.059 0.000 1.017 52 S CB 1.974 65.140 63.200 -0.056 0.000 1.077 52 S HN 0.713 nan 8.310 nan 0.000 0.517 53 D N 1.170 121.531 120.400 -0.066 0.000 2.414 53 D HA 0.343 5.110 4.640 0.211 0.000 0.232 53 D C -0.337 175.904 176.300 -0.099 0.000 1.070 53 D CA -0.531 53.430 54.000 -0.065 0.000 0.839 53 D CB 0.722 41.494 40.800 -0.047 0.000 1.079 53 D HN 0.448 nan 8.370 nan 0.000 0.521 54 L N 2.056 123.223 121.223 -0.094 0.000 2.928 54 L HA 0.280 4.747 4.340 0.211 0.000 0.246 54 L C 0.621 177.343 176.870 -0.246 0.000 1.239 54 L CA -0.318 54.418 54.840 -0.173 0.000 1.035 54 L CB 0.165 42.137 42.059 -0.144 0.000 1.360 54 L HN 0.089 nan 8.230 nan 0.000 0.529 55 S N -0.755 114.844 115.700 -0.169 0.000 2.693 55 S HA 0.474 5.071 4.470 0.211 0.000 0.276 55 S C 0.248 174.698 174.600 -0.251 0.000 1.192 55 S CA -0.381 57.792 58.200 -0.045 0.000 0.994 55 S CB 1.304 64.567 63.200 0.104 0.000 1.012 55 S HN 0.100 nan 8.310 nan 0.000 0.550 56 F N 0.642 120.730 119.950 0.229 0.000 2.747 56 F HA 0.188 4.848 4.527 0.221 0.000 0.305 56 F C 1.718 177.634 175.800 0.194 0.000 1.065 56 F CA 0.595 58.692 58.000 0.162 0.000 1.230 56 F CB -0.277 38.798 39.000 0.125 0.000 1.027 56 F HN 0.750 nan 8.300 nan 0.000 0.607 57 S N 0.332 116.352 115.700 0.533 0.000 3.391 57 S HA -0.256 4.341 4.470 0.211 0.000 0.283 57 S C 0.823 175.590 174.600 0.277 0.000 1.272 57 S CA 1.258 59.749 58.200 0.486 0.000 0.912 57 S CB -2.213 61.175 63.200 0.314 0.000 1.109 57 S HN 0.573 nan 8.310 nan 0.000 0.648 58 K N -0.040 120.524 120.400 0.273 0.000 2.262 58 K HA 0.698 5.145 4.320 0.211 0.000 0.200 58 K C 0.545 177.204 176.600 0.099 0.000 1.058 58 K CA 0.984 57.369 56.287 0.163 0.000 0.974 58 K CB 0.227 32.822 32.500 0.159 0.000 0.910 58 K HN 0.447 nan 8.250 nan 0.000 0.484 59 D N -3.593 116.870 120.400 0.105 0.000 3.355 59 D HA -0.073 4.694 4.640 0.211 0.000 0.330 59 D C -0.989 175.328 176.300 0.029 0.000 1.462 59 D CA 0.319 54.278 54.000 -0.068 0.000 0.779 59 D CB -1.070 39.658 40.800 -0.119 0.000 1.318 59 D HN 0.183 nan 8.370 nan 0.000 0.470 60 W N -0.300 120.833 121.300 -0.279 0.000 1.839 60 W HA -0.330 4.391 4.660 0.101 0.000 0.248 60 W C 0.093 176.276 176.519 -0.559 0.000 0.999 60 W CA 2.192 59.354 57.345 -0.304 0.000 0.444 60 W CB -1.673 27.734 29.460 -0.089 0.000 2.008 60 W HN 0.278 nan 8.180 nan 0.000 1.324 61 S N -0.620 114.693 115.700 -0.646 0.000 2.549 61 S HA 0.364 4.961 4.470 0.211 0.000 0.225 61 S C -0.045 174.349 174.600 -0.342 0.000 1.039 61 S CA 0.137 57.901 58.200 -0.727 0.000 0.942 61 S CB 0.454 62.622 63.200 -1.720 0.000 0.881 61 S HN 0.113 nan 8.310 nan 0.000 0.503 62 F N 1.142 120.865 119.950 -0.379 0.000 2.529 62 F HA 0.549 4.899 4.527 -0.294 0.000 0.320 62 F C -1.213 174.273 175.800 -0.525 0.000 1.118 62 F CA -1.181 56.636 58.000 -0.304 0.000 0.915 62 F CB 1.609 40.467 39.000 -0.236 0.000 1.161 62 F HN 0.013 nan 8.300 nan 0.000 0.445 63 Y N 3.729 124.103 120.300 0.123 0.000 2.354 63 Y HA 0.635 5.479 4.550 0.490 0.000 0.330 63 Y C -0.829 175.003 175.900 -0.114 0.000 1.011 63 Y CA -0.939 57.112 58.100 -0.082 0.000 1.099 63 Y CB 1.855 40.219 38.460 -0.159 0.000 1.179 63 Y HN 0.330 nan 8.280 nan 0.000 0.442 64 L N 4.640 125.855 121.223 -0.013 0.000 2.410 64 L HA 0.573 5.040 4.340 0.211 0.000 0.270 64 L C -1.401 175.436 176.870 -0.054 0.000 0.983 64 L CA -0.983 53.837 54.840 -0.032 0.000 0.822 64 L CB 2.210 44.311 42.059 0.069 0.000 1.285 64 L HN 0.417 nan 8.230 nan 0.000 0.409 65 L N 3.030 124.183 121.223 -0.116 0.000 2.322 65 L HA 0.558 5.025 4.340 0.211 0.000 0.281 65 L C -1.277 175.523 176.870 -0.117 0.000 1.014 65 L CA -0.112 54.725 54.840 -0.006 0.000 0.815 65 L CB 1.274 43.332 42.059 -0.001 0.000 1.247 65 L HN 0.270 nan 8.230 nan 0.000 0.421 66 Y N 5.124 125.565 120.300 0.235 0.000 2.376 66 Y HA 0.635 5.301 4.550 0.193 0.000 0.340 66 Y C -0.656 175.377 175.900 0.221 0.000 0.965 66 Y CA -0.599 57.622 58.100 0.202 0.000 1.078 66 Y CB 1.533 40.042 38.460 0.083 0.000 1.193 66 Y HN 0.579 nan 8.280 nan 0.000 0.452 67 Y N -0.918 119.458 120.300 0.126 0.000 2.670 67 Y HA 0.846 5.519 4.550 0.205 0.000 0.334 67 Y C -1.114 174.858 175.900 0.120 0.000 1.185 67 Y CA -1.210 56.934 58.100 0.073 0.000 1.053 67 Y CB 2.115 40.597 38.460 0.037 0.000 1.298 67 Y HN 0.512 nan 8.280 nan 0.000 0.459 68 T N 1.010 115.706 114.554 0.237 0.000 3.159 68 T HA 0.218 4.695 4.350 0.211 0.000 0.343 68 T C -1.723 173.035 174.700 0.098 0.000 1.364 68 T CA -0.639 61.533 62.100 0.119 0.000 1.102 68 T CB 1.471 70.334 68.868 -0.010 0.000 1.263 68 T HN 0.922 nan 8.240 nan 0.000 0.477 69 E N 3.288 123.387 120.200 -0.168 0.000 2.414 69 E HA 0.544 5.021 4.350 0.211 0.000 0.263 69 E C -0.601 175.930 176.600 -0.115 0.000 1.000 69 E CA -0.110 55.910 56.400 -0.634 0.000 0.914 69 E CB 0.319 29.621 29.700 -0.662 0.000 0.948 69 E HN 0.490 nan 8.360 nan 0.000 0.444 70 F N 0.016 119.751 119.950 -0.358 0.000 2.686 70 F HA 0.568 5.224 4.527 0.215 0.000 0.311 70 F C -1.200 174.495 175.800 -0.175 0.000 1.128 70 F CA -1.097 56.771 58.000 -0.220 0.000 0.946 70 F CB 1.693 40.515 39.000 -0.297 0.000 1.336 70 F HN 0.130 nan 8.300 nan 0.000 0.457 71 T N 3.666 118.053 114.554 -0.278 0.000 2.842 71 T HA 0.371 4.848 4.350 0.211 0.000 0.308 71 T C -2.656 171.789 174.700 -0.426 0.000 1.041 71 T CA -1.212 60.657 62.100 -0.387 0.000 0.964 71 T CB 1.072 69.843 68.868 -0.162 0.000 0.972 71 T HN 0.394 nan 8.240 nan 0.000 0.460 72 P HA 0.291 nan 4.420 nan 0.000 0.272 72 P C -0.356 176.903 177.300 -0.067 0.000 1.230 72 P CA -0.153 62.757 63.100 -0.316 0.000 0.788 72 P CB 0.871 32.365 31.700 -0.342 0.000 0.949 73 T N -0.243 114.356 114.554 0.074 0.000 2.901 73 T HA 0.153 4.630 4.350 0.211 0.000 0.293 73 T C 1.109 175.853 174.700 0.074 0.000 1.084 73 T CA -0.213 61.922 62.100 0.058 0.000 1.008 73 T CB 1.648 70.563 68.868 0.078 0.000 1.170 73 T HN 0.477 nan 8.240 nan 0.000 0.509 74 E N 1.449 121.677 120.200 0.046 0.000 2.085 74 E HA -0.110 4.367 4.350 0.211 0.000 0.194 74 E C 1.137 177.768 176.600 0.052 0.000 0.994 74 E CA 1.827 58.254 56.400 0.044 0.000 0.801 74 E CB 0.107 29.823 29.700 0.026 0.000 0.743 74 E HN 0.516 nan 8.360 nan 0.000 0.453 75 K N -0.089 120.337 120.400 0.043 0.000 2.402 75 K HA 0.151 4.598 4.320 0.211 0.000 0.204 75 K C -0.419 176.188 176.600 0.012 0.000 1.056 75 K CA -0.214 56.090 56.287 0.028 0.000 1.069 75 K CB 0.722 33.230 32.500 0.013 0.000 0.888 75 K HN 0.075 nan 8.250 nan 0.000 0.546 76 D N 2.934 123.349 120.400 0.025 0.000 2.390 76 D HA 0.059 4.826 4.640 0.211 0.000 0.249 76 D C -0.095 176.140 176.300 -0.108 0.000 1.144 76 D CA 0.677 54.635 54.000 -0.070 0.000 0.880 76 D CB 1.070 41.841 40.800 -0.047 0.000 1.182 76 D HN -0.007 nan 8.370 nan 0.000 0.451 77 E N 1.923 121.972 120.200 -0.252 0.000 2.179 77 E HA 0.349 4.826 4.350 0.211 0.000 0.275 77 E C -0.689 175.683 176.600 -0.379 0.000 0.945 77 E CA -0.584 55.720 56.400 -0.159 0.000 0.792 77 E CB 1.441 31.092 29.700 -0.080 0.000 1.125 77 E HN 0.342 nan 8.360 nan 0.000 0.397 78 Y N -0.094 120.227 120.300 0.036 0.000 2.570 78 Y HA 0.716 5.392 4.550 0.211 0.000 0.345 78 Y C 0.162 176.053 175.900 -0.014 0.000 1.014 78 Y CA -0.719 57.377 58.100 -0.006 0.000 1.063 78 Y CB 2.293 40.721 38.460 -0.054 0.000 1.272 78 Y HN 0.631 nan 8.280 nan 0.000 0.477 79 A N 0.110 123.007 122.820 0.128 0.000 2.540 79 A HA 0.677 5.124 4.320 0.211 0.000 0.291 79 A C -2.005 175.601 177.584 0.037 0.000 1.083 79 A CA -0.730 51.344 52.037 0.063 0.000 0.650 79 A CB 1.034 20.053 19.000 0.031 0.000 1.292 79 A HN 0.861 nan 8.150 nan 0.000 0.435 80 c N 0.234 118.845 118.600 0.019 0.000 2.547 80 c HA 0.888 5.585 4.570 0.211 0.000 0.313 80 c C -0.302 173.774 174.090 -0.024 0.000 1.191 80 c CA -0.412 55.913 56.329 -0.007 0.000 1.474 80 c CB 1.004 43.521 42.510 0.012 0.000 2.081 80 c HN 1.015 nan 8.230 nan 0.000 0.476 81 R N 4.000 124.465 120.500 -0.058 0.000 2.534 81 R HA 0.795 5.262 4.340 0.211 0.000 0.301 81 R C -1.793 174.436 176.300 -0.119 0.000 0.961 81 R CA -0.384 55.675 56.100 -0.068 0.000 0.871 81 R CB 1.638 31.900 30.300 -0.063 0.000 1.170 81 R HN 0.623 nan 8.270 nan 0.000 0.446 82 V N 5.035 124.880 119.914 -0.117 0.000 2.350 82 V HA 0.343 4.589 4.120 0.211 0.000 0.285 82 V C -0.564 175.442 176.094 -0.147 0.000 1.014 82 V CA -1.011 61.185 62.300 -0.173 0.000 0.831 82 V CB 1.397 33.114 31.823 -0.176 0.000 1.000 82 V HN 0.770 nan 8.190 nan 0.000 0.433 83 N N 1.869 120.479 118.700 -0.150 0.000 2.473 83 N HA 0.263 5.130 4.740 0.211 0.000 0.291 83 N C -0.345 175.108 175.510 -0.095 0.000 1.083 83 N CA -0.541 52.449 53.050 -0.099 0.000 0.951 83 N CB 1.273 39.705 38.487 -0.092 0.000 1.164 83 N HN 0.749 nan 8.380 nan 0.000 0.480 84 H N 0.710 119.692 119.070 -0.146 0.000 2.886 84 H HA 0.162 4.840 4.556 0.204 0.000 0.329 84 H C -0.750 174.525 175.328 -0.089 0.000 1.044 84 H CA 0.254 56.231 56.048 -0.119 0.000 1.456 84 H CB 0.383 30.104 29.762 -0.068 0.000 1.464 84 H HN 0.056 nan 8.280 nan 0.000 0.573 85 V N 6.136 125.752 119.914 -0.496 0.000 2.398 85 V HA 0.276 4.523 4.120 0.211 0.000 0.286 85 V C -0.048 175.700 176.094 -0.577 0.000 1.026 85 V CA -0.502 61.542 62.300 -0.426 0.000 0.868 85 V CB 1.662 33.350 31.823 -0.224 0.000 0.982 85 V HN 0.947 nan 8.190 nan 0.000 0.443 86 T N 6.506 120.818 114.554 -0.404 0.000 2.807 86 T HA 0.598 5.075 4.350 0.211 0.000 0.279 86 T C -0.408 174.209 174.700 -0.138 0.000 0.993 86 T CA -0.427 61.525 62.100 -0.247 0.000 0.970 86 T CB 1.193 69.970 68.868 -0.152 0.000 0.950 86 T HN 0.308 nan 8.240 nan 0.000 0.441 87 L N 3.355 124.519 121.223 -0.098 0.000 2.307 87 L HA 0.740 5.207 4.340 0.211 0.000 0.282 87 L C 0.477 177.321 176.870 -0.044 0.000 1.051 87 L CA -0.509 54.291 54.840 -0.065 0.000 0.804 87 L CB 1.373 43.398 42.059 -0.056 0.000 1.197 87 L HN 0.852 nan 8.230 nan 0.000 0.431 88 S N 1.229 116.907 115.700 -0.036 0.000 2.625 88 S HA 0.384 4.981 4.470 0.211 0.000 0.271 88 S C -0.921 173.667 174.600 -0.019 0.000 1.161 88 S CA -0.878 57.308 58.200 -0.024 0.000 0.820 88 S CB 1.892 65.079 63.200 -0.021 0.000 1.137 88 S HN 0.671 nan 8.310 nan 0.000 0.470 89 Q N 0.328 120.120 119.800 -0.014 0.000 2.459 89 Q HA -0.094 4.373 4.340 0.211 0.000 0.322 89 Q C -2.225 173.769 176.000 -0.010 0.000 1.427 89 Q CA 0.589 56.386 55.803 -0.010 0.000 0.861 89 Q CB -1.633 27.099 28.738 -0.011 0.000 1.137 89 Q HN 0.720 nan 8.270 nan 0.000 0.394 90 P HA 0.141 nan 4.420 nan 0.000 0.268 90 P C -0.467 176.831 177.300 -0.004 0.000 1.205 90 P CA 0.319 63.414 63.100 -0.007 0.000 0.771 90 P CB 0.792 32.489 31.700 -0.006 0.000 0.858 91 K N 2.197 122.596 120.400 -0.003 0.000 2.316 91 K HA 0.645 5.092 4.320 0.211 0.000 0.251 91 K C -0.414 176.189 176.600 0.005 0.000 0.934 91 K CA -0.424 55.864 56.287 0.002 0.000 0.802 91 K CB 1.901 34.402 32.500 0.002 0.000 1.171 91 K HN 0.369 nan 8.250 nan 0.000 0.426 92 I N 2.390 122.966 120.570 0.010 0.000 2.466 92 I HA 0.392 4.689 4.170 0.211 0.000 0.289 92 I C -1.064 175.066 176.117 0.022 0.000 1.026 92 I CA -1.177 60.132 61.300 0.015 0.000 1.078 92 I CB 1.961 39.971 38.000 0.016 0.000 1.249 92 I HN 0.172 nan 8.210 nan 0.000 0.429 93 V N 6.290 126.221 119.914 0.029 0.000 2.483 93 V HA 0.378 4.625 4.120 0.211 0.000 0.297 93 V C 0.022 176.155 176.094 0.065 0.000 1.027 93 V CA -0.975 61.350 62.300 0.042 0.000 0.855 93 V CB 1.631 33.478 31.823 0.039 0.000 0.995 93 V HN 0.645 nan 8.190 nan 0.000 0.424 94 K N 2.374 122.821 120.400 0.078 0.000 2.102 94 K HA 0.300 4.747 4.320 0.211 0.000 0.244 94 K C -0.809 175.910 176.600 0.198 0.000 1.021 94 K CA -0.559 55.797 56.287 0.114 0.000 0.913 94 K CB 1.133 33.681 32.500 0.080 0.000 1.062 94 K HN 0.629 nan 8.250 nan 0.000 0.485 95 W N 2.934 124.235 121.300 0.002 0.000 2.316 95 W HA 0.133 4.920 4.660 0.212 0.000 0.308 95 W C -0.306 176.214 176.519 0.002 0.000 1.106 95 W CA -0.727 56.619 57.345 0.002 0.000 1.262 95 W CB 0.169 29.630 29.460 0.002 0.000 1.233 95 W HN 0.565 nan 8.180 nan 0.000 0.447 96 D N 0.000 120.352 120.400 -0.080 0.000 6.856 96 D HA 0.000 4.767 4.640 0.211 0.000 0.175 96 D CA 0.000 53.863 54.000 -0.228 0.000 0.868 96 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 96 D HN 0.000 nan 8.370 nan 0.000 0.683