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 1sj4_1_P DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.303 177.300 0.005 0.000 1.155 4 P CA 0.000 63.101 63.100 0.002 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 5 E N 0.364 120.572 120.200 0.012 0.000 2.478 5 E HA 0.469 4.819 4.350 0.000 0.000 0.262 5 E C 0.040 176.657 176.600 0.029 0.000 1.243 5 E CA 0.335 56.750 56.400 0.025 0.000 1.039 5 E CB 0.053 29.773 29.700 0.034 0.000 0.983 5 E HN 0.474 nan 8.360 nan 0.000 0.479 6 T N 1.625 116.214 114.554 0.058 0.000 2.918 6 T HA 0.588 4.938 4.350 0.000 0.000 0.286 6 T C -0.030 174.704 174.700 0.058 0.000 1.026 6 T CA -0.851 61.285 62.100 0.060 0.000 1.031 6 T CB 0.972 69.896 68.868 0.093 0.000 1.046 6 T HN 0.444 nan 8.240 nan 0.000 0.479 7 R N 1.553 122.038 120.500 -0.026 0.000 2.531 7 R HA 0.345 4.685 4.340 0.000 0.000 0.273 7 R C -2.562 173.503 176.300 -0.392 0.000 1.070 7 R CA -2.372 53.649 56.100 -0.131 0.000 1.112 7 R CB -0.466 29.770 30.300 -0.108 0.000 1.049 7 R HN 0.380 nan 8.270 nan 0.000 0.508 8 P HA -0.059 nan 4.420 nan 0.000 0.264 8 P C -0.252 176.563 177.300 -0.808 0.000 1.179 8 P CA 0.636 62.891 63.100 -1.407 0.000 0.763 8 P CB 0.460 31.728 31.700 -0.721 0.000 0.806 9 N N 0.958 119.222 118.700 -0.726 0.000 2.525 9 N HA 0.137 4.877 4.740 0.000 0.000 0.270 9 N C 0.480 176.040 175.510 0.083 0.000 1.321 9 N CA -0.440 52.550 53.050 -0.101 0.000 0.797 9 N CB 0.843 39.378 38.487 0.079 0.000 1.529 9 N HN 0.317 nan 8.380 nan 0.000 0.491 10 H N -0.251 118.875 119.070 0.094 0.000 2.423 10 H HA 0.105 4.661 4.556 0.000 0.000 0.297 10 H C 0.056 175.533 175.328 0.248 0.000 1.075 10 H CA 1.397 57.536 56.048 0.152 0.000 1.342 10 H CB 0.393 30.224 29.762 0.114 0.000 1.395 10 H HN 0.262 nan 8.280 nan 0.000 0.530 11 T N 2.120 116.884 114.554 0.350 0.000 2.794 11 T HA 0.404 4.754 4.350 0.000 0.000 0.280 11 T C 0.093 174.964 174.700 0.285 0.000 0.987 11 T CA -0.681 61.601 62.100 0.303 0.000 0.993 11 T CB 0.926 69.965 68.868 0.284 0.000 0.939 11 T HN 0.188 nan 8.240 nan 0.000 0.449 12 I N 1.071 121.759 120.570 0.197 0.000 2.488 12 I HA 0.633 4.803 4.170 0.000 0.000 0.299 12 I C -0.881 175.222 176.117 -0.023 0.000 0.984 12 I CA -1.243 60.097 61.300 0.065 0.000 1.250 12 I CB 1.077 39.035 38.000 -0.070 0.000 1.389 12 I HN 0.560 nan 8.210 nan 0.000 0.488 13 Y N 6.303 126.475 120.300 -0.213 0.000 2.334 13 Y HA 0.705 5.255 4.550 0.000 0.000 0.336 13 Y C -1.030 174.680 175.900 -0.318 0.000 0.960 13 Y CA -0.733 57.113 58.100 -0.423 0.000 1.164 13 Y CB 1.064 39.276 38.460 -0.413 0.000 1.155 13 Y HN 0.514 nan 8.280 nan 0.000 0.478 14 I N 7.621 127.745 120.570 -0.743 0.000 2.441 14 I HA 0.409 4.579 4.170 0.000 0.000 0.295 14 I C -0.675 175.032 176.117 -0.684 0.000 0.994 14 I CA -0.760 60.229 61.300 -0.518 0.000 1.144 14 I CB 1.609 39.419 38.000 -0.318 0.000 1.314 14 I HN 0.760 nan 8.210 nan 0.000 0.445 15 N N 4.454 122.923 118.700 -0.385 0.000 3.157 15 N HA 0.261 5.001 4.740 0.000 0.000 0.291 15 N C -0.287 175.179 175.510 -0.074 0.000 1.515 15 N CA -0.813 52.074 53.050 -0.271 0.000 0.807 15 N CB 1.224 39.574 38.487 -0.228 0.000 1.672 15 N HN 0.743 nan 8.380 nan 0.000 0.592 16 N N -1.052 117.636 118.700 -0.020 0.000 2.776 16 N HA -0.152 4.588 4.740 0.000 0.000 0.249 16 N C -1.174 174.372 175.510 0.059 0.000 1.111 16 N CA 0.108 53.174 53.050 0.026 0.000 0.711 16 N CB -0.921 37.587 38.487 0.036 0.000 1.065 16 N HN 0.487 nan 8.380 nan 0.000 0.556 17 L N 0.732 121.990 121.223 0.058 0.000 2.399 17 L HA 0.250 4.590 4.340 0.000 0.000 0.266 17 L C 1.163 178.086 176.870 0.088 0.000 1.114 17 L CA -0.655 54.263 54.840 0.130 0.000 0.804 17 L CB 0.621 42.761 42.059 0.135 0.000 1.146 17 L HN 0.162 nan 8.230 nan 0.000 0.451 18 N N 1.546 120.306 118.700 0.100 0.000 2.434 18 N HA -0.062 4.679 4.740 0.000 0.000 0.268 18 N C 0.487 175.963 175.510 -0.057 0.000 1.256 18 N CA 0.427 53.478 53.050 0.002 0.000 0.914 18 N CB 0.834 39.294 38.487 -0.045 0.000 1.088 18 N HN 0.576 nan 8.380 nan 0.000 0.478 19 E N 2.841 123.018 120.200 -0.037 0.000 2.482 19 E HA -0.076 4.274 4.350 0.000 0.000 0.196 19 E C 1.240 177.801 176.600 -0.066 0.000 1.047 19 E CA 0.621 56.997 56.400 -0.040 0.000 0.869 19 E CB 0.145 29.836 29.700 -0.015 0.000 0.836 19 E HN 0.709 nan 8.360 nan 0.000 0.520 20 K N 0.878 121.222 120.400 -0.093 0.000 2.444 20 K HA 0.061 4.381 4.320 0.000 0.000 0.193 20 K C 0.537 177.045 176.600 -0.153 0.000 1.024 20 K CA 0.410 56.638 56.287 -0.099 0.000 1.077 20 K CB -0.157 32.295 32.500 -0.080 0.000 0.833 20 K HN -0.035 nan 8.250 nan 0.000 0.517 21 I N 2.414 122.849 120.570 -0.227 0.000 2.325 21 I HA 0.225 4.395 4.170 0.000 0.000 0.291 21 I C 0.144 176.165 176.117 -0.161 0.000 1.019 21 I CA -1.400 59.718 61.300 -0.303 0.000 1.302 21 I CB 1.023 38.649 38.000 -0.623 0.000 1.401 21 I HN 0.230 nan 8.210 nan 0.000 0.485 22 K N 4.908 125.242 120.400 -0.111 0.000 2.469 22 K HA -0.034 4.286 4.320 0.000 0.000 0.274 22 K C 1.211 177.794 176.600 -0.028 0.000 0.983 22 K CA -0.117 56.139 56.287 -0.053 0.000 0.974 22 K CB 1.161 33.642 32.500 -0.033 0.000 0.913 22 K HN 0.452 nan 8.250 nan 0.000 0.493 23 K N 2.149 122.545 120.400 -0.006 0.000 2.059 23 K HA -0.307 4.013 4.320 0.000 0.000 0.212 23 K C 1.400 178.020 176.600 0.033 0.000 1.050 23 K CA 2.456 58.753 56.287 0.017 0.000 0.927 23 K CB -0.080 32.431 32.500 0.018 0.000 0.714 23 K HN 0.625 nan 8.250 nan 0.000 0.447 24 D N -0.048 120.367 120.400 0.025 0.000 2.117 24 D HA -0.179 4.461 4.640 0.000 0.000 0.197 24 D C 1.920 178.254 176.300 0.056 0.000 0.987 24 D CA 1.372 55.392 54.000 0.034 0.000 0.829 24 D CB 0.089 40.903 40.800 0.022 0.000 0.961 24 D HN 0.379 nan 8.370 nan 0.000 0.460 25 E N -0.713 119.518 120.200 0.052 0.000 2.072 25 E HA -0.158 4.192 4.350 0.000 0.000 0.190 25 E C 2.106 178.802 176.600 0.159 0.000 0.982 25 E CA 0.424 56.877 56.400 0.089 0.000 0.803 25 E CB -0.117 29.617 29.700 0.058 0.000 0.755 25 E HN 0.253 nan 8.360 nan 0.000 0.453 26 L N 1.714 123.013 121.223 0.126 0.000 1.989 26 L HA -0.212 4.128 4.340 0.000 0.000 0.211 26 L C 2.043 179.080 176.870 0.279 0.000 1.071 26 L CA 1.980 56.960 54.840 0.233 0.000 0.749 26 L CB -0.328 41.814 42.059 0.138 0.000 0.890 26 L HN -0.011 nan 8.230 nan 0.000 0.431 27 K N -0.750 119.758 120.400 0.180 0.000 2.063 27 K HA -0.183 4.137 4.320 0.000 0.000 0.208 27 K C 2.074 178.795 176.600 0.202 0.000 1.048 27 K CA 1.390 57.776 56.287 0.166 0.000 0.928 27 K CB -0.194 32.364 32.500 0.096 0.000 0.713 27 K HN 0.238 nan 8.250 nan 0.000 0.442 28 K N 0.719 121.226 120.400 0.178 0.000 1.985 28 K HA -0.059 4.261 4.320 0.000 0.000 0.210 28 K C 2.344 179.099 176.600 0.258 0.000 1.047 28 K CA 1.446 57.838 56.287 0.175 0.000 0.932 28 K CB -0.558 32.019 32.500 0.129 0.000 0.716 28 K HN 0.001 nan 8.250 nan 0.000 0.439 29 S N 1.784 117.673 115.700 0.315 0.000 2.382 29 S HA -0.065 4.405 4.470 0.000 0.000 0.228 29 S C 2.124 177.017 174.600 0.488 0.000 1.027 29 S CA 0.922 59.359 58.200 0.395 0.000 0.991 29 S CB -0.256 63.205 63.200 0.436 0.000 0.823 29 S HN 0.186 nan 8.310 nan 0.000 0.469 30 L N 0.134 121.655 121.223 0.496 0.000 2.141 30 L HA -0.129 4.211 4.340 0.000 0.000 0.209 30 L C 2.426 179.493 176.870 0.329 0.000 1.094 30 L CA 1.399 56.458 54.840 0.364 0.000 0.763 30 L CB -0.436 41.809 42.059 0.310 0.000 0.908 30 L HN 0.369 nan 8.230 nan 0.000 0.437 31 H N -0.372 118.820 119.070 0.202 0.000 2.428 31 H HA -0.046 4.510 4.556 0.000 0.000 0.296 31 H C 2.170 177.573 175.328 0.125 0.000 1.062 31 H CA 1.143 57.281 56.048 0.149 0.000 1.350 31 H CB 0.211 30.032 29.762 0.098 0.000 1.403 31 H HN 0.277 nan 8.280 nan 0.000 0.533 32 A N 0.898 123.849 122.820 0.217 0.000 1.908 32 A HA -0.153 4.167 4.320 0.000 0.000 0.218 32 A C 2.295 179.878 177.584 -0.001 0.000 1.181 32 A CA 1.907 54.017 52.037 0.122 0.000 0.627 32 A CB -0.810 18.275 19.000 0.142 0.000 0.818 32 A HN 0.698 nan 8.150 nan 0.000 0.445 33 I N -6.895 113.640 120.570 -0.057 0.000 3.645 33 I HA 0.290 4.460 4.170 0.000 0.000 0.300 33 I C 1.460 177.359 176.117 -0.364 0.000 1.260 33 I CA 0.506 61.637 61.300 -0.282 0.000 1.365 33 I CB 0.058 37.776 38.000 -0.470 0.000 1.077 33 I HN 0.045 nan 8.210 nan 0.000 0.439 34 F N 1.826 121.760 119.950 -0.027 0.000 2.721 34 F HA 0.159 4.686 4.527 0.000 0.000 0.301 34 F C 2.659 178.533 175.800 0.124 0.000 1.096 34 F CA 0.550 58.648 58.000 0.163 0.000 1.308 34 F CB 0.151 39.226 39.000 0.125 0.000 1.086 34 F HN 0.141 nan 8.300 nan 0.000 0.587 35 S N 0.914 116.601 115.700 -0.020 0.000 2.447 35 S HA -0.202 4.268 4.470 0.000 0.000 0.233 35 S C 1.951 176.542 174.600 -0.015 0.000 1.006 35 S CA 0.813 58.941 58.200 -0.120 0.000 0.957 35 S CB -0.542 62.474 63.200 -0.306 0.000 0.773 35 S HN 0.526 nan 8.310 nan 0.000 0.507 36 R N -0.365 120.054 120.500 -0.134 0.000 2.316 36 R HA 0.247 4.587 4.340 0.000 0.000 0.202 36 R C 0.829 176.931 176.300 -0.329 0.000 1.029 36 R CA 0.769 56.704 56.100 -0.274 0.000 1.018 36 R CB -0.863 29.163 30.300 -0.456 0.000 0.888 36 R HN 0.435 nan 8.270 nan 0.000 0.471 37 F N 0.450 120.443 119.950 0.071 0.000 2.776 37 F HA 0.445 4.972 4.527 0.000 0.000 0.300 37 F C 1.125 176.932 175.800 0.012 0.000 1.116 37 F CA 0.565 58.569 58.000 0.007 0.000 1.375 37 F CB 0.837 39.807 39.000 -0.050 0.000 1.109 37 F HN 0.338 nan 8.300 nan 0.000 0.585 38 G N -0.261 108.699 108.800 0.267 0.000 2.359 38 G HA2 -0.004 3.956 3.960 0.000 0.000 0.314 38 G HA3 -0.004 3.956 3.960 0.000 0.000 0.314 38 G C -1.431 173.656 174.900 0.312 0.000 1.364 38 G CA -1.166 44.080 45.100 0.242 0.000 0.978 38 G HN -0.065 nan 8.290 nan 0.000 0.615 39 Q N -0.640 119.303 119.800 0.238 0.000 2.315 39 Q HA 0.381 4.721 4.340 0.000 0.000 0.289 39 Q C -0.142 175.982 176.000 0.207 0.000 1.044 39 Q CA 0.316 56.235 55.803 0.193 0.000 0.920 39 Q CB 0.321 29.148 28.738 0.149 0.000 1.214 39 Q HN 0.414 nan 8.270 nan 0.000 0.392 40 I N 5.232 125.865 120.570 0.105 0.000 2.378 40 I HA 0.047 4.217 4.170 0.000 0.000 0.291 40 I C 0.738 176.877 176.117 0.036 0.000 0.992 40 I CA -0.345 60.934 61.300 -0.034 0.000 1.154 40 I CB 1.363 39.294 38.000 -0.114 0.000 1.315 40 I HN 0.713 nan 8.210 nan 0.000 0.448 41 L N 3.792 125.019 121.223 0.006 0.000 2.162 41 L HA 0.151 4.491 4.340 0.000 0.000 0.205 41 L C 0.218 177.092 176.870 0.008 0.000 1.086 41 L CA 1.016 55.869 54.840 0.022 0.000 0.778 41 L CB -0.079 41.993 42.059 0.022 0.000 0.928 41 L HN 0.652 nan 8.230 nan 0.000 0.446 42 D N -1.874 118.517 120.400 -0.015 0.000 2.798 42 D HA 0.368 5.008 4.640 0.000 0.000 0.265 42 D C -1.520 174.768 176.300 -0.019 0.000 1.223 42 D CA -0.433 53.563 54.000 -0.006 0.000 0.743 42 D CB 1.564 42.361 40.800 -0.005 0.000 1.276 42 D HN -0.164 nan 8.370 nan 0.000 0.421 43 I N 2.078 122.655 120.570 0.011 0.000 2.439 43 I HA 0.324 4.494 4.170 0.000 0.000 0.285 43 I C -0.897 175.250 176.117 0.051 0.000 1.021 43 I CA -0.853 60.461 61.300 0.023 0.000 1.091 43 I CB 1.506 39.533 38.000 0.047 0.000 1.242 43 I HN 0.177 nan 8.210 nan 0.000 0.439 44 L N 7.643 128.919 121.223 0.088 0.000 2.295 44 L HA 0.628 4.968 4.340 0.000 0.000 0.285 44 L C -0.240 176.716 176.870 0.143 0.000 1.035 44 L CA -0.572 54.321 54.840 0.088 0.000 0.806 44 L CB 1.701 43.783 42.059 0.039 0.000 1.214 44 L HN 0.238 nan 8.230 nan 0.000 0.426 45 V N 1.770 121.743 119.914 0.098 0.000 2.851 45 V HA 0.701 4.821 4.120 0.000 0.000 0.307 45 V C -0.659 175.478 176.094 0.072 0.000 1.129 45 V CA -0.566 61.794 62.300 0.101 0.000 0.932 45 V CB 2.283 34.155 31.823 0.082 0.000 1.024 45 V HN 0.757 nan 8.190 nan 0.000 0.426 46 S N 3.935 119.682 115.700 0.078 0.000 2.536 46 S HA 0.582 5.052 4.470 0.000 0.000 0.287 46 S C 0.042 174.671 174.600 0.048 0.000 1.101 46 S CA -0.755 57.478 58.200 0.054 0.000 0.950 46 S CB 2.073 65.306 63.200 0.055 0.000 1.056 46 S HN 0.678 nan 8.310 nan 0.000 0.481 47 R N 1.833 122.352 120.500 0.031 0.000 2.466 47 R HA 0.172 4.512 4.340 0.000 0.000 0.279 47 R C 0.627 176.940 176.300 0.023 0.000 0.976 47 R CA 0.034 56.147 56.100 0.023 0.000 1.081 47 R CB 0.181 30.487 30.300 0.010 0.000 1.215 47 R HN 0.800 nan 8.270 nan 0.000 0.546 48 S N 0.107 115.825 115.700 0.030 0.000 2.596 48 S HA -0.023 4.447 4.470 0.000 0.000 0.260 48 S C 1.384 176.003 174.600 0.031 0.000 1.336 48 S CA -0.606 57.611 58.200 0.027 0.000 0.993 48 S CB 0.920 64.138 63.200 0.029 0.000 0.923 48 S HN 0.187 nan 8.310 nan 0.000 0.567 49 L N 0.753 121.992 121.223 0.027 0.000 2.081 49 L HA -0.088 4.252 4.340 0.000 0.000 0.212 49 L C 2.390 179.284 176.870 0.039 0.000 1.080 49 L CA 2.076 56.932 54.840 0.028 0.000 0.754 49 L CB -0.763 41.310 42.059 0.023 0.000 0.893 49 L HN 0.932 nan 8.230 nan 0.000 0.433 50 K N -1.813 118.615 120.400 0.046 0.000 2.186 50 K HA -0.031 4.289 4.320 0.000 0.000 0.202 50 K C 1.622 178.276 176.600 0.089 0.000 1.052 50 K CA 0.842 57.166 56.287 0.062 0.000 0.965 50 K CB 0.105 32.639 32.500 0.058 0.000 0.746 50 K HN 0.274 nan 8.250 nan 0.000 0.457 51 M N 1.661 121.315 119.600 0.090 0.000 2.441 51 M HA 0.055 4.535 4.480 0.000 0.000 0.244 51 M C 0.325 176.682 176.300 0.095 0.000 1.122 51 M CA 0.179 55.554 55.300 0.125 0.000 1.041 51 M CB -0.098 32.583 32.600 0.135 0.000 1.438 51 M HN 0.085 nan 8.290 nan 0.000 0.484 52 R N 0.163 120.700 120.500 0.062 0.000 2.811 52 R HA 0.284 4.624 4.340 0.000 0.000 0.265 52 R C 1.003 177.321 176.300 0.030 0.000 1.026 52 R CA 1.011 57.134 56.100 0.040 0.000 1.142 52 R CB -0.202 30.114 30.300 0.026 0.000 1.027 52 R HN 0.326 nan 8.270 nan 0.000 0.465 53 G N 0.456 109.265 108.800 0.015 0.000 2.189 53 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 53 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 53 G C -0.281 174.594 174.900 -0.042 0.000 0.975 53 G CA 0.847 45.949 45.100 0.004 0.000 0.644 53 G HN 0.694 nan 8.290 nan 0.000 0.537 54 Q N -0.590 119.172 119.800 -0.063 0.000 2.399 54 Q HA 0.843 5.183 4.340 0.000 0.000 0.276 54 Q C -0.176 175.721 176.000 -0.171 0.000 1.098 54 Q CA -0.205 55.458 55.803 -0.232 0.000 0.827 54 Q CB 2.399 31.004 28.738 -0.223 0.000 1.386 54 Q HN 1.111 nan 8.270 nan 0.000 0.443 55 A N 0.816 123.422 122.820 -0.356 0.000 2.594 55 A HA 0.773 5.094 4.320 0.000 0.000 0.295 55 A C -1.924 175.472 177.584 -0.312 0.000 1.071 55 A CA -0.588 51.365 52.037 -0.139 0.000 0.685 55 A CB 1.080 20.039 19.000 -0.069 0.000 1.285 55 A HN 0.540 nan 8.150 nan 0.000 0.405 56 F N 1.202 121.108 119.950 -0.074 0.000 2.382 56 F HA 0.484 5.011 4.527 0.000 0.000 0.361 56 F C 0.047 175.787 175.800 -0.099 0.000 1.109 56 F CA -0.602 57.375 58.000 -0.038 0.000 1.031 56 F CB 2.062 41.081 39.000 0.032 0.000 1.234 56 F HN 0.276 nan 8.300 nan 0.000 0.445 57 V N 5.440 125.307 119.914 -0.078 0.000 2.406 57 V HA 0.315 4.435 4.120 0.000 0.000 0.272 57 V C 0.261 176.242 176.094 -0.188 0.000 1.043 57 V CA -0.536 61.617 62.300 -0.245 0.000 0.915 57 V CB 1.222 32.718 31.823 -0.545 0.000 0.988 57 V HN 0.488 nan 8.190 nan 0.000 0.466 58 I N 5.917 126.374 120.570 -0.187 0.000 2.330 58 I HA 0.381 4.551 4.170 0.000 0.000 0.286 58 I C -0.442 175.601 176.117 -0.123 0.000 1.025 58 I CA -0.069 61.198 61.300 -0.054 0.000 1.197 58 I CB 0.531 38.541 38.000 0.015 0.000 1.358 58 I HN 0.388 nan 8.210 nan 0.000 0.467 59 F N 5.101 125.114 119.950 0.104 0.000 2.371 59 F HA 0.278 4.805 4.527 0.000 0.000 0.329 59 F C 1.577 177.493 175.800 0.193 0.000 1.107 59 F CA -0.319 57.752 58.000 0.119 0.000 1.137 59 F CB 1.056 40.108 39.000 0.088 0.000 1.214 59 F HN 0.408 nan 8.300 nan 0.000 0.536 60 K N 0.564 121.185 120.400 0.367 0.000 2.062 60 K HA -0.029 4.292 4.320 0.000 0.000 0.205 60 K C -0.286 176.552 176.600 0.397 0.000 1.051 60 K CA 1.247 57.715 56.287 0.300 0.000 0.941 60 K CB 0.141 32.758 32.500 0.195 0.000 0.719 60 K HN 0.649 nan 8.250 nan 0.000 0.440 61 E N 0.241 120.599 120.200 0.263 0.000 2.187 61 E HA 0.080 4.430 4.350 0.000 0.000 0.268 61 E C 0.721 177.263 176.600 -0.097 0.000 0.896 61 E CA -0.465 55.983 56.400 0.079 0.000 0.766 61 E CB 2.256 31.991 29.700 0.058 0.000 1.142 61 E HN -0.151 nan 8.360 nan 0.000 0.408 62 V N 2.174 121.861 119.914 -0.379 0.000 2.439 62 V HA -0.333 3.787 4.120 0.000 0.000 0.253 62 V C 2.205 178.202 176.094 -0.161 0.000 1.074 62 V CA 2.528 64.630 62.300 -0.331 0.000 1.076 62 V CB -0.854 30.736 31.823 -0.388 0.000 0.664 62 V HN 0.762 nan 8.190 nan 0.000 0.461 63 S N -0.210 115.412 115.700 -0.129 0.000 2.382 63 S HA -0.212 4.258 4.470 0.000 0.000 0.228 63 S C 2.042 176.551 174.600 -0.151 0.000 1.027 63 S CA 1.619 59.761 58.200 -0.097 0.000 0.991 63 S CB -0.582 62.584 63.200 -0.058 0.000 0.823 63 S HN 0.557 nan 8.310 nan 0.000 0.469 64 S N 2.708 118.287 115.700 -0.202 0.000 2.348 64 S HA 0.034 4.504 4.470 0.000 0.000 0.221 64 S C 2.437 176.536 174.600 -0.836 0.000 1.033 64 S CA 1.079 59.038 58.200 -0.403 0.000 1.010 64 S CB -1.023 61.973 63.200 -0.340 0.000 0.891 64 S HN 0.769 nan 8.310 nan 0.000 0.442 65 A N 1.573 123.945 122.820 -0.747 0.000 1.873 65 A HA -0.197 4.123 4.320 0.000 0.000 0.218 65 A C 2.364 179.721 177.584 -0.377 0.000 1.193 65 A CA 2.390 54.091 52.037 -0.560 0.000 0.629 65 A CB -1.667 17.351 19.000 0.030 0.000 0.826 65 A HN 0.486 nan 8.150 nan 0.000 0.447 66 T N 0.188 114.657 114.554 -0.141 0.000 2.635 66 T HA -0.203 4.147 4.350 0.000 0.000 0.267 66 T C 1.881 176.437 174.700 -0.241 0.000 1.040 66 T CA 1.914 63.965 62.100 -0.083 0.000 1.156 66 T CB -0.568 68.323 68.868 0.039 0.000 0.863 66 T HN 0.603 nan 8.240 nan 0.000 0.430 67 N N 0.997 119.536 118.700 -0.267 0.000 2.043 67 N HA -0.049 4.691 4.740 0.000 0.000 0.193 67 N C 2.060 177.185 175.510 -0.641 0.000 1.037 67 N CA 1.461 54.345 53.050 -0.276 0.000 0.851 67 N CB -0.566 37.876 38.487 -0.075 0.000 1.027 67 N HN 0.411 nan 8.380 nan 0.000 0.422 68 A N 0.545 122.734 122.820 -1.051 0.000 1.892 68 A HA -0.170 4.151 4.320 0.000 0.000 0.218 68 A C 2.131 179.360 177.584 -0.592 0.000 1.188 68 A CA 1.473 52.716 52.037 -1.323 0.000 0.631 68 A CB -1.024 17.510 19.000 -0.777 0.000 0.822 68 A HN 0.330 nan 8.150 nan 0.000 0.447 69 L N -0.136 120.813 121.223 -0.457 0.000 2.012 69 L HA -0.176 4.164 4.340 0.000 0.000 0.210 69 L C 2.431 179.146 176.870 -0.259 0.000 1.073 69 L CA 2.268 56.896 54.840 -0.354 0.000 0.748 69 L CB -0.729 41.014 42.059 -0.528 0.000 0.891 69 L HN 0.397 nan 8.230 nan 0.000 0.431 70 R N -1.081 119.270 120.500 -0.247 0.000 2.073 70 R HA -0.040 4.300 4.340 0.000 0.000 0.229 70 R C 2.167 178.400 176.300 -0.112 0.000 1.120 70 R CA 1.445 57.457 56.100 -0.147 0.000 0.967 70 R CB -0.420 29.815 30.300 -0.108 0.000 0.862 70 R HN 0.406 nan 8.270 nan 0.000 0.436 71 S N 0.282 115.887 115.700 -0.159 0.000 2.406 71 S HA 0.036 4.506 4.470 0.000 0.000 0.228 71 S C 1.508 176.082 174.600 -0.044 0.000 1.020 71 S CA 0.884 59.051 58.200 -0.056 0.000 0.965 71 S CB 0.201 63.452 63.200 0.086 0.000 0.798 71 S HN 0.181 nan 8.310 nan 0.000 0.488 72 M N 0.888 120.421 119.600 -0.111 0.000 2.356 72 M HA 0.319 4.799 4.480 0.000 0.000 0.262 72 M C 0.301 176.631 176.300 0.050 0.000 1.097 72 M CA -0.071 55.191 55.300 -0.064 0.000 0.991 72 M CB -0.946 31.556 32.600 -0.163 0.000 1.450 72 M HN 0.173 nan 8.290 nan 0.000 0.495 73 Q N 1.294 121.104 119.800 0.016 0.000 2.300 73 Q HA 0.366 4.706 4.340 0.000 0.000 0.280 73 Q C 1.184 177.229 176.000 0.074 0.000 1.033 73 Q CA 1.733 57.553 55.803 0.029 0.000 0.903 73 Q CB 0.265 28.995 28.738 -0.013 0.000 1.195 73 Q HN 0.675 nan 8.270 nan 0.000 0.386 74 G N 3.526 112.376 108.800 0.084 0.000 2.162 74 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 74 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 74 G C -0.199 174.769 174.900 0.115 0.000 0.976 74 G CA 0.118 45.266 45.100 0.081 0.000 0.655 74 G HN 0.660 nan 8.290 nan 0.000 0.533 75 F N 2.546 122.500 119.950 0.006 0.000 2.543 75 F HA 0.524 5.051 4.527 0.000 0.000 0.375 75 F C -1.738 174.095 175.800 0.056 0.000 1.075 75 F CA -2.273 55.731 58.000 0.006 0.000 1.225 75 F CB 0.855 39.827 39.000 -0.047 0.000 1.099 75 F HN -0.056 nan 8.300 nan 0.000 0.561 76 P HA 0.069 nan 4.420 nan 0.000 0.270 76 P C -1.356 175.711 177.300 -0.389 0.000 1.242 76 P CA 0.443 63.303 63.100 -0.401 0.000 0.768 76 P CB 0.106 31.571 31.700 -0.391 0.000 0.820 77 F N 4.940 124.769 119.950 -0.201 0.000 2.562 77 F HA 0.336 4.863 4.527 0.000 0.000 0.319 77 F C -0.637 175.188 175.800 0.042 0.000 1.154 77 F CA -0.814 57.142 58.000 -0.073 0.000 0.931 77 F CB 0.840 39.931 39.000 0.151 0.000 1.198 77 F HN 0.254 nan 8.300 nan 0.000 0.444 78 Y N 5.686 125.787 120.300 -0.333 0.000 3.078 78 Y HA -0.286 4.264 4.550 0.000 0.000 0.202 78 Y C 0.925 176.758 175.900 -0.111 0.000 1.322 78 Y CA 1.176 59.115 58.100 -0.268 0.000 1.118 78 Y CB -1.579 36.686 38.460 -0.325 0.000 1.343 78 Y HN 0.790 nan 8.280 nan 0.000 0.499 79 D N -2.240 118.160 120.400 0.001 0.000 3.059 79 D HA -0.242 4.398 4.640 0.000 0.000 0.213 79 D C 0.149 176.462 176.300 0.022 0.000 1.144 79 D CA 1.646 55.646 54.000 -0.000 0.000 0.975 79 D CB -0.519 40.287 40.800 0.009 0.000 1.125 79 D HN 0.582 nan 8.370 nan 0.000 0.412 80 K N -0.035 120.403 120.400 0.064 0.000 2.422 80 K HA 0.485 4.805 4.320 0.000 0.000 0.251 80 K C -2.881 173.769 176.600 0.083 0.000 0.933 80 K CA -1.766 54.563 56.287 0.070 0.000 0.798 80 K CB 2.599 35.155 32.500 0.093 0.000 1.238 80 K HN -0.250 nan 8.250 nan 0.000 0.428 81 P HA 0.092 nan 4.420 nan 0.000 0.281 81 P C -0.641 176.712 177.300 0.089 0.000 1.286 81 P CA -0.210 62.922 63.100 0.053 0.000 0.772 81 P CB 0.499 32.216 31.700 0.028 0.000 0.862 82 M N 4.495 124.173 119.600 0.131 0.000 2.238 82 M HA 0.088 4.568 4.480 0.000 0.000 0.350 82 M C 0.233 176.578 176.300 0.075 0.000 1.321 82 M CA 0.129 55.505 55.300 0.126 0.000 1.097 82 M CB 0.246 32.947 32.600 0.169 0.000 1.713 82 M HN 0.187 nan 8.290 nan 0.000 0.455 83 R N 6.131 126.652 120.500 0.035 0.000 2.310 83 R HA 0.612 4.952 4.340 0.000 0.000 0.324 83 R C -1.746 174.542 176.300 -0.020 0.000 0.955 83 R CA -0.457 55.652 56.100 0.015 0.000 0.830 83 R CB 0.747 31.060 30.300 0.022 0.000 1.154 83 R HN 0.813 nan 8.270 nan 0.000 0.458 84 I N 3.210 123.763 120.570 -0.027 0.000 2.562 84 I HA 0.414 4.585 4.170 0.000 0.000 0.301 84 I C -0.040 176.032 176.117 -0.076 0.000 1.003 84 I CA -0.795 60.461 61.300 -0.074 0.000 1.127 84 I CB 2.143 40.085 38.000 -0.096 0.000 1.304 84 I HN 0.623 nan 8.210 nan 0.000 0.446 85 Q N 2.403 122.164 119.800 -0.065 0.000 2.626 85 Q HA 0.466 4.806 4.340 0.000 0.000 0.300 85 Q C -1.746 174.208 176.000 -0.078 0.000 0.988 85 Q CA -0.938 54.827 55.803 -0.063 0.000 0.761 85 Q CB 2.550 31.328 28.738 0.066 0.000 1.494 85 Q HN 0.356 nan 8.270 nan 0.000 0.439 86 Y N 0.305 120.615 120.300 0.016 0.000 2.316 86 Y HA 0.498 5.048 4.550 0.000 0.000 0.324 86 Y C 0.318 176.241 175.900 0.038 0.000 1.267 86 Y CA -0.415 57.698 58.100 0.022 0.000 1.311 86 Y CB 1.009 39.472 38.460 0.005 0.000 1.267 86 Y HN 0.637 nan 8.280 nan 0.000 0.516 87 A N 2.661 125.642 122.820 0.269 0.000 2.401 87 A HA 0.189 4.509 4.320 0.000 0.000 0.259 87 A C 1.195 178.859 177.584 0.134 0.000 1.103 87 A CA -0.505 51.657 52.037 0.209 0.000 0.789 87 A CB 0.238 19.431 19.000 0.321 0.000 1.035 87 A HN 0.981 nan 8.150 nan 0.000 0.491 88 K N 0.085 120.523 120.400 0.063 0.000 2.160 88 K HA -0.126 4.194 4.320 0.000 0.000 0.206 88 K C 0.898 177.525 176.600 0.045 0.000 1.047 88 K CA 1.922 58.227 56.287 0.030 0.000 0.930 88 K CB -0.215 32.281 32.500 -0.006 0.000 0.720 88 K HN 0.941 nan 8.250 nan 0.000 0.450 89 T N -1.916 112.682 114.554 0.074 0.000 2.816 89 T HA 0.205 4.555 4.350 0.000 0.000 0.299 89 T C -1.199 173.547 174.700 0.077 0.000 1.230 89 T CA -1.232 60.901 62.100 0.055 0.000 1.007 89 T CB 1.867 70.754 68.868 0.031 0.000 1.289 89 T HN -0.215 nan 8.240 nan 0.000 0.508 90 D N 1.660 122.092 120.400 0.053 0.000 2.382 90 D HA 0.426 5.066 4.640 0.000 0.000 0.240 90 D C 0.248 176.566 176.300 0.030 0.000 1.146 90 D CA 0.155 54.187 54.000 0.054 0.000 0.897 90 D CB 0.863 41.677 40.800 0.023 0.000 1.197 90 D HN 0.555 nan 8.370 nan 0.000 0.432 91 S N 0.667 116.384 115.700 0.029 0.000 2.632 91 S HA 0.066 4.536 4.470 0.000 0.000 0.271 91 S C 0.797 175.377 174.600 -0.034 0.000 1.260 91 S CA -0.782 57.411 58.200 -0.011 0.000 1.010 91 S CB 1.050 64.254 63.200 0.007 0.000 0.965 91 S HN 0.321 nan 8.310 nan 0.000 0.534 92 D N 1.584 121.954 120.400 -0.049 0.000 2.149 92 D HA -0.132 4.508 4.640 0.000 0.000 0.198 92 D C 2.026 178.300 176.300 -0.044 0.000 0.990 92 D CA 0.941 54.914 54.000 -0.045 0.000 0.839 92 D CB -0.245 40.526 40.800 -0.047 0.000 0.948 92 D HN 0.495 nan 8.370 nan 0.000 0.460 93 I N -0.135 120.410 120.570 -0.043 0.000 2.264 93 I HA -0.214 3.956 4.170 0.000 0.000 0.248 93 I C 2.099 178.180 176.117 -0.061 0.000 1.111 93 I CA 1.009 62.284 61.300 -0.041 0.000 1.382 93 I CB -1.228 36.753 38.000 -0.030 0.000 1.060 93 I HN 0.006 nan 8.210 nan 0.000 0.418 94 I N 1.632 122.153 120.570 -0.082 0.000 2.500 94 I HA -0.059 4.111 4.170 0.000 0.000 0.252 94 I C 2.848 178.893 176.117 -0.120 0.000 1.142 94 I CA 1.229 62.436 61.300 -0.155 0.000 1.451 94 I CB -1.280 36.594 38.000 -0.210 0.000 1.093 94 I HN 0.188 nan 8.210 nan 0.000 0.430 95 A N 0.999 123.775 122.820 -0.073 0.000 1.898 95 A HA -0.174 4.146 4.320 0.000 0.000 0.216 95 A C 2.116 179.674 177.584 -0.044 0.000 1.181 95 A CA 1.099 53.106 52.037 -0.051 0.000 0.620 95 A CB -0.511 18.467 19.000 -0.036 0.000 0.819 95 A HN 0.321 nan 8.150 nan 0.000 0.442 96 K N -1.065 119.310 120.400 -0.041 0.000 2.589 96 K HA -0.048 4.272 4.320 0.000 0.000 0.195 96 K C 1.008 177.589 176.600 -0.031 0.000 1.040 96 K CA 0.912 57.180 56.287 -0.032 0.000 0.950 96 K CB -0.256 32.227 32.500 -0.029 0.000 0.781 96 K HN 0.601 nan 8.250 nan 0.000 0.486 97 M N -0.493 119.082 119.600 -0.043 0.000 3.105 97 M HA 0.125 4.605 4.480 0.000 0.000 0.157 97 M C 0.903 177.181 176.300 -0.036 0.000 1.882 97 M CA -0.062 55.215 55.300 -0.038 0.000 1.650 97 M CB -0.042 32.527 32.600 -0.051 0.000 0.973 97 M HN -0.151 nan 8.290 nan 0.000 0.629 98 K N 0.000 120.368 120.400 -0.053 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 98 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543