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 2sam_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFHLWKRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.248 177.300 -0.087 0.000 1.155 1 P CA 0.000 63.061 63.100 -0.064 0.000 0.800 1 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 2 Q N -0.085 119.618 119.800 -0.161 0.000 2.687 2 Q HA 0.564 4.909 4.340 0.009 0.000 0.295 2 Q C -1.916 173.925 176.000 -0.266 0.000 0.920 2 Q CA -0.662 55.061 55.803 -0.134 0.000 0.766 2 Q CB 1.132 29.778 28.738 -0.154 0.000 1.467 2 Q HN 0.277 nan 8.270 nan 0.000 0.415 3 F N 0.931 120.795 119.950 -0.144 0.000 2.450 3 F HA 0.487 4.993 4.527 -0.035 0.000 0.332 3 F C 0.424 176.104 175.800 -0.199 0.000 1.093 3 F CA -0.450 57.497 58.000 -0.088 0.000 1.003 3 F CB 1.314 40.284 39.000 -0.049 0.000 1.151 3 F HN 0.358 nan 8.300 nan 0.000 0.474 4 H N 3.891 123.060 119.070 0.165 0.000 2.457 4 H HA 0.350 4.940 4.556 0.058 0.000 0.335 4 H C 0.178 175.458 175.328 -0.080 0.000 1.115 4 H CA -0.414 55.660 56.048 0.044 0.000 1.219 4 H CB 2.088 31.965 29.762 0.192 0.000 1.471 4 H HN 0.588 nan 8.280 nan 0.000 0.491 5 L N 2.403 123.484 121.223 -0.237 0.000 2.715 5 L HA 0.056 4.401 4.340 0.009 0.000 0.238 5 L C 0.944 177.640 176.870 -0.290 0.000 1.212 5 L CA -0.022 54.681 54.840 -0.228 0.000 1.017 5 L CB -0.262 41.661 42.059 -0.226 0.000 1.269 5 L HN 0.607 nan 8.230 nan 0.000 0.452 6 W N 0.789 122.151 121.300 0.103 0.000 2.425 6 W HA -0.040 4.633 4.660 0.023 0.000 0.277 6 W C 1.503 178.055 176.519 0.055 0.000 1.231 6 W CA 0.396 57.781 57.345 0.065 0.000 1.248 6 W CB -0.045 29.447 29.460 0.054 0.000 1.117 6 W HN 0.051 nan 8.180 nan 0.000 0.568 7 K N 1.012 121.545 120.400 0.221 0.000 2.328 7 K HA 0.516 4.842 4.320 0.009 0.000 0.246 7 K C -0.171 176.481 176.600 0.087 0.000 0.955 7 K CA -1.123 55.254 56.287 0.150 0.000 0.817 7 K CB 0.521 33.118 32.500 0.162 0.000 1.208 7 K HN -0.014 nan 8.250 nan 0.000 0.432 8 R N 2.417 122.947 120.500 0.049 0.000 2.523 8 R HA 0.027 4.372 4.340 0.009 0.000 0.281 8 R C -1.894 174.407 176.300 0.001 0.000 0.969 8 R CA -0.871 55.231 56.100 0.004 0.000 1.093 8 R CB 0.196 30.493 30.300 -0.005 0.000 0.917 8 R HN 0.534 nan 8.270 nan 0.000 0.408 9 P HA 0.095 nan 4.420 nan 0.000 0.266 9 P C -0.854 176.312 177.300 -0.224 0.000 1.586 9 P CA -0.026 62.958 63.100 -0.193 0.000 1.088 9 P CB 0.712 32.115 31.700 -0.495 0.000 1.584 10 V N 4.897 124.781 119.914 -0.050 0.000 2.555 10 V HA 0.458 4.583 4.120 0.009 0.000 0.302 10 V C 0.635 176.738 176.094 0.016 0.000 1.038 10 V CA -0.624 61.639 62.300 -0.062 0.000 0.887 10 V CB 2.173 33.975 31.823 -0.035 0.000 0.991 10 V HN 0.395 nan 8.190 nan 0.000 0.434 11 V N 1.556 121.429 119.914 -0.069 0.000 3.158 11 V HA 0.730 4.856 4.120 0.009 0.000 0.311 11 V C -0.204 175.818 176.094 -0.120 0.000 1.181 11 V CA -0.782 61.500 62.300 -0.030 0.000 1.054 11 V CB 2.050 33.880 31.823 0.012 0.000 1.085 11 V HN 0.702 nan 8.190 nan 0.000 0.446 12 T N 1.772 116.271 114.554 -0.091 0.000 2.799 12 T HA 0.791 5.146 4.350 0.009 0.000 0.286 12 T C -0.034 174.562 174.700 -0.173 0.000 0.973 12 T CA 0.171 62.184 62.100 -0.145 0.000 1.035 12 T CB 1.226 70.028 68.868 -0.110 0.000 0.932 12 T HN 1.324 nan 8.240 nan 0.000 0.469 13 A N 2.873 125.551 122.820 -0.235 0.000 2.374 13 A HA 0.712 5.038 4.320 0.009 0.000 0.317 13 A C -1.132 176.275 177.584 -0.296 0.000 1.094 13 A CA -0.831 51.127 52.037 -0.132 0.000 0.765 13 A CB 0.756 19.782 19.000 0.044 0.000 1.268 13 A HN 0.955 nan 8.150 nan 0.000 0.438 14 H N 0.543 119.668 119.070 0.091 0.000 2.541 14 H HA 0.553 5.114 4.556 0.009 0.000 0.316 14 H C -0.812 174.561 175.328 0.076 0.000 1.043 14 H CA 0.001 56.087 56.048 0.064 0.000 1.232 14 H CB 1.172 30.961 29.762 0.045 0.000 1.406 14 H HN 0.474 nan 8.280 nan 0.000 0.469 15 I N 3.247 123.897 120.570 0.133 0.000 2.382 15 I HA 0.112 4.287 4.170 0.009 0.000 0.285 15 I C -0.164 175.992 176.117 0.065 0.000 1.007 15 I CA -0.543 60.813 61.300 0.094 0.000 1.142 15 I CB 1.271 39.320 38.000 0.082 0.000 1.289 15 I HN 0.696 nan 8.210 nan 0.000 0.453 16 E N 4.918 125.147 120.200 0.050 0.000 2.297 16 E HA -0.258 4.097 4.350 0.009 0.000 0.228 16 E C 1.139 177.763 176.600 0.041 0.000 1.213 16 E CA 1.037 57.453 56.400 0.026 0.000 0.712 16 E CB -1.259 28.436 29.700 -0.008 0.000 1.202 16 E HN 1.191 nan 8.360 nan 0.000 0.376 17 G N -0.267 108.577 108.800 0.073 0.000 2.302 17 G HA2 -0.405 3.560 3.960 0.009 0.000 0.263 17 G HA3 -0.405 3.560 3.960 0.009 0.000 0.263 17 G C 0.304 175.293 174.900 0.148 0.000 0.995 17 G CA 0.850 45.997 45.100 0.077 0.000 0.622 17 G HN 0.419 nan 8.290 nan 0.000 0.538 18 Q N 2.038 121.911 119.800 0.121 0.000 2.297 18 Q HA 0.390 4.736 4.340 0.009 0.000 0.267 18 Q C -2.209 173.863 176.000 0.121 0.000 1.006 18 Q CA -1.396 54.472 55.803 0.108 0.000 0.896 18 Q CB 1.275 30.040 28.738 0.046 0.000 1.186 18 Q HN 0.361 nan 8.270 nan 0.000 0.392 19 P HA 0.100 nan 4.420 nan 0.000 0.281 19 P C -0.984 176.255 177.300 -0.102 0.000 1.252 19 P CA -0.014 63.006 63.100 -0.134 0.000 0.778 19 P CB 1.191 32.880 31.700 -0.020 0.000 0.895 20 V N 3.176 122.998 119.914 -0.154 0.000 2.888 20 V HA 0.249 4.375 4.120 0.009 0.000 0.309 20 V C -0.538 175.468 176.094 -0.146 0.000 1.114 20 V CA -0.764 61.475 62.300 -0.101 0.000 0.940 20 V CB 2.390 34.184 31.823 -0.049 0.000 1.021 20 V HN 0.436 nan 8.190 nan 0.000 0.426 21 E N 3.923 124.051 120.200 -0.121 0.000 2.152 21 E HA 0.421 4.776 4.350 0.009 0.000 0.285 21 E C -0.700 175.792 176.600 -0.179 0.000 1.043 21 E CA -0.036 56.284 56.400 -0.134 0.000 0.839 21 E CB 1.679 31.328 29.700 -0.085 0.000 1.069 21 E HN 0.650 nan 8.360 nan 0.000 0.399 22 V N 1.341 121.084 119.914 -0.286 0.000 2.769 22 V HA 0.505 4.630 4.120 0.009 0.000 0.312 22 V C -0.521 175.383 176.094 -0.315 0.000 1.061 22 V CA -1.256 60.817 62.300 -0.378 0.000 0.931 22 V CB 1.771 33.072 31.823 -0.870 0.000 1.010 22 V HN 0.417 nan 8.190 nan 0.000 0.433 23 L N 4.676 125.763 121.223 -0.226 0.000 2.264 23 L HA 0.548 4.894 4.340 0.009 0.000 0.289 23 L C -0.322 176.441 176.870 -0.177 0.000 1.044 23 L CA -0.236 54.499 54.840 -0.176 0.000 0.807 23 L CB 0.711 42.707 42.059 -0.105 0.000 1.192 23 L HN 0.718 nan 8.230 nan 0.000 0.425 24 L N 5.259 126.348 121.223 -0.224 0.000 2.385 24 L HA 0.296 4.642 4.340 0.009 0.000 0.281 24 L C -0.226 176.567 176.870 -0.128 0.000 1.106 24 L CA -0.018 54.716 54.840 -0.176 0.000 0.856 24 L CB 0.299 42.168 42.059 -0.316 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 2.423 122.793 120.400 -0.051 0.000 2.446 25 D HA 0.075 4.721 4.640 0.009 0.000 0.251 25 D C 1.200 177.484 176.300 -0.027 0.000 1.137 25 D CA -0.416 53.558 54.000 -0.043 0.000 0.890 25 D CB 1.507 42.295 40.800 -0.020 0.000 1.071 25 D HN 0.597 nan 8.370 nan 0.000 0.528 26 T N 0.039 114.570 114.554 -0.038 0.000 3.077 26 T HA 0.006 4.362 4.350 0.009 0.000 0.269 26 T C 1.439 176.130 174.700 -0.014 0.000 1.146 26 T CA 0.644 62.730 62.100 -0.022 0.000 1.091 26 T CB 0.016 68.868 68.868 -0.025 0.000 0.892 26 T HN 0.321 nan 8.240 nan 0.000 0.533 27 G N 0.070 108.860 108.800 -0.016 0.000 3.337 27 G HA2 0.585 4.551 3.960 0.009 0.000 0.246 27 G HA3 0.585 4.551 3.960 0.009 0.000 0.246 27 G C 0.228 175.126 174.900 -0.003 0.000 1.131 27 G CA -0.037 45.056 45.100 -0.011 0.000 0.773 27 G HN 0.784 nan 8.290 nan 0.000 0.544 28 A N 0.090 122.912 122.820 0.003 0.000 2.330 28 A HA 0.588 4.914 4.320 0.009 0.000 0.327 28 A C 0.499 178.089 177.584 0.010 0.000 1.155 28 A CA -0.538 51.505 52.037 0.011 0.000 0.803 28 A CB 1.178 20.190 19.000 0.021 0.000 1.208 28 A HN 0.041 nan 8.150 nan 0.000 0.477 29 D N 0.651 121.056 120.400 0.009 0.000 2.213 29 D HA -0.003 4.643 4.640 0.009 0.000 0.205 29 D C -0.246 176.056 176.300 0.004 0.000 0.961 29 D CA 1.199 55.201 54.000 0.005 0.000 0.853 29 D CB 0.297 41.099 40.800 0.003 0.000 0.967 29 D HN 0.582 nan 8.370 nan 0.000 0.496 30 D N -0.101 120.305 120.400 0.010 0.000 2.392 30 D HA 0.361 5.007 4.640 0.009 0.000 0.246 30 D C -0.361 175.953 176.300 0.023 0.000 1.013 30 D CA -0.370 53.636 54.000 0.010 0.000 0.993 30 D CB 1.758 42.567 40.800 0.014 0.000 1.219 30 D HN -0.268 nan 8.370 nan 0.000 0.538 31 S N 0.152 115.862 115.700 0.017 0.000 2.472 31 S HA 0.706 5.182 4.470 0.009 0.000 0.303 31 S C -0.166 174.478 174.600 0.072 0.000 1.099 31 S CA -0.738 57.496 58.200 0.057 0.000 1.077 31 S CB 1.222 64.406 63.200 -0.025 0.000 1.031 31 S HN 0.457 nan 8.310 nan 0.000 0.487 32 I N 2.151 122.783 120.570 0.103 0.000 2.610 32 I HA 0.688 4.863 4.170 0.009 0.000 0.289 32 I C -1.644 174.531 176.117 0.097 0.000 1.163 32 I CA -0.510 60.842 61.300 0.087 0.000 1.044 32 I CB 1.268 39.304 38.000 0.059 0.000 1.251 32 I HN 0.437 nan 8.210 nan 0.000 0.424 33 V N 5.456 125.427 119.914 0.095 0.000 3.046 33 V HA 0.738 4.863 4.120 0.009 0.000 0.316 33 V C -0.136 175.989 176.094 0.052 0.000 1.104 33 V CA -0.339 62.011 62.300 0.083 0.000 1.006 33 V CB 2.321 34.215 31.823 0.118 0.000 1.058 33 V HN 0.843 nan 8.190 nan 0.000 0.440 34 T N 0.400 114.973 114.554 0.032 0.000 2.865 34 T HA 0.602 4.957 4.350 0.009 0.000 0.294 34 T C 0.615 175.322 174.700 0.011 0.000 1.119 34 T CA 0.654 62.766 62.100 0.020 0.000 1.007 34 T CB 1.317 70.193 68.868 0.012 0.000 1.225 34 T HN 1.854 nan 8.240 nan 0.000 0.515 35 G N 1.244 110.048 108.800 0.006 0.000 2.166 35 G HA2 -0.199 3.767 3.960 0.009 0.000 0.260 35 G HA3 -0.199 3.767 3.960 0.009 0.000 0.260 35 G C -0.090 174.809 174.900 -0.002 0.000 0.986 35 G CA 0.568 45.668 45.100 0.001 0.000 0.683 35 G HN 0.702 nan 8.290 nan 0.000 0.527 36 I N 0.744 121.311 120.570 -0.005 0.000 2.525 36 I HA 0.700 4.876 4.170 0.009 0.000 0.301 36 I C 0.299 176.392 176.117 -0.040 0.000 0.992 36 I CA -0.212 61.077 61.300 -0.018 0.000 1.162 36 I CB 1.673 39.666 38.000 -0.012 0.000 1.332 36 I HN 0.362 nan 8.210 nan 0.000 0.458 37 E N 6.435 126.603 120.200 -0.054 0.000 2.151 37 E HA 0.591 4.947 4.350 0.009 0.000 0.275 37 E C -0.450 176.059 176.600 -0.152 0.000 0.936 37 E CA -0.359 55.998 56.400 -0.073 0.000 0.777 37 E CB 1.072 30.752 29.700 -0.034 0.000 1.108 37 E HN 0.743 nan 8.360 nan 0.000 0.401 38 L N 1.354 122.393 121.223 -0.306 0.000 3.016 38 L HA 0.555 4.901 4.340 0.009 0.000 0.267 38 L C 0.910 177.546 176.870 -0.391 0.000 1.182 38 L CA 0.351 54.885 54.840 -0.511 0.000 0.997 38 L CB 0.547 41.997 42.059 -1.015 0.000 1.354 38 L HN 0.993 nan 8.230 nan 0.000 0.569 39 G N 0.918 109.671 108.800 -0.077 0.000 2.357 39 G HA2 -0.041 3.924 3.960 0.009 0.000 0.643 39 G HA3 -0.041 3.924 3.960 0.009 0.000 0.643 39 G C -2.750 172.373 174.900 0.373 0.000 1.358 39 G CA -0.462 44.739 45.100 0.168 0.000 0.986 39 G HN -0.155 nan 8.290 nan 0.000 0.620 40 P HA 0.200 nan 4.420 nan 0.000 0.266 40 P C -0.006 177.294 177.300 -0.001 0.000 1.381 40 P CA 0.289 63.525 63.100 0.225 0.000 0.940 40 P CB 0.057 31.776 31.700 0.032 0.000 1.435 41 H N 0.885 120.116 119.070 0.268 0.000 2.652 41 H HA 0.249 4.810 4.556 0.009 0.000 0.233 41 H C -0.260 175.126 175.328 0.098 0.000 1.762 41 H CA -0.251 55.859 56.048 0.103 0.000 1.285 41 H CB -0.594 29.238 29.762 0.116 0.000 1.668 41 H HN 0.190 nan 8.280 nan 0.000 0.550 42 Y N -1.471 118.777 120.300 -0.087 0.000 2.602 42 Y HA 0.691 5.247 4.550 0.009 0.000 0.342 42 Y C -0.589 175.183 175.900 -0.213 0.000 1.029 42 Y CA -1.547 56.334 58.100 -0.365 0.000 1.080 42 Y CB 1.002 38.955 38.460 -0.844 0.000 1.284 42 Y HN 0.055 nan 8.280 nan 0.000 0.485 43 T N 1.310 115.825 114.554 -0.065 0.000 2.797 43 T HA 0.510 4.866 4.350 0.009 0.000 0.279 43 T C -3.009 171.756 174.700 0.108 0.000 0.991 43 T CA -2.132 59.941 62.100 -0.044 0.000 0.979 43 T CB 1.357 70.196 68.868 -0.049 0.000 0.943 43 T HN 0.418 nan 8.240 nan 0.000 0.444 44 P HA 0.329 nan 4.420 nan 0.000 0.271 44 P C -0.361 176.956 177.300 0.029 0.000 1.216 44 P CA -0.431 62.735 63.100 0.111 0.000 0.771 44 P CB 0.582 32.343 31.700 0.100 0.000 0.864 45 K N 2.383 122.787 120.400 0.007 0.000 2.439 45 K HA 0.650 4.975 4.320 0.009 0.000 0.260 45 K C -0.446 176.149 176.600 -0.007 0.000 1.032 45 K CA -0.818 55.464 56.287 -0.008 0.000 0.882 45 K CB 2.276 34.771 32.500 -0.008 0.000 1.420 45 K HN 0.455 nan 8.250 nan 0.000 0.455 46 I N -0.984 119.575 120.570 -0.019 0.000 2.499 46 I HA 0.487 4.663 4.170 0.009 0.000 0.288 46 I C -0.203 175.924 176.117 0.017 0.000 1.048 46 I CA -1.225 60.074 61.300 -0.001 0.000 1.062 46 I CB 1.689 39.631 38.000 -0.097 0.000 1.238 46 I HN 0.235 nan 8.210 nan 0.000 0.426 47 V N 1.635 121.588 119.914 0.066 0.000 2.680 47 V HA 0.965 5.091 4.120 0.009 0.000 0.309 47 V C 0.354 176.520 176.094 0.120 0.000 1.052 47 V CA -0.367 61.971 62.300 0.065 0.000 0.908 47 V CB 1.266 33.117 31.823 0.045 0.000 1.001 47 V HN 0.945 nan 8.190 nan 0.000 0.431 48 G N 1.197 110.063 108.800 0.109 0.000 2.412 48 G HA2 0.773 4.739 3.960 0.009 0.000 0.318 48 G HA3 0.773 4.739 3.960 0.009 0.000 0.318 48 G C -0.100 174.843 174.900 0.072 0.000 1.146 48 G CA -0.085 45.094 45.100 0.132 0.000 0.882 48 G HN 1.425 nan 8.290 nan 0.000 0.501 49 G N -0.427 108.408 108.800 0.057 0.000 2.911 49 G HA2 0.427 4.392 3.960 0.009 0.000 0.299 49 G HA3 0.427 4.392 3.960 0.009 0.000 0.299 49 G C 0.768 175.677 174.900 0.016 0.000 1.283 49 G CA -0.563 44.554 45.100 0.028 0.000 0.805 49 G HN 0.364 nan 8.290 nan 0.000 0.548 50 I N 1.141 121.712 120.570 0.003 0.000 2.069 50 I HA -0.131 4.044 4.170 0.009 0.000 0.237 50 I C 2.824 178.932 176.117 -0.016 0.000 1.053 50 I CA 2.393 63.690 61.300 -0.005 0.000 1.311 50 I CB -1.273 36.721 38.000 -0.010 0.000 1.030 50 I HN 0.573 nan 8.210 nan 0.000 0.398 51 G N -0.679 108.103 108.800 -0.029 0.000 2.848 51 G HA2 0.373 4.338 3.960 0.009 0.000 0.208 51 G HA3 0.373 4.338 3.960 0.009 0.000 0.208 51 G C 0.776 175.626 174.900 -0.083 0.000 1.152 51 G CA 0.754 45.824 45.100 -0.050 0.000 0.789 51 G HN 0.782 nan 8.290 nan 0.000 0.531 52 G N -0.587 108.169 108.800 -0.073 0.000 2.270 52 G HA2 0.372 4.338 3.960 0.009 0.000 0.268 52 G HA3 0.372 4.338 3.960 0.009 0.000 0.268 52 G C -0.640 174.218 174.900 -0.069 0.000 1.312 52 G CA -0.436 44.580 45.100 -0.141 0.000 1.050 52 G HN 0.823 nan 8.290 nan 0.000 0.474 53 F N -0.025 119.923 119.950 -0.003 0.000 2.575 53 F HA 0.917 5.449 4.527 0.008 0.000 0.330 53 F C 0.136 175.934 175.800 -0.004 0.000 1.056 53 F CA -1.669 56.329 58.000 -0.003 0.000 0.964 53 F CB 1.325 40.323 39.000 -0.003 0.000 1.258 53 F HN 0.785 nan 8.300 nan 0.000 0.484 54 I N -0.402 120.331 120.570 0.271 0.000 2.828 54 I HA 0.537 4.713 4.170 0.009 0.000 0.302 54 I C -1.191 175.030 176.117 0.174 0.000 1.101 54 I CA -1.246 60.160 61.300 0.176 0.000 1.031 54 I CB 2.060 40.103 38.000 0.073 0.000 1.231 54 I HN 0.453 nan 8.210 nan 0.000 0.427 55 N N 3.162 121.938 118.700 0.126 0.000 2.497 55 N HA 0.367 5.113 4.740 0.009 0.000 0.271 55 N C -0.228 175.299 175.510 0.029 0.000 1.142 55 N CA -0.003 53.089 53.050 0.069 0.000 0.965 55 N CB 1.341 39.859 38.487 0.053 0.000 1.077 55 N HN 0.892 nan 8.380 nan 0.000 0.462 56 T N -1.591 112.966 114.554 0.006 0.000 2.887 56 T HA 0.518 4.873 4.350 0.009 0.000 0.292 56 T C -0.404 174.251 174.700 -0.076 0.000 1.087 56 T CA -1.003 61.085 62.100 -0.021 0.000 1.009 56 T CB 1.861 70.730 68.868 0.002 0.000 1.203 56 T HN 0.200 nan 8.240 nan 0.000 0.518 57 K N 1.296 121.613 120.400 -0.139 0.000 2.367 57 K HA 0.327 4.652 4.320 0.009 0.000 0.263 57 K C -0.474 175.957 176.600 -0.283 0.000 1.000 57 K CA -0.490 55.604 56.287 -0.321 0.000 0.891 57 K CB 1.535 33.674 32.500 -0.602 0.000 1.117 57 K HN 0.645 nan 8.250 nan 0.000 0.443 58 E N 3.394 123.479 120.200 -0.192 0.000 2.229 58 E HA 0.115 4.471 4.350 0.009 0.000 0.283 58 E C -1.242 175.208 176.600 -0.251 0.000 1.030 58 E CA -0.445 55.874 56.400 -0.135 0.000 0.836 58 E CB 0.601 30.273 29.700 -0.047 0.000 1.068 58 E HN 0.363 nan 8.360 nan 0.000 0.401 59 Y N 3.126 123.476 120.300 0.083 0.000 2.364 59 Y HA 0.327 4.882 4.550 0.008 0.000 0.340 59 Y C 0.292 176.222 175.900 0.049 0.000 0.975 59 Y CA -0.732 57.422 58.100 0.090 0.000 1.089 59 Y CB 1.583 40.088 38.460 0.075 0.000 1.192 59 Y HN 0.288 nan 8.280 nan 0.000 0.454 60 K N 1.310 121.812 120.400 0.170 0.000 2.139 60 K HA 0.295 4.621 4.320 0.009 0.000 0.243 60 K C -0.257 176.391 176.600 0.080 0.000 0.983 60 K CA -1.048 55.294 56.287 0.092 0.000 0.890 60 K CB 0.986 33.516 32.500 0.050 0.000 1.090 60 K HN 0.696 nan 8.250 nan 0.000 0.445 61 N N -0.162 118.563 118.700 0.040 0.000 2.707 61 N HA -0.181 4.564 4.740 0.009 0.000 0.253 61 N C -0.671 174.854 175.510 0.024 0.000 0.998 61 N CA 0.180 53.244 53.050 0.022 0.000 0.751 61 N CB -1.069 37.427 38.487 0.015 0.000 0.920 61 N HN 0.186 nan 8.380 nan 0.000 0.539 62 V N -0.032 119.898 119.914 0.026 0.000 3.003 62 V HA 0.092 4.218 4.120 0.009 0.000 0.305 62 V C 0.938 177.032 176.094 -0.001 0.000 1.078 62 V CA -0.178 62.129 62.300 0.013 0.000 1.083 62 V CB 1.594 33.424 31.823 0.012 0.000 1.039 62 V HN 0.262 nan 8.190 nan 0.000 0.481 63 E N 2.563 122.765 120.200 0.004 0.000 2.156 63 E HA 0.603 4.959 4.350 0.009 0.000 0.279 63 E C -1.407 175.210 176.600 0.029 0.000 0.965 63 E CA -0.460 55.948 56.400 0.012 0.000 0.789 63 E CB 1.110 30.820 29.700 0.016 0.000 1.098 63 E HN 0.531 nan 8.360 nan 0.000 0.397 64 I N 3.537 124.128 120.570 0.034 0.000 2.534 64 I HA 0.226 4.402 4.170 0.009 0.000 0.288 64 I C -0.635 175.540 176.117 0.096 0.000 1.077 64 I CA -0.539 60.802 61.300 0.068 0.000 1.051 64 I CB 2.109 40.113 38.000 0.006 0.000 1.234 64 I HN 0.486 nan 8.210 nan 0.000 0.425 65 E N 6.535 126.825 120.200 0.151 0.000 2.176 65 E HA 0.730 5.086 4.350 0.009 0.000 0.267 65 E C -1.888 174.824 176.600 0.186 0.000 0.893 65 E CA -0.614 55.880 56.400 0.157 0.000 0.761 65 E CB 2.539 32.344 29.700 0.174 0.000 1.133 65 E HN 0.444 nan 8.360 nan 0.000 0.409 66 V N 5.815 125.825 119.914 0.161 0.000 2.950 66 V HA 0.203 4.328 4.120 0.009 0.000 0.295 66 V C -0.394 175.780 176.094 0.133 0.000 1.297 66 V CA -0.557 61.840 62.300 0.161 0.000 0.962 66 V CB 1.474 33.449 31.823 0.253 0.000 1.081 66 V HN 0.997 nan 8.190 nan 0.000 0.432 67 L N 5.996 127.289 121.223 0.116 0.000 3.742 67 L HA -0.191 4.154 4.340 0.009 0.000 0.431 67 L C 1.292 178.208 176.870 0.076 0.000 1.220 67 L CA 1.039 55.938 54.840 0.099 0.000 0.863 67 L CB -1.352 40.781 42.059 0.123 0.000 1.751 67 L HN 1.669 nan 8.230 nan 0.000 0.922 68 G N -0.212 108.631 108.800 0.073 0.000 2.221 68 G HA2 -0.297 3.668 3.960 0.009 0.000 0.265 68 G HA3 -0.297 3.668 3.960 0.009 0.000 0.265 68 G C 0.173 175.106 174.900 0.055 0.000 1.041 68 G CA 0.811 45.946 45.100 0.057 0.000 0.807 68 G HN 0.700 nan 8.290 nan 0.000 0.502 69 K N -2.818 117.622 120.400 0.067 0.000 2.532 69 K HA 0.892 5.217 4.320 0.009 0.000 0.265 69 K C -0.710 175.927 176.600 0.063 0.000 0.948 69 K CA -0.502 55.819 56.287 0.056 0.000 0.842 69 K CB 1.363 33.895 32.500 0.052 0.000 1.392 69 K HN 0.926 nan 8.250 nan 0.000 0.436 70 R N 1.840 122.368 120.500 0.046 0.000 2.409 70 R HA 0.671 5.017 4.340 0.009 0.000 0.313 70 R C -0.092 176.224 176.300 0.028 0.000 0.953 70 R CA -0.696 55.429 56.100 0.042 0.000 0.849 70 R CB -0.076 30.243 30.300 0.033 0.000 1.171 70 R HN 0.800 nan 8.270 nan 0.000 0.458 71 I N -2.749 117.834 120.570 0.023 0.000 3.108 71 I HA 0.985 5.161 4.170 0.009 0.000 0.312 71 I C 0.097 176.210 176.117 -0.006 0.000 1.095 71 I CA -1.404 59.899 61.300 0.005 0.000 1.000 71 I CB 2.488 40.485 38.000 -0.006 0.000 1.229 71 I HN 0.637 nan 8.210 nan 0.000 0.454 72 K N 1.420 121.811 120.400 -0.015 0.000 2.316 72 K HA 0.930 5.255 4.320 0.009 0.000 0.251 72 K C -0.507 176.072 176.600 -0.035 0.000 0.934 72 K CA -0.231 56.045 56.287 -0.018 0.000 0.802 72 K CB 1.434 33.929 32.500 -0.007 0.000 1.171 72 K HN 1.376 nan 8.250 nan 0.000 0.426 73 G N -0.192 108.581 108.800 -0.046 0.000 2.606 73 G HA2 0.550 4.515 3.960 0.009 0.000 0.300 73 G HA3 0.550 4.515 3.960 0.009 0.000 0.300 73 G C -0.780 174.098 174.900 -0.038 0.000 1.360 73 G CA -0.258 44.809 45.100 -0.056 0.000 0.783 73 G HN 0.675 nan 8.290 nan 0.000 0.484 74 T N 1.279 115.813 114.554 -0.033 0.000 2.869 74 T HA 0.562 4.918 4.350 0.009 0.000 0.295 74 T C 0.016 174.707 174.700 -0.015 0.000 0.987 74 T CA 0.095 62.195 62.100 0.001 0.000 1.109 74 T CB 0.723 69.591 68.868 0.001 0.000 0.932 74 T HN 0.296 nan 8.240 nan 0.000 0.518 75 I N 3.074 123.671 120.570 0.046 0.000 2.689 75 I HA 0.460 4.636 4.170 0.009 0.000 0.299 75 I C -0.126 176.074 176.117 0.138 0.000 1.059 75 I CA -0.895 60.437 61.300 0.053 0.000 1.055 75 I CB 2.143 40.173 38.000 0.050 0.000 1.243 75 I HN 0.541 nan 8.210 nan 0.000 0.425 76 M N 3.779 123.447 119.600 0.112 0.000 2.598 76 M HA 0.487 4.972 4.480 0.009 0.000 0.317 76 M C -0.193 176.190 176.300 0.137 0.000 1.179 76 M CA -0.668 54.702 55.300 0.117 0.000 0.936 76 M CB 2.511 35.142 32.600 0.052 0.000 1.713 76 M HN 0.643 nan 8.290 nan 0.000 0.460 77 T N -1.034 113.607 114.554 0.145 0.000 2.908 77 T HA 0.968 5.324 4.350 0.009 0.000 0.290 77 T C -0.271 174.455 174.700 0.043 0.000 1.034 77 T CA -0.638 61.525 62.100 0.105 0.000 1.010 77 T CB 2.174 71.122 68.868 0.133 0.000 1.068 77 T HN 1.025 nan 8.240 nan 0.000 0.481 78 G N 0.501 109.319 108.800 0.030 0.000 2.328 78 G HA2 0.371 4.337 3.960 0.009 0.000 0.295 78 G HA3 0.371 4.337 3.960 0.009 0.000 0.295 78 G C -1.589 173.320 174.900 0.015 0.000 1.413 78 G CA -0.784 44.324 45.100 0.013 0.000 0.817 78 G HN 0.733 nan 8.290 nan 0.000 0.546 79 D N 0.642 121.048 120.400 0.010 0.000 2.767 79 D HA 0.370 5.015 4.640 0.009 0.000 0.231 79 D C 0.793 177.096 176.300 0.006 0.000 1.105 79 D CA 0.303 54.306 54.000 0.006 0.000 1.024 79 D CB -0.087 40.714 40.800 0.002 0.000 1.123 79 D HN 0.411 nan 8.370 nan 0.000 0.470 80 T N 0.783 115.344 114.554 0.010 0.000 2.909 80 T HA 0.271 4.627 4.350 0.009 0.000 0.289 80 T C -1.239 173.461 174.700 0.002 0.000 1.005 80 T CA -1.650 60.456 62.100 0.009 0.000 1.084 80 T CB 1.380 70.259 68.868 0.018 0.000 0.975 80 T HN 0.147 nan 8.240 nan 0.000 0.509 81 P HA 0.222 nan 4.420 nan 0.000 0.227 81 P C -0.016 177.278 177.300 -0.009 0.000 1.161 81 P CA 0.656 63.752 63.100 -0.007 0.000 0.788 81 P CB 0.382 32.076 31.700 -0.010 0.000 0.822 82 I N 0.000 120.566 120.570 -0.008 0.000 2.686 82 I HA 0.265 4.440 4.170 0.009 0.000 0.295 82 I C -0.481 175.631 176.117 -0.008 0.000 1.114 82 I CA -1.119 60.173 61.300 -0.014 0.000 1.038 82 I CB 2.073 40.061 38.000 -0.020 0.000 1.238 82 I HN -0.286 nan 8.210 nan 0.000 0.420 83 N N 6.806 125.495 118.700 -0.018 0.000 2.430 83 N HA 0.378 5.123 4.740 0.009 0.000 0.265 83 N C -0.627 174.875 175.510 -0.014 0.000 1.100 83 N CA -0.139 52.909 53.050 -0.004 0.000 0.961 83 N CB 1.160 39.631 38.487 -0.027 0.000 1.075 83 N HN 0.442 nan 8.380 nan 0.000 0.478 84 I N -1.367 119.233 120.570 0.050 0.000 2.646 84 I HA 0.553 4.728 4.170 0.009 0.000 0.299 84 I C -1.093 175.191 176.117 0.278 0.000 1.036 84 I CA -0.775 60.566 61.300 0.068 0.000 1.074 84 I CB 1.257 39.283 38.000 0.043 0.000 1.258 84 I HN 0.045 nan 8.210 nan 0.000 0.430 85 F N 3.638 123.565 119.950 -0.038 0.000 2.350 85 F HA 0.660 5.189 4.527 0.003 0.000 0.365 85 F C 1.137 176.916 175.800 -0.035 0.000 1.122 85 F CA -0.866 57.115 58.000 -0.031 0.000 1.139 85 F CB 1.067 40.045 39.000 -0.037 0.000 1.220 85 F HN 0.737 nan 8.300 nan 0.000 0.499 86 G N 3.481 112.354 108.800 0.122 0.000 2.570 86 G HA2 0.125 4.090 3.960 0.009 0.000 0.276 86 G HA3 0.125 4.090 3.960 0.009 0.000 0.276 86 G C 1.090 176.008 174.900 0.030 0.000 1.346 86 G CA -0.537 44.595 45.100 0.053 0.000 1.034 86 G HN 0.612 nan 8.290 nan 0.000 0.512 87 R N 0.171 120.678 120.500 0.012 0.000 2.189 87 R HA -0.109 4.237 4.340 0.009 0.000 0.223 87 R C 2.436 178.731 176.300 -0.008 0.000 1.092 87 R CA 1.180 57.282 56.100 0.004 0.000 0.989 87 R CB -0.136 30.165 30.300 0.002 0.000 0.876 87 R HN 0.701 nan 8.270 nan 0.000 0.457 88 N N 1.247 119.935 118.700 -0.020 0.000 2.084 88 N HA -0.197 4.548 4.740 0.009 0.000 0.190 88 N C 1.725 177.202 175.510 -0.057 0.000 1.030 88 N CA 1.505 54.534 53.050 -0.035 0.000 0.849 88 N CB -0.562 37.900 38.487 -0.042 0.000 1.012 88 N HN 0.242 nan 8.380 nan 0.000 0.423 89 L N 0.275 121.443 121.223 -0.091 0.000 2.127 89 L HA 0.105 4.451 4.340 0.009 0.000 0.203 89 L C 2.604 179.456 176.870 -0.030 0.000 1.080 89 L CA 0.393 55.160 54.840 -0.122 0.000 0.768 89 L CB -0.443 41.412 42.059 -0.340 0.000 0.924 89 L HN 0.058 nan 8.230 nan 0.000 0.444 90 L N 0.173 121.405 121.223 0.016 0.000 2.129 90 L HA -0.206 4.139 4.340 0.009 0.000 0.212 90 L C 2.807 179.692 176.870 0.025 0.000 1.087 90 L CA 1.941 56.805 54.840 0.039 0.000 0.757 90 L CB -1.256 40.821 42.059 0.031 0.000 0.896 90 L HN 0.498 nan 8.230 nan 0.000 0.434 91 T N -2.738 111.822 114.554 0.009 0.000 2.857 91 T HA -0.043 4.313 4.350 0.009 0.000 0.266 91 T C 2.002 176.706 174.700 0.006 0.000 1.048 91 T CA 0.799 62.904 62.100 0.007 0.000 1.139 91 T CB -0.263 68.605 68.868 0.001 0.000 0.874 91 T HN 0.301 nan 8.240 nan 0.000 0.455 92 A N 1.707 124.525 122.820 -0.003 0.000 1.972 92 A HA 0.210 4.536 4.320 0.009 0.000 0.219 92 A C 2.241 179.833 177.584 0.014 0.000 1.169 92 A CA 1.099 53.133 52.037 -0.004 0.000 0.635 92 A CB -0.791 18.195 19.000 -0.024 0.000 0.810 92 A HN 0.595 nan 8.150 nan 0.000 0.446 93 L N -1.175 120.066 121.223 0.029 0.000 2.592 93 L HA 0.249 4.595 4.340 0.009 0.000 0.227 93 L C 1.448 178.347 176.870 0.048 0.000 1.127 93 L CA 0.360 55.231 54.840 0.051 0.000 0.884 93 L CB -0.359 41.750 42.059 0.083 0.000 1.065 93 L HN 0.518 nan 8.230 nan 0.000 0.457 94 G N 0.794 109.615 108.800 0.035 0.000 2.198 94 G HA2 -0.286 3.680 3.960 0.009 0.000 0.257 94 G HA3 -0.286 3.680 3.960 0.009 0.000 0.257 94 G C 0.165 175.088 174.900 0.039 0.000 1.042 94 G CA -0.027 45.092 45.100 0.031 0.000 0.791 94 G HN 0.265 nan 8.290 nan 0.000 0.502 95 M N 1.147 120.772 119.600 0.043 0.000 2.233 95 M HA 0.480 4.965 4.480 0.009 0.000 0.355 95 M C 0.623 176.943 176.300 0.033 0.000 1.191 95 M CA -0.086 55.242 55.300 0.048 0.000 1.101 95 M CB 1.540 34.170 32.600 0.051 0.000 1.592 95 M HN 0.484 nan 8.290 nan 0.000 0.461 96 S N 2.595 118.316 115.700 0.034 0.000 2.600 96 S HA 0.721 5.197 4.470 0.009 0.000 0.300 96 S C -0.972 173.650 174.600 0.035 0.000 1.087 96 S CA -1.063 57.154 58.200 0.029 0.000 0.965 96 S CB 2.034 65.246 63.200 0.020 0.000 1.089 96 S HN 0.593 nan 8.310 nan 0.000 0.496 97 L N 2.446 123.697 121.223 0.047 0.000 2.265 97 L HA 0.599 4.944 4.340 0.009 0.000 0.288 97 L C -1.057 175.880 176.870 0.112 0.000 1.058 97 L CA -0.037 54.843 54.840 0.068 0.000 0.809 97 L CB 0.155 42.254 42.059 0.066 0.000 1.179 97 L HN 0.772 nan 8.230 nan 0.000 0.429 98 N N 4.384 123.144 118.700 0.101 0.000 2.272 98 N HA 0.778 5.524 4.740 0.009 0.000 0.305 98 N C -1.086 174.530 175.510 0.176 0.000 1.103 98 N CA -0.244 52.848 53.050 0.069 0.000 0.791 98 N CB 1.664 40.147 38.487 -0.008 0.000 1.356 98 N HN 0.440 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.950 119.950 -0.000 0.000 2.286 99 F HA 0.000 4.521 4.527 -0.009 0.000 0.279 99 F CA 0.000 58.004 58.000 0.006 0.000 1.383 99 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574