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 3npd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ASLKDFELSK XLEKVAKESS VGTPRAINED DATA SEQUENCE ILDQGYTVEG NQLINHLSVR ASHAERXRSN PDSVRSQLGD SVcSNTGYRQ DATA SEQUENCE LLARGAILTY SFTEYKTNQP VATERFDAGS cR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.936 174.900 0.060 0.000 0.946 0 G CA 0.000 45.128 45.100 0.047 0.000 0.502 21 S N 1.003 116.749 115.700 0.076 0.000 2.580 21 S HA 0.396 4.865 4.470 -0.001 0.000 0.266 21 S C 1.347 175.994 174.600 0.078 0.000 1.354 21 S CA 0.114 58.346 58.200 0.054 0.000 1.008 21 S CB 0.004 63.228 63.200 0.041 0.000 0.898 21 S HN 0.902 nan 8.310 nan 0.000 0.555 22 L N 0.900 122.147 121.223 0.039 0.000 1.990 22 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 22 L C 2.791 179.716 176.870 0.091 0.000 1.072 22 L CA 1.898 56.763 54.840 0.042 0.000 0.755 22 L CB -0.726 41.338 42.059 0.008 0.000 0.889 22 L HN 0.774 nan 8.230 nan 0.000 0.432 23 K N -0.340 120.100 120.400 0.066 0.000 2.097 23 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 23 K C 1.765 178.410 176.600 0.076 0.000 1.049 23 K CA 1.467 57.792 56.287 0.063 0.000 0.933 23 K CB -0.143 32.381 32.500 0.040 0.000 0.717 23 K HN 0.274 nan 8.250 nan 0.000 0.442 24 D N 0.323 120.773 120.400 0.084 0.000 2.097 24 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 24 D C 1.619 177.979 176.300 0.099 0.000 0.984 24 D CA 0.887 54.932 54.000 0.074 0.000 0.826 24 D CB -0.249 40.591 40.800 0.066 0.000 0.973 24 D HN 0.052 nan 8.370 nan 0.000 0.460 25 F N 1.710 121.660 119.950 0.000 0.000 2.134 25 F HA -0.139 4.387 4.527 -0.002 0.000 0.299 25 F C 2.309 178.109 175.800 0.000 0.000 1.097 25 F CA 1.496 59.496 58.000 0.000 0.000 1.264 25 F CB 0.003 39.004 39.000 0.001 0.000 1.001 25 F HN -0.088 nan 8.300 nan 0.000 0.479 26 E N 0.103 120.453 120.200 0.251 0.000 2.058 26 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 26 E C 2.234 178.853 176.600 0.031 0.000 0.997 26 E CA 1.490 57.974 56.400 0.140 0.000 0.801 26 E CB -0.413 29.353 29.700 0.111 0.000 0.746 26 E HN 0.419 nan 8.360 nan 0.000 0.450 27 L N 0.855 122.089 121.223 0.018 0.000 2.042 27 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 27 L C 2.283 179.118 176.870 -0.059 0.000 1.076 27 L CA 2.059 56.891 54.840 -0.013 0.000 0.749 27 L CB -0.631 41.425 42.059 -0.005 0.000 0.893 27 L HN 0.031 nan 8.230 nan 0.000 0.432 28 S N -0.652 114.980 115.700 -0.114 0.000 2.370 28 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 28 S C 1.122 175.609 174.600 -0.188 0.000 1.033 28 S CA 0.829 58.919 58.200 -0.183 0.000 1.011 28 S CB -0.354 62.660 63.200 -0.311 0.000 0.852 28 S HN 0.356 nan 8.310 nan 0.000 0.457 32 E N 1.656 121.819 120.200 -0.062 0.000 2.110 32 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 32 E C 1.601 178.178 176.600 -0.038 0.000 0.988 32 E CA 1.359 57.730 56.400 -0.049 0.000 0.804 32 E CB 0.138 29.801 29.700 -0.062 0.000 0.745 32 E HN 0.345 nan 8.360 nan 0.000 0.458 33 K N 0.346 120.723 120.400 -0.038 0.000 2.026 33 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 33 K C 2.234 178.806 176.600 -0.047 0.000 1.048 33 K CA 1.274 57.541 56.287 -0.032 0.000 0.929 33 K CB -0.211 32.274 32.500 -0.024 0.000 0.713 33 K HN 0.011 nan 8.250 nan 0.000 0.439 34 V N 1.663 121.541 119.914 -0.059 0.000 2.287 34 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 34 V C 2.456 178.455 176.094 -0.158 0.000 1.053 34 V CA 2.066 64.310 62.300 -0.095 0.000 1.027 34 V CB -0.820 30.956 31.823 -0.078 0.000 0.646 34 V HN 0.371 nan 8.190 nan 0.000 0.447 35 A N -0.327 122.422 122.820 -0.119 0.000 1.908 35 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 35 A C 2.311 179.880 177.584 -0.024 0.000 1.181 35 A CA 2.251 54.243 52.037 -0.075 0.000 0.627 35 A CB -0.475 18.545 19.000 0.033 0.000 0.818 35 A HN 0.560 nan 8.150 nan 0.000 0.445 36 K N -0.325 120.064 120.400 -0.019 0.000 2.026 36 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 36 K C 2.210 178.804 176.600 -0.011 0.000 1.048 36 K CA 1.597 57.883 56.287 -0.001 0.000 0.929 36 K CB -0.235 32.263 32.500 -0.004 0.000 0.713 36 K HN 0.844 nan 8.250 nan 0.000 0.439 37 E N 0.560 120.736 120.200 -0.041 0.000 2.077 37 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 37 E C 1.707 178.276 176.600 -0.051 0.000 0.989 37 E CA 1.537 57.912 56.400 -0.041 0.000 0.800 37 E CB -0.152 29.519 29.700 -0.049 0.000 0.746 37 E HN 0.006 nan 8.360 nan 0.000 0.452 38 S N 0.577 116.199 115.700 -0.130 0.000 2.453 38 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 38 S C 1.915 176.560 174.600 0.074 0.000 1.005 38 S CA 0.896 58.987 58.200 -0.180 0.000 0.949 38 S CB 0.045 62.805 63.200 -0.732 0.000 0.774 38 S HN 0.248 nan 8.310 nan 0.000 0.510 39 S N 0.975 116.753 115.700 0.130 0.000 2.527 39 S HA 0.121 4.590 4.470 -0.001 0.000 0.222 39 S C 0.663 175.330 174.600 0.111 0.000 0.985 39 S CA -0.039 58.282 58.200 0.202 0.000 0.921 39 S CB -0.034 63.275 63.200 0.181 0.000 0.772 39 S HN 0.241 nan 8.310 nan 0.000 0.529 40 V N 2.111 122.066 119.914 0.068 0.000 2.557 40 V HA 0.325 4.444 4.120 -0.001 0.000 0.301 40 V C 1.513 177.639 176.094 0.053 0.000 1.026 40 V CA 0.976 63.304 62.300 0.047 0.000 1.137 40 V CB -0.189 31.650 31.823 0.026 0.000 0.917 40 V HN 0.584 nan 8.190 nan 0.000 0.484 41 G N 3.624 112.451 108.800 0.045 0.000 2.176 41 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.253 41 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.253 41 G C 0.342 175.273 174.900 0.051 0.000 0.979 41 G CA 0.288 45.414 45.100 0.043 0.000 0.641 41 G HN 1.195 nan 8.290 nan 0.000 0.530 42 T N 0.148 114.739 114.554 0.063 0.000 2.922 42 T HA 0.684 5.034 4.350 -0.001 0.000 0.285 42 T C -1.647 173.079 174.700 0.044 0.000 1.005 42 T CA -0.981 61.155 62.100 0.060 0.000 1.061 42 T CB 2.265 71.180 68.868 0.079 0.000 1.007 42 T HN 0.269 nan 8.240 nan 0.000 0.502 43 P HA 0.350 nan 4.420 nan 0.000 0.271 43 P C -0.734 176.590 177.300 0.040 0.000 1.218 43 P CA -0.505 62.620 63.100 0.040 0.000 0.780 43 P CB 0.574 32.301 31.700 0.045 0.000 0.901 44 R N 0.509 121.033 120.500 0.039 0.000 2.707 44 R HA 0.768 5.108 4.340 -0.001 0.000 0.272 44 R C -1.162 175.154 176.300 0.026 0.000 1.011 44 R CA -1.190 54.929 56.100 0.032 0.000 0.893 44 R CB 1.087 31.409 30.300 0.036 0.000 1.233 44 R HN 0.351 nan 8.270 nan 0.000 0.464 45 A N 2.886 125.714 122.820 0.013 0.000 2.409 45 A HA 0.284 4.603 4.320 -0.001 0.000 0.267 45 A C 0.907 178.497 177.584 0.010 0.000 1.127 45 A CA -0.744 51.294 52.037 0.000 0.000 0.795 45 A CB 0.021 19.009 19.000 -0.020 0.000 1.061 45 A HN 0.702 nan 8.150 nan 0.000 0.502 46 I N 1.358 121.939 120.570 0.018 0.000 2.277 46 I HA -0.039 4.131 4.170 -0.001 0.000 0.243 46 I C 1.004 177.120 176.117 -0.001 0.000 1.094 46 I CA 1.548 62.863 61.300 0.025 0.000 1.393 46 I CB -1.309 36.723 38.000 0.054 0.000 1.078 46 I HN 0.948 nan 8.210 nan 0.000 0.417 47 N N -1.400 117.287 118.700 -0.022 0.000 3.344 47 N HA 0.089 4.829 4.740 -0.001 0.000 0.296 47 N C 0.353 175.823 175.510 -0.067 0.000 1.571 47 N CA -0.533 52.487 53.050 -0.050 0.000 0.844 47 N CB 0.465 38.907 38.487 -0.075 0.000 1.718 47 N HN -0.266 nan 8.380 nan 0.000 0.589 48 E N -0.432 119.719 120.200 -0.082 0.000 2.209 48 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 48 E C -0.124 176.409 176.600 -0.112 0.000 0.993 48 E CA 1.307 57.654 56.400 -0.089 0.000 0.819 48 E CB -0.197 29.456 29.700 -0.080 0.000 0.745 48 E HN 0.539 nan 8.360 nan 0.000 0.477 49 D N -0.631 119.698 120.400 -0.120 0.000 2.388 49 D HA 0.152 4.791 4.640 -0.001 0.000 0.208 49 D C 0.557 176.835 176.300 -0.036 0.000 1.035 49 D CA 0.149 54.090 54.000 -0.097 0.000 0.875 49 D CB 1.105 41.823 40.800 -0.137 0.000 0.984 49 D HN 0.123 nan 8.370 nan 0.000 0.508 50 I N 1.635 122.194 120.570 -0.018 0.000 2.436 50 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 50 I C -0.591 175.550 176.117 0.039 0.000 1.010 50 I CA -0.559 60.785 61.300 0.073 0.000 1.098 50 I CB 2.545 40.635 38.000 0.150 0.000 1.266 50 I HN -0.367 nan 8.210 nan 0.000 0.434 51 L N 5.143 126.399 121.223 0.054 0.000 2.282 51 L HA 0.347 4.686 4.340 -0.001 0.000 0.288 51 L C -0.240 176.661 176.870 0.050 0.000 1.033 51 L CA -0.597 54.269 54.840 0.045 0.000 0.807 51 L CB 1.321 43.415 42.059 0.059 0.000 1.209 51 L HN 0.527 nan 8.230 nan 0.000 0.423 52 D N 3.172 123.593 120.400 0.036 0.000 2.338 52 D HA 0.054 4.693 4.640 -0.001 0.000 0.255 52 D C 0.376 176.677 176.300 0.002 0.000 1.237 52 D CA 0.203 54.207 54.000 0.007 0.000 0.883 52 D CB 1.100 41.920 40.800 0.034 0.000 1.087 52 D HN 0.492 nan 8.370 nan 0.000 0.485 53 Q N 2.282 122.067 119.800 -0.026 0.000 2.280 53 Q HA 0.329 4.669 4.340 -0.001 0.000 0.201 53 Q C 1.042 177.028 176.000 -0.022 0.000 0.890 53 Q CA -0.044 55.754 55.803 -0.009 0.000 0.947 53 Q CB 0.704 29.442 28.738 0.001 0.000 1.081 53 Q HN 0.740 nan 8.270 nan 0.000 0.502 54 G N 0.572 109.326 108.800 -0.077 0.000 2.587 54 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.212 54 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.212 54 G C -1.286 173.490 174.900 -0.206 0.000 1.327 54 G CA -0.851 44.240 45.100 -0.014 0.000 0.898 54 G HN 0.178 nan 8.290 nan 0.000 0.551 55 Y N 0.162 120.512 120.300 0.083 0.000 2.512 55 Y HA 0.732 5.282 4.550 -0.001 0.000 0.348 55 Y C 0.899 176.852 175.900 0.087 0.000 0.990 55 Y CA 0.019 58.161 58.100 0.070 0.000 1.033 55 Y CB 2.613 41.071 38.460 -0.003 0.000 1.259 55 Y HN 1.115 nan 8.280 nan 0.000 0.461 56 T N -1.569 113.138 114.554 0.254 0.000 2.864 56 T HA 0.874 5.223 4.350 -0.001 0.000 0.289 56 T C -1.544 173.204 174.700 0.081 0.000 1.082 56 T CA -0.873 61.326 62.100 0.165 0.000 1.009 56 T CB 1.547 70.538 68.868 0.205 0.000 1.234 56 T HN 0.351 nan 8.240 nan 0.000 0.526 57 V N 1.398 121.330 119.914 0.030 0.000 2.588 57 V HA 0.619 4.738 4.120 -0.001 0.000 0.304 57 V C -1.030 175.046 176.094 -0.030 0.000 1.042 57 V CA -0.712 61.576 62.300 -0.021 0.000 0.877 57 V CB 1.825 33.618 31.823 -0.051 0.000 0.996 57 V HN 0.944 nan 8.190 nan 0.000 0.425 58 E N 3.182 123.357 120.200 -0.040 0.000 2.279 58 E HA 0.541 4.890 4.350 -0.001 0.000 0.252 58 E C 0.626 177.197 176.600 -0.049 0.000 0.894 58 E CA 0.460 56.837 56.400 -0.038 0.000 0.785 58 E CB 1.659 31.346 29.700 -0.022 0.000 1.237 58 E HN 0.948 nan 8.360 nan 0.000 0.418 59 G N 4.964 113.728 108.800 -0.060 0.000 2.596 59 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.304 59 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.304 59 G C 0.629 175.492 174.900 -0.062 0.000 1.189 59 G CA 0.622 45.689 45.100 -0.055 0.000 0.986 59 G HN 0.583 nan 8.290 nan 0.000 0.548 60 N N 1.607 120.281 118.700 -0.043 0.000 2.322 60 N HA 0.112 4.851 4.740 -0.001 0.000 0.194 60 N C 0.623 176.104 175.510 -0.048 0.000 1.126 60 N CA 0.758 53.784 53.050 -0.040 0.000 0.845 60 N CB 0.225 38.698 38.487 -0.023 0.000 0.976 60 N HN 0.793 nan 8.380 nan 0.000 0.475 61 Q N 0.690 120.456 119.800 -0.057 0.000 2.314 61 Q HA 0.307 4.647 4.340 -0.001 0.000 0.259 61 Q C -1.172 174.777 176.000 -0.085 0.000 0.951 61 Q CA -0.887 54.873 55.803 -0.073 0.000 0.909 61 Q CB 2.146 30.838 28.738 -0.076 0.000 1.236 61 Q HN 0.164 nan 8.270 nan 0.000 0.444 62 L N 4.886 126.045 121.223 -0.107 0.000 2.260 62 L HA 0.418 4.758 4.340 -0.001 0.000 0.289 62 L C -1.219 175.552 176.870 -0.164 0.000 1.057 62 L CA 0.146 54.924 54.840 -0.103 0.000 0.811 62 L CB 0.483 42.466 42.059 -0.126 0.000 1.184 62 L HN 0.530 nan 8.230 nan 0.000 0.429 63 I N 5.284 125.760 120.570 -0.157 0.000 2.362 63 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 63 I C -0.021 175.806 176.117 -0.484 0.000 0.994 63 I CA -0.340 60.737 61.300 -0.371 0.000 1.158 63 I CB 1.352 39.094 38.000 -0.431 0.000 1.315 63 I HN 0.634 nan 8.210 nan 0.000 0.451 64 N N 5.699 123.967 118.700 -0.720 0.000 2.422 64 N HA 0.248 4.987 4.740 -0.001 0.000 0.266 64 N C -0.849 174.225 175.510 -0.727 0.000 1.007 64 N CA -0.590 51.904 53.050 -0.926 0.000 0.941 64 N CB 0.663 38.586 38.487 -0.940 0.000 1.115 64 N HN 0.578 nan 8.380 nan 0.000 0.492 65 H N 3.796 122.601 119.070 -0.441 0.000 2.489 65 H HA 0.351 4.906 4.556 -0.001 0.000 0.322 65 H C -0.569 174.586 175.328 -0.288 0.000 1.091 65 H CA -0.229 55.640 56.048 -0.299 0.000 1.291 65 H CB 1.465 31.114 29.762 -0.188 0.000 1.436 65 H HN 0.389 nan 8.280 nan 0.000 0.480 66 L N 1.893 122.995 121.223 -0.202 0.000 2.422 66 L HA 0.259 4.598 4.340 -0.001 0.000 0.264 66 L C 0.117 177.016 176.870 0.049 0.000 0.984 66 L CA -0.680 54.083 54.840 -0.130 0.000 0.819 66 L CB 2.188 44.069 42.059 -0.296 0.000 1.330 66 L HN 0.584 nan 8.230 nan 0.000 0.410 67 S N 0.928 116.711 115.700 0.138 0.000 2.565 67 S HA 0.925 5.395 4.470 -0.001 0.000 0.290 67 S C -0.643 174.108 174.600 0.252 0.000 1.150 67 S CA -0.717 57.614 58.200 0.219 0.000 1.058 67 S CB 1.903 65.268 63.200 0.275 0.000 1.032 67 S HN 0.295 nan 8.310 nan 0.000 0.510 68 V N 2.289 122.363 119.914 0.267 0.000 2.638 68 V HA 0.481 4.601 4.120 -0.001 0.000 0.306 68 V C 0.136 176.349 176.094 0.199 0.000 1.052 68 V CA -0.966 61.477 62.300 0.239 0.000 0.885 68 V CB 1.696 33.665 31.823 0.244 0.000 0.999 68 V HN 0.932 nan 8.190 nan 0.000 0.424 69 R N 2.045 122.627 120.500 0.137 0.000 2.738 69 R HA 0.381 4.721 4.340 -0.001 0.000 0.268 69 R C 1.552 177.927 176.300 0.124 0.000 1.062 69 R CA 0.327 56.500 56.100 0.121 0.000 1.158 69 R CB 0.559 30.877 30.300 0.029 0.000 1.046 69 R HN 0.907 nan 8.270 nan 0.000 0.493 70 A N 1.554 124.440 122.820 0.110 0.000 1.892 70 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 70 A C 2.190 179.810 177.584 0.061 0.000 1.188 70 A CA 2.294 54.379 52.037 0.080 0.000 0.631 70 A CB -0.868 18.175 19.000 0.070 0.000 0.822 70 A HN 0.876 nan 8.150 nan 0.000 0.447 71 S N -0.875 114.865 115.700 0.066 0.000 2.353 71 S HA -0.289 4.181 4.470 -0.001 0.000 0.222 71 S C 1.965 176.613 174.600 0.080 0.000 1.035 71 S CA 1.733 59.969 58.200 0.060 0.000 1.025 71 S CB -0.870 62.365 63.200 0.058 0.000 0.902 71 S HN 0.727 nan 8.310 nan 0.000 0.440 72 H N 2.261 121.326 119.070 -0.007 0.000 2.423 72 H HA 0.294 4.850 4.556 -0.000 0.000 0.297 72 H C 2.205 177.513 175.328 -0.033 0.000 1.075 72 H CA 1.184 57.219 56.048 -0.023 0.000 1.342 72 H CB -0.843 28.906 29.762 -0.022 0.000 1.395 72 H HN 0.479 nan 8.280 nan 0.000 0.530 73 A N 0.893 123.691 122.820 -0.038 0.000 1.908 73 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 73 A C 2.280 179.795 177.584 -0.116 0.000 1.181 73 A CA 1.801 53.783 52.037 -0.091 0.000 0.627 73 A CB -0.299 18.706 19.000 0.008 0.000 0.818 73 A HN 0.476 nan 8.150 nan 0.000 0.445 74 E N 0.309 120.469 120.200 -0.067 0.000 2.077 74 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 74 E C 1.124 177.670 176.600 -0.091 0.000 0.989 74 E CA 0.430 56.795 56.400 -0.059 0.000 0.800 74 E CB -0.264 29.422 29.700 -0.024 0.000 0.746 74 E HN 0.586 nan 8.360 nan 0.000 0.452 78 S N 0.762 116.418 115.700 -0.074 0.000 2.453 78 S HA 0.023 4.492 4.470 -0.001 0.000 0.231 78 S C 0.826 175.395 174.600 -0.051 0.000 1.005 78 S CA 0.947 59.115 58.200 -0.053 0.000 0.949 78 S CB 0.040 63.212 63.200 -0.047 0.000 0.774 78 S HN 0.200 nan 8.310 nan 0.000 0.510 79 N N 1.078 119.739 118.700 -0.066 0.000 2.716 79 N HA 0.339 5.078 4.740 -0.001 0.000 0.245 79 N C -2.689 172.784 175.510 -0.063 0.000 1.495 79 N CA -1.649 51.368 53.050 -0.055 0.000 0.759 79 N CB 1.440 39.899 38.487 -0.048 0.000 1.261 79 N HN 0.046 nan 8.380 nan 0.000 0.515 80 P HA 0.019 nan 4.420 nan 0.000 0.221 80 P C 0.581 177.862 177.300 -0.032 0.000 1.150 80 P CA 0.892 63.958 63.100 -0.055 0.000 0.800 80 P CB 0.672 32.346 31.700 -0.044 0.000 0.787 81 D N -0.610 119.777 120.400 -0.022 0.000 2.144 81 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 81 D C 2.132 178.434 176.300 0.002 0.000 0.978 81 D CA 1.227 55.224 54.000 -0.005 0.000 0.833 81 D CB -0.722 40.075 40.800 -0.004 0.000 0.961 81 D HN 0.119 nan 8.370 nan 0.000 0.470 82 S N -0.061 115.632 115.700 -0.013 0.000 2.368 82 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 82 S C 2.175 176.765 174.600 -0.017 0.000 1.029 82 S CA 0.811 59.004 58.200 -0.012 0.000 0.988 82 S CB -0.271 62.916 63.200 -0.021 0.000 0.838 82 S HN 0.021 nan 8.310 nan 0.000 0.462 83 V N 2.427 122.315 119.914 -0.043 0.000 2.282 83 V HA -0.197 3.922 4.120 -0.001 0.000 0.249 83 V C 2.735 178.836 176.094 0.013 0.000 1.057 83 V CA 2.403 64.665 62.300 -0.064 0.000 1.032 83 V CB -0.816 30.919 31.823 -0.146 0.000 0.645 83 V HN 0.520 nan 8.190 nan 0.000 0.447 84 R N -0.257 120.279 120.500 0.059 0.000 2.081 84 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 84 R C 2.618 179.051 176.300 0.222 0.000 1.131 84 R CA 1.850 58.059 56.100 0.183 0.000 0.960 84 R CB -0.443 29.922 30.300 0.108 0.000 0.856 84 R HN 0.484 nan 8.270 nan 0.000 0.436 85 S N 0.069 115.836 115.700 0.111 0.000 2.368 85 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 85 S C 1.857 176.482 174.600 0.041 0.000 1.030 85 S CA 1.359 59.610 58.200 0.086 0.000 0.999 85 S CB -0.045 63.183 63.200 0.047 0.000 0.844 85 S HN 0.476 nan 8.310 nan 0.000 0.459 86 Q N 0.276 120.085 119.800 0.014 0.000 2.079 86 Q HA -0.011 4.328 4.340 -0.001 0.000 0.200 86 Q C 2.330 178.289 176.000 -0.067 0.000 0.974 86 Q CA 1.504 57.294 55.803 -0.023 0.000 0.840 86 Q CB -0.321 28.402 28.738 -0.025 0.000 0.898 86 Q HN 0.505 nan 8.270 nan 0.000 0.430 87 L N -0.000 121.181 121.223 -0.071 0.000 2.012 87 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 87 L C 2.440 179.045 176.870 -0.443 0.000 1.073 87 L CA 1.310 56.017 54.840 -0.222 0.000 0.748 87 L CB -0.938 41.058 42.059 -0.104 0.000 0.891 87 L HN 0.364 nan 8.230 nan 0.000 0.431 88 G N -0.451 108.125 108.800 -0.374 0.000 2.446 88 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 88 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 88 G C 1.160 175.918 174.900 -0.237 0.000 1.168 88 G CA 0.970 45.788 45.100 -0.469 0.000 0.771 88 G HN 0.301 nan 8.290 nan 0.000 0.551 89 D N 0.225 120.558 120.400 -0.112 0.000 2.116 89 D HA -0.124 4.516 4.640 -0.001 0.000 0.193 89 D C 2.685 178.939 176.300 -0.076 0.000 0.998 89 D CA 1.448 55.410 54.000 -0.065 0.000 0.836 89 D CB -0.414 40.364 40.800 -0.037 0.000 0.951 89 D HN 0.296 nan 8.370 nan 0.000 0.449 90 S N -0.307 115.333 115.700 -0.101 0.000 2.345 90 S HA -0.114 4.355 4.470 -0.001 0.000 0.220 90 S C 2.198 176.780 174.600 -0.030 0.000 1.031 90 S CA 1.070 59.231 58.200 -0.065 0.000 0.996 90 S CB -0.344 62.814 63.200 -0.070 0.000 0.882 90 S HN 0.040 nan 8.310 nan 0.000 0.445 91 V N 1.250 121.117 119.914 -0.079 0.000 2.287 91 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 91 V C 2.602 178.721 176.094 0.042 0.000 1.053 91 V CA 2.004 64.331 62.300 0.045 0.000 1.027 91 V CB -0.992 30.702 31.823 -0.216 0.000 0.646 91 V HN 0.681 nan 8.190 nan 0.000 0.447 92 c N -0.336 118.234 118.600 -0.050 0.000 2.456 92 c HA -0.009 4.560 4.570 -0.001 0.000 0.279 92 c C 2.561 176.658 174.090 0.011 0.000 1.427 92 c CA 0.913 57.241 56.329 -0.002 0.000 1.778 92 c CB -1.107 41.399 42.510 -0.006 0.000 1.842 92 c HN 0.560 nan 8.230 nan 0.000 0.531 93 S N 0.346 116.044 115.700 -0.003 0.000 2.554 93 S HA 0.063 4.532 4.470 -0.001 0.000 0.226 93 S C 0.316 174.903 174.600 -0.022 0.000 0.980 93 S CA -0.164 58.030 58.200 -0.010 0.000 0.939 93 S CB -0.347 62.843 63.200 -0.017 0.000 0.832 93 S HN 0.662 nan 8.310 nan 0.000 0.486 94 N N 2.119 120.808 118.700 -0.018 0.000 2.408 94 N HA 0.117 4.857 4.740 -0.001 0.000 0.257 94 N C 0.716 176.187 175.510 -0.066 0.000 1.064 94 N CA 0.289 53.283 53.050 -0.093 0.000 0.952 94 N CB 1.160 39.531 38.487 -0.194 0.000 1.093 94 N HN -0.016 nan 8.380 nan 0.000 0.490 95 T N 2.489 116.996 114.554 -0.078 0.000 2.720 95 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 95 T C 1.727 176.408 174.700 -0.032 0.000 1.037 95 T CA 1.697 63.772 62.100 -0.042 0.000 1.144 95 T CB -0.343 68.498 68.868 -0.044 0.000 0.864 95 T HN 0.696 nan 8.240 nan 0.000 0.444 96 G N 0.081 108.831 108.800 -0.084 0.000 2.402 96 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 96 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 96 G C 1.250 176.203 174.900 0.089 0.000 1.162 96 G CA 0.376 45.450 45.100 -0.044 0.000 0.777 96 G HN 0.423 nan 8.290 nan 0.000 0.539 97 Y N 0.927 121.221 120.300 -0.009 0.000 2.242 97 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 97 Y C 2.932 178.835 175.900 0.006 0.000 1.137 97 Y CA 0.549 58.649 58.100 0.000 0.000 1.181 97 Y CB -0.666 37.804 38.460 0.017 0.000 0.989 97 Y HN 0.119 nan 8.280 nan 0.000 0.527 98 R N 0.065 120.659 120.500 0.156 0.000 2.105 98 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 98 R C 2.147 178.489 176.300 0.070 0.000 1.135 98 R CA 1.625 57.780 56.100 0.092 0.000 0.967 98 R CB -0.349 29.985 30.300 0.056 0.000 0.861 98 R HN 0.491 nan 8.270 nan 0.000 0.442 99 Q N 0.322 120.160 119.800 0.062 0.000 2.124 99 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 99 Q C 2.183 178.211 176.000 0.047 0.000 0.977 99 Q CA 1.213 57.042 55.803 0.044 0.000 0.850 99 Q CB -0.066 28.691 28.738 0.032 0.000 0.901 99 Q HN 0.371 nan 8.270 nan 0.000 0.429 100 L N 0.081 121.344 121.223 0.066 0.000 2.027 100 L HA -0.172 4.167 4.340 -0.001 0.000 0.206 100 L C 2.297 179.188 176.870 0.036 0.000 1.074 100 L CA 0.889 55.756 54.840 0.045 0.000 0.745 100 L CB -0.519 41.567 42.059 0.046 0.000 0.898 100 L HN 0.251 nan 8.230 nan 0.000 0.433 101 L N 0.151 121.404 121.223 0.051 0.000 2.079 101 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 101 L C 2.762 179.657 176.870 0.040 0.000 1.081 101 L CA 1.161 56.030 54.840 0.049 0.000 0.752 101 L CB -0.753 41.348 42.059 0.070 0.000 0.896 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 A N -0.160 122.684 122.820 0.039 0.000 2.172 102 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 102 A C 2.125 179.723 177.584 0.024 0.000 1.154 102 A CA 1.039 53.094 52.037 0.031 0.000 0.701 102 A CB -0.362 18.656 19.000 0.029 0.000 0.789 102 A HN 0.394 nan 8.150 nan 0.000 0.465 103 R N -1.857 118.657 120.500 0.022 0.000 2.432 103 R HA 0.301 4.640 4.340 -0.001 0.000 0.260 103 R C 0.998 177.306 176.300 0.014 0.000 0.935 103 R CA 0.529 56.639 56.100 0.017 0.000 1.080 103 R CB 0.404 30.713 30.300 0.015 0.000 1.155 103 R HN 0.569 nan 8.270 nan 0.000 0.531 104 G N 0.345 109.154 108.800 0.016 0.000 2.163 104 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.213 104 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.213 104 G C 0.184 175.088 174.900 0.007 0.000 0.991 104 G CA -0.123 44.984 45.100 0.013 0.000 0.653 104 G HN 0.447 nan 8.290 nan 0.000 0.518 105 A N -0.414 122.409 122.820 0.005 0.000 2.287 105 A HA 0.821 5.140 4.320 -0.001 0.000 0.273 105 A C 0.230 177.812 177.584 -0.003 0.000 1.091 105 A CA -0.041 51.990 52.037 -0.009 0.000 0.817 105 A CB 0.567 19.554 19.000 -0.021 0.000 1.069 105 A HN 0.790 nan 8.150 nan 0.000 0.492 106 I N 1.127 121.684 120.570 -0.021 0.000 2.433 106 I HA 0.226 4.395 4.170 -0.001 0.000 0.292 106 I C -0.776 175.312 176.117 -0.049 0.000 1.001 106 I CA -0.609 60.684 61.300 -0.011 0.000 1.119 106 I CB 1.658 39.645 38.000 -0.022 0.000 1.289 106 I HN 0.367 nan 8.210 nan 0.000 0.438 107 L N 5.506 126.718 121.223 -0.019 0.000 2.265 107 L HA 0.441 4.781 4.340 -0.001 0.000 0.288 107 L C -0.203 176.652 176.870 -0.026 0.000 1.058 107 L CA 0.275 55.045 54.840 -0.116 0.000 0.809 107 L CB 1.172 43.127 42.059 -0.173 0.000 1.179 107 L HN 0.605 nan 8.230 nan 0.000 0.429 108 T N 4.250 118.674 114.554 -0.217 0.000 2.824 108 T HA 0.450 4.799 4.350 -0.001 0.000 0.282 108 T C -0.818 173.615 174.700 -0.445 0.000 0.993 108 T CA -0.298 61.692 62.100 -0.183 0.000 0.967 108 T CB 0.948 69.709 68.868 -0.178 0.000 0.960 108 T HN 0.148 nan 8.240 nan 0.000 0.441 109 Y N 1.566 121.856 120.300 -0.017 0.000 2.331 109 Y HA 0.505 5.054 4.550 -0.002 0.000 0.338 109 Y C 0.692 176.499 175.900 -0.154 0.000 0.976 109 Y CA -0.616 57.404 58.100 -0.133 0.000 1.137 109 Y CB 1.668 40.170 38.460 0.071 0.000 1.172 109 Y HN 0.535 nan 8.280 nan 0.000 0.478 110 S N 5.328 120.875 115.700 -0.255 0.000 2.594 110 S HA 0.575 5.044 4.470 -0.001 0.000 0.322 110 S C -1.220 173.276 174.600 -0.172 0.000 1.085 110 S CA -0.527 57.592 58.200 -0.135 0.000 1.116 110 S CB -0.332 62.761 63.200 -0.179 0.000 0.979 110 S HN 0.433 nan 8.310 nan 0.000 0.465 111 F N 3.268 123.259 119.950 0.069 0.000 2.420 111 F HA 0.519 5.045 4.527 -0.002 0.000 0.342 111 F C 1.135 176.974 175.800 0.065 0.000 1.113 111 F CA -0.377 57.669 58.000 0.076 0.000 1.059 111 F CB 2.017 41.058 39.000 0.069 0.000 1.128 111 F HN 0.539 nan 8.300 nan 0.000 0.475 112 T N -0.660 114.037 114.554 0.237 0.000 2.916 112 T HA 0.421 4.771 4.350 -0.001 0.000 0.292 112 T C -0.560 174.241 174.700 0.169 0.000 1.064 112 T CA -1.179 61.019 62.100 0.163 0.000 1.011 112 T CB 1.693 70.628 68.868 0.111 0.000 1.152 112 T HN 0.368 nan 8.240 nan 0.000 0.510 113 E N 0.781 121.057 120.200 0.127 0.000 2.384 113 E HA 0.055 4.405 4.350 -0.001 0.000 0.266 113 E C 0.158 176.851 176.600 0.155 0.000 1.012 113 E CA 0.023 56.504 56.400 0.134 0.000 0.901 113 E CB 0.727 30.479 29.700 0.086 0.000 0.967 113 E HN 0.767 nan 8.360 nan 0.000 0.435 114 Y N 4.981 125.318 120.300 0.062 0.000 2.097 114 Y HA -0.251 4.299 4.550 -0.001 0.000 0.282 114 Y C 1.767 177.687 175.900 0.034 0.000 1.152 114 Y CA 1.821 59.951 58.100 0.049 0.000 1.136 114 Y CB 0.235 38.726 38.460 0.051 0.000 0.975 114 Y HN 0.329 nan 8.280 nan 0.000 0.498 115 K N -0.841 119.531 120.400 -0.047 0.000 2.103 115 K HA -0.045 4.275 4.320 -0.001 0.000 0.204 115 K C 1.936 178.469 176.600 -0.112 0.000 1.052 115 K CA 1.764 57.961 56.287 -0.151 0.000 0.945 115 K CB -0.609 31.886 32.500 -0.009 0.000 0.722 115 K HN 0.584 nan 8.250 nan 0.000 0.443 116 T N -3.385 111.142 114.554 -0.045 0.000 2.971 116 T HA 0.087 4.436 4.350 -0.001 0.000 0.252 116 T C 0.682 175.370 174.700 -0.019 0.000 1.022 116 T CA 0.251 62.334 62.100 -0.028 0.000 0.980 116 T CB 0.050 68.917 68.868 -0.002 0.000 1.044 116 T HN 0.090 nan 8.240 nan 0.000 0.501 117 N N 1.000 119.696 118.700 -0.007 0.000 2.778 117 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 117 N C -0.463 175.065 175.510 0.030 0.000 1.069 117 N CA 0.763 53.822 53.050 0.014 0.000 0.831 117 N CB -1.512 36.972 38.487 -0.006 0.000 1.142 117 N HN 0.737 nan 8.380 nan 0.000 0.573 118 Q N 0.210 120.029 119.800 0.031 0.000 2.361 118 Q HA 0.209 4.548 4.340 -0.001 0.000 0.276 118 Q C -2.204 173.827 176.000 0.052 0.000 1.022 118 Q CA -1.126 54.698 55.803 0.034 0.000 0.898 118 Q CB 0.452 29.207 28.738 0.028 0.000 1.246 118 Q HN 0.252 nan 8.270 nan 0.000 0.410 119 P HA -0.100 nan 4.420 nan 0.000 0.268 119 P C -0.325 177.015 177.300 0.065 0.000 1.205 119 P CA 0.215 63.355 63.100 0.067 0.000 0.771 119 P CB 0.822 32.553 31.700 0.051 0.000 0.858 120 V N 1.822 121.792 119.914 0.094 0.000 2.840 120 V HA 0.457 4.576 4.120 -0.001 0.000 0.234 120 V C 0.631 176.753 176.094 0.046 0.000 1.159 120 V CA 1.314 63.650 62.300 0.061 0.000 1.194 120 V CB -0.265 31.604 31.823 0.075 0.000 0.971 120 V HN 0.658 nan 8.190 nan 0.000 0.494 121 A N -0.645 122.248 122.820 0.122 0.000 2.574 121 A HA 0.725 5.045 4.320 -0.001 0.000 0.297 121 A C -0.817 176.903 177.584 0.227 0.000 1.062 121 A CA -0.254 51.852 52.037 0.115 0.000 0.686 121 A CB 1.769 20.775 19.000 0.010 0.000 1.285 121 A HN 0.135 nan 8.150 nan 0.000 0.403 122 T N 2.101 116.743 114.554 0.146 0.000 2.949 122 T HA 0.601 4.950 4.350 -0.001 0.000 0.300 122 T C -1.357 173.394 174.700 0.084 0.000 0.988 122 T CA -0.416 61.761 62.100 0.129 0.000 0.993 122 T CB 1.288 70.188 68.868 0.054 0.000 0.984 122 T HN 0.536 nan 8.240 nan 0.000 0.442 123 E N 2.762 123.044 120.200 0.137 0.000 2.241 123 E HA 0.401 4.750 4.350 -0.001 0.000 0.263 123 E C -0.451 176.094 176.600 -0.092 0.000 0.882 123 E CA -0.644 55.758 56.400 0.004 0.000 0.769 123 E CB 2.309 32.114 29.700 0.176 0.000 1.185 123 E HN 0.488 nan 8.360 nan 0.000 0.415 124 R N 2.075 122.355 120.500 -0.366 0.000 2.589 124 R HA 0.657 4.996 4.340 -0.001 0.000 0.293 124 R C -0.570 175.340 176.300 -0.650 0.000 0.963 124 R CA -0.643 55.276 56.100 -0.302 0.000 0.905 124 R CB 1.296 31.495 30.300 -0.168 0.000 1.144 124 R HN 0.266 nan 8.270 nan 0.000 0.459 125 F N 1.047 121.018 119.950 0.034 0.000 2.561 125 F HA 0.262 4.790 4.527 0.001 0.000 0.313 125 F C -0.080 175.728 175.800 0.013 0.000 1.126 125 F CA -0.955 57.068 58.000 0.038 0.000 0.918 125 F CB 1.833 40.877 39.000 0.073 0.000 1.199 125 F HN 0.551 nan 8.300 nan 0.000 0.444 126 D N 1.177 121.677 120.400 0.166 0.000 2.654 126 D HA 0.569 5.208 4.640 -0.001 0.000 0.255 126 D C 0.860 177.226 176.300 0.110 0.000 1.101 126 D CA -0.582 53.480 54.000 0.103 0.000 1.116 126 D CB 0.830 41.660 40.800 0.048 0.000 1.348 126 D HN 0.500 nan 8.370 nan 0.000 0.609 127 A N -0.002 122.863 122.820 0.075 0.000 1.917 127 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 127 A C 2.076 179.701 177.584 0.067 0.000 1.182 127 A CA 2.707 54.784 52.037 0.067 0.000 0.633 127 A CB -1.744 17.285 19.000 0.047 0.000 0.819 127 A HN 0.703 nan 8.150 nan 0.000 0.448 128 G N -0.659 108.176 108.800 0.058 0.000 2.476 128 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 128 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 128 G C 1.821 176.763 174.900 0.070 0.000 1.164 128 G CA 1.433 46.564 45.100 0.052 0.000 0.768 128 G HN 0.525 nan 8.290 nan 0.000 0.560 129 S N -0.199 115.560 115.700 0.099 0.000 2.374 129 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 129 S C 2.370 177.065 174.600 0.159 0.000 1.037 129 S CA 1.394 59.685 58.200 0.152 0.000 1.024 129 S CB -0.571 62.791 63.200 0.270 0.000 0.861 129 S HN 0.538 nan 8.310 nan 0.000 0.456 130 c N 1.543 120.225 118.600 0.137 0.000 2.450 130 c HA 0.131 4.700 4.570 -0.001 0.000 0.279 130 c C 1.726 175.858 174.090 0.068 0.000 1.335 130 c CA -0.295 56.093 56.329 0.099 0.000 1.749 130 c CB -0.993 41.566 42.510 0.082 0.000 1.963 130 c HN 0.478 nan 8.230 nan 0.000 0.501 131 R N 0.000 120.537 120.500 0.062 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 131 R CA 0.000 56.127 56.100 0.045 0.000 0.921 131 R CB 0.000 30.323 30.300 0.039 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535