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 2wp2_1_A DATA FIRST_RESID 18 DATA SEQUENCE YINTXXXXXL TNQLQFLQRV VLKALWKHGF SWPFQQPVDA VKLKLPDYYT DATA SEQUENCE IIKTPMDLNT IKKRLENKYY EKASECIEDF NTMFSNCYLY NKTGDDIVVM DATA SEQUENCE AQALEKLFMQ KLSQMPQEE 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 18 Y HA 0.000 nan 4.550 nan 0.000 0.201 18 Y C 0.000 175.825 175.900 -0.125 0.000 1.272 18 Y CA 0.000 58.044 58.100 -0.094 0.000 1.940 18 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 19 I N -0.312 120.151 120.570 -0.179 0.000 2.545 19 I HA 0.890 5.025 4.170 -0.059 0.000 0.292 19 I C -0.419 175.476 176.117 -0.370 0.000 1.040 19 I CA -0.990 60.196 61.300 -0.190 0.000 1.068 19 I CB 1.035 38.970 38.000 -0.107 0.000 1.251 19 I HN 1.698 nan 8.210 nan 0.000 0.424 20 N N 2.891 121.415 118.700 -0.293 0.000 2.446 20 N HA 1.107 5.812 4.740 -0.059 0.000 0.265 20 N C -0.075 175.373 175.510 -0.103 0.000 0.975 20 N CA 0.711 53.548 53.050 -0.355 0.000 0.928 20 N CB 1.323 39.666 38.487 -0.241 0.000 1.160 20 N HN 2.647 nan 8.380 nan 0.000 0.495 28 T N -0.949 113.646 114.554 0.068 0.000 2.701 28 T HA 0.200 4.514 4.350 -0.059 0.000 0.303 28 T C 1.188 175.926 174.700 0.063 0.000 1.030 28 T CA 0.056 62.189 62.100 0.055 0.000 1.010 28 T CB 0.538 69.435 68.868 0.049 0.000 1.007 28 T HN 0.515 nan 8.240 nan 0.000 0.532 29 N N 0.443 119.172 118.700 0.049 0.000 2.166 29 N HA -0.108 4.597 4.740 -0.059 0.000 0.186 29 N C 2.058 177.617 175.510 0.082 0.000 1.019 29 N CA 1.278 54.362 53.050 0.056 0.000 0.856 29 N CB -0.337 38.165 38.487 0.026 0.000 0.993 29 N HN 0.655 nan 8.380 nan 0.000 0.426 30 Q N 0.532 120.366 119.800 0.057 0.000 2.079 30 Q HA 0.012 4.317 4.340 -0.059 0.000 0.200 30 Q C 2.262 178.347 176.000 0.141 0.000 0.974 30 Q CA 0.774 56.620 55.803 0.071 0.000 0.840 30 Q CB -0.096 28.655 28.738 0.022 0.000 0.898 30 Q HN 0.343 nan 8.270 nan 0.000 0.430 31 L N 0.536 121.827 121.223 0.114 0.000 2.083 31 L HA -0.239 4.066 4.340 -0.059 0.000 0.209 31 L C 2.437 179.395 176.870 0.147 0.000 1.083 31 L CA 1.212 56.129 54.840 0.129 0.000 0.752 31 L CB -0.319 41.818 42.059 0.129 0.000 0.899 31 L HN 0.310 nan 8.230 nan 0.000 0.433 32 Q N -0.968 118.915 119.800 0.138 0.000 2.084 32 Q HA -0.234 4.070 4.340 -0.059 0.000 0.202 32 Q C 2.142 178.223 176.000 0.136 0.000 0.978 32 Q CA 1.715 57.591 55.803 0.121 0.000 0.844 32 Q CB -0.204 28.597 28.738 0.106 0.000 0.898 32 Q HN 0.401 nan 8.270 nan 0.000 0.426 33 F N 1.232 121.198 119.950 0.026 0.000 2.134 33 F HA -0.183 4.325 4.527 -0.031 0.000 0.299 33 F C 1.791 177.604 175.800 0.022 0.000 1.097 33 F CA 1.153 59.161 58.000 0.012 0.000 1.264 33 F CB -0.071 38.923 39.000 -0.011 0.000 1.001 33 F HN -0.040 nan 8.300 nan 0.000 0.479 34 L N -0.062 121.271 121.223 0.184 0.000 2.079 34 L HA -0.260 4.045 4.340 -0.059 0.000 0.210 34 L C 2.606 179.531 176.870 0.091 0.000 1.081 34 L CA 1.910 56.823 54.840 0.122 0.000 0.752 34 L CB -0.778 41.401 42.059 0.201 0.000 0.896 34 L HN 0.322 nan 8.230 nan 0.000 0.433 35 Q N 0.085 119.939 119.800 0.090 0.000 2.033 35 Q HA -0.143 4.161 4.340 -0.059 0.000 0.196 35 Q C 2.385 178.385 176.000 0.001 0.000 0.970 35 Q CA 1.047 56.899 55.803 0.082 0.000 0.828 35 Q CB 0.143 28.934 28.738 0.088 0.000 0.895 35 Q HN 0.399 nan 8.270 nan 0.000 0.440 36 R N -0.550 119.919 120.500 -0.051 0.000 2.090 36 R HA -0.038 4.266 4.340 -0.059 0.000 0.228 36 R C 2.141 178.338 176.300 -0.172 0.000 1.110 36 R CA 1.270 57.317 56.100 -0.089 0.000 0.973 36 R CB 0.196 30.456 30.300 -0.067 0.000 0.869 36 R HN 0.159 nan 8.270 nan 0.000 0.440 37 V N -0.643 119.052 119.914 -0.364 0.000 2.602 37 V HA -0.064 4.021 4.120 -0.059 0.000 0.235 37 V C 2.152 178.055 176.094 -0.318 0.000 1.087 37 V CA 0.654 62.667 62.300 -0.477 0.000 1.117 37 V CB -0.173 30.988 31.823 -1.103 0.000 0.820 37 V HN -0.023 nan 8.190 nan 0.000 0.490 38 V N 0.622 120.319 119.914 -0.360 0.000 2.220 38 V HA -0.266 3.818 4.120 -0.059 0.000 0.246 38 V C 2.454 178.580 176.094 0.053 0.000 1.049 38 V CA 2.418 64.624 62.300 -0.156 0.000 1.003 38 V CB -0.776 30.928 31.823 -0.198 0.000 0.634 38 V HN 0.512 nan 8.190 nan 0.000 0.444 39 L N 0.367 121.702 121.223 0.186 0.000 2.013 39 L HA -0.223 4.082 4.340 -0.059 0.000 0.212 39 L C 2.473 179.512 176.870 0.281 0.000 1.073 39 L CA 2.399 57.464 54.840 0.375 0.000 0.753 39 L CB -0.835 41.431 42.059 0.345 0.000 0.890 39 L HN 0.281 nan 8.230 nan 0.000 0.432 40 K N -0.848 119.637 120.400 0.142 0.000 2.044 40 K HA -0.222 4.063 4.320 -0.059 0.000 0.210 40 K C 2.003 178.709 176.600 0.177 0.000 1.049 40 K CA 1.576 57.937 56.287 0.123 0.000 0.927 40 K CB -0.339 32.176 32.500 0.025 0.000 0.713 40 K HN 0.514 nan 8.250 nan 0.000 0.443 41 A N 1.109 124.001 122.820 0.121 0.000 1.902 41 A HA -0.134 4.150 4.320 -0.059 0.000 0.217 41 A C 2.077 179.786 177.584 0.209 0.000 1.181 41 A CA 1.323 53.438 52.037 0.129 0.000 0.623 41 A CB -0.508 18.529 19.000 0.062 0.000 0.818 41 A HN 0.301 nan 8.150 nan 0.000 0.443 42 L N -2.198 119.175 121.223 0.250 0.000 2.131 42 L HA -0.137 4.167 4.340 -0.059 0.000 0.206 42 L C 2.635 179.692 176.870 0.311 0.000 1.087 42 L CA 1.028 56.030 54.840 0.269 0.000 0.767 42 L CB -0.684 41.556 42.059 0.303 0.000 0.917 42 L HN 0.739 nan 8.230 nan 0.000 0.441 43 W N 2.294 123.702 121.300 0.180 0.000 2.338 43 W HA -0.202 4.421 4.660 -0.062 0.000 0.304 43 W C 2.112 178.729 176.519 0.164 0.000 1.212 43 W CA 1.487 58.931 57.345 0.167 0.000 1.264 43 W CB -0.046 29.491 29.460 0.129 0.000 1.142 43 W HN 0.116 nan 8.180 nan 0.000 0.512 44 K N -0.803 119.843 120.400 0.409 0.000 2.439 44 K HA -0.145 4.139 4.320 -0.059 0.000 0.197 44 K C 0.358 177.060 176.600 0.170 0.000 1.041 44 K CA 0.220 56.671 56.287 0.273 0.000 0.970 44 K CB -0.375 32.245 32.500 0.201 0.000 0.773 44 K HN 0.052 nan 8.250 nan 0.000 0.479 45 H N -0.694 118.439 119.070 0.104 0.000 2.732 45 H HA 0.051 4.572 4.556 -0.059 0.000 0.351 45 H C 1.422 176.786 175.328 0.059 0.000 1.090 45 H CA 0.208 56.282 56.048 0.043 0.000 1.431 45 H CB 1.261 31.048 29.762 0.041 0.000 1.447 45 H HN 0.124 nan 8.280 nan 0.000 0.582 46 G N 3.588 112.254 108.800 -0.223 0.000 2.470 46 G HA2 -0.237 3.687 3.960 -0.059 0.000 0.220 46 G HA3 -0.237 3.687 3.960 -0.059 0.000 0.220 46 G C 0.588 175.803 174.900 0.525 0.000 1.121 46 G CA 0.247 45.391 45.100 0.073 0.000 0.766 46 G HN 0.537 nan 8.290 nan 0.000 0.553 47 F N 1.399 121.694 119.950 0.576 0.000 2.731 47 F HA 0.182 4.673 4.527 -0.060 0.000 0.304 47 F C 2.364 178.297 175.800 0.222 0.000 1.133 47 F CA -0.321 57.898 58.000 0.365 0.000 1.380 47 F CB -0.128 39.052 39.000 0.301 0.000 1.079 47 F HN 0.228 nan 8.300 nan 0.000 0.550 48 S N -0.145 115.795 115.700 0.401 0.000 2.503 48 S HA -0.086 4.349 4.470 -0.059 0.000 0.217 48 S C 1.935 176.587 174.600 0.086 0.000 0.999 48 S CA -0.093 58.251 58.200 0.240 0.000 0.914 48 S CB -0.905 62.346 63.200 0.085 0.000 0.782 48 S HN 0.564 nan 8.310 nan 0.000 0.520 49 W N 2.298 123.608 121.300 0.016 0.000 2.325 49 W HA 0.022 4.647 4.660 -0.058 0.000 0.299 49 W C -1.812 174.610 176.519 -0.163 0.000 1.215 49 W CA 1.172 58.455 57.345 -0.103 0.000 1.244 49 W CB -2.511 26.912 29.460 -0.061 0.000 1.140 49 W HN 0.336 nan 8.180 nan 0.000 0.523 50 P HA -0.068 nan 4.420 nan 0.000 0.229 50 P C 0.843 177.600 177.300 -0.904 0.000 1.160 50 P CA 1.413 63.881 63.100 -1.054 0.000 0.777 50 P CB -0.533 30.209 31.700 -1.595 0.000 0.814 51 F N -1.670 118.106 119.950 -0.291 0.000 2.678 51 F HA 0.242 4.736 4.527 -0.054 0.000 0.305 51 F C 1.934 177.599 175.800 -0.225 0.000 1.090 51 F CA 0.028 57.889 58.000 -0.233 0.000 1.272 51 F CB -0.489 38.383 39.000 -0.213 0.000 1.060 51 F HN -0.173 nan 8.300 nan 0.000 0.576 52 Q N 0.306 120.020 119.800 -0.144 0.000 2.435 52 Q HA -0.023 4.282 4.340 -0.059 0.000 0.207 52 Q C -0.203 175.759 176.000 -0.063 0.000 0.956 52 Q CA 0.698 56.345 55.803 -0.261 0.000 0.917 52 Q CB 0.106 28.557 28.738 -0.479 0.000 0.997 52 Q HN 0.391 nan 8.270 nan 0.000 0.497 53 Q N -1.144 118.622 119.800 -0.055 0.000 2.456 53 Q HA 0.417 4.722 4.340 -0.059 0.000 0.284 53 Q C -2.708 173.260 176.000 -0.054 0.000 1.061 53 Q CA -2.371 53.418 55.803 -0.022 0.000 0.799 53 Q CB 0.519 29.249 28.738 -0.014 0.000 1.445 53 Q HN -0.211 nan 8.270 nan 0.000 0.411 54 P HA 0.055 nan 4.420 nan 0.000 0.268 54 P C -0.709 176.541 177.300 -0.083 0.000 1.205 54 P CA -0.295 62.786 63.100 -0.033 0.000 0.771 54 P CB 0.495 32.192 31.700 -0.004 0.000 0.858 55 V N 3.530 123.353 119.914 -0.152 0.000 2.599 55 V HA -0.021 4.064 4.120 -0.059 0.000 0.300 55 V C 0.774 176.748 176.094 -0.201 0.000 1.034 55 V CA 0.724 62.815 62.300 -0.347 0.000 1.115 55 V CB 0.207 31.490 31.823 -0.900 0.000 0.934 55 V HN 0.572 nan 8.190 nan 0.000 0.485 56 D N 4.224 124.507 120.400 -0.194 0.000 2.473 56 D HA 0.400 5.004 4.640 -0.059 0.000 0.226 56 D C 0.832 177.060 176.300 -0.120 0.000 1.089 56 D CA -0.084 53.868 54.000 -0.081 0.000 0.883 56 D CB 1.665 42.429 40.800 -0.059 0.000 1.029 56 D HN 0.586 nan 8.370 nan 0.000 0.517 57 A N 3.155 125.930 122.820 -0.074 0.000 2.076 57 A HA -0.104 4.180 4.320 -0.059 0.000 0.220 57 A C 1.982 179.549 177.584 -0.029 0.000 1.160 57 A CA 1.015 52.992 52.037 -0.100 0.000 0.653 57 A CB 0.062 19.064 19.000 0.003 0.000 0.801 57 A HN 0.478 nan 8.150 nan 0.000 0.455 58 V N 0.730 120.643 119.914 -0.001 0.000 2.331 58 V HA -0.201 3.883 4.120 -0.059 0.000 0.242 58 V C 2.538 178.624 176.094 -0.013 0.000 1.034 58 V CA 2.059 64.361 62.300 0.003 0.000 1.027 58 V CB -0.506 31.324 31.823 0.011 0.000 0.667 58 V HN 0.838 nan 8.190 nan 0.000 0.457 59 K N 0.619 121.005 120.400 -0.023 0.000 2.209 59 K HA -0.077 4.207 4.320 -0.059 0.000 0.204 59 K C 1.688 178.268 176.600 -0.032 0.000 1.048 59 K CA 1.652 57.925 56.287 -0.024 0.000 0.940 59 K CB -0.289 32.196 32.500 -0.025 0.000 0.729 59 K HN 0.403 nan 8.250 nan 0.000 0.451 60 L N 1.041 122.230 121.223 -0.057 0.000 2.607 60 L HA 0.173 4.477 4.340 -0.059 0.000 0.228 60 L C -0.269 176.577 176.870 -0.039 0.000 1.123 60 L CA -0.244 54.558 54.840 -0.064 0.000 0.890 60 L CB -0.254 41.727 42.059 -0.130 0.000 1.103 60 L HN 0.161 nan 8.230 nan 0.000 0.468 61 K N 1.648 122.034 120.400 -0.023 0.000 3.689 61 K HA -0.167 4.117 4.320 -0.059 0.000 0.276 61 K C -0.581 176.030 176.600 0.019 0.000 0.932 61 K CA 0.511 56.799 56.287 0.002 0.000 0.758 61 K CB -1.567 30.939 32.500 0.010 0.000 1.500 61 K HN 0.347 nan 8.250 nan 0.000 0.448 62 L N 0.103 121.330 121.223 0.007 0.000 2.495 62 L HA 0.195 4.500 4.340 -0.059 0.000 0.248 62 L C -1.631 175.280 176.870 0.067 0.000 1.229 62 L CA -1.922 52.950 54.840 0.053 0.000 0.942 62 L CB 1.112 43.139 42.059 -0.054 0.000 1.242 62 L HN -0.050 nan 8.230 nan 0.000 0.484 63 P HA -0.193 nan 4.420 nan 0.000 0.216 63 P C 0.867 178.230 177.300 0.105 0.000 1.150 63 P CA 1.325 64.476 63.100 0.085 0.000 0.843 63 P CB 0.169 31.911 31.700 0.070 0.000 0.787 64 D N -2.546 117.937 120.400 0.139 0.000 2.348 64 D HA -0.128 4.476 4.640 -0.059 0.000 0.211 64 D C 1.806 178.181 176.300 0.126 0.000 0.998 64 D CA 0.096 54.183 54.000 0.145 0.000 0.873 64 D CB -1.271 39.623 40.800 0.158 0.000 0.925 64 D HN 0.160 nan 8.370 nan 0.000 0.524 65 Y N 1.258 121.498 120.300 -0.100 0.000 2.030 65 Y HA -0.348 4.166 4.550 -0.060 0.000 0.272 65 Y C 1.451 177.096 175.900 -0.425 0.000 1.185 65 Y CA 1.994 59.790 58.100 -0.507 0.000 1.120 65 Y CB -0.550 37.367 38.460 -0.904 0.000 0.955 65 Y HN -0.098 nan 8.280 nan 0.000 0.495 66 Y N -0.681 119.647 120.300 0.047 0.000 2.578 66 Y HA -0.056 4.458 4.550 -0.059 0.000 0.297 66 Y C 2.336 178.215 175.900 -0.035 0.000 1.176 66 Y CA 1.153 59.249 58.100 -0.006 0.000 1.315 66 Y CB -0.655 37.844 38.460 0.064 0.000 1.031 66 Y HN 0.123 nan 8.280 nan 0.000 0.524 67 T N -0.614 113.976 114.554 0.060 0.000 2.976 67 T HA 0.027 4.341 4.350 -0.059 0.000 0.257 67 T C 1.928 176.630 174.700 0.004 0.000 1.051 67 T CA 0.962 63.091 62.100 0.048 0.000 1.141 67 T CB -0.029 68.869 68.868 0.051 0.000 0.881 67 T HN 0.239 nan 8.240 nan 0.000 0.461 68 I N 0.449 120.991 120.570 -0.047 0.000 2.494 68 I HA 0.090 4.225 4.170 -0.059 0.000 0.250 68 I C 0.098 176.139 176.117 -0.126 0.000 1.112 68 I CA 0.551 61.814 61.300 -0.062 0.000 1.438 68 I CB 0.230 38.228 38.000 -0.003 0.000 1.111 68 I HN 0.106 nan 8.210 nan 0.000 0.431 69 I N 2.525 122.931 120.570 -0.274 0.000 2.297 69 I HA 0.069 4.203 4.170 -0.059 0.000 0.291 69 I C 1.249 177.345 176.117 -0.035 0.000 1.033 69 I CA 0.050 61.201 61.300 -0.248 0.000 1.253 69 I CB 1.111 38.752 38.000 -0.597 0.000 1.396 69 I HN 0.281 nan 8.210 nan 0.000 0.476 70 K N 3.456 123.858 120.400 0.003 0.000 2.284 70 K HA 0.052 4.336 4.320 -0.059 0.000 0.198 70 K C 0.433 177.067 176.600 0.056 0.000 1.048 70 K CA 0.506 56.820 56.287 0.044 0.000 0.987 70 K CB 0.167 32.683 32.500 0.025 0.000 0.800 70 K HN 0.554 nan 8.250 nan 0.000 0.486 71 T N 1.304 115.885 114.554 0.045 0.000 3.250 71 T HA 0.371 4.686 4.350 -0.059 0.000 0.391 71 T C -2.635 172.101 174.700 0.060 0.000 1.502 71 T CA -2.107 60.021 62.100 0.048 0.000 1.320 71 T CB 1.091 69.979 68.868 0.033 0.000 1.102 71 T HN -0.007 nan 8.240 nan 0.000 0.610 72 P HA 0.524 nan 4.420 nan 0.000 0.272 72 P C -0.705 176.631 177.300 0.060 0.000 1.230 72 P CA -0.546 62.645 63.100 0.151 0.000 0.788 72 P CB 0.894 32.788 31.700 0.323 0.000 0.949 73 M N 1.669 121.287 119.600 0.030 0.000 2.471 73 M HA 0.374 4.818 4.480 -0.059 0.000 0.284 73 M C -2.236 174.030 176.300 -0.057 0.000 1.203 73 M CA -0.365 54.911 55.300 -0.040 0.000 0.915 73 M CB 2.081 34.631 32.600 -0.084 0.000 1.734 73 M HN 0.558 nan 8.290 nan 0.000 0.485 74 D N 2.904 123.254 120.400 -0.083 0.000 2.615 74 D HA 0.293 4.897 4.640 -0.059 0.000 0.267 74 D C -0.166 176.083 176.300 -0.085 0.000 1.236 74 D CA -0.562 53.399 54.000 -0.064 0.000 0.839 74 D CB 0.750 41.537 40.800 -0.021 0.000 1.380 74 D HN 0.712 nan 8.370 nan 0.000 0.433 75 L N 0.108 121.313 121.223 -0.031 0.000 2.191 75 L HA -0.152 4.152 4.340 -0.059 0.000 0.212 75 L C 2.189 179.208 176.870 0.249 0.000 1.103 75 L CA 1.335 56.216 54.840 0.069 0.000 0.769 75 L CB -0.693 41.471 42.059 0.175 0.000 0.908 75 L HN 0.455 nan 8.230 nan 0.000 0.438 76 N N -0.529 118.327 118.700 0.261 0.000 2.216 76 N HA -0.139 4.566 4.740 -0.059 0.000 0.183 76 N C 1.728 177.281 175.510 0.071 0.000 1.017 76 N CA 1.545 54.753 53.050 0.264 0.000 0.861 76 N CB 0.058 38.691 38.487 0.243 0.000 0.986 76 N HN 0.079 nan 8.380 nan 0.000 0.428 77 T N 0.575 115.131 114.554 0.003 0.000 2.708 77 T HA -0.028 4.287 4.350 -0.059 0.000 0.266 77 T C 1.872 176.516 174.700 -0.092 0.000 1.037 77 T CA 1.104 63.159 62.100 -0.075 0.000 1.146 77 T CB -0.226 68.581 68.868 -0.101 0.000 0.865 77 T HN 0.207 nan 8.240 nan 0.000 0.435 78 I N 0.885 121.408 120.570 -0.078 0.000 2.179 78 I HA -0.198 3.937 4.170 -0.059 0.000 0.242 78 I C 2.609 178.746 176.117 0.033 0.000 1.088 78 I CA 1.342 62.612 61.300 -0.049 0.000 1.357 78 I CB -0.358 37.458 38.000 -0.307 0.000 1.051 78 I HN 0.217 nan 8.210 nan 0.000 0.409 79 K N 1.678 122.093 120.400 0.026 0.000 2.001 79 K HA -0.238 4.047 4.320 -0.059 0.000 0.214 79 K C 2.137 178.732 176.600 -0.009 0.000 1.050 79 K CA 1.754 58.049 56.287 0.014 0.000 0.934 79 K CB -0.041 32.433 32.500 -0.044 0.000 0.718 79 K HN 0.185 nan 8.250 nan 0.000 0.443 80 K N 0.167 120.544 120.400 -0.038 0.000 2.097 80 K HA -0.143 4.141 4.320 -0.059 0.000 0.206 80 K C 2.305 178.855 176.600 -0.082 0.000 1.049 80 K CA 1.465 57.714 56.287 -0.062 0.000 0.933 80 K CB -0.120 32.333 32.500 -0.079 0.000 0.717 80 K HN 0.212 nan 8.250 nan 0.000 0.442 81 R N 0.730 121.150 120.500 -0.133 0.000 2.096 81 R HA -0.056 4.249 4.340 -0.059 0.000 0.235 81 R C 2.365 178.648 176.300 -0.028 0.000 1.127 81 R CA 0.976 56.932 56.100 -0.241 0.000 0.968 81 R CB -0.326 29.621 30.300 -0.587 0.000 0.861 81 R HN 0.156 nan 8.270 nan 0.000 0.440 82 L N 0.635 121.945 121.223 0.144 0.000 2.056 82 L HA -0.153 4.151 4.340 -0.059 0.000 0.207 82 L C 2.157 179.094 176.870 0.112 0.000 1.078 82 L CA 1.400 56.375 54.840 0.225 0.000 0.749 82 L CB -0.308 41.888 42.059 0.228 0.000 0.901 82 L HN 0.217 nan 8.230 nan 0.000 0.433 83 E N 0.168 120.398 120.200 0.050 0.000 2.106 83 E HA -0.171 4.144 4.350 -0.059 0.000 0.192 83 E C 1.010 177.623 176.600 0.022 0.000 0.984 83 E CA 1.171 57.584 56.400 0.022 0.000 0.806 83 E CB -0.166 29.528 29.700 -0.011 0.000 0.750 83 E HN 0.483 nan 8.360 nan 0.000 0.458 84 N N 0.661 119.370 118.700 0.015 0.000 2.313 84 N HA 0.065 4.769 4.740 -0.059 0.000 0.207 84 N C -0.880 174.655 175.510 0.041 0.000 1.141 84 N CA 0.072 53.133 53.050 0.018 0.000 0.830 84 N CB 0.284 38.772 38.487 0.001 0.000 1.008 84 N HN 0.001 nan 8.380 nan 0.000 0.481 85 K N -0.534 119.902 120.400 0.060 0.000 3.156 85 K HA -0.289 3.996 4.320 -0.059 0.000 0.266 85 K C -0.077 176.556 176.600 0.056 0.000 0.966 85 K CA 0.222 56.552 56.287 0.072 0.000 0.719 85 K CB -1.467 31.063 32.500 0.050 0.000 1.333 85 K HN 0.426 nan 8.250 nan 0.000 0.468 86 Y N 0.101 120.314 120.300 -0.145 0.000 2.286 86 Y HA -0.081 4.433 4.550 -0.060 0.000 0.293 86 Y C 0.540 176.301 175.900 -0.231 0.000 1.124 86 Y CA 0.981 58.924 58.100 -0.262 0.000 1.178 86 Y CB 0.287 38.461 38.460 -0.476 0.000 1.010 86 Y HN 0.177 nan 8.280 nan 0.000 0.536 87 Y N 1.555 121.899 120.300 0.074 0.000 2.336 87 Y HA 0.156 4.674 4.550 -0.053 0.000 0.331 87 Y C 1.436 177.316 175.900 -0.033 0.000 1.211 87 Y CA -0.239 57.857 58.100 -0.006 0.000 1.346 87 Y CB 0.705 39.230 38.460 0.108 0.000 1.271 87 Y HN 0.114 nan 8.280 nan 0.000 0.538 88 E N 1.290 121.560 120.200 0.117 0.000 2.307 88 E HA 0.053 4.367 4.350 -0.059 0.000 0.195 88 E C -0.343 176.304 176.600 0.078 0.000 0.975 88 E CA 0.377 56.811 56.400 0.057 0.000 0.878 88 E CB 0.454 30.159 29.700 0.008 0.000 0.845 88 E HN 0.581 nan 8.360 nan 0.000 0.488 89 K N -1.719 118.741 120.400 0.099 0.000 2.532 89 K HA 0.624 4.909 4.320 -0.059 0.000 0.265 89 K C 0.228 176.858 176.600 0.050 0.000 0.948 89 K CA -0.265 56.063 56.287 0.068 0.000 0.842 89 K CB 1.408 33.936 32.500 0.046 0.000 1.392 89 K HN -0.141 nan 8.250 nan 0.000 0.436 90 A N 1.321 124.160 122.820 0.032 0.000 1.948 90 A HA -0.250 4.035 4.320 -0.059 0.000 0.220 90 A C 2.134 179.717 177.584 -0.002 0.000 1.177 90 A CA 2.559 54.600 52.037 0.008 0.000 0.636 90 A CB -1.311 17.707 19.000 0.030 0.000 0.815 90 A HN 0.925 nan 8.150 nan 0.000 0.449 91 S N -0.037 115.678 115.700 0.024 0.000 2.383 91 S HA -0.262 4.173 4.470 -0.059 0.000 0.229 91 S C 1.639 176.265 174.600 0.042 0.000 1.030 91 S CA 1.607 59.834 58.200 0.043 0.000 1.002 91 S CB -0.540 62.688 63.200 0.046 0.000 0.829 91 S HN 0.705 nan 8.310 nan 0.000 0.467 92 E N 0.249 120.467 120.200 0.029 0.000 2.051 92 E HA -0.117 4.198 4.350 -0.059 0.000 0.192 92 E C 2.474 179.026 176.600 -0.080 0.000 0.991 92 E CA 1.215 57.659 56.400 0.074 0.000 0.799 92 E CB -0.479 29.364 29.700 0.238 0.000 0.748 92 E HN 0.671 nan 8.360 nan 0.000 0.449 93 C N 0.746 119.747 119.300 -0.497 0.000 2.429 93 C HA -0.115 4.309 4.460 -0.059 0.000 0.277 93 C C 2.544 177.541 174.990 0.011 0.000 1.262 93 C CA 0.562 59.149 59.018 -0.718 0.000 1.733 93 C CB -0.913 26.368 27.740 -0.765 0.000 2.010 93 C HN 0.370 nan 8.230 nan 0.000 0.483 94 I N 0.704 121.363 120.570 0.149 0.000 2.361 94 I HA -0.143 3.991 4.170 -0.059 0.000 0.251 94 I C 2.586 178.862 176.117 0.264 0.000 1.133 94 I CA 1.344 62.858 61.300 0.355 0.000 1.413 94 I CB -0.604 37.563 38.000 0.277 0.000 1.073 94 I HN 0.402 nan 8.210 nan 0.000 0.424 95 E N 0.736 121.025 120.200 0.149 0.000 2.106 95 E HA -0.198 4.117 4.350 -0.059 0.000 0.192 95 E C 1.709 178.353 176.600 0.074 0.000 0.984 95 E CA 1.130 57.600 56.400 0.115 0.000 0.806 95 E CB -0.248 29.513 29.700 0.102 0.000 0.750 95 E HN 0.454 nan 8.360 nan 0.000 0.458 96 D N -0.044 120.388 120.400 0.054 0.000 2.117 96 D HA -0.121 4.484 4.640 -0.059 0.000 0.197 96 D C 1.815 178.003 176.300 -0.187 0.000 0.987 96 D CA 0.651 54.628 54.000 -0.039 0.000 0.829 96 D CB -0.387 40.403 40.800 -0.016 0.000 0.961 96 D HN 0.121 nan 8.370 nan 0.000 0.460 97 F N 1.225 121.039 119.950 -0.226 0.000 2.126 97 F HA -0.123 4.375 4.527 -0.049 0.000 0.299 97 F C 2.309 177.707 175.800 -0.670 0.000 1.096 97 F CA 0.922 58.590 58.000 -0.554 0.000 1.255 97 F CB -0.293 38.281 39.000 -0.710 0.000 0.997 97 F HN -0.022 nan 8.300 nan 0.000 0.479 98 N N -0.626 118.035 118.700 -0.063 0.000 2.270 98 N HA -0.109 4.596 4.740 -0.059 0.000 0.181 98 N C 1.793 177.307 175.510 0.007 0.000 1.016 98 N CA 1.556 54.658 53.050 0.087 0.000 0.870 98 N CB -0.363 38.219 38.487 0.159 0.000 0.979 98 N HN 0.233 nan 8.380 nan 0.000 0.431 99 T N 1.483 116.002 114.554 -0.058 0.000 2.821 99 T HA -0.053 4.262 4.350 -0.059 0.000 0.267 99 T C 1.936 176.563 174.700 -0.123 0.000 1.046 99 T CA 0.646 62.715 62.100 -0.050 0.000 1.139 99 T CB 0.024 68.873 68.868 -0.033 0.000 0.871 99 T HN 0.222 nan 8.240 nan 0.000 0.454 100 M N 0.172 119.609 119.600 -0.272 0.000 2.080 100 M HA -0.118 4.326 4.480 -0.059 0.000 0.260 100 M C 1.627 177.718 176.300 -0.349 0.000 1.068 100 M CA 1.920 57.013 55.300 -0.346 0.000 1.109 100 M CB -0.249 32.004 32.600 -0.578 0.000 1.342 100 M HN 0.206 nan 8.290 nan 0.000 0.405 101 F N -0.015 119.768 119.950 -0.278 0.000 2.113 101 F HA -0.134 4.357 4.527 -0.061 0.000 0.297 101 F C 2.729 178.168 175.800 -0.601 0.000 1.103 101 F CA 1.437 59.126 58.000 -0.518 0.000 1.248 101 F CB -1.430 37.334 39.000 -0.392 0.000 0.999 101 F HN 0.161 nan 8.300 nan 0.000 0.475 102 S N 0.304 115.980 115.700 -0.040 0.000 2.370 102 S HA -0.202 4.232 4.470 -0.059 0.000 0.226 102 S C 1.894 176.501 174.600 0.013 0.000 1.033 102 S CA 1.446 59.680 58.200 0.056 0.000 1.011 102 S CB -0.468 62.789 63.200 0.094 0.000 0.852 102 S HN 0.352 nan 8.310 nan 0.000 0.457 103 N N 0.853 119.539 118.700 -0.024 0.000 2.104 103 N HA -0.103 4.602 4.740 -0.059 0.000 0.190 103 N C 1.944 177.480 175.510 0.043 0.000 1.024 103 N CA 1.083 54.131 53.050 -0.004 0.000 0.853 103 N CB -1.095 37.390 38.487 -0.004 0.000 1.008 103 N HN 0.440 nan 8.380 nan 0.000 0.424 104 C N 0.659 119.959 119.300 0.000 0.000 2.413 104 C HA -0.146 4.279 4.460 -0.059 0.000 0.277 104 C C 2.418 177.476 174.990 0.113 0.000 1.228 104 C CA 0.568 59.624 59.018 0.063 0.000 1.731 104 C CB -1.369 26.384 27.740 0.023 0.000 2.042 104 C HN 0.399 nan 8.230 nan 0.000 0.468 105 Y N 0.562 120.942 120.300 0.133 0.000 2.224 105 Y HA -0.048 4.465 4.550 -0.062 0.000 0.289 105 Y C 2.244 178.175 175.900 0.052 0.000 1.146 105 Y CA 1.341 59.489 58.100 0.079 0.000 1.182 105 Y CB -1.381 37.115 38.460 0.061 0.000 0.983 105 Y HN 0.302 nan 8.280 nan 0.000 0.524 106 L N -1.039 120.300 121.223 0.195 0.000 2.027 106 L HA -0.201 4.104 4.340 -0.059 0.000 0.206 106 L C 2.244 179.153 176.870 0.064 0.000 1.074 106 L CA 1.737 56.640 54.840 0.105 0.000 0.745 106 L CB -1.149 40.952 42.059 0.070 0.000 0.898 106 L HN 0.260 nan 8.230 nan 0.000 0.433 107 Y N 0.372 120.660 120.300 -0.019 0.000 2.184 107 Y HA -0.024 4.490 4.550 -0.060 0.000 0.290 107 Y C 1.387 177.294 175.900 0.013 0.000 1.129 107 Y CA 0.920 58.994 58.100 -0.044 0.000 1.144 107 Y CB -0.060 38.352 38.460 -0.081 0.000 0.995 107 Y HN 0.281 nan 8.280 nan 0.000 0.513 108 N N 1.154 119.858 118.700 0.007 0.000 2.434 108 N HA 0.154 4.859 4.740 -0.059 0.000 0.266 108 N C -0.887 174.598 175.510 -0.042 0.000 1.223 108 N CA -0.343 52.680 53.050 -0.044 0.000 0.972 108 N CB 0.777 39.334 38.487 0.117 0.000 1.207 108 N HN 0.157 nan 8.380 nan 0.000 0.525 109 K N 0.437 120.811 120.400 -0.044 0.000 2.098 109 K HA 0.291 4.576 4.320 -0.059 0.000 0.258 109 K C -0.065 176.536 176.600 0.003 0.000 0.973 109 K CA -0.507 55.761 56.287 -0.032 0.000 0.898 109 K CB 0.762 33.233 32.500 -0.047 0.000 1.057 109 K HN 0.378 nan 8.250 nan 0.000 0.447 110 T N 0.568 115.120 114.554 -0.005 0.000 2.903 110 T HA 0.180 4.494 4.350 -0.059 0.000 0.314 110 T C 1.316 176.012 174.700 -0.006 0.000 1.078 110 T CA 0.928 63.025 62.100 -0.005 0.000 1.114 110 T CB 0.679 69.532 68.868 -0.026 0.000 0.987 110 T HN 0.908 nan 8.240 nan 0.000 0.548 111 G N 2.113 110.911 108.800 -0.003 0.000 2.284 111 G HA2 -0.232 3.693 3.960 -0.059 0.000 0.247 111 G HA3 -0.232 3.693 3.960 -0.059 0.000 0.247 111 G C -0.050 174.849 174.900 -0.002 0.000 1.012 111 G CA -0.016 45.082 45.100 -0.005 0.000 0.618 111 G HN 0.707 nan 8.290 nan 0.000 0.521 112 D N 1.114 121.517 120.400 0.005 0.000 2.423 112 D HA 0.393 4.997 4.640 -0.059 0.000 0.238 112 D C 1.315 177.612 176.300 -0.006 0.000 1.142 112 D CA -0.126 53.875 54.000 0.002 0.000 0.884 112 D CB 0.484 41.291 40.800 0.012 0.000 1.199 112 D HN 0.103 nan 8.370 nan 0.000 0.438 113 D N 0.808 121.193 120.400 -0.025 0.000 2.104 113 D HA -0.161 4.443 4.640 -0.059 0.000 0.194 113 D C 1.930 178.179 176.300 -0.084 0.000 0.994 113 D CA 0.690 54.653 54.000 -0.063 0.000 0.830 113 D CB -0.125 40.638 40.800 -0.062 0.000 0.959 113 D HN 0.436 nan 8.370 nan 0.000 0.452 114 I N 0.063 120.593 120.570 -0.066 0.000 2.361 114 I HA -0.238 3.897 4.170 -0.059 0.000 0.251 114 I C 1.945 178.119 176.117 0.096 0.000 1.133 114 I CA 0.753 62.023 61.300 -0.051 0.000 1.413 114 I CB 0.197 38.132 38.000 -0.109 0.000 1.073 114 I HN -0.140 nan 8.210 nan 0.000 0.424 115 V N 0.236 120.215 119.914 0.108 0.000 2.295 115 V HA -0.257 3.827 4.120 -0.059 0.000 0.246 115 V C 2.418 178.610 176.094 0.163 0.000 1.049 115 V CA 1.781 64.204 62.300 0.206 0.000 1.024 115 V CB -0.364 31.566 31.823 0.178 0.000 0.648 115 V HN 0.311 nan 8.190 nan 0.000 0.447 116 V N -0.400 119.547 119.914 0.055 0.000 2.392 116 V HA -0.356 3.729 4.120 -0.059 0.000 0.249 116 V C 2.328 178.425 176.094 0.006 0.000 1.059 116 V CA 2.439 64.749 62.300 0.016 0.000 1.051 116 V CB -0.642 31.157 31.823 -0.039 0.000 0.658 116 V HN 0.484 nan 8.190 nan 0.000 0.455 117 M N -0.241 119.326 119.600 -0.055 0.000 2.175 117 M HA -0.083 4.362 4.480 -0.059 0.000 0.264 117 M C 2.326 178.691 176.300 0.108 0.000 1.063 117 M CA 1.954 57.227 55.300 -0.045 0.000 1.119 117 M CB -0.512 32.020 32.600 -0.114 0.000 1.377 117 M HN 0.370 nan 8.290 nan 0.000 0.415 118 A N -0.024 122.874 122.820 0.130 0.000 1.929 118 A HA -0.164 4.121 4.320 -0.059 0.000 0.216 118 A C 2.002 179.580 177.584 -0.010 0.000 1.176 118 A CA 1.297 53.327 52.037 -0.011 0.000 0.628 118 A CB -0.551 18.469 19.000 0.032 0.000 0.816 118 A HN 0.543 nan 8.150 nan 0.000 0.444 119 Q N -0.564 119.302 119.800 0.111 0.000 2.167 119 Q HA -0.033 4.272 4.340 -0.059 0.000 0.202 119 Q C 2.364 178.340 176.000 -0.041 0.000 0.970 119 Q CA 1.153 56.976 55.803 0.033 0.000 0.855 119 Q CB -0.341 28.414 28.738 0.029 0.000 0.911 119 Q HN 0.684 nan 8.270 nan 0.000 0.438 120 A N 0.940 123.775 122.820 0.024 0.000 1.873 120 A HA -0.134 4.151 4.320 -0.059 0.000 0.215 120 A C 2.050 179.577 177.584 -0.096 0.000 1.186 120 A CA 0.990 53.048 52.037 0.034 0.000 0.616 120 A CB -0.632 18.514 19.000 0.243 0.000 0.823 120 A HN 0.274 nan 8.150 nan 0.000 0.442 121 L N -0.743 120.405 121.223 -0.125 0.000 2.083 121 L HA -0.192 4.112 4.340 -0.059 0.000 0.209 121 L C 2.641 179.440 176.870 -0.118 0.000 1.083 121 L CA 1.795 56.559 54.840 -0.128 0.000 0.752 121 L CB -0.443 41.583 42.059 -0.055 0.000 0.899 121 L HN 0.626 nan 8.230 nan 0.000 0.433 122 E N 0.680 120.610 120.200 -0.450 0.000 2.152 122 E HA -0.256 4.059 4.350 -0.059 0.000 0.192 122 E C 2.224 178.705 176.600 -0.199 0.000 0.983 122 E CA 0.940 56.886 56.400 -0.757 0.000 0.818 122 E CB 0.142 29.122 29.700 -1.200 0.000 0.758 122 E HN 0.315 nan 8.360 nan 0.000 0.467 123 K N 0.404 120.722 120.400 -0.136 0.000 2.026 123 K HA -0.174 4.111 4.320 -0.059 0.000 0.208 123 K C 2.285 178.875 176.600 -0.016 0.000 1.048 123 K CA 1.193 57.447 56.287 -0.056 0.000 0.929 123 K CB -0.174 32.302 32.500 -0.041 0.000 0.713 123 K HN 0.181 nan 8.250 nan 0.000 0.439 124 L N 0.926 122.144 121.223 -0.009 0.000 2.131 124 L HA -0.101 4.203 4.340 -0.059 0.000 0.210 124 L C 1.959 178.856 176.870 0.045 0.000 1.092 124 L CA 1.511 56.362 54.840 0.018 0.000 0.759 124 L CB -0.677 41.391 42.059 0.015 0.000 0.903 124 L HN 0.251 nan 8.230 nan 0.000 0.435 125 F N -0.010 119.890 119.950 -0.083 0.000 2.075 125 F HA -0.223 4.281 4.527 -0.038 0.000 0.297 125 F C 2.232 177.982 175.800 -0.082 0.000 1.113 125 F CA 2.091 60.033 58.000 -0.096 0.000 1.218 125 F CB -0.273 38.699 39.000 -0.047 0.000 0.984 125 F HN 0.069 nan 8.300 nan 0.000 0.472 126 M N -0.125 119.443 119.600 -0.053 0.000 2.159 126 M HA -0.247 4.197 4.480 -0.059 0.000 0.263 126 M C 2.363 178.572 176.300 -0.152 0.000 1.063 126 M CA 1.868 57.084 55.300 -0.141 0.000 1.110 126 M CB -0.699 31.892 32.600 -0.014 0.000 1.374 126 M HN 0.343 nan 8.290 nan 0.000 0.411 127 Q N 0.643 120.389 119.800 -0.090 0.000 2.020 127 Q HA -0.186 4.119 4.340 -0.059 0.000 0.202 127 Q C 1.972 177.934 176.000 -0.062 0.000 0.982 127 Q CA 1.345 57.114 55.803 -0.058 0.000 0.838 127 Q CB 0.178 28.901 28.738 -0.024 0.000 0.899 127 Q HN 0.253 nan 8.270 nan 0.000 0.423 128 K N 0.394 120.747 120.400 -0.079 0.000 2.097 128 K HA -0.134 4.151 4.320 -0.059 0.000 0.205 128 K C 2.043 178.655 176.600 0.020 0.000 1.050 128 K CA 0.568 56.843 56.287 -0.020 0.000 0.938 128 K CB -0.485 31.972 32.500 -0.072 0.000 0.718 128 K HN 0.211 nan 8.250 nan 0.000 0.442 129 L N 1.938 123.032 121.223 -0.216 0.000 2.131 129 L HA -0.157 4.148 4.340 -0.059 0.000 0.210 129 L C 2.214 178.988 176.870 -0.161 0.000 1.092 129 L CA 1.731 56.422 54.840 -0.248 0.000 0.759 129 L CB -0.761 40.972 42.059 -0.544 0.000 0.903 129 L HN 0.240 nan 8.230 nan 0.000 0.435 130 S N -1.682 113.940 115.700 -0.130 0.000 2.442 130 S HA -0.207 4.227 4.470 -0.059 0.000 0.236 130 S C 1.588 176.116 174.600 -0.120 0.000 1.007 130 S CA 0.995 59.130 58.200 -0.109 0.000 0.965 130 S CB -0.461 62.694 63.200 -0.076 0.000 0.773 130 S HN 0.690 nan 8.310 nan 0.000 0.504 131 Q N 0.232 119.969 119.800 -0.104 0.000 2.220 131 Q HA 0.384 4.689 4.340 -0.059 0.000 0.205 131 Q C 0.148 175.838 176.000 -0.516 0.000 0.865 131 Q CA -0.310 55.405 55.803 -0.148 0.000 0.960 131 Q CB 0.203 28.959 28.738 0.031 0.000 1.097 131 Q HN 0.654 nan 8.270 nan 0.000 0.493 132 M N 3.073 122.259 119.600 -0.691 0.000 2.217 132 M HA 0.226 4.670 4.480 -0.059 0.000 0.354 132 M C -2.130 173.796 176.300 -0.624 0.000 1.225 132 M CA -1.849 52.736 55.300 -1.192 0.000 1.137 132 M CB 0.720 32.934 32.600 -0.644 0.000 1.576 132 M HN -0.142 nan 8.290 nan 0.000 0.461 133 P HA -0.067 nan 4.420 nan 0.000 0.265 133 P C -1.422 175.764 177.300 -0.189 0.000 1.193 133 P CA 0.122 63.055 63.100 -0.278 0.000 0.765 133 P CB 0.430 32.010 31.700 -0.200 0.000 0.823 134 Q N 2.190 121.909 119.800 -0.135 0.000 2.392 134 Q HA 0.018 4.322 4.340 -0.059 0.000 0.262 134 Q C -0.335 175.626 176.000 -0.066 0.000 1.003 134 Q CA -0.207 55.539 55.803 -0.094 0.000 0.888 134 Q CB 0.497 29.190 28.738 -0.075 0.000 1.260 134 Q HN 0.351 nan 8.270 nan 0.000 0.435 135 E N 2.849 123.019 120.200 -0.051 0.000 2.438 135 E HA -0.081 4.233 4.350 -0.059 0.000 0.261 135 E C -0.230 176.354 176.600 -0.026 0.000 1.103 135 E CA 0.674 57.054 56.400 -0.032 0.000 0.959 135 E CB 0.194 29.881 29.700 -0.022 0.000 0.958 135 E HN 0.667 nan 8.360 nan 0.000 0.447 136 E N 0.000 120.189 120.200 -0.018 0.000 2.725 136 E HA 0.000 4.315 4.350 -0.059 0.000 0.291 136 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 136 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440