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 3e86_1_A DATA FIRST_RESID 23 DATA SEQUENCE EFQVLFVLTI LTLISGTIFY STVEGLRPID ALYFSVVTLT TVGDGNFSPQ DATA SEQUENCE TDFGKIFTIL YIFIGIGLVF GFIHKLAVNV QLPSILSNLV P 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.707 176.600 0.178 0.000 1.382 23 E CA 0.000 56.478 56.400 0.129 0.000 0.976 23 E CB 0.000 29.774 29.700 0.123 0.000 0.812 24 F N 2.900 122.905 119.950 0.092 0.000 2.171 24 F HA -0.060 4.468 4.527 0.001 0.000 0.300 24 F C 2.226 178.159 175.800 0.222 0.000 1.090 24 F CA 2.165 60.252 58.000 0.144 0.000 1.293 24 F CB 0.166 39.204 39.000 0.064 0.000 1.013 24 F HN 0.116 nan 8.300 nan 0.000 0.486 25 Q N -0.299 119.613 119.800 0.186 0.000 2.079 25 Q HA -0.149 4.192 4.340 0.000 0.000 0.200 25 Q C 2.313 178.364 176.000 0.084 0.000 0.974 25 Q CA 1.861 57.740 55.803 0.127 0.000 0.840 25 Q CB -0.406 28.422 28.738 0.150 0.000 0.898 25 Q HN 0.363 nan 8.270 nan 0.000 0.430 26 V N 1.147 121.101 119.914 0.066 0.000 2.358 26 V HA -0.220 3.900 4.120 0.000 0.000 0.246 26 V C 2.170 178.258 176.094 -0.010 0.000 1.047 26 V CA 1.360 63.678 62.300 0.031 0.000 1.035 26 V CB -0.469 31.376 31.823 0.038 0.000 0.658 26 V HN 0.334 nan 8.190 nan 0.000 0.452 27 L N -1.163 120.069 121.223 0.015 0.000 2.141 27 L HA -0.164 4.176 4.340 0.000 0.000 0.209 27 L C 2.369 179.143 176.870 -0.160 0.000 1.094 27 L CA 1.624 56.473 54.840 0.015 0.000 0.763 27 L CB -0.544 41.622 42.059 0.178 0.000 0.908 27 L HN 0.380 nan 8.230 nan 0.000 0.437 28 F N 0.270 119.994 119.950 -0.377 0.000 2.113 28 F HA -0.177 4.351 4.527 0.001 0.000 0.297 28 F C 2.254 177.797 175.800 -0.427 0.000 1.103 28 F CA 1.499 59.124 58.000 -0.625 0.000 1.248 28 F CB -0.383 38.316 39.000 -0.500 0.000 0.999 28 F HN -0.272 nan 8.300 nan 0.000 0.475 29 V N 0.907 120.641 119.914 -0.300 0.000 2.295 29 V HA -0.317 3.803 4.120 0.000 0.000 0.246 29 V C 2.571 178.473 176.094 -0.320 0.000 1.049 29 V CA 2.071 64.186 62.300 -0.310 0.000 1.024 29 V CB -0.802 30.969 31.823 -0.088 0.000 0.648 29 V HN 0.391 nan 8.190 nan 0.000 0.447 30 L N -0.415 120.666 121.223 -0.236 0.000 2.083 30 L HA -0.190 4.150 4.340 0.000 0.000 0.209 30 L C 2.614 179.329 176.870 -0.257 0.000 1.083 30 L CA 1.960 56.687 54.840 -0.189 0.000 0.752 30 L CB -0.852 41.136 42.059 -0.117 0.000 0.899 30 L HN 0.373 nan 8.230 nan 0.000 0.433 31 T N -0.063 114.247 114.554 -0.406 0.000 2.777 31 T HA -0.110 4.240 4.350 0.000 0.000 0.266 31 T C 1.946 176.393 174.700 -0.422 0.000 1.040 31 T CA 0.949 62.777 62.100 -0.454 0.000 1.141 31 T CB -0.020 68.389 68.868 -0.764 0.000 0.868 31 T HN 0.083 nan 8.240 nan 0.000 0.444 32 I N 1.287 121.525 120.570 -0.554 0.000 2.226 32 I HA -0.085 4.085 4.170 0.000 0.000 0.245 32 I C 2.310 178.289 176.117 -0.229 0.000 1.100 32 I CA 1.285 62.322 61.300 -0.440 0.000 1.374 32 I CB -1.302 36.354 38.000 -0.573 0.000 1.057 32 I HN 0.287 nan 8.210 nan 0.000 0.413 33 L N -0.035 121.072 121.223 -0.193 0.000 2.083 33 L HA -0.189 4.152 4.340 0.000 0.000 0.209 33 L C 2.528 179.383 176.870 -0.025 0.000 1.083 33 L CA 1.375 56.160 54.840 -0.091 0.000 0.752 33 L CB -0.996 41.016 42.059 -0.077 0.000 0.899 33 L HN 0.211 nan 8.230 nan 0.000 0.433 34 T N 0.242 114.775 114.554 -0.036 0.000 2.777 34 T HA -0.107 4.243 4.350 0.000 0.000 0.266 34 T C 1.970 176.775 174.700 0.175 0.000 1.040 34 T CA 1.124 63.261 62.100 0.063 0.000 1.141 34 T CB -0.154 68.685 68.868 -0.048 0.000 0.868 34 T HN 0.195 nan 8.240 nan 0.000 0.444 35 L N 0.229 121.486 121.223 0.058 0.000 2.156 35 L HA 0.050 4.390 4.340 0.000 0.000 0.208 35 L C 2.387 179.321 176.870 0.106 0.000 1.095 35 L CA 0.936 55.842 54.840 0.110 0.000 0.770 35 L CB -0.527 41.528 42.059 -0.007 0.000 0.914 35 L HN 0.273 nan 8.230 nan 0.000 0.439 36 I N -0.890 119.705 120.570 0.041 0.000 2.226 36 I HA -0.293 3.878 4.170 0.000 0.000 0.245 36 I C 2.835 178.986 176.117 0.056 0.000 1.100 36 I CA 1.274 62.593 61.300 0.032 0.000 1.374 36 I CB -0.265 37.733 38.000 -0.004 0.000 1.057 36 I HN 0.222 nan 8.210 nan 0.000 0.413 37 S N 0.881 116.634 115.700 0.089 0.000 2.368 37 S HA -0.141 4.329 4.470 0.000 0.000 0.225 37 S C 2.117 176.744 174.600 0.045 0.000 1.030 37 S CA 1.723 59.977 58.200 0.091 0.000 0.999 37 S CB -0.609 62.692 63.200 0.167 0.000 0.844 37 S HN 0.547 nan 8.310 nan 0.000 0.459 38 G N 0.123 108.982 108.800 0.099 0.000 2.408 38 G HA2 -0.130 3.831 3.960 0.000 0.000 0.217 38 G HA3 -0.130 3.831 3.960 0.000 0.000 0.217 38 G C 1.508 176.492 174.900 0.141 0.000 1.150 38 G CA 1.408 46.499 45.100 -0.015 0.000 0.776 38 G HN 0.561 nan 8.290 nan 0.000 0.542 39 T N 1.429 116.074 114.554 0.152 0.000 2.708 39 T HA -0.067 4.284 4.350 0.000 0.000 0.266 39 T C 2.382 177.099 174.700 0.028 0.000 1.037 39 T CA 1.066 63.240 62.100 0.124 0.000 1.146 39 T CB -0.154 68.763 68.868 0.082 0.000 0.865 39 T HN 0.258 nan 8.240 nan 0.000 0.435 40 I N 0.113 120.670 120.570 -0.022 0.000 2.252 40 I HA -0.101 4.069 4.170 0.000 0.000 0.245 40 I C 2.126 178.120 176.117 -0.204 0.000 1.102 40 I CA 1.244 62.492 61.300 -0.086 0.000 1.385 40 I CB -0.393 37.569 38.000 -0.064 0.000 1.064 40 I HN 0.140 nan 8.210 nan 0.000 0.414 41 F N 1.265 120.948 119.950 -0.444 0.000 2.069 41 F HA -0.296 4.231 4.527 -0.001 0.000 0.298 41 F C 2.349 177.747 175.800 -0.670 0.000 1.113 41 F CA 1.780 59.310 58.000 -0.782 0.000 1.214 41 F CB -0.560 37.504 39.000 -1.560 0.000 0.978 41 F HN -0.037 nan 8.300 nan 0.000 0.474 42 Y N 0.157 120.337 120.300 -0.200 0.000 2.352 42 Y HA -0.181 4.370 4.550 0.002 0.000 0.292 42 Y C 2.851 178.588 175.900 -0.272 0.000 1.136 42 Y CA 1.042 59.026 58.100 -0.193 0.000 1.227 42 Y CB -0.702 37.777 38.460 0.032 0.000 0.991 42 Y HN 0.188 nan 8.280 nan 0.000 0.545 43 S N -1.643 113.994 115.700 -0.105 0.000 2.406 43 S HA -0.122 4.348 4.470 0.000 0.000 0.228 43 S C 1.785 176.271 174.600 -0.190 0.000 1.020 43 S CA 1.387 59.514 58.200 -0.123 0.000 0.965 43 S CB -0.703 62.448 63.200 -0.082 0.000 0.798 43 S HN 0.314 nan 8.310 nan 0.000 0.488 44 T N 2.106 116.485 114.554 -0.293 0.000 2.781 44 T HA 0.126 4.476 4.350 0.000 0.000 0.252 44 T C 1.946 176.428 174.700 -0.363 0.000 1.039 44 T CA 1.227 63.145 62.100 -0.304 0.000 1.147 44 T CB -0.423 68.249 68.868 -0.327 0.000 0.865 44 T HN 0.253 nan 8.240 nan 0.000 0.423 45 V N 1.566 121.097 119.914 -0.638 0.000 2.488 45 V HA 0.007 4.128 4.120 0.000 0.000 0.246 45 V C 2.230 178.130 176.094 -0.324 0.000 1.046 45 V CA 1.282 63.219 62.300 -0.605 0.000 1.053 45 V CB -0.337 30.723 31.823 -1.272 0.000 0.679 45 V HN 0.392 nan 8.190 nan 0.000 0.458 46 E N -0.176 119.867 120.200 -0.262 0.000 2.474 46 E HA 0.186 4.537 4.350 0.000 0.000 0.195 46 E C 1.722 178.289 176.600 -0.055 0.000 1.039 46 E CA 0.725 57.106 56.400 -0.032 0.000 0.881 46 E CB 0.499 30.315 29.700 0.193 0.000 0.970 46 E HN 0.600 nan 8.360 nan 0.000 0.486 47 G N 1.943 110.673 108.800 -0.118 0.000 2.168 47 G HA2 -0.300 3.661 3.960 0.000 0.000 0.257 47 G HA3 -0.300 3.661 3.960 0.000 0.000 0.257 47 G C 0.338 175.167 174.900 -0.117 0.000 0.997 47 G CA 0.370 45.409 45.100 -0.102 0.000 0.708 47 G HN 0.212 nan 8.290 nan 0.000 0.520 48 L N -0.286 120.843 121.223 -0.156 0.000 2.436 48 L HA 0.406 4.746 4.340 0.000 0.000 0.265 48 L C 1.524 178.322 176.870 -0.120 0.000 1.168 48 L CA -0.840 53.885 54.840 -0.191 0.000 0.815 48 L CB 0.466 42.352 42.059 -0.289 0.000 1.109 48 L HN 0.160 nan 8.230 nan 0.000 0.462 49 R N 2.237 122.672 120.500 -0.108 0.000 2.643 49 R HA 0.035 4.375 4.340 0.000 0.000 0.270 49 R C -1.550 174.720 176.300 -0.049 0.000 1.061 49 R CA -1.253 54.805 56.100 -0.069 0.000 1.107 49 R CB 0.064 30.327 30.300 -0.062 0.000 0.999 49 R HN 0.368 nan 8.270 nan 0.000 0.460 50 P HA -0.239 nan 4.420 nan 0.000 0.216 50 P C 1.113 178.426 177.300 0.021 0.000 1.154 50 P CA 1.113 64.210 63.100 -0.004 0.000 0.865 50 P CB 0.069 31.766 31.700 -0.006 0.000 0.789 51 I N -0.434 120.145 120.570 0.015 0.000 2.286 51 I HA -0.197 3.973 4.170 0.000 0.000 0.248 51 I C 1.318 177.476 176.117 0.068 0.000 1.115 51 I CA 1.869 63.193 61.300 0.040 0.000 1.392 51 I CB -0.811 37.201 38.000 0.020 0.000 1.065 51 I HN -0.170 nan 8.210 nan 0.000 0.418 52 D N 0.693 121.102 120.400 0.014 0.000 2.183 52 D HA -0.039 4.601 4.640 0.000 0.000 0.203 52 D C 2.244 178.579 176.300 0.058 0.000 0.969 52 D CA 1.357 55.360 54.000 0.005 0.000 0.842 52 D CB -0.189 40.540 40.800 -0.120 0.000 0.957 52 D HN 0.477 nan 8.370 nan 0.000 0.484 53 A N 0.681 123.526 122.820 0.041 0.000 1.930 53 A HA -0.101 4.220 4.320 0.000 0.000 0.217 53 A C 2.123 179.839 177.584 0.220 0.000 1.175 53 A CA 0.802 52.918 52.037 0.131 0.000 0.627 53 A CB -0.559 18.517 19.000 0.128 0.000 0.815 53 A HN 0.240 nan 8.150 nan 0.000 0.443 54 L N -1.663 119.660 121.223 0.165 0.000 2.056 54 L HA -0.098 4.242 4.340 0.000 0.000 0.207 54 L C 2.273 179.233 176.870 0.150 0.000 1.078 54 L CA 2.277 57.208 54.840 0.152 0.000 0.749 54 L CB -0.901 41.223 42.059 0.108 0.000 0.901 54 L HN 0.504 nan 8.230 nan 0.000 0.433 55 Y N -0.885 119.454 120.300 0.065 0.000 2.145 55 Y HA -0.329 4.221 4.550 0.000 0.000 0.286 55 Y C 2.366 178.307 175.900 0.068 0.000 1.145 55 Y CA 2.197 60.330 58.100 0.055 0.000 1.148 55 Y CB -0.587 37.899 38.460 0.044 0.000 0.981 55 Y HN 0.288 nan 8.280 nan 0.000 0.507 56 F N 0.409 120.397 119.950 0.064 0.000 2.126 56 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 56 F C 2.449 178.213 175.800 -0.061 0.000 1.096 56 F CA 1.950 59.920 58.000 -0.050 0.000 1.255 56 F CB -0.780 38.102 39.000 -0.196 0.000 0.997 56 F HN 0.007 nan 8.300 nan 0.000 0.479 57 S N -0.329 115.389 115.700 0.030 0.000 2.368 57 S HA -0.167 4.303 4.470 0.000 0.000 0.225 57 S C 2.239 176.827 174.600 -0.019 0.000 1.030 57 S CA 1.355 59.662 58.200 0.179 0.000 0.999 57 S CB -0.652 62.793 63.200 0.408 0.000 0.844 57 S HN 0.248 nan 8.310 nan 0.000 0.459 58 V N 2.091 121.937 119.914 -0.113 0.000 2.307 58 V HA -0.140 3.980 4.120 0.000 0.000 0.245 58 V C 2.508 178.440 176.094 -0.270 0.000 1.045 58 V CA 1.774 63.964 62.300 -0.183 0.000 1.024 58 V CB -0.861 30.851 31.823 -0.186 0.000 0.651 58 V HN 0.575 nan 8.190 nan 0.000 0.449 59 V N -2.616 117.054 119.914 -0.406 0.000 2.759 59 V HA -0.163 3.957 4.120 0.000 0.000 0.256 59 V C 2.111 178.028 176.094 -0.294 0.000 1.080 59 V CA 2.273 64.359 62.300 -0.358 0.000 1.101 59 V CB -1.225 30.340 31.823 -0.430 0.000 0.698 59 V HN 0.525 nan 8.190 nan 0.000 0.477 60 T N 1.343 115.657 114.554 -0.399 0.000 2.732 60 T HA 0.091 4.442 4.350 0.000 0.000 0.261 60 T C 1.859 176.437 174.700 -0.204 0.000 1.040 60 T CA 1.922 63.811 62.100 -0.353 0.000 1.145 60 T CB -0.345 68.223 68.868 -0.500 0.000 0.866 60 T HN 0.416 nan 8.240 nan 0.000 0.427 61 L N 1.525 122.627 121.223 -0.201 0.000 2.275 61 L HA -0.037 4.303 4.340 0.000 0.000 0.215 61 L C 2.691 179.509 176.870 -0.085 0.000 1.119 61 L CA 1.291 56.017 54.840 -0.191 0.000 0.790 61 L CB -0.913 40.976 42.059 -0.282 0.000 0.919 61 L HN 0.461 nan 8.230 nan 0.000 0.443 62 T N -5.200 109.293 114.554 -0.102 0.000 3.129 62 T HA -0.017 4.334 4.350 0.000 0.000 0.251 62 T C 1.222 176.034 174.700 0.186 0.000 1.117 62 T CA 0.753 62.834 62.100 -0.032 0.000 1.034 62 T CB -0.088 68.695 68.868 -0.143 0.000 0.968 62 T HN 0.464 nan 8.240 nan 0.000 0.526 63 T N -1.609 112.978 114.554 0.055 0.000 6.412 63 T HA -0.274 4.077 4.350 0.000 0.000 0.279 63 T C 1.147 175.844 174.700 -0.005 0.000 2.177 63 T CA 0.762 62.870 62.100 0.013 0.000 3.599 63 T CB -2.673 66.205 68.868 0.017 0.000 1.259 63 T HN 0.355 nan 8.240 nan 0.000 1.146 64 V N 1.732 121.636 119.914 -0.016 0.000 2.287 64 V HA 0.323 4.443 4.120 0.000 0.000 0.248 64 V C 2.344 178.427 176.094 -0.020 0.000 1.053 64 V CA 2.392 64.682 62.300 -0.017 0.000 1.027 64 V CB -1.548 30.250 31.823 -0.041 0.000 0.646 64 V HN 2.048 nan 8.190 nan 0.000 0.447 65 G N -0.102 108.662 108.800 -0.061 0.000 2.781 65 G HA2 -0.166 3.795 3.960 0.000 0.000 0.683 65 G HA3 -0.166 3.795 3.960 0.000 0.000 0.683 65 G C -0.866 174.062 174.900 0.047 0.000 1.390 65 G CA 0.005 45.087 45.100 -0.030 0.000 0.850 65 G HN 0.578 nan 8.290 nan 0.000 0.557 66 D N -0.822 119.670 120.400 0.152 0.000 2.505 66 D HA 0.616 5.256 4.640 0.000 0.000 0.249 66 D C 1.224 177.653 176.300 0.216 0.000 1.082 66 D CA 0.512 54.673 54.000 0.268 0.000 0.839 66 D CB 1.145 42.231 40.800 0.476 0.000 1.317 66 D HN 0.810 nan 8.370 nan 0.000 0.497 67 G N 2.595 111.497 108.800 0.170 0.000 2.920 67 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 67 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 67 G C 0.869 175.836 174.900 0.113 0.000 1.159 67 G CA 0.146 45.317 45.100 0.119 0.000 0.784 67 G HN 0.489 nan 8.290 nan 0.000 0.535 68 N N -1.262 117.531 118.700 0.154 0.000 2.571 68 N HA 0.209 4.949 4.740 0.000 0.000 0.195 68 N C -0.225 175.378 175.510 0.156 0.000 1.040 68 N CA -0.351 52.779 53.050 0.132 0.000 0.890 68 N CB 0.366 38.927 38.487 0.123 0.000 1.233 68 N HN 0.217 nan 8.380 nan 0.000 0.435 69 F N 1.132 121.112 119.950 0.050 0.000 2.421 69 F HA 0.587 5.114 4.527 -0.000 0.000 0.337 69 F C -0.695 175.087 175.800 -0.030 0.000 1.105 69 F CA -0.496 57.481 58.000 -0.039 0.000 1.049 69 F CB 1.172 40.086 39.000 -0.144 0.000 1.139 69 F HN -0.229 nan 8.300 nan 0.000 0.479 70 S N 6.041 121.101 115.700 -1.068 0.000 2.549 70 S HA 0.480 4.951 4.470 0.000 0.000 0.280 70 S C -2.826 170.997 174.600 -1.296 0.000 1.109 70 S CA -1.265 56.468 58.200 -0.779 0.000 0.905 70 S CB 2.218 65.243 63.200 -0.293 0.000 1.081 70 S HN 0.437 nan 8.310 nan 0.000 0.477 71 P HA 0.085 nan 4.420 nan 0.000 0.265 71 P C -0.352 176.813 177.300 -0.225 0.000 1.193 71 P CA 0.239 63.140 63.100 -0.332 0.000 0.765 71 P CB 0.515 32.293 31.700 0.131 0.000 0.823 72 Q N 0.294 120.028 119.800 -0.111 0.000 2.391 72 Q HA 0.048 4.388 4.340 0.000 0.000 0.211 72 Q C 0.867 176.886 176.000 0.031 0.000 0.908 72 Q CA 0.604 56.378 55.803 -0.048 0.000 0.920 72 Q CB 0.128 28.856 28.738 -0.018 0.000 1.056 72 Q HN 0.605 nan 8.270 nan 0.000 0.523 73 T N -1.859 112.745 114.554 0.085 0.000 2.928 73 T HA 0.171 4.522 4.350 0.000 0.000 0.284 73 T C 0.340 175.143 174.700 0.173 0.000 1.008 73 T CA -0.740 61.434 62.100 0.125 0.000 1.057 73 T CB 1.522 70.479 68.868 0.149 0.000 1.018 73 T HN -0.197 nan 8.240 nan 0.000 0.493 74 D N 0.245 120.747 120.400 0.171 0.000 2.144 74 D HA -0.042 4.598 4.640 0.000 0.000 0.199 74 D C 1.415 177.901 176.300 0.310 0.000 0.984 74 D CA 0.908 55.021 54.000 0.188 0.000 0.834 74 D CB -0.305 40.574 40.800 0.131 0.000 0.955 74 D HN 0.679 nan 8.370 nan 0.000 0.465 75 F N 1.120 121.160 119.950 0.151 0.000 2.134 75 F HA -0.170 4.358 4.527 0.001 0.000 0.299 75 F C 2.243 178.256 175.800 0.355 0.000 1.097 75 F CA 1.110 59.241 58.000 0.219 0.000 1.264 75 F CB 0.085 39.201 39.000 0.193 0.000 1.001 75 F HN 0.013 nan 8.300 nan 0.000 0.479 76 G N 0.329 109.399 108.800 0.451 0.000 2.422 76 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 76 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 76 G C 1.554 176.698 174.900 0.407 0.000 1.146 76 G CA 0.725 46.103 45.100 0.464 0.000 0.769 76 G HN 0.299 nan 8.290 nan 0.000 0.547 77 K N -0.128 120.457 120.400 0.307 0.000 2.057 77 K HA 0.106 4.427 4.320 0.000 0.000 0.206 77 K C 2.407 179.149 176.600 0.237 0.000 1.050 77 K CA 0.813 57.246 56.287 0.243 0.000 0.935 77 K CB -0.200 32.403 32.500 0.171 0.000 0.715 77 K HN 0.308 nan 8.250 nan 0.000 0.439 78 I N 0.334 121.058 120.570 0.258 0.000 2.179 78 I HA -0.266 3.904 4.170 0.000 0.000 0.242 78 I C 2.226 178.457 176.117 0.190 0.000 1.088 78 I CA 1.151 62.584 61.300 0.221 0.000 1.357 78 I CB -0.248 37.899 38.000 0.244 0.000 1.051 78 I HN 0.071 nan 8.210 nan 0.000 0.409 79 F N 1.739 121.705 119.950 0.026 0.000 2.095 79 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 79 F C 2.561 178.286 175.800 -0.124 0.000 1.104 79 F CA 2.219 60.061 58.000 -0.263 0.000 1.232 79 F CB -0.551 37.772 39.000 -1.128 0.000 0.987 79 F HN -0.052 nan 8.300 nan 0.000 0.475 80 T N 1.578 116.223 114.554 0.151 0.000 2.720 80 T HA -0.212 4.138 4.350 0.000 0.000 0.268 80 T C 2.064 176.834 174.700 0.117 0.000 1.037 80 T CA 1.987 64.239 62.100 0.254 0.000 1.144 80 T CB -0.516 68.628 68.868 0.460 0.000 0.864 80 T HN 0.304 nan 8.240 nan 0.000 0.444 81 I N 0.669 121.309 120.570 0.117 0.000 2.127 81 I HA -0.162 4.008 4.170 0.000 0.000 0.241 81 I C 2.265 178.484 176.117 0.170 0.000 1.075 81 I CA 1.356 62.743 61.300 0.146 0.000 1.334 81 I CB -0.397 37.710 38.000 0.179 0.000 1.040 81 I HN 0.203 nan 8.210 nan 0.000 0.405 82 L N -0.846 120.409 121.223 0.053 0.000 2.093 82 L HA -0.240 4.100 4.340 0.000 0.000 0.208 82 L C 2.631 179.472 176.870 -0.048 0.000 1.085 82 L CA 1.440 56.294 54.840 0.022 0.000 0.755 82 L CB -0.778 41.240 42.059 -0.068 0.000 0.904 82 L HN 0.257 nan 8.230 nan 0.000 0.435 83 Y N 0.763 120.802 120.300 -0.435 0.000 2.181 83 Y HA -0.272 4.279 4.550 0.000 0.000 0.288 83 Y C 2.501 178.281 175.900 -0.200 0.000 1.146 83 Y CA 1.429 59.256 58.100 -0.456 0.000 1.164 83 Y CB 0.075 38.114 38.460 -0.702 0.000 0.982 83 Y HN 0.018 nan 8.280 nan 0.000 0.515 84 I N -0.977 119.522 120.570 -0.118 0.000 2.142 84 I HA -0.336 3.834 4.170 0.000 0.000 0.240 84 I C 1.892 177.854 176.117 -0.257 0.000 1.078 84 I CA 1.365 62.521 61.300 -0.239 0.000 1.343 84 I CB -0.513 37.324 38.000 -0.271 0.000 1.046 84 I HN 0.148 nan 8.210 nan 0.000 0.405 85 F N 0.754 120.649 119.950 -0.093 0.000 2.171 85 F HA -0.197 4.330 4.527 0.000 0.000 0.300 85 F C 2.308 178.055 175.800 -0.089 0.000 1.090 85 F CA 1.574 59.529 58.000 -0.076 0.000 1.293 85 F CB -0.443 38.522 39.000 -0.057 0.000 1.013 85 F HN -0.025 nan 8.300 nan 0.000 0.486 86 I N -1.324 119.280 120.570 0.057 0.000 2.584 86 I HA -0.060 4.110 4.170 0.000 0.000 0.255 86 I C 2.533 178.597 176.117 -0.088 0.000 1.145 86 I CA 1.182 62.477 61.300 -0.010 0.000 1.462 86 I CB -0.778 37.210 38.000 -0.020 0.000 1.102 86 I HN 0.136 nan 8.210 nan 0.000 0.433 87 G N 0.651 109.325 108.800 -0.210 0.000 2.595 87 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 87 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 87 G C 1.643 176.431 174.900 -0.186 0.000 1.141 87 G CA -0.132 44.797 45.100 -0.285 0.000 0.806 87 G HN 0.203 nan 8.290 nan 0.000 0.530 88 I N 2.197 122.688 120.570 -0.132 0.000 2.163 88 I HA -0.089 4.081 4.170 0.000 0.000 0.243 88 I C 2.561 178.752 176.117 0.123 0.000 1.085 88 I CA 1.904 63.210 61.300 0.009 0.000 1.347 88 I CB -1.042 36.940 38.000 -0.030 0.000 1.044 88 I HN 0.172 nan 8.210 nan 0.000 0.408 89 G N 1.296 110.128 108.800 0.054 0.000 2.446 89 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 89 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 89 G C 1.657 176.611 174.900 0.091 0.000 1.168 89 G CA 1.061 46.207 45.100 0.077 0.000 0.771 89 G HN 0.471 nan 8.290 nan 0.000 0.551 90 L N 0.838 122.082 121.223 0.035 0.000 2.017 90 L HA -0.017 4.323 4.340 0.000 0.000 0.208 90 L C 2.865 179.756 176.870 0.035 0.000 1.073 90 L CA 1.644 56.497 54.840 0.022 0.000 0.745 90 L CB -0.720 41.317 42.059 -0.036 0.000 0.894 90 L HN 0.072 nan 8.230 nan 0.000 0.432 91 V N -0.474 119.424 119.914 -0.027 0.000 2.332 91 V HA -0.299 3.822 4.120 0.000 0.000 0.248 91 V C 2.353 178.372 176.094 -0.124 0.000 1.055 91 V CA 2.184 64.427 62.300 -0.095 0.000 1.038 91 V CB -0.799 30.890 31.823 -0.224 0.000 0.651 91 V HN 0.404 nan 8.190 nan 0.000 0.450 92 F N 0.976 120.954 119.950 0.047 0.000 2.325 92 F HA 0.082 4.609 4.527 0.000 0.000 0.299 92 F C 2.276 178.135 175.800 0.099 0.000 1.090 92 F CA 1.147 59.179 58.000 0.054 0.000 1.392 92 F CB -0.914 38.084 39.000 -0.003 0.000 1.053 92 F HN 0.184 nan 8.300 nan 0.000 0.521 93 G N -0.584 108.353 108.800 0.228 0.000 2.404 93 G HA2 -0.307 3.653 3.960 0.000 0.000 0.215 93 G HA3 -0.307 3.653 3.960 0.000 0.000 0.215 93 G C 1.677 176.718 174.900 0.235 0.000 1.174 93 G CA 0.609 45.844 45.100 0.225 0.000 0.780 93 G HN 0.398 nan 8.290 nan 0.000 0.537 94 F N 1.213 121.193 119.950 0.050 0.000 2.134 94 F HA -0.025 4.503 4.527 0.001 0.000 0.299 94 F C 2.434 178.280 175.800 0.077 0.000 1.097 94 F CA 1.297 59.312 58.000 0.024 0.000 1.264 94 F CB -0.044 38.920 39.000 -0.061 0.000 1.001 94 F HN 0.088 nan 8.300 nan 0.000 0.479 95 I N -0.281 120.228 120.570 -0.101 0.000 2.286 95 I HA -0.314 3.856 4.170 0.000 0.000 0.248 95 I C 2.389 178.474 176.117 -0.054 0.000 1.115 95 I CA 1.625 62.817 61.300 -0.179 0.000 1.392 95 I CB -0.729 37.193 38.000 -0.130 0.000 1.065 95 I HN 0.241 nan 8.210 nan 0.000 0.418 96 H N 1.699 120.759 119.070 -0.018 0.000 2.387 96 H HA -0.132 4.424 4.556 0.000 0.000 0.299 96 H C 2.005 177.328 175.328 -0.008 0.000 1.090 96 H CA 1.631 57.691 56.048 0.021 0.000 1.332 96 H CB 0.212 30.016 29.762 0.070 0.000 1.386 96 H HN 0.019 nan 8.280 nan 0.000 0.516 97 K N -0.072 120.263 120.400 -0.109 0.000 2.166 97 K HA -0.002 4.319 4.320 0.000 0.000 0.201 97 K C 2.167 178.709 176.600 -0.097 0.000 1.052 97 K CA 0.578 56.796 56.287 -0.115 0.000 0.969 97 K CB -0.603 31.947 32.500 0.082 0.000 0.761 97 K HN 0.292 nan 8.250 nan 0.000 0.459 98 L N 1.073 122.210 121.223 -0.144 0.000 2.265 98 L HA -0.066 4.274 4.340 0.000 0.000 0.215 98 L C 1.811 178.560 176.870 -0.202 0.000 1.117 98 L CA 1.597 56.331 54.840 -0.176 0.000 0.782 98 L CB -0.337 41.486 42.059 -0.394 0.000 0.914 98 L HN 0.123 nan 8.230 nan 0.000 0.441 99 A N -2.068 120.650 122.820 -0.170 0.000 1.993 99 A HA 0.152 4.472 4.320 0.000 0.000 0.207 99 A C 2.016 179.515 177.584 -0.142 0.000 1.224 99 A CA 0.860 52.819 52.037 -0.130 0.000 0.749 99 A CB -0.399 18.556 19.000 -0.075 0.000 0.884 99 A HN 0.186 nan 8.150 nan 0.000 0.467 100 V N 1.021 120.821 119.914 -0.189 0.000 2.488 100 V HA -0.084 4.036 4.120 0.000 0.000 0.246 100 V C 1.302 177.299 176.094 -0.162 0.000 1.046 100 V CA 1.688 63.875 62.300 -0.188 0.000 1.053 100 V CB -0.557 31.084 31.823 -0.304 0.000 0.679 100 V HN 0.529 nan 8.190 nan 0.000 0.458 101 N N -0.988 117.605 118.700 -0.178 0.000 2.203 101 N HA 0.179 4.920 4.740 0.000 0.000 0.207 101 N C 0.750 176.115 175.510 -0.242 0.000 1.130 101 N CA 0.364 53.314 53.050 -0.167 0.000 0.861 101 N CB 1.857 40.273 38.487 -0.119 0.000 1.005 101 N HN 0.357 nan 8.380 nan 0.000 0.507 102 V N -0.587 119.161 119.914 -0.277 0.000 3.294 102 V HA 0.086 4.206 4.120 0.000 0.000 0.255 102 V C 1.495 177.454 176.094 -0.224 0.000 1.528 102 V CA 0.311 62.409 62.300 -0.337 0.000 1.086 102 V CB 1.002 32.468 31.823 -0.595 0.000 0.906 102 V HN 0.007 nan 8.190 nan 0.000 0.433 103 Q N 0.055 119.750 119.800 -0.175 0.000 2.423 103 Q HA 0.179 4.519 4.340 0.000 0.000 0.231 103 Q C 1.724 177.668 176.000 -0.094 0.000 0.894 103 Q CA 0.867 56.597 55.803 -0.121 0.000 0.938 103 Q CB 0.196 28.875 28.738 -0.099 0.000 1.079 103 Q HN 0.410 nan 8.270 nan 0.000 0.552 104 L N 1.169 122.334 121.223 -0.096 0.000 1.943 104 L HA 0.008 4.348 4.340 0.000 0.000 0.215 104 L C -1.058 175.772 176.870 -0.068 0.000 1.074 104 L CA 2.166 56.962 54.840 -0.073 0.000 0.759 104 L CB -1.395 40.619 42.059 -0.074 0.000 0.888 104 L HN 0.107 nan 8.230 nan 0.000 0.433 105 P HA -0.186 nan 4.420 nan 0.000 0.215 105 P C 2.020 179.283 177.300 -0.063 0.000 1.157 105 P CA 2.050 65.110 63.100 -0.067 0.000 0.874 105 P CB -0.152 31.502 31.700 -0.076 0.000 0.790 106 S N -1.831 113.823 115.700 -0.076 0.000 2.440 106 S HA -0.140 4.330 4.470 0.000 0.000 0.240 106 S C 1.617 176.186 174.600 -0.052 0.000 1.014 106 S CA 1.046 59.205 58.200 -0.068 0.000 0.980 106 S CB -0.902 62.249 63.200 -0.081 0.000 0.775 106 S HN 0.008 nan 8.310 nan 0.000 0.499 107 I N -0.781 119.759 120.570 -0.050 0.000 3.445 107 I HA 0.073 4.244 4.170 0.000 0.000 0.288 107 I C 1.870 177.967 176.117 -0.034 0.000 1.198 107 I CA 0.130 61.407 61.300 -0.039 0.000 1.417 107 I CB -0.121 37.857 38.000 -0.038 0.000 1.205 107 I HN 0.234 nan 8.210 nan 0.000 0.448 108 L N 1.177 122.378 121.223 -0.037 0.000 2.005 108 L HA -0.171 4.170 4.340 0.000 0.000 0.207 108 L C 2.787 179.640 176.870 -0.029 0.000 1.072 108 L CA 2.349 57.170 54.840 -0.031 0.000 0.744 108 L CB -0.596 41.442 42.059 -0.035 0.000 0.895 108 L HN 0.323 nan 8.230 nan 0.000 0.433 109 S N -1.160 114.521 115.700 -0.033 0.000 2.419 109 S HA -0.186 4.284 4.470 0.000 0.000 0.233 109 S C 1.818 176.403 174.600 -0.026 0.000 1.016 109 S CA 1.255 59.438 58.200 -0.030 0.000 0.974 109 S CB -0.848 62.332 63.200 -0.034 0.000 0.786 109 S HN 0.554 nan 8.310 nan 0.000 0.492 110 N N 0.482 119.165 118.700 -0.028 0.000 2.461 110 N HA 0.127 4.868 4.740 0.000 0.000 0.188 110 N C 1.116 176.614 175.510 -0.020 0.000 1.134 110 N CA 0.182 53.218 53.050 -0.024 0.000 0.878 110 N CB -0.309 38.163 38.487 -0.026 0.000 0.972 110 N HN 0.304 nan 8.380 nan 0.000 0.456 111 L N 0.213 121.424 121.223 -0.019 0.000 2.567 111 L HA 0.273 4.613 4.340 0.000 0.000 0.225 111 L C -0.165 176.697 176.870 -0.014 0.000 1.119 111 L CA 0.285 55.115 54.840 -0.016 0.000 0.871 111 L CB -0.317 41.733 42.059 -0.016 0.000 1.036 111 L HN -0.054 nan 8.230 nan 0.000 0.459 112 V N 2.293 122.198 119.914 -0.015 0.000 2.439 112 V HA 0.117 4.237 4.120 0.000 0.000 0.271 112 V C -1.144 174.943 176.094 -0.012 0.000 1.040 112 V CA -1.227 61.065 62.300 -0.014 0.000 1.002 112 V CB 0.097 31.911 31.823 -0.015 0.000 1.000 112 V HN 0.276 nan 8.190 nan 0.000 0.477 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 113 P CB 0.000 31.695 31.700 -0.008 0.000 0.726