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 3ie4_1_B DATA FIRST_RESID 1 DATA SEQUENCE YEVPKAKIDV FYPKGFEVSI PDEEGITLFA FHGKLNEEME GLEAGTWARD DATA SEQUENCE IVKAKNGRWT FRDRITALKP GDTLYYWTYV IYNGLGYRED DGSFVVNGYS DATA SEQUENCE G 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.628 175.900 -0.453 0.000 1.272 1 Y CA 0.000 57.736 58.100 -0.607 0.000 1.940 1 Y CB 0.000 37.657 38.460 -1.338 0.000 1.050 2 E N 3.958 123.549 120.200 -1.015 0.000 2.115 2 E HA 0.553 4.947 4.350 0.072 0.000 0.282 2 E C -1.451 174.506 176.600 -1.072 0.000 0.987 2 E CA -0.484 55.465 56.400 -0.752 0.000 0.797 2 E CB 1.106 30.536 29.700 -0.450 0.000 1.086 2 E HN 0.518 nan 8.360 nan 0.000 0.397 3 V N 7.555 127.111 119.914 -0.596 0.000 2.529 3 V HA 0.163 4.327 4.120 0.072 0.000 0.292 3 V C -1.834 174.140 176.094 -0.200 0.000 1.028 3 V CA -1.227 60.883 62.300 -0.318 0.000 1.074 3 V CB 0.437 32.277 31.823 0.029 0.000 0.958 3 V HN 0.785 nan 8.190 nan 0.000 0.481 4 P HA 0.059 nan 4.420 nan 0.000 0.266 4 P C -0.257 177.055 177.300 0.020 0.000 1.195 4 P CA -0.133 62.924 63.100 -0.071 0.000 0.768 4 P CB 0.350 32.022 31.700 -0.046 0.000 0.838 5 K N 2.466 122.879 120.400 0.022 0.000 2.412 5 K HA 0.431 4.794 4.320 0.072 0.000 0.281 5 K C 0.134 176.782 176.600 0.081 0.000 1.027 5 K CA -0.254 56.083 56.287 0.083 0.000 0.989 5 K CB -0.358 32.179 32.500 0.062 0.000 0.935 5 K HN 0.584 nan 8.250 nan 0.000 0.475 6 A N 4.127 127.038 122.820 0.151 0.000 2.477 6 A HA 0.285 4.648 4.320 0.072 0.000 0.246 6 A C 0.202 177.760 177.584 -0.045 0.000 1.078 6 A CA -0.065 52.013 52.037 0.068 0.000 0.770 6 A CB 0.056 19.112 19.000 0.093 0.000 1.011 6 A HN 0.845 nan 8.150 nan 0.000 0.494 7 K N 2.737 123.072 120.400 -0.108 0.000 2.211 7 K HA 0.557 4.921 4.320 0.072 0.000 0.275 7 K C -1.233 175.200 176.600 -0.278 0.000 1.024 7 K CA -0.212 55.980 56.287 -0.159 0.000 0.887 7 K CB 0.413 32.847 32.500 -0.110 0.000 1.084 7 K HN 0.656 nan 8.250 nan 0.000 0.463 8 I N 4.154 124.448 120.570 -0.460 0.000 2.382 8 I HA 0.210 4.424 4.170 0.072 0.000 0.286 8 I C -0.690 175.106 176.117 -0.534 0.000 1.002 8 I CA -0.787 60.126 61.300 -0.645 0.000 1.135 8 I CB 1.704 38.964 38.000 -1.233 0.000 1.288 8 I HN 0.522 nan 8.210 nan 0.000 0.448 9 D N 6.472 126.628 120.400 -0.405 0.000 2.308 9 D HA 0.399 5.083 4.640 0.072 0.000 0.242 9 D C -0.644 175.259 176.300 -0.662 0.000 1.059 9 D CA -0.225 53.505 54.000 -0.450 0.000 0.830 9 D CB 3.170 43.733 40.800 -0.395 0.000 1.161 9 D HN 0.068 nan 8.370 nan 0.000 0.494 10 V N 3.237 122.834 119.914 -0.528 0.000 2.459 10 V HA 0.441 4.605 4.120 0.072 0.000 0.295 10 V C -0.264 175.684 176.094 -0.243 0.000 1.029 10 V CA -0.692 61.394 62.300 -0.357 0.000 0.874 10 V CB 0.988 32.692 31.823 -0.198 0.000 0.985 10 V HN 0.351 nan 8.190 nan 0.000 0.438 11 F N 3.120 123.268 119.950 0.331 0.000 2.470 11 F HA 0.559 5.127 4.527 0.068 0.000 0.329 11 F C -0.430 175.577 175.800 0.344 0.000 1.072 11 F CA -0.785 57.404 58.000 0.315 0.000 0.989 11 F CB 1.513 40.596 39.000 0.139 0.000 1.193 11 F HN 0.439 nan 8.300 nan 0.000 0.481 12 Y N 3.944 124.377 120.300 0.221 0.000 2.341 12 Y HA 0.385 4.971 4.550 0.060 0.000 0.337 12 Y C -1.614 174.263 175.900 -0.039 0.000 1.014 12 Y CA -2.127 55.871 58.100 -0.169 0.000 1.111 12 Y CB 1.536 39.670 38.460 -0.544 0.000 1.194 12 Y HN 0.338 nan 8.280 nan 0.000 0.462 13 P HA 0.069 nan 4.420 nan 0.000 0.245 13 P C -1.304 175.799 177.300 -0.327 0.000 1.203 13 P CA 0.581 63.035 63.100 -1.076 0.000 0.792 13 P CB 0.449 31.622 31.700 -0.878 0.000 0.997 14 K N -1.220 119.135 120.400 -0.075 0.000 2.536 14 K HA 0.599 4.962 4.320 0.072 0.000 0.269 14 K C -0.555 176.164 176.600 0.198 0.000 0.965 14 K CA -0.503 55.833 56.287 0.083 0.000 0.860 14 K CB 1.852 34.377 32.500 0.043 0.000 1.423 14 K HN 0.006 nan 8.250 nan 0.000 0.438 15 G N 0.646 109.600 108.800 0.258 0.000 2.612 15 G HA2 0.168 4.171 3.960 0.072 0.000 0.686 15 G HA3 0.168 4.171 3.960 0.072 0.000 0.686 15 G C -1.021 174.129 174.900 0.418 0.000 1.274 15 G CA -0.520 44.742 45.100 0.269 0.000 0.849 15 G HN 1.290 nan 8.290 nan 0.000 0.595 16 F N -2.151 117.857 119.950 0.097 0.000 2.741 16 F HA 0.870 5.439 4.527 0.070 0.000 0.311 16 F C -0.867 174.882 175.800 -0.086 0.000 1.149 16 F CA -1.226 56.689 58.000 -0.141 0.000 0.930 16 F CB 1.350 40.194 39.000 -0.259 0.000 1.312 16 F HN 0.665 nan 8.300 nan 0.000 0.450 17 E N 1.273 121.434 120.200 -0.066 0.000 2.266 17 E HA 0.680 5.074 4.350 0.072 0.000 0.268 17 E C -1.707 174.823 176.600 -0.116 0.000 0.879 17 E CA -1.270 55.080 56.400 -0.083 0.000 0.762 17 E CB 3.189 32.926 29.700 0.061 0.000 1.199 17 E HN 0.539 nan 8.360 nan 0.000 0.422 18 V N 2.288 122.125 119.914 -0.128 0.000 2.487 18 V HA 0.535 4.698 4.120 0.072 0.000 0.298 18 V C -0.465 175.616 176.094 -0.020 0.000 1.028 18 V CA -0.525 61.643 62.300 -0.220 0.000 0.860 18 V CB 1.392 32.833 31.823 -0.637 0.000 0.991 18 V HN 0.784 nan 8.190 nan 0.000 0.427 19 S N 5.117 120.770 115.700 -0.077 0.000 2.579 19 S HA 0.891 5.404 4.470 0.072 0.000 0.272 19 S C -0.963 173.495 174.600 -0.237 0.000 1.141 19 S CA -0.832 57.288 58.200 -0.134 0.000 0.843 19 S CB 2.273 65.424 63.200 -0.081 0.000 1.122 19 S HN 0.912 nan 8.310 nan 0.000 0.468 20 I N -1.991 118.354 120.570 -0.376 0.000 2.934 20 I HA 0.771 4.985 4.170 0.072 0.000 0.306 20 I C -3.092 172.982 176.117 -0.071 0.000 1.110 20 I CA -3.070 58.082 61.300 -0.246 0.000 1.019 20 I CB 2.330 40.112 38.000 -0.364 0.000 1.227 20 I HN 0.355 nan 8.210 nan 0.000 0.434 21 P HA 0.189 nan 4.420 nan 0.000 0.275 21 P C -1.123 176.271 177.300 0.157 0.000 1.228 21 P CA 0.089 63.216 63.100 0.046 0.000 0.786 21 P CB 0.681 32.395 31.700 0.023 0.000 0.927 22 D N 0.943 121.456 120.400 0.189 0.000 2.344 22 D HA 0.225 4.908 4.640 0.072 0.000 0.244 22 D C 0.034 176.458 176.300 0.207 0.000 1.134 22 D CA 0.162 54.352 54.000 0.317 0.000 0.930 22 D CB 0.715 41.628 40.800 0.188 0.000 1.175 22 D HN 0.539 nan 8.370 nan 0.000 0.437 23 E N 0.228 120.577 120.200 0.248 0.000 2.445 23 E HA 0.267 4.660 4.350 0.072 0.000 0.279 23 E C -0.863 175.859 176.600 0.205 0.000 1.018 23 E CA -1.012 55.501 56.400 0.188 0.000 0.816 23 E CB 0.677 30.483 29.700 0.176 0.000 1.356 23 E HN 0.176 nan 8.360 nan 0.000 0.462 24 E N 0.092 120.388 120.200 0.159 0.000 2.529 24 E HA 0.108 4.502 4.350 0.072 0.000 0.259 24 E C 0.642 177.316 176.600 0.123 0.000 0.966 24 E CA 2.125 58.597 56.400 0.120 0.000 0.937 24 E CB 0.621 30.371 29.700 0.084 0.000 0.923 24 E HN 0.883 nan 8.360 nan 0.000 0.468 25 G N 4.256 113.067 108.800 0.018 0.000 2.254 25 G HA2 -0.253 3.750 3.960 0.072 0.000 0.225 25 G HA3 -0.253 3.750 3.960 0.072 0.000 0.225 25 G C 0.501 175.332 174.900 -0.114 0.000 1.003 25 G CA 0.084 45.066 45.100 -0.195 0.000 0.622 25 G HN 0.539 nan 8.290 nan 0.000 0.507 26 I N 2.543 123.171 120.570 0.097 0.000 2.471 26 I HA 0.375 4.588 4.170 0.072 0.000 0.286 26 I C 1.606 177.778 176.117 0.090 0.000 1.079 26 I CA 0.998 62.322 61.300 0.039 0.000 1.398 26 I CB 1.370 39.383 38.000 0.023 0.000 1.403 26 I HN 0.295 nan 8.210 nan 0.000 0.530 27 T N 3.345 117.855 114.554 -0.073 0.000 3.058 27 T HA 0.406 4.799 4.350 0.072 0.000 0.278 27 T C -0.247 174.410 174.700 -0.072 0.000 0.974 27 T CA -0.270 61.873 62.100 0.072 0.000 0.893 27 T CB 0.233 69.147 68.868 0.078 0.000 1.138 27 T HN 0.345 nan 8.240 nan 0.000 0.529 28 L N 0.485 121.427 121.223 -0.468 0.000 2.612 28 L HA 0.790 5.174 4.340 0.072 0.000 0.256 28 L C -2.448 174.115 176.870 -0.511 0.000 0.949 28 L CA -1.034 53.581 54.840 -0.377 0.000 0.867 28 L CB 2.295 44.332 42.059 -0.036 0.000 1.417 28 L HN 0.199 nan 8.230 nan 0.000 0.414 29 F N 3.810 123.490 119.950 -0.450 0.000 2.547 29 F HA 0.905 5.475 4.527 0.071 0.000 0.316 29 F C -0.807 175.025 175.800 0.052 0.000 1.121 29 F CA -0.139 57.744 58.000 -0.196 0.000 0.911 29 F CB 1.834 40.745 39.000 -0.148 0.000 1.179 29 F HN 0.728 nan 8.300 nan 0.000 0.443 30 A N 5.562 128.087 122.820 -0.492 0.000 2.386 30 A HA 0.764 5.127 4.320 0.072 0.000 0.311 30 A C -2.241 174.805 177.584 -0.896 0.000 1.068 30 A CA -0.541 51.173 52.037 -0.538 0.000 0.743 30 A CB 1.037 19.901 19.000 -0.226 0.000 1.258 30 A HN 0.775 nan 8.150 nan 0.000 0.429 31 F N 1.559 120.887 119.950 -1.037 0.000 2.507 31 F HA 0.737 5.305 4.527 0.069 0.000 0.325 31 F C -0.836 174.308 175.800 -1.092 0.000 1.116 31 F CA -0.411 57.017 58.000 -0.954 0.000 0.930 31 F CB 1.666 40.133 39.000 -0.889 0.000 1.146 31 F HN 0.670 nan 8.300 nan 0.000 0.447 32 H N 3.244 121.416 119.070 -1.497 0.000 2.689 32 H HA 0.726 5.324 4.556 0.072 0.000 0.346 32 H C -0.154 174.522 175.328 -1.086 0.000 1.037 32 H CA -0.867 54.493 56.048 -1.147 0.000 1.234 32 H CB 1.764 30.772 29.762 -1.257 0.000 1.572 32 H HN 0.898 nan 8.280 nan 0.000 0.524 33 G N 1.581 110.096 108.800 -0.474 0.000 2.690 33 G HA2 0.613 4.617 3.960 0.072 0.000 0.293 33 G HA3 0.613 4.617 3.960 0.072 0.000 0.293 33 G C -1.459 173.687 174.900 0.411 0.000 1.399 33 G CA -0.914 44.175 45.100 -0.017 0.000 0.890 33 G HN 0.405 nan 8.290 nan 0.000 0.485 34 K N -0.380 120.302 120.400 0.470 0.000 2.508 34 K HA 0.492 4.855 4.320 0.072 0.000 0.260 34 K C -1.757 175.160 176.600 0.528 0.000 0.949 34 K CA -0.945 55.589 56.287 0.411 0.000 0.834 34 K CB 2.951 35.597 32.500 0.244 0.000 1.365 34 K HN 0.330 nan 8.250 nan 0.000 0.437 35 L N 3.181 124.673 121.223 0.449 0.000 2.272 35 L HA 0.359 4.742 4.340 0.072 0.000 0.289 35 L C -0.187 176.865 176.870 0.303 0.000 1.032 35 L CA 0.353 55.426 54.840 0.389 0.000 0.810 35 L CB 0.309 42.614 42.059 0.410 0.000 1.205 35 L HN 0.666 nan 8.230 nan 0.000 0.422 36 N N 2.582 121.492 118.700 0.349 0.000 2.741 36 N HA -0.237 4.546 4.740 0.072 0.000 0.251 36 N C -0.391 175.280 175.510 0.267 0.000 1.112 36 N CA 1.375 54.620 53.050 0.324 0.000 0.750 36 N CB -0.906 37.692 38.487 0.184 0.000 1.119 36 N HN 0.872 nan 8.380 nan 0.000 0.561 37 E N -0.067 120.280 120.200 0.245 0.000 2.335 37 E HA 0.234 4.627 4.350 0.072 0.000 0.280 37 E C -1.125 175.302 176.600 -0.289 0.000 0.918 37 E CA -0.444 55.930 56.400 -0.044 0.000 0.765 37 E CB 1.478 31.182 29.700 0.006 0.000 1.218 37 E HN 0.110 nan 8.360 nan 0.000 0.425 38 E N 2.846 122.687 120.200 -0.599 0.000 2.404 38 E HA 0.101 4.494 4.350 0.072 0.000 0.261 38 E C 0.044 176.528 176.600 -0.194 0.000 1.074 38 E CA -0.109 55.920 56.400 -0.618 0.000 0.917 38 E CB 0.643 30.043 29.700 -0.501 0.000 0.965 38 E HN 0.369 nan 8.360 nan 0.000 0.433 39 M N 1.889 121.449 119.600 -0.068 0.000 2.233 39 M HA 0.059 4.582 4.480 0.072 0.000 0.350 39 M C 0.196 176.472 176.300 -0.040 0.000 1.176 39 M CA 0.437 55.749 55.300 0.020 0.000 1.150 39 M CB 0.510 33.189 32.600 0.132 0.000 1.530 39 M HN 0.485 nan 8.290 nan 0.000 0.459 40 E N 1.886 122.065 120.200 -0.035 0.000 1.993 40 E HA 0.426 4.819 4.350 0.072 0.000 0.271 40 E C 0.622 177.170 176.600 -0.086 0.000 1.008 40 E CA 0.042 56.404 56.400 -0.062 0.000 0.814 40 E CB 0.266 29.936 29.700 -0.051 0.000 1.098 40 E HN 0.864 nan 8.360 nan 0.000 0.407 41 G N 3.491 112.213 108.800 -0.129 0.000 2.575 41 G HA2 -0.317 3.686 3.960 0.072 0.000 0.267 41 G HA3 -0.317 3.686 3.960 0.072 0.000 0.267 41 G C 0.254 174.953 174.900 -0.335 0.000 1.264 41 G CA -0.026 44.947 45.100 -0.212 0.000 0.935 41 G HN 0.582 nan 8.290 nan 0.000 0.568 42 L N 1.980 122.921 121.223 -0.470 0.000 2.955 42 L HA 0.282 4.665 4.340 0.072 0.000 0.238 42 L C 1.391 178.174 176.870 -0.146 0.000 1.359 42 L CA 0.203 54.573 54.840 -0.782 0.000 1.214 42 L CB -1.021 40.377 42.059 -1.103 0.000 1.600 42 L HN 0.712 nan 8.230 nan 0.000 0.442 43 E N -0.243 119.970 120.200 0.021 0.000 2.391 43 E HA 0.274 4.668 4.350 0.072 0.000 0.255 43 E C 1.090 177.843 176.600 0.254 0.000 1.187 43 E CA 0.129 56.594 56.400 0.109 0.000 0.941 43 E CB 1.135 30.870 29.700 0.059 0.000 1.010 43 E HN 0.165 nan 8.360 nan 0.000 0.458 44 A N 1.985 124.905 122.820 0.165 0.000 1.968 44 A HA 0.216 4.579 4.320 0.072 0.000 0.217 44 A C 1.419 179.084 177.584 0.134 0.000 1.169 44 A CA 1.200 53.349 52.037 0.186 0.000 0.638 44 A CB -1.421 17.659 19.000 0.132 0.000 0.812 44 A HN 1.215 nan 8.150 nan 0.000 0.446 45 G N -2.179 106.679 108.800 0.096 0.000 2.593 45 G HA2 -0.232 3.772 3.960 0.072 0.000 0.237 45 G HA3 -0.232 3.772 3.960 0.072 0.000 0.237 45 G C 0.663 175.552 174.900 -0.019 0.000 1.312 45 G CA 0.386 45.521 45.100 0.058 0.000 0.896 45 G HN 0.550 nan 8.290 nan 0.000 0.574 46 T N 0.022 114.517 114.554 -0.099 0.000 2.894 46 T HA 0.142 4.535 4.350 0.072 0.000 0.258 46 T C 0.598 175.065 174.700 -0.389 0.000 1.043 46 T CA 1.624 63.504 62.100 -0.367 0.000 1.141 46 T CB -0.035 68.384 68.868 -0.749 0.000 0.873 46 T HN 0.385 nan 8.240 nan 0.000 0.449 47 W N 1.203 122.576 121.300 0.122 0.000 2.529 47 W HA 0.718 5.413 4.660 0.058 0.000 0.321 47 W C -0.693 175.792 176.519 -0.057 0.000 1.047 47 W CA -1.322 56.115 57.345 0.153 0.000 1.216 47 W CB 0.985 30.648 29.460 0.339 0.000 1.357 47 W HN -0.003 nan 8.180 nan 0.000 0.489 48 A N 3.801 126.722 122.820 0.168 0.000 2.456 48 A HA 0.790 5.154 4.320 0.072 0.000 0.288 48 A C -1.225 176.357 177.584 -0.005 0.000 1.042 48 A CA -0.731 51.243 52.037 -0.107 0.000 0.738 48 A CB 1.871 20.859 19.000 -0.019 0.000 1.266 48 A HN 0.679 nan 8.150 nan 0.000 0.407 49 R N 1.662 122.093 120.500 -0.115 0.000 2.561 49 R HA 0.451 4.834 4.340 0.072 0.000 0.266 49 R C -1.970 174.312 176.300 -0.030 0.000 1.091 49 R CA -0.473 55.670 56.100 0.071 0.000 0.927 49 R CB 1.497 32.019 30.300 0.371 0.000 1.240 49 R HN 0.687 nan 8.270 nan 0.000 0.449 50 D N 4.146 124.559 120.400 0.022 0.000 2.277 50 D HA 0.243 4.926 4.640 0.072 0.000 0.249 50 D C -0.088 176.305 176.300 0.156 0.000 1.134 50 D CA 0.097 54.134 54.000 0.062 0.000 0.863 50 D CB 1.026 41.878 40.800 0.087 0.000 1.143 50 D HN 0.271 nan 8.370 nan 0.000 0.458 51 I N 3.026 123.740 120.570 0.240 0.000 2.330 51 I HA 0.036 4.249 4.170 0.072 0.000 0.289 51 I C 1.332 177.752 176.117 0.506 0.000 1.001 51 I CA -0.587 60.940 61.300 0.377 0.000 1.193 51 I CB 1.272 39.604 38.000 0.553 0.000 1.345 51 I HN 0.191 nan 8.210 nan 0.000 0.461 52 V N 2.986 123.137 119.914 0.394 0.000 3.660 52 V HA 0.360 4.523 4.120 0.072 0.000 0.276 52 V C 0.520 176.847 176.094 0.389 0.000 1.317 52 V CA 0.518 63.062 62.300 0.407 0.000 1.097 52 V CB -0.192 31.764 31.823 0.221 0.000 0.863 52 V HN 0.538 nan 8.190 nan 0.000 0.438 53 K N 1.598 122.105 120.400 0.178 0.000 2.482 53 K HA 0.775 5.138 4.320 0.072 0.000 0.251 53 K C -0.542 175.643 176.600 -0.691 0.000 0.936 53 K CA 0.056 56.220 56.287 -0.206 0.000 0.791 53 K CB 2.324 34.760 32.500 -0.106 0.000 1.213 53 K HN 0.303 nan 8.250 nan 0.000 0.428 54 A N 2.956 125.024 122.820 -1.253 0.000 2.363 54 A HA 0.475 4.838 4.320 0.072 0.000 0.270 54 A C -0.493 176.758 177.584 -0.554 0.000 1.121 54 A CA -0.097 51.189 52.037 -1.252 0.000 0.800 54 A CB 0.248 18.420 19.000 -1.379 0.000 1.052 54 A HN 0.606 nan 8.150 nan 0.000 0.493 55 K N 1.376 121.538 120.400 -0.396 0.000 2.427 55 K HA 0.385 4.748 4.320 0.072 0.000 0.252 55 K C -0.516 175.974 176.600 -0.182 0.000 0.931 55 K CA -0.718 55.432 56.287 -0.228 0.000 0.793 55 K CB 1.561 33.961 32.500 -0.168 0.000 1.211 55 K HN 0.789 nan 8.250 nan 0.000 0.426 56 N N 1.284 119.902 118.700 -0.136 0.000 2.721 56 N HA -0.256 4.527 4.740 0.072 0.000 0.249 56 N C 0.441 175.888 175.510 -0.104 0.000 1.072 56 N CA 0.548 53.537 53.050 -0.102 0.000 0.710 56 N CB -0.914 37.524 38.487 -0.082 0.000 0.993 56 N HN 1.079 nan 8.380 nan 0.000 0.547 57 G N -1.144 107.577 108.800 -0.131 0.000 2.148 57 G HA2 -0.372 3.632 3.960 0.072 0.000 0.254 57 G HA3 -0.372 3.632 3.960 0.072 0.000 0.254 57 G C 0.036 174.867 174.900 -0.115 0.000 0.981 57 G CA 0.766 45.801 45.100 -0.108 0.000 0.670 57 G HN 0.577 nan 8.290 nan 0.000 0.528 58 R N -1.974 118.414 120.500 -0.187 0.000 2.808 58 R HA 0.572 4.955 4.340 0.072 0.000 0.272 58 R C -1.358 174.769 176.300 -0.288 0.000 0.995 58 R CA -0.950 55.063 56.100 -0.145 0.000 0.917 58 R CB 1.143 31.391 30.300 -0.086 0.000 1.217 58 R HN 0.110 nan 8.270 nan 0.000 0.471 59 W N 0.709 121.919 121.300 -0.151 0.000 2.376 59 W HA 0.418 5.121 4.660 0.071 0.000 0.312 59 W C -0.432 176.017 176.519 -0.117 0.000 1.060 59 W CA -0.209 57.067 57.345 -0.115 0.000 1.221 59 W CB 2.129 31.468 29.460 -0.203 0.000 1.281 59 W HN 0.236 nan 8.180 nan 0.000 0.456 60 T N 4.306 118.986 114.554 0.209 0.000 2.879 60 T HA 0.337 4.730 4.350 0.072 0.000 0.290 60 T C -1.440 173.390 174.700 0.216 0.000 0.993 60 T CA -0.594 61.596 62.100 0.150 0.000 0.975 60 T CB 0.849 69.727 68.868 0.017 0.000 0.981 60 T HN 0.158 nan 8.240 nan 0.000 0.439 61 F N 3.596 123.590 119.950 0.074 0.000 2.408 61 F HA 0.691 5.259 4.527 0.068 0.000 0.344 61 F C 0.236 175.900 175.800 -0.227 0.000 1.112 61 F CA -0.858 57.101 58.000 -0.069 0.000 1.096 61 F CB 0.722 39.623 39.000 -0.166 0.000 1.129 61 F HN 0.394 nan 8.300 nan 0.000 0.486 62 R N 5.505 125.411 120.500 -0.989 0.000 2.561 62 R HA 0.257 4.640 4.340 0.072 0.000 0.297 62 R C -1.847 173.830 176.300 -1.040 0.000 0.969 62 R CA -0.717 54.917 56.100 -0.776 0.000 0.879 62 R CB 1.215 31.273 30.300 -0.403 0.000 1.178 62 R HN 0.794 nan 8.270 nan 0.000 0.445 63 D N 3.354 123.198 120.400 -0.927 0.000 2.375 63 D HA 0.262 4.946 4.640 0.072 0.000 0.247 63 D C -0.277 175.819 176.300 -0.340 0.000 1.061 63 D CA -0.429 53.151 54.000 -0.701 0.000 0.834 63 D CB 1.491 41.611 40.800 -1.134 0.000 1.247 63 D HN 0.644 nan 8.370 nan 0.000 0.489 64 R N 2.842 123.241 120.500 -0.168 0.000 2.543 64 R HA 0.247 4.631 4.340 0.072 0.000 0.323 64 R C 1.167 177.469 176.300 0.004 0.000 1.002 64 R CA 0.096 56.153 56.100 -0.073 0.000 1.106 64 R CB 0.491 30.734 30.300 -0.094 0.000 1.280 64 R HN 0.542 nan 8.270 nan 0.000 0.549 65 I N -4.386 116.220 120.570 0.060 0.000 4.592 65 I HA 0.272 4.485 4.170 0.072 0.000 0.329 65 I C -0.120 176.103 176.117 0.177 0.000 1.309 65 I CA -0.117 61.247 61.300 0.107 0.000 1.243 65 I CB 1.027 39.095 38.000 0.114 0.000 1.241 65 I HN -0.296 nan 8.210 nan 0.000 0.434 66 T N 3.490 118.204 114.554 0.266 0.000 2.743 66 T HA 0.612 5.005 4.350 0.072 0.000 0.293 66 T C 0.240 175.112 174.700 0.287 0.000 0.945 66 T CA -0.221 62.094 62.100 0.360 0.000 1.030 66 T CB 1.330 70.570 68.868 0.620 0.000 0.912 66 T HN 0.355 nan 8.240 nan 0.000 0.483 67 A N 5.377 128.326 122.820 0.216 0.000 2.415 67 A HA 0.533 4.897 4.320 0.072 0.000 0.309 67 A C 0.193 177.893 177.584 0.194 0.000 1.356 67 A CA -0.552 51.586 52.037 0.169 0.000 0.998 67 A CB -0.335 18.723 19.000 0.095 0.000 1.145 67 A HN 0.859 nan 8.150 nan 0.000 0.545 68 L N 2.783 124.138 121.223 0.220 0.000 2.357 68 L HA 0.499 4.882 4.340 0.072 0.000 0.273 68 L C 0.575 177.579 176.870 0.224 0.000 1.080 68 L CA -0.512 54.426 54.840 0.164 0.000 0.803 68 L CB 1.350 43.444 42.059 0.059 0.000 1.174 68 L HN 0.821 nan 8.230 nan 0.000 0.443 69 K N 1.542 122.027 120.400 0.143 0.000 2.395 69 K HA 0.651 5.015 4.320 0.072 0.000 0.247 69 K C -2.890 173.732 176.600 0.037 0.000 0.973 69 K CA -2.238 54.149 56.287 0.168 0.000 0.828 69 K CB 1.624 34.216 32.500 0.154 0.000 1.272 69 K HN 0.093 nan 8.250 nan 0.000 0.439 70 P HA -0.010 nan 4.420 nan 0.000 0.262 70 P C 0.561 177.836 177.300 -0.042 0.000 1.182 70 P CA 1.299 64.364 63.100 -0.058 0.000 0.761 70 P CB 0.589 32.277 31.700 -0.020 0.000 0.795 71 G N 2.048 110.794 108.800 -0.090 0.000 2.258 71 G HA2 -0.193 3.810 3.960 0.072 0.000 0.233 71 G HA3 -0.193 3.810 3.960 0.072 0.000 0.233 71 G C 0.075 174.939 174.900 -0.061 0.000 1.006 71 G CA -0.310 44.747 45.100 -0.071 0.000 0.620 71 G HN 0.501 nan 8.290 nan 0.000 0.511 72 D N 1.539 121.910 120.400 -0.047 0.000 2.449 72 D HA 0.465 5.148 4.640 0.072 0.000 0.236 72 D C 0.387 176.637 176.300 -0.084 0.000 1.149 72 D CA 1.084 55.069 54.000 -0.024 0.000 0.878 72 D CB 0.869 41.670 40.800 0.003 0.000 1.198 72 D HN 0.178 nan 8.370 nan 0.000 0.446 73 T N 2.208 116.722 114.554 -0.067 0.000 2.809 73 T HA 0.400 4.793 4.350 0.072 0.000 0.284 73 T C 0.218 174.813 174.700 -0.175 0.000 0.992 73 T CA -0.658 61.318 62.100 -0.206 0.000 0.957 73 T CB 0.752 69.410 68.868 -0.350 0.000 0.942 73 T HN 0.089 nan 8.240 nan 0.000 0.439 74 L N 3.888 125.048 121.223 -0.105 0.000 2.265 74 L HA 0.448 4.831 4.340 0.072 0.000 0.288 74 L C -0.819 176.074 176.870 0.038 0.000 1.058 74 L CA -0.759 54.117 54.840 0.060 0.000 0.809 74 L CB 0.380 42.493 42.059 0.091 0.000 1.179 74 L HN 0.650 nan 8.230 nan 0.000 0.429 75 Y N 3.569 124.046 120.300 0.296 0.000 2.360 75 Y HA 0.528 5.120 4.550 0.069 0.000 0.337 75 Y C -0.182 175.890 175.900 0.287 0.000 1.039 75 Y CA -0.529 57.702 58.100 0.218 0.000 1.109 75 Y CB 1.410 39.947 38.460 0.128 0.000 1.201 75 Y HN 0.452 nan 8.280 nan 0.000 0.458 76 Y N 0.515 120.970 120.300 0.258 0.000 2.677 76 Y HA 0.644 5.236 4.550 0.070 0.000 0.334 76 Y C -2.014 174.022 175.900 0.226 0.000 1.196 76 Y CA -2.363 55.796 58.100 0.098 0.000 1.059 76 Y CB 1.189 39.645 38.460 -0.005 0.000 1.315 76 Y HN 0.640 nan 8.280 nan 0.000 0.455 77 W N 1.202 122.575 121.300 0.122 0.000 3.032 77 W HA 0.746 5.449 4.660 0.072 0.000 0.335 77 W C -1.907 174.768 176.519 0.260 0.000 1.154 77 W CA -0.678 56.747 57.345 0.133 0.000 1.204 77 W CB 1.473 30.941 29.460 0.014 0.000 1.416 77 W HN 0.995 nan 8.180 nan 0.000 0.521 78 T N -0.245 114.588 114.554 0.465 0.000 2.930 78 T HA 0.674 5.067 4.350 0.072 0.000 0.290 78 T C -1.860 173.115 174.700 0.459 0.000 1.052 78 T CA -0.533 61.723 62.100 0.260 0.000 1.017 78 T CB 2.901 71.993 68.868 0.372 0.000 1.137 78 T HN 0.533 nan 8.240 nan 0.000 0.511 79 Y N 0.329 120.705 120.300 0.125 0.000 2.457 79 Y HA 0.629 5.222 4.550 0.072 0.000 0.343 79 Y C -1.798 174.210 175.900 0.180 0.000 0.994 79 Y CA -1.124 57.119 58.100 0.238 0.000 1.031 79 Y CB 1.851 40.465 38.460 0.256 0.000 1.246 79 Y HN 0.735 nan 8.280 nan 0.000 0.449 80 V N 7.385 127.192 119.914 -0.178 0.000 2.638 80 V HA 0.437 4.600 4.120 0.072 0.000 0.306 80 V C -0.476 175.406 176.094 -0.354 0.000 1.052 80 V CA -0.895 61.312 62.300 -0.155 0.000 0.885 80 V CB 1.932 33.827 31.823 0.119 0.000 0.999 80 V HN 0.668 nan 8.190 nan 0.000 0.424 81 I N 5.152 125.530 120.570 -0.319 0.000 2.297 81 I HA 0.347 4.560 4.170 0.072 0.000 0.291 81 I C -1.032 175.027 176.117 -0.097 0.000 1.033 81 I CA -0.377 60.802 61.300 -0.201 0.000 1.253 81 I CB 0.525 38.444 38.000 -0.136 0.000 1.396 81 I HN 0.662 nan 8.210 nan 0.000 0.476 82 Y N 7.374 127.578 120.300 -0.160 0.000 2.331 82 Y HA 0.317 4.910 4.550 0.072 0.000 0.334 82 Y C 0.476 176.305 175.900 -0.118 0.000 0.960 82 Y CA -0.915 57.009 58.100 -0.293 0.000 1.130 82 Y CB 0.802 38.700 38.460 -0.937 0.000 1.164 82 Y HN 0.583 nan 8.280 nan 0.000 0.458 83 N N 4.536 122.818 118.700 -0.697 0.000 2.716 83 N HA -0.216 4.567 4.740 0.072 0.000 0.250 83 N C 0.916 176.309 175.510 -0.196 0.000 1.033 83 N CA 1.797 54.552 53.050 -0.492 0.000 0.727 83 N CB -1.156 36.914 38.487 -0.695 0.000 0.950 83 N HN 1.411 nan 8.380 nan 0.000 0.541 84 G N -2.358 106.365 108.800 -0.127 0.000 2.176 84 G HA2 -0.293 3.710 3.960 0.072 0.000 0.253 84 G HA3 -0.293 3.710 3.960 0.072 0.000 0.253 84 G C -0.181 174.688 174.900 -0.051 0.000 0.979 84 G CA 0.461 45.522 45.100 -0.065 0.000 0.641 84 G HN 0.566 nan 8.290 nan 0.000 0.530 85 L N 1.159 122.349 121.223 -0.055 0.000 2.362 85 L HA 0.863 5.246 4.340 0.072 0.000 0.271 85 L C 0.621 177.329 176.870 -0.270 0.000 1.002 85 L CA -0.148 54.590 54.840 -0.170 0.000 0.818 85 L CB 1.700 43.595 42.059 -0.274 0.000 1.298 85 L HN 0.464 nan 8.230 nan 0.000 0.420 86 G N 2.468 111.096 108.800 -0.286 0.000 2.395 86 G HA2 0.475 4.478 3.960 0.072 0.000 0.283 86 G HA3 0.475 4.478 3.960 0.072 0.000 0.283 86 G C -1.642 173.003 174.900 -0.426 0.000 1.178 86 G CA -0.044 44.836 45.100 -0.367 0.000 0.837 86 G HN 0.507 nan 8.290 nan 0.000 0.518 87 Y N -0.270 119.952 120.300 -0.129 0.000 2.524 87 Y HA 0.606 5.199 4.550 0.072 0.000 0.347 87 Y C 0.422 176.427 175.900 0.175 0.000 1.005 87 Y CA -1.113 57.047 58.100 0.100 0.000 1.025 87 Y CB 2.366 40.946 38.460 0.200 0.000 1.275 87 Y HN 0.761 nan 8.280 nan 0.000 0.460 88 R N 0.359 121.102 120.500 0.404 0.000 2.807 88 R HA 0.785 5.168 4.340 0.072 0.000 0.276 88 R C -1.532 174.958 176.300 0.316 0.000 0.979 88 R CA -1.016 55.344 56.100 0.433 0.000 0.928 88 R CB 2.300 32.856 30.300 0.427 0.000 1.191 88 R HN 0.496 nan 8.270 nan 0.000 0.471 89 E N 2.091 122.499 120.200 0.347 0.000 2.145 89 E HA 0.219 4.612 4.350 0.072 0.000 0.262 89 E C -1.527 175.231 176.600 0.264 0.000 0.883 89 E CA -0.659 55.892 56.400 0.251 0.000 0.748 89 E CB 1.093 30.946 29.700 0.254 0.000 1.140 89 E HN 0.663 nan 8.360 nan 0.000 0.417 90 D N 1.902 122.388 120.400 0.143 0.000 2.592 90 D HA 0.367 5.050 4.640 0.072 0.000 0.259 90 D C -0.486 175.824 176.300 0.016 0.000 1.144 90 D CA -0.470 53.592 54.000 0.104 0.000 1.080 90 D CB 0.356 41.123 40.800 -0.056 0.000 1.225 90 D HN 0.281 nan 8.370 nan 0.000 0.619 91 D N -1.896 118.499 120.400 -0.008 0.000 2.911 91 D HA -0.087 4.597 4.640 0.072 0.000 0.227 91 D C 0.510 176.742 176.300 -0.112 0.000 1.164 91 D CA 1.307 55.291 54.000 -0.026 0.000 0.782 91 D CB -1.827 38.964 40.800 -0.015 0.000 1.094 91 D HN 0.664 nan 8.370 nan 0.000 0.425 92 G N 0.165 108.765 108.800 -0.332 0.000 2.398 92 G HA2 0.436 4.439 3.960 0.072 0.000 0.246 92 G HA3 0.436 4.439 3.960 0.072 0.000 0.246 92 G C 0.234 174.777 174.900 -0.594 0.000 1.289 92 G CA 0.459 45.054 45.100 -0.842 0.000 0.869 92 G HN 0.543 nan 8.290 nan 0.000 0.543 93 S N 0.727 116.275 115.700 -0.252 0.000 2.572 93 S HA 0.669 5.182 4.470 0.072 0.000 0.274 93 S C -1.375 173.313 174.600 0.147 0.000 1.150 93 S CA -0.895 57.254 58.200 -0.085 0.000 0.944 93 S CB 1.703 64.834 63.200 -0.114 0.000 1.071 93 S HN 0.877 nan 8.310 nan 0.000 0.479 94 F N 3.041 122.981 119.950 -0.017 0.000 2.562 94 F HA 0.636 5.204 4.527 0.069 0.000 0.319 94 F C -1.305 174.423 175.800 -0.120 0.000 1.154 94 F CA -0.690 57.304 58.000 -0.010 0.000 0.931 94 F CB 1.692 40.726 39.000 0.056 0.000 1.198 94 F HN 0.577 nan 8.300 nan 0.000 0.444 95 V N 6.779 126.257 119.914 -0.728 0.000 2.406 95 V HA 0.248 4.412 4.120 0.072 0.000 0.272 95 V C -0.027 175.512 176.094 -0.926 0.000 1.043 95 V CA -0.805 61.129 62.300 -0.611 0.000 0.915 95 V CB 1.011 32.600 31.823 -0.390 0.000 0.988 95 V HN 0.576 nan 8.190 nan 0.000 0.466 96 V N 4.468 124.054 119.914 -0.546 0.000 2.585 96 V HA 0.264 4.428 4.120 0.072 0.000 0.296 96 V C 1.105 176.994 176.094 -0.341 0.000 1.035 96 V CA 1.061 63.127 62.300 -0.391 0.000 1.084 96 V CB 0.448 32.153 31.823 -0.196 0.000 0.953 96 V HN 1.067 nan 8.190 nan 0.000 0.483 97 N N 2.536 121.050 118.700 -0.309 0.000 2.301 97 N HA 0.548 5.331 4.740 0.072 0.000 0.247 97 N C 0.286 175.696 175.510 -0.166 0.000 1.347 97 N CA 0.377 53.297 53.050 -0.217 0.000 0.844 97 N CB 1.131 39.495 38.487 -0.206 0.000 1.332 97 N HN 1.418 nan 8.380 nan 0.000 0.494 98 G N -0.460 108.182 108.800 -0.263 0.000 2.312 98 G HA2 0.324 4.328 3.960 0.072 0.000 0.347 98 G HA3 0.324 4.328 3.960 0.072 0.000 0.347 98 G C -1.710 173.026 174.900 -0.273 0.000 1.564 98 G CA -0.821 44.167 45.100 -0.187 0.000 0.981 98 G HN 0.346 nan 8.290 nan 0.000 0.678 99 Y N 0.287 120.612 120.300 0.042 0.000 2.457 99 Y HA 0.619 5.201 4.550 0.053 0.000 0.333 99 Y C 1.563 177.492 175.900 0.049 0.000 1.119 99 Y CA -0.017 58.117 58.100 0.057 0.000 1.143 99 Y CB 2.487 41.026 38.460 0.132 0.000 1.230 99 Y HN 0.471 nan 8.280 nan 0.000 0.469 100 S N 0.003 115.820 115.700 0.195 0.000 2.483 100 S HA 0.405 4.918 4.470 0.072 0.000 0.221 100 S C 0.497 175.269 174.600 0.286 0.000 1.030 100 S CA 0.535 58.833 58.200 0.163 0.000 0.925 100 S CB 0.540 63.765 63.200 0.043 0.000 0.795 100 S HN 0.994 nan 8.310 nan 0.000 0.511 101 G N 0.000 109.070 108.800 0.450 0.000 5.446 101 G HA2 0.000 4.003 3.960 0.072 0.000 0.244 101 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 101 G CA 0.000 45.312 45.100 0.352 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925