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 3puf_1_O DATA FIRST_RESID 9 DATA SEQUENCE IERHRVHLXX XXXXXXVPAT LHLLPCEVAV DGPAPVGRFF TPAIRQGPEG DATA SEQUENCE LEVSFRGRCL RGEEVAVPPG LVGYVMVTXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXR FIGATANFSR FTLWGLETIP GPDAKVRGAL TWPSLAAAIH DATA SEQUENCE AQVPE 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.134 176.117 0.028 0.000 1.063 9 I CA 0.000 61.311 61.300 0.018 0.000 1.566 9 I CB 0.000 38.012 38.000 0.020 0.000 1.214 10 E N 1.453 121.671 120.200 0.030 0.000 2.152 10 E HA 0.007 4.357 4.350 0.000 0.000 0.192 10 E C 2.337 178.958 176.600 0.035 0.000 0.983 10 E CA 3.003 59.427 56.400 0.041 0.000 0.818 10 E CB -0.967 28.750 29.700 0.029 0.000 0.758 10 E HN 1.650 nan 8.360 nan 0.000 0.467 11 R N -0.581 119.932 120.500 0.022 0.000 2.066 11 R HA -0.024 4.316 4.340 0.000 0.000 0.232 11 R C 2.391 178.698 176.300 0.012 0.000 1.131 11 R CA 2.302 58.411 56.100 0.016 0.000 0.955 11 R CB -1.777 28.529 30.300 0.010 0.000 0.851 11 R HN 1.030 nan 8.270 nan 0.000 0.432 12 H N -0.590 118.485 119.070 0.008 0.000 2.610 12 H HA 0.685 5.241 4.556 0.000 0.000 0.302 12 H C 0.815 176.137 175.328 -0.011 0.000 1.063 12 H CA 0.716 56.763 56.048 -0.001 0.000 1.159 12 H CB -0.791 28.969 29.762 -0.003 0.000 1.427 12 H HN 0.950 nan 8.280 nan 0.000 0.553 13 R N 0.435 120.934 120.500 -0.002 0.000 2.476 13 R HA 0.675 5.016 4.340 0.000 0.000 0.305 13 R C -1.354 174.940 176.300 -0.010 0.000 0.965 13 R CA -0.228 55.853 56.100 -0.031 0.000 0.867 13 R CB 0.183 30.479 30.300 -0.006 0.000 1.176 13 R HN 0.452 nan 8.270 nan 0.000 0.447 14 V N 4.547 124.418 119.914 -0.073 0.000 2.350 14 V HA 0.395 4.515 4.120 0.000 0.000 0.285 14 V C -0.097 175.935 176.094 -0.104 0.000 1.014 14 V CA -1.048 61.233 62.300 -0.032 0.000 0.831 14 V CB 0.997 32.806 31.823 -0.024 0.000 1.000 14 V HN 0.871 nan 8.190 nan 0.000 0.433 15 H N 3.640 122.699 119.070 -0.019 0.000 2.547 15 H HA 0.577 5.133 4.556 0.000 0.000 0.362 15 H C -0.550 174.758 175.328 -0.033 0.000 1.181 15 H CA -0.166 55.867 56.048 -0.025 0.000 1.376 15 H CB 2.243 31.992 29.762 -0.022 0.000 1.488 15 H HN 0.368 nan 8.280 nan 0.000 0.583 26 P HA 0.779 nan 4.420 nan 0.000 0.277 26 P C -0.208 177.137 177.300 0.076 0.000 1.240 26 P CA 0.242 63.383 63.100 0.069 0.000 0.798 26 P CB 1.711 33.444 31.700 0.055 0.000 0.979 27 A N 1.135 124.016 122.820 0.101 0.000 2.393 27 A HA 0.659 4.980 4.320 0.000 0.000 0.306 27 A C -0.334 177.265 177.584 0.025 0.000 1.050 27 A CA -0.496 51.582 52.037 0.068 0.000 0.724 27 A CB 0.866 19.918 19.000 0.086 0.000 1.248 27 A HN 0.545 nan 8.150 nan 0.000 0.424 28 T N 0.799 115.334 114.554 -0.031 0.000 2.743 28 T HA 0.648 4.998 4.350 0.000 0.000 0.292 28 T C -0.504 174.056 174.700 -0.234 0.000 0.972 28 T CA -0.337 61.698 62.100 -0.108 0.000 0.967 28 T CB 0.067 68.900 68.868 -0.059 0.000 0.926 28 T HN 0.324 nan 8.240 nan 0.000 0.459 29 L N 3.812 124.841 121.223 -0.324 0.000 2.334 29 L HA 0.535 4.875 4.340 0.000 0.000 0.276 29 L C -0.003 176.669 176.870 -0.330 0.000 1.014 29 L CA -0.686 53.946 54.840 -0.345 0.000 0.815 29 L CB 1.608 43.376 42.059 -0.485 0.000 1.268 29 L HN 0.693 nan 8.230 nan 0.000 0.428 30 H N 3.382 122.466 119.070 0.023 0.000 2.744 30 H HA 0.391 4.947 4.556 0.000 0.000 0.339 30 H C -1.222 174.170 175.328 0.107 0.000 1.004 30 H CA -0.734 55.420 56.048 0.176 0.000 1.257 30 H CB 2.472 32.296 29.762 0.103 0.000 1.552 30 H HN 0.320 nan 8.280 nan 0.000 0.522 31 L N 4.815 126.255 121.223 0.362 0.000 2.255 31 L HA 0.318 4.658 4.340 0.000 0.000 0.289 31 L C -0.928 176.110 176.870 0.280 0.000 1.046 31 L CA -0.274 54.689 54.840 0.205 0.000 0.816 31 L CB 0.168 42.341 42.059 0.191 0.000 1.197 31 L HN 0.417 nan 8.230 nan 0.000 0.427 32 L N 6.768 128.067 121.223 0.127 0.000 2.379 32 L HA 0.533 4.873 4.340 0.000 0.000 0.269 32 L C -1.429 175.503 176.870 0.104 0.000 1.084 32 L CA -1.374 53.523 54.840 0.094 0.000 0.802 32 L CB 0.710 42.687 42.059 -0.137 0.000 1.175 32 L HN 0.530 nan 8.230 nan 0.000 0.448 33 P HA 0.150 nan 4.420 nan 0.000 0.243 33 P C -0.971 176.382 177.300 0.088 0.000 1.672 33 P CA -0.181 62.986 63.100 0.112 0.000 1.000 33 P CB -0.079 31.704 31.700 0.138 0.000 1.562 34 C N -2.996 116.347 119.300 0.072 0.000 3.086 34 C HA 0.609 5.069 4.460 0.000 0.000 0.311 34 C C -0.482 174.536 174.990 0.047 0.000 1.260 34 C CA -1.083 57.981 59.018 0.077 0.000 1.426 34 C CB 1.628 29.452 27.740 0.141 0.000 1.826 34 C HN 0.063 nan 8.230 nan 0.000 0.474 35 E N 1.150 121.378 120.200 0.047 0.000 2.134 35 E HA 0.517 4.867 4.350 0.000 0.000 0.278 35 E C -0.362 176.262 176.600 0.040 0.000 0.959 35 E CA -0.462 55.954 56.400 0.027 0.000 0.783 35 E CB 1.811 31.523 29.700 0.019 0.000 1.095 35 E HN 0.738 nan 8.360 nan 0.000 0.399 36 V N 0.976 120.904 119.914 0.024 0.000 2.347 36 V HA 0.464 4.585 4.120 0.000 0.000 0.280 36 V C 1.046 177.147 176.094 0.013 0.000 1.021 36 V CA -0.377 61.946 62.300 0.039 0.000 0.847 36 V CB 1.082 32.936 31.823 0.052 0.000 0.990 36 V HN 0.798 nan 8.190 nan 0.000 0.444 37 A N 4.238 127.066 122.820 0.014 0.000 1.986 37 A HA 0.159 4.479 4.320 0.000 0.000 0.220 37 A C 1.377 178.960 177.584 -0.002 0.000 1.171 37 A CA 1.992 54.032 52.037 0.003 0.000 0.640 37 A CB -0.910 18.091 19.000 0.002 0.000 0.811 37 A HN 1.839 nan 8.150 nan 0.000 0.451 38 V N -0.154 119.759 119.914 -0.002 0.000 2.843 38 V HA 0.417 4.537 4.120 0.000 0.000 0.305 38 V C -0.537 175.549 176.094 -0.014 0.000 1.065 38 V CA 0.415 62.711 62.300 -0.008 0.000 1.116 38 V CB 0.311 32.130 31.823 -0.007 0.000 0.968 38 V HN 0.288 nan 8.190 nan 0.000 0.487 39 D N 2.492 122.883 120.400 -0.014 0.000 2.479 39 D HA 0.675 5.315 4.640 0.000 0.000 0.246 39 D C 0.068 176.360 176.300 -0.014 0.000 1.336 39 D CA 1.078 55.068 54.000 -0.017 0.000 0.967 39 D CB 1.208 42.000 40.800 -0.015 0.000 1.275 39 D HN 1.267 nan 8.370 nan 0.000 0.577 40 G N 2.153 110.944 108.800 -0.016 0.000 2.332 40 G HA2 0.181 4.141 3.960 0.000 0.000 0.265 40 G HA3 0.181 4.141 3.960 0.000 0.000 0.265 40 G C -2.387 172.507 174.900 -0.010 0.000 1.329 40 G CA -0.884 44.210 45.100 -0.010 0.000 0.949 40 G HN 0.401 nan 8.290 nan 0.000 0.476 41 P HA 0.634 nan 4.420 nan 0.000 0.269 41 P C -0.423 176.878 177.300 0.002 0.000 1.209 41 P CA 0.580 63.682 63.100 0.004 0.000 0.776 41 P CB 1.365 33.072 31.700 0.012 0.000 0.876 42 A N 3.082 125.907 122.820 0.009 0.000 2.547 42 A HA 0.556 4.876 4.320 0.000 0.000 0.297 42 A C -2.689 174.925 177.584 0.051 0.000 1.056 42 A CA -0.923 51.120 52.037 0.011 0.000 0.688 42 A CB 1.218 20.208 19.000 -0.016 0.000 1.282 42 A HN 0.507 nan 8.150 nan 0.000 0.400 43 P HA 0.268 nan 4.420 nan 0.000 0.225 43 P C 0.731 178.178 177.300 0.245 0.000 1.813 43 P CA -0.100 63.112 63.100 0.186 0.000 1.013 43 P CB 0.146 32.018 31.700 0.287 0.000 1.961 44 V N 1.349 121.359 119.914 0.161 0.000 2.407 44 V HA -0.167 3.953 4.120 0.000 0.000 0.248 44 V C 2.679 178.906 176.094 0.221 0.000 1.055 44 V CA 2.486 64.895 62.300 0.182 0.000 1.049 44 V CB -1.380 30.501 31.823 0.096 0.000 0.662 44 V HN 0.436 nan 8.190 nan 0.000 0.455 45 G N -0.473 108.427 108.800 0.167 0.000 2.448 45 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 45 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 45 G C 1.814 176.780 174.900 0.109 0.000 1.127 45 G CA 0.615 45.795 45.100 0.133 0.000 0.766 45 G HN 0.462 nan 8.290 nan 0.000 0.552 46 R N -1.407 119.169 120.500 0.128 0.000 2.105 46 R HA 0.263 4.603 4.340 0.000 0.000 0.214 46 R C 2.147 178.410 176.300 -0.061 0.000 1.091 46 R CA 0.421 56.531 56.100 0.017 0.000 1.007 46 R CB -0.167 30.128 30.300 -0.008 0.000 0.912 46 R HN 0.389 nan 8.270 nan 0.000 0.450 47 F N -0.653 119.344 119.950 0.078 0.000 2.208 47 F HA 0.039 4.566 4.527 0.000 0.000 0.282 47 F C 1.997 177.851 175.800 0.090 0.000 1.071 47 F CA 0.716 58.766 58.000 0.084 0.000 1.228 47 F CB -0.485 38.583 39.000 0.113 0.000 1.088 47 F HN -0.148 nan 8.300 nan 0.000 0.512 48 F N 1.397 121.451 119.950 0.173 0.000 2.022 48 F HA -0.201 4.326 4.527 0.000 0.000 0.293 48 F C 2.888 178.672 175.800 -0.027 0.000 1.142 48 F CA 2.272 60.278 58.000 0.010 0.000 1.177 48 F CB -0.961 37.982 39.000 -0.095 0.000 0.982 48 F HN 0.031 nan 8.300 nan 0.000 0.473 49 T N -1.366 113.318 114.554 0.217 0.000 2.665 49 T HA -0.159 4.191 4.350 0.000 0.000 0.268 49 T C -0.445 174.274 174.700 0.033 0.000 1.035 49 T CA 1.402 63.590 62.100 0.147 0.000 1.151 49 T CB -2.191 66.816 68.868 0.232 0.000 0.862 49 T HN 0.212 nan 8.240 nan 0.000 0.438 50 P HA 0.337 nan 4.420 nan 0.000 0.233 50 P C 1.214 178.480 177.300 -0.057 0.000 1.167 50 P CA 0.810 63.900 63.100 -0.018 0.000 0.770 50 P CB -0.267 31.418 31.700 -0.027 0.000 0.837 51 A N -0.649 122.107 122.820 -0.108 0.000 2.218 51 A HA 0.132 4.452 4.320 0.000 0.000 0.209 51 A C 1.000 178.466 177.584 -0.196 0.000 1.168 51 A CA -0.116 51.831 52.037 -0.150 0.000 0.804 51 A CB -0.878 18.021 19.000 -0.169 0.000 0.834 51 A HN 0.118 nan 8.150 nan 0.000 0.482 52 I N 1.268 121.722 120.570 -0.195 0.000 2.588 52 I HA 0.278 4.449 4.170 0.000 0.000 0.283 52 I C 0.553 176.651 176.117 -0.033 0.000 1.119 52 I CA -0.037 61.183 61.300 -0.133 0.000 1.419 52 I CB 0.510 38.490 38.000 -0.033 0.000 1.394 52 I HN 0.426 nan 8.210 nan 0.000 0.562 53 R N 3.031 123.532 120.500 0.001 0.000 2.698 53 R HA 0.660 5.000 4.340 0.000 0.000 0.275 53 R C -0.884 175.442 176.300 0.043 0.000 1.001 53 R CA -0.903 55.207 56.100 0.016 0.000 0.896 53 R CB 1.131 31.429 30.300 -0.004 0.000 1.218 53 R HN 0.535 nan 8.270 nan 0.000 0.462 54 Q N 1.017 120.838 119.800 0.034 0.000 2.295 54 Q HA 0.502 4.842 4.340 0.000 0.000 0.259 54 Q C -0.039 175.976 176.000 0.026 0.000 0.976 54 Q CA -0.058 55.765 55.803 0.033 0.000 0.923 54 Q CB 1.194 29.946 28.738 0.024 0.000 1.185 54 Q HN 0.862 nan 8.270 nan 0.000 0.410 55 G N 1.549 110.367 108.800 0.031 0.000 2.489 55 G HA2 0.679 4.639 3.960 0.000 0.000 0.327 55 G HA3 0.679 4.639 3.960 0.000 0.000 0.327 55 G C -1.416 173.494 174.900 0.017 0.000 1.189 55 G CA -0.913 44.202 45.100 0.025 0.000 0.962 55 G HN 0.523 nan 8.290 nan 0.000 0.486 56 P HA 0.040 nan 4.420 nan 0.000 0.217 56 P C 1.586 178.890 177.300 0.007 0.000 1.151 56 P CA 1.834 64.939 63.100 0.009 0.000 0.828 56 P CB 0.183 31.887 31.700 0.008 0.000 0.788 57 E N 0.530 120.737 120.200 0.012 0.000 2.152 57 E HA 0.264 4.614 4.350 0.000 0.000 0.192 57 E C 1.358 177.962 176.600 0.007 0.000 0.983 57 E CA 1.321 57.727 56.400 0.011 0.000 0.818 57 E CB -0.659 29.052 29.700 0.019 0.000 0.758 57 E HN 0.507 nan 8.360 nan 0.000 0.467 58 G N -1.890 106.918 108.800 0.013 0.000 2.323 58 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 58 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 58 G C -1.395 173.523 174.900 0.030 0.000 1.278 58 G CA -0.414 44.688 45.100 0.002 0.000 0.860 58 G HN 0.356 nan 8.290 nan 0.000 0.504 59 L N 1.196 122.431 121.223 0.020 0.000 2.436 59 L HA 0.566 4.906 4.340 0.000 0.000 0.265 59 L C 0.585 177.622 176.870 0.278 0.000 1.168 59 L CA 0.064 54.970 54.840 0.110 0.000 0.815 59 L CB 1.115 43.207 42.059 0.056 0.000 1.109 59 L HN 0.796 nan 8.230 nan 0.000 0.462 60 E N 1.151 121.526 120.200 0.291 0.000 2.321 60 E HA 0.744 5.094 4.350 0.000 0.000 0.278 60 E C -1.777 174.816 176.600 -0.011 0.000 0.902 60 E CA -0.898 55.631 56.400 0.214 0.000 0.758 60 E CB 1.983 31.748 29.700 0.108 0.000 1.213 60 E HN 0.217 nan 8.360 nan 0.000 0.426 61 V N 0.313 120.092 119.914 -0.225 0.000 3.147 61 V HA 0.572 4.692 4.120 0.000 0.000 0.306 61 V C -0.569 175.348 176.094 -0.294 0.000 1.209 61 V CA -1.078 60.944 62.300 -0.462 0.000 1.023 61 V CB 2.034 33.184 31.823 -1.121 0.000 1.059 61 V HN 0.763 nan 8.190 nan 0.000 0.435 62 S N 1.860 117.432 115.700 -0.213 0.000 2.454 62 S HA 0.795 5.265 4.470 0.000 0.000 0.306 62 S C -1.141 173.476 174.600 0.029 0.000 1.100 62 S CA -0.273 57.883 58.200 -0.073 0.000 1.087 62 S CB 1.290 64.459 63.200 -0.051 0.000 1.019 62 S HN 0.693 nan 8.310 nan 0.000 0.480 63 F N 4.044 123.957 119.950 -0.062 0.000 2.499 63 F HA 0.488 5.015 4.527 0.000 0.000 0.333 63 F C 0.624 176.415 175.800 -0.014 0.000 1.138 63 F CA -0.656 57.342 58.000 -0.004 0.000 0.945 63 F CB 0.620 39.644 39.000 0.040 0.000 1.181 63 F HN 0.585 nan 8.300 nan 0.000 0.435 64 R N 3.945 124.048 120.500 -0.661 0.000 3.651 64 R HA -0.185 4.155 4.340 0.000 0.000 0.292 64 R C 0.949 177.112 176.300 -0.229 0.000 1.161 64 R CA 0.930 56.716 56.100 -0.524 0.000 0.787 64 R CB -2.140 27.772 30.300 -0.647 0.000 1.249 64 R HN 1.624 nan 8.270 nan 0.000 0.476 65 G N -0.374 108.340 108.800 -0.144 0.000 2.179 65 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 65 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 65 G C 0.066 174.939 174.900 -0.044 0.000 0.977 65 G CA 0.531 45.586 45.100 -0.076 0.000 0.641 65 G HN 0.304 nan 8.290 nan 0.000 0.533 66 R N -0.187 120.293 120.500 -0.033 0.000 2.346 66 R HA 0.485 4.825 4.340 0.000 0.000 0.311 66 R C 0.216 176.532 176.300 0.027 0.000 0.983 66 R CA -0.293 55.812 56.100 0.007 0.000 0.880 66 R CB 1.371 31.686 30.300 0.026 0.000 1.100 66 R HN 0.363 nan 8.270 nan 0.000 0.453 67 C N 5.771 125.088 119.300 0.029 0.000 2.566 67 C HA 0.319 4.779 4.460 0.000 0.000 0.393 67 C C 0.283 175.315 174.990 0.070 0.000 1.309 67 C CA -0.370 58.669 59.018 0.034 0.000 1.801 67 C CB -1.194 26.565 27.740 0.031 0.000 2.493 67 C HN 0.593 nan 8.230 nan 0.000 0.575 68 L N 7.643 128.906 121.223 0.067 0.000 2.317 68 L HA 0.633 4.973 4.340 0.000 0.000 0.281 68 L C 0.332 177.382 176.870 0.300 0.000 1.024 68 L CA -0.406 54.533 54.840 0.164 0.000 0.810 68 L CB 0.961 43.056 42.059 0.060 0.000 1.240 68 L HN 0.593 nan 8.230 nan 0.000 0.427 69 R N 2.117 122.852 120.500 0.392 0.000 2.476 69 R HA 0.677 5.017 4.340 0.000 0.000 0.305 69 R C -0.400 176.071 176.300 0.284 0.000 0.965 69 R CA -0.496 55.810 56.100 0.344 0.000 0.867 69 R CB 2.288 32.688 30.300 0.167 0.000 1.176 69 R HN 0.854 nan 8.270 nan 0.000 0.447 70 G N 1.308 110.127 108.800 0.033 0.000 2.866 70 G HA2 0.548 4.509 3.960 0.000 0.000 0.289 70 G HA3 0.548 4.509 3.960 0.000 0.000 0.289 70 G C -1.290 173.304 174.900 -0.511 0.000 1.396 70 G CA -0.578 44.224 45.100 -0.497 0.000 0.848 70 G HN 0.552 nan 8.290 nan 0.000 0.515 71 E N -1.236 118.651 120.200 -0.522 0.000 2.429 71 E HA 0.552 4.902 4.350 0.000 0.000 0.276 71 E C -1.250 175.120 176.600 -0.383 0.000 0.953 71 E CA -0.840 55.347 56.400 -0.355 0.000 0.787 71 E CB 2.452 32.019 29.700 -0.222 0.000 1.307 71 E HN 0.318 nan 8.360 nan 0.000 0.458 72 E N 1.209 121.248 120.200 -0.269 0.000 2.130 72 E HA 0.271 4.621 4.350 0.000 0.000 0.284 72 E C -0.811 175.623 176.600 -0.276 0.000 1.018 72 E CA -0.791 55.458 56.400 -0.252 0.000 0.817 72 E CB 1.387 31.000 29.700 -0.146 0.000 1.078 72 E HN 0.410 nan 8.360 nan 0.000 0.396 73 V N 2.080 121.738 119.914 -0.426 0.000 2.334 73 V HA 0.706 4.826 4.120 0.000 0.000 0.281 73 V C 0.219 176.119 176.094 -0.322 0.000 1.016 73 V CA -1.049 60.998 62.300 -0.421 0.000 0.832 73 V CB 1.003 32.501 31.823 -0.542 0.000 0.999 73 V HN 0.681 nan 8.190 nan 0.000 0.439 74 A N 4.545 127.277 122.820 -0.148 0.000 2.407 74 A HA 0.634 4.954 4.320 0.000 0.000 0.248 74 A C 0.288 177.876 177.584 0.007 0.000 1.082 74 A CA -0.382 51.625 52.037 -0.051 0.000 0.785 74 A CB 0.710 19.684 19.000 -0.042 0.000 1.020 74 A HN 1.127 nan 8.150 nan 0.000 0.489 75 V N 4.242 124.191 119.914 0.058 0.000 2.529 75 V HA 0.105 4.225 4.120 0.000 0.000 0.292 75 V C -1.748 174.349 176.094 0.005 0.000 1.028 75 V CA -0.635 61.702 62.300 0.061 0.000 1.074 75 V CB 0.272 32.084 31.823 -0.018 0.000 0.958 75 V HN 0.817 nan 8.190 nan 0.000 0.481 76 P HA 0.096 nan 4.420 nan 0.000 0.265 76 P C -2.429 174.851 177.300 -0.033 0.000 1.187 76 P CA -0.749 62.346 63.100 -0.008 0.000 0.766 76 P CB -0.271 31.429 31.700 0.000 0.000 0.820 77 P HA 0.024 nan 4.420 nan 0.000 0.265 77 P C 0.703 177.974 177.300 -0.048 0.000 1.193 77 P CA 0.761 63.837 63.100 -0.040 0.000 0.765 77 P CB 0.283 31.964 31.700 -0.032 0.000 0.823 78 G N 0.942 109.709 108.800 -0.055 0.000 2.137 78 G HA2 -0.176 3.784 3.960 0.000 0.000 0.237 78 G HA3 -0.176 3.784 3.960 0.000 0.000 0.237 78 G C -0.469 174.388 174.900 -0.072 0.000 1.002 78 G CA -0.205 44.860 45.100 -0.058 0.000 0.702 78 G HN 0.483 nan 8.290 nan 0.000 0.515 79 L N -0.822 120.348 121.223 -0.088 0.000 2.393 79 L HA 0.824 5.164 4.340 0.000 0.000 0.260 79 L C -0.128 176.634 176.870 -0.180 0.000 1.002 79 L CA -1.158 53.614 54.840 -0.114 0.000 0.818 79 L CB 2.566 44.566 42.059 -0.097 0.000 1.369 79 L HN -0.000 nan 8.230 nan 0.000 0.412 80 V N 0.710 120.473 119.914 -0.252 0.000 2.531 80 V HA 0.672 4.792 4.120 0.000 0.000 0.301 80 V C 0.242 175.938 176.094 -0.664 0.000 1.034 80 V CA -0.750 61.273 62.300 -0.462 0.000 0.865 80 V CB 1.729 33.251 31.823 -0.502 0.000 0.995 80 V HN 0.808 nan 8.190 nan 0.000 0.424 81 G N 3.355 111.611 108.800 -0.907 0.000 2.333 81 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 81 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 81 G C -1.312 173.001 174.900 -0.978 0.000 1.150 81 G CA 0.042 44.358 45.100 -1.306 0.000 0.895 81 G HN 0.463 nan 8.290 nan 0.000 0.444 82 Y N 0.798 120.964 120.300 -0.224 0.000 2.485 82 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 82 Y C -0.043 175.948 175.900 0.152 0.000 0.998 82 Y CA -1.007 57.090 58.100 -0.006 0.000 1.059 82 Y CB 2.785 41.231 38.460 -0.023 0.000 1.234 82 Y HN 0.332 nan 8.280 nan 0.000 0.461 83 V N 4.607 124.717 119.914 0.326 0.000 2.304 83 V HA 0.403 4.523 4.120 0.000 0.000 0.278 83 V C -0.421 175.751 176.094 0.131 0.000 1.018 83 V CA -0.667 61.758 62.300 0.209 0.000 0.814 83 V CB 0.601 32.524 31.823 0.166 0.000 1.021 83 V HN 0.723 nan 8.190 nan 0.000 0.440 84 M N 4.628 124.283 119.600 0.092 0.000 2.336 84 M HA 0.585 5.066 4.480 0.000 0.000 0.342 84 M C -0.658 175.660 176.300 0.029 0.000 1.128 84 M CA -0.570 54.757 55.300 0.044 0.000 1.016 84 M CB 2.239 34.852 32.600 0.021 0.000 1.665 84 M HN 0.431 nan 8.290 nan 0.000 0.445 85 V N 3.219 123.144 119.914 0.018 0.000 2.581 85 V HA 0.581 4.701 4.120 0.000 0.000 0.303 85 V C 0.182 176.280 176.094 0.007 0.000 1.041 85 V CA -0.358 61.950 62.300 0.012 0.000 0.907 85 V CB 2.205 34.036 31.823 0.013 0.000 0.994 85 V HN 1.021 nan 8.190 nan 0.000 0.442 119 F N 1.179 121.154 119.950 0.043 0.000 2.650 119 F HA 0.844 5.371 4.527 0.000 0.000 0.310 119 F C -0.716 175.098 175.800 0.023 0.000 1.112 119 F CA -1.008 57.020 58.000 0.048 0.000 0.986 119 F CB 1.338 40.363 39.000 0.042 0.000 1.285 119 F HN 1.355 nan 8.300 nan 0.000 0.440 120 I N 1.323 121.903 120.570 0.016 0.000 2.647 120 I HA 0.991 5.161 4.170 0.000 0.000 0.295 120 I C -0.163 175.948 176.117 -0.010 0.000 1.078 120 I CA -1.407 59.893 61.300 0.000 0.000 1.048 120 I CB 2.064 40.061 38.000 -0.006 0.000 1.239 120 I HN 1.275 nan 8.210 nan 0.000 0.421 121 G N 3.133 111.926 108.800 -0.012 0.000 2.533 121 G HA2 0.774 4.734 3.960 0.000 0.000 0.304 121 G HA3 0.774 4.734 3.960 0.000 0.000 0.304 121 G C -1.345 173.542 174.900 -0.022 0.000 1.263 121 G CA -0.911 44.176 45.100 -0.023 0.000 0.964 121 G HN 0.993 nan 8.290 nan 0.000 0.479 122 A N 0.611 123.407 122.820 -0.040 0.000 2.320 122 A HA 0.581 4.901 4.320 0.000 0.000 0.287 122 A C 1.192 178.794 177.584 0.031 0.000 1.181 122 A CA 0.075 52.106 52.037 -0.010 0.000 0.831 122 A CB 0.533 19.492 19.000 -0.067 0.000 1.102 122 A HN 0.608 nan 8.150 nan 0.000 0.513 123 T N 1.390 115.978 114.554 0.058 0.000 2.852 123 T HA 0.424 4.774 4.350 0.000 0.000 0.256 123 T C 0.853 175.600 174.700 0.078 0.000 1.038 123 T CA 1.350 63.484 62.100 0.056 0.000 1.141 123 T CB -0.030 68.868 68.868 0.049 0.000 0.869 123 T HN 1.305 nan 8.240 nan 0.000 0.439 124 A N 1.631 124.522 122.820 0.119 0.000 2.599 124 A HA 0.635 4.955 4.320 0.000 0.000 0.290 124 A C -1.444 176.264 177.584 0.207 0.000 1.101 124 A CA -1.092 51.028 52.037 0.139 0.000 0.674 124 A CB 1.000 20.066 19.000 0.110 0.000 1.277 124 A HN 0.341 nan 8.150 nan 0.000 0.419 125 N N -0.579 118.223 118.700 0.170 0.000 2.432 125 N HA 0.821 5.561 4.740 0.000 0.000 0.292 125 N C -1.081 174.516 175.510 0.144 0.000 1.193 125 N CA -0.315 52.786 53.050 0.084 0.000 0.878 125 N CB 2.132 40.598 38.487 -0.036 0.000 1.252 125 N HN 0.998 nan 8.380 nan 0.000 0.520 126 F N -2.415 117.489 119.950 -0.075 0.000 2.615 126 F HA 0.430 4.957 4.527 0.000 0.000 0.312 126 F C 0.583 176.352 175.800 -0.052 0.000 1.119 126 F CA -0.950 57.024 58.000 -0.043 0.000 0.979 126 F CB 1.339 40.331 39.000 -0.013 0.000 1.266 126 F HN 0.517 nan 8.300 nan 0.000 0.444 127 S N 2.124 117.878 115.700 0.090 0.000 2.501 127 S HA 0.288 4.759 4.470 0.000 0.000 0.220 127 S C 0.382 175.052 174.600 0.117 0.000 0.997 127 S CA 0.388 58.598 58.200 0.016 0.000 0.919 127 S CB -0.169 63.033 63.200 0.003 0.000 0.778 127 S HN 0.977 nan 8.310 nan 0.000 0.523 128 R N -0.552 120.119 120.500 0.285 0.000 2.741 128 R HA 0.551 4.891 4.340 0.000 0.000 0.276 128 R C -1.749 174.728 176.300 0.296 0.000 1.028 128 R CA -0.976 55.281 56.100 0.261 0.000 0.865 128 R CB 0.304 30.633 30.300 0.048 0.000 1.268 128 R HN 0.306 nan 8.270 nan 0.000 0.475 129 F N -1.348 118.611 119.950 0.015 0.000 2.613 129 F HA 0.661 5.188 4.527 0.000 0.000 0.314 129 F C -1.215 174.528 175.800 -0.095 0.000 1.075 129 F CA -0.985 56.942 58.000 -0.120 0.000 0.945 129 F CB 2.208 41.082 39.000 -0.211 0.000 1.310 129 F HN 0.412 nan 8.300 nan 0.000 0.467 130 T N 4.172 118.707 114.554 -0.032 0.000 2.744 130 T HA 0.456 4.806 4.350 0.000 0.000 0.291 130 T C -0.695 173.900 174.700 -0.176 0.000 0.957 130 T CA -0.302 61.695 62.100 -0.172 0.000 1.002 130 T CB 0.957 69.874 68.868 0.082 0.000 0.919 130 T HN 0.705 nan 8.240 nan 0.000 0.468 131 L N 4.553 125.534 121.223 -0.405 0.000 2.290 131 L HA 0.575 4.915 4.340 0.000 0.000 0.284 131 L C -1.444 175.208 176.870 -0.363 0.000 1.078 131 L CA -0.560 54.171 54.840 -0.181 0.000 0.815 131 L CB 0.178 42.138 42.059 -0.166 0.000 1.162 131 L HN 0.655 nan 8.230 nan 0.000 0.435 132 W N 4.008 125.384 121.300 0.127 0.000 2.573 132 W HA 0.738 5.398 4.660 -0.000 0.000 0.326 132 W C 0.308 176.877 176.519 0.084 0.000 1.049 132 W CA -0.687 56.723 57.345 0.108 0.000 1.220 132 W CB 2.176 31.714 29.460 0.129 0.000 1.373 132 W HN 0.790 nan 8.180 nan 0.000 0.507 133 G N 2.093 111.094 108.800 0.335 0.000 2.524 133 G HA2 0.553 4.513 3.960 0.000 0.000 0.310 133 G HA3 0.553 4.513 3.960 0.000 0.000 0.310 133 G C -2.089 172.936 174.900 0.208 0.000 1.279 133 G CA -1.156 44.071 45.100 0.211 0.000 0.974 133 G HN 0.461 nan 8.290 nan 0.000 0.484 134 L N 1.123 122.436 121.223 0.150 0.000 2.361 134 L HA 0.420 4.760 4.340 0.000 0.000 0.278 134 L C 1.255 178.185 176.870 0.100 0.000 1.113 134 L CA 0.684 55.598 54.840 0.123 0.000 0.849 134 L CB 0.630 42.747 42.059 0.097 0.000 1.155 134 L HN 0.944 nan 8.230 nan 0.000 0.452 135 E N 1.119 121.378 120.200 0.097 0.000 5.006 135 E HA -0.259 4.091 4.350 0.000 0.000 0.214 135 E C -0.001 176.645 176.600 0.076 0.000 0.970 135 E CA 2.137 58.583 56.400 0.076 0.000 1.705 135 E CB -1.125 28.608 29.700 0.055 0.000 1.789 135 E HN 0.926 nan 8.360 nan 0.000 0.384 136 T N -2.281 112.322 114.554 0.081 0.000 2.900 136 T HA 0.693 5.043 4.350 0.000 0.000 0.303 136 T C 0.285 175.030 174.700 0.074 0.000 1.142 136 T CA -0.708 61.432 62.100 0.067 0.000 1.007 136 T CB 1.351 70.247 68.868 0.047 0.000 1.156 136 T HN 0.174 nan 8.240 nan 0.000 0.490 137 I N 2.465 123.065 120.570 0.050 0.000 2.618 137 I HA 0.220 4.390 4.170 0.000 0.000 0.284 137 I C -1.966 174.165 176.117 0.024 0.000 1.146 137 I CA -1.848 59.468 61.300 0.025 0.000 1.425 137 I CB 0.257 38.246 38.000 -0.017 0.000 1.383 137 I HN 0.455 nan 8.210 nan 0.000 0.562 138 P HA 0.007 nan 4.420 nan 0.000 0.261 138 P C 0.324 177.634 177.300 0.016 0.000 1.183 138 P CA 0.013 63.132 63.100 0.031 0.000 0.761 138 P CB 0.303 32.028 31.700 0.041 0.000 0.785 139 G N 4.739 113.550 108.800 0.019 0.000 2.750 139 G HA2 0.055 4.016 3.960 0.000 0.000 0.250 139 G HA3 0.055 4.016 3.960 0.000 0.000 0.250 139 G C -1.486 173.421 174.900 0.011 0.000 1.230 139 G CA -0.860 44.248 45.100 0.013 0.000 0.883 139 G HN 0.326 nan 8.290 nan 0.000 0.573 140 P HA -0.040 nan 4.420 nan 0.000 0.222 140 P C 1.334 178.644 177.300 0.017 0.000 1.147 140 P CA 1.297 64.403 63.100 0.010 0.000 0.790 140 P CB 0.102 31.806 31.700 0.007 0.000 0.780 141 D N -0.573 119.838 120.400 0.017 0.000 2.392 141 D HA -0.038 4.602 4.640 0.000 0.000 0.228 141 D C 0.605 176.919 176.300 0.024 0.000 1.003 141 D CA 0.046 54.058 54.000 0.019 0.000 0.917 141 D CB -0.369 40.441 40.800 0.017 0.000 0.890 141 D HN 0.050 nan 8.370 nan 0.000 0.532 142 A N 1.127 123.964 122.820 0.028 0.000 2.498 142 A HA 0.020 4.340 4.320 0.000 0.000 0.239 142 A C 1.287 178.895 177.584 0.041 0.000 1.068 142 A CA -0.270 51.789 52.037 0.036 0.000 0.766 142 A CB 0.491 19.516 19.000 0.041 0.000 1.003 142 A HN 0.043 nan 8.150 nan 0.000 0.497 143 K N 1.447 121.872 120.400 0.041 0.000 2.097 143 K HA -0.096 4.224 4.320 0.000 0.000 0.205 143 K C 1.795 178.429 176.600 0.057 0.000 1.050 143 K CA 1.419 57.729 56.287 0.039 0.000 0.938 143 K CB -0.324 32.192 32.500 0.027 0.000 0.718 143 K HN 0.624 nan 8.250 nan 0.000 0.442 144 V N 1.466 121.426 119.914 0.076 0.000 2.332 144 V HA -0.259 3.861 4.120 0.000 0.000 0.248 144 V C 2.166 178.335 176.094 0.125 0.000 1.055 144 V CA 1.681 64.050 62.300 0.115 0.000 1.038 144 V CB -0.692 31.230 31.823 0.165 0.000 0.651 144 V HN 0.278 nan 8.190 nan 0.000 0.450 145 R N 0.726 121.282 120.500 0.094 0.000 2.096 145 R HA -0.056 4.284 4.340 0.000 0.000 0.235 145 R C 2.507 178.854 176.300 0.077 0.000 1.127 145 R CA 1.412 57.557 56.100 0.075 0.000 0.968 145 R CB -0.732 29.595 30.300 0.043 0.000 0.861 145 R HN 0.602 nan 8.270 nan 0.000 0.440 146 G N 0.656 109.499 108.800 0.072 0.000 2.403 146 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 146 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 146 G C 1.526 176.489 174.900 0.105 0.000 1.154 146 G CA 0.574 45.718 45.100 0.074 0.000 0.784 146 G HN 0.370 nan 8.290 nan 0.000 0.538 147 A N 0.566 123.451 122.820 0.108 0.000 1.930 147 A HA 0.189 4.509 4.320 0.000 0.000 0.217 147 A C 2.314 180.023 177.584 0.208 0.000 1.175 147 A CA 0.862 52.985 52.037 0.143 0.000 0.627 147 A CB -0.312 18.752 19.000 0.106 0.000 0.815 147 A HN 0.330 nan 8.150 nan 0.000 0.443 148 L N 0.180 121.503 121.223 0.168 0.000 2.275 148 L HA -0.116 4.224 4.340 0.000 0.000 0.215 148 L C 2.789 179.736 176.870 0.128 0.000 1.119 148 L CA 1.546 56.478 54.840 0.154 0.000 0.790 148 L CB -0.506 41.641 42.059 0.147 0.000 0.919 148 L HN 0.643 nan 8.230 nan 0.000 0.443 149 T N -3.989 110.649 114.554 0.139 0.000 2.985 149 T HA -0.222 4.128 4.350 0.000 0.000 0.266 149 T C 1.678 176.470 174.700 0.154 0.000 1.076 149 T CA 0.168 62.338 62.100 0.116 0.000 1.135 149 T CB -0.509 68.421 68.868 0.103 0.000 0.890 149 T HN 0.550 nan 8.240 nan 0.000 0.480 150 W N 3.819 125.136 121.300 0.028 0.000 2.302 150 W HA -0.149 4.511 4.660 0.000 0.000 0.320 150 W C -1.430 175.108 176.519 0.030 0.000 1.241 150 W CA 1.694 59.057 57.345 0.030 0.000 1.264 150 W CB -1.457 28.021 29.460 0.030 0.000 1.154 150 W HN 0.266 nan 8.180 nan 0.000 0.483 151 P HA -0.248 nan 4.420 nan 0.000 0.216 151 P C 2.011 179.093 177.300 -0.362 0.000 1.150 151 P CA 3.088 65.867 63.100 -0.536 0.000 0.843 151 P CB -0.491 31.056 31.700 -0.256 0.000 0.787 152 S N -0.655 114.931 115.700 -0.189 0.000 2.402 152 S HA -0.128 4.342 4.470 0.000 0.000 0.229 152 S C 2.038 176.570 174.600 -0.114 0.000 1.021 152 S CA 0.919 59.048 58.200 -0.117 0.000 0.974 152 S CB -1.546 61.622 63.200 -0.054 0.000 0.800 152 S HN 0.046 nan 8.310 nan 0.000 0.484 153 L N 1.686 122.843 121.223 -0.110 0.000 2.131 153 L HA 0.338 4.678 4.340 0.000 0.000 0.206 153 L C 2.694 179.487 176.870 -0.128 0.000 1.087 153 L CA 1.373 56.187 54.840 -0.044 0.000 0.767 153 L CB -1.006 41.116 42.059 0.105 0.000 0.917 153 L HN 0.336 nan 8.230 nan 0.000 0.441 154 A N -0.271 122.281 122.820 -0.446 0.000 1.908 154 A HA -0.157 4.163 4.320 0.000 0.000 0.218 154 A C 2.424 179.921 177.584 -0.146 0.000 1.181 154 A CA 1.735 53.462 52.037 -0.517 0.000 0.627 154 A CB -1.157 17.073 19.000 -1.282 0.000 0.818 154 A HN 0.529 nan 8.150 nan 0.000 0.445 155 A N -0.557 122.152 122.820 -0.186 0.000 2.019 155 A HA 0.201 4.521 4.320 0.000 0.000 0.219 155 A C 2.348 179.908 177.584 -0.040 0.000 1.164 155 A CA 1.958 53.939 52.037 -0.094 0.000 0.644 155 A CB -0.662 18.274 19.000 -0.107 0.000 0.805 155 A HN 0.992 nan 8.150 nan 0.000 0.449 156 A N -0.376 122.418 122.820 -0.044 0.000 1.943 156 A HA 0.182 4.503 4.320 0.000 0.000 0.213 156 A C 2.006 179.574 177.584 -0.027 0.000 1.181 156 A CA 1.046 53.067 52.037 -0.027 0.000 0.653 156 A CB -0.384 18.602 19.000 -0.023 0.000 0.833 156 A HN 0.440 nan 8.150 nan 0.000 0.451 157 I N -0.996 119.554 120.570 -0.034 0.000 2.233 157 I HA -0.174 3.996 4.170 0.000 0.000 0.243 157 I C 1.760 177.757 176.117 -0.200 0.000 1.093 157 I CA 1.185 62.418 61.300 -0.112 0.000 1.380 157 I CB -0.478 37.446 38.000 -0.127 0.000 1.067 157 I HN 0.329 nan 8.210 nan 0.000 0.413 158 H N 0.836 119.895 119.070 -0.018 0.000 2.543 158 H HA 0.358 4.914 4.556 0.000 0.000 0.269 158 H C 0.728 176.044 175.328 -0.020 0.000 1.005 158 H CA 0.062 56.101 56.048 -0.014 0.000 1.146 158 H CB -0.193 29.558 29.762 -0.018 0.000 1.353 158 H HN 0.254 nan 8.280 nan 0.000 0.595 159 A N 0.866 123.708 122.820 0.037 0.000 2.401 159 A HA 0.145 4.465 4.320 0.000 0.000 0.259 159 A C 0.273 177.861 177.584 0.007 0.000 1.103 159 A CA -0.710 51.337 52.037 0.017 0.000 0.789 159 A CB 0.409 19.409 19.000 -0.001 0.000 1.035 159 A HN 0.197 nan 8.150 nan 0.000 0.491 160 Q N 1.064 120.870 119.800 0.010 0.000 2.300 160 Q HA 0.161 4.501 4.340 0.000 0.000 0.280 160 Q C -0.096 175.904 176.000 -0.001 0.000 1.033 160 Q CA 0.171 55.978 55.803 0.006 0.000 0.903 160 Q CB 0.859 29.602 28.738 0.008 0.000 1.195 160 Q HN 0.490 nan 8.270 nan 0.000 0.386 161 V N 6.509 126.421 119.914 -0.003 0.000 2.479 161 V HA 0.100 4.220 4.120 0.000 0.000 0.281 161 V C -1.510 174.583 176.094 -0.002 0.000 1.031 161 V CA -1.103 61.195 62.300 -0.005 0.000 1.038 161 V CB 0.098 31.918 31.823 -0.006 0.000 0.981 161 V HN 0.690 nan 8.190 nan 0.000 0.478 162 P HA 0.481 nan 4.420 nan 0.000 0.275 162 P C -0.236 177.063 177.300 -0.002 0.000 1.227 162 P CA 0.039 63.138 63.100 -0.002 0.000 0.781 162 P CB 0.833 32.531 31.700 -0.003 0.000 0.906 163 E N 0.000 120.199 120.200 -0.001 0.000 2.725 163 E HA 0.000 4.350 4.350 0.000 0.000 0.291 163 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 163 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440