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 3fey_1_B DATA FIRST_RESID 12 DATA SEQUENCE DSYVXXXXXX XXXXXXXXEE QEKLLKKSCT LYVGNLSFYT TEEQIYELFS DATA SEQUENCE KSGDIKKIIM GLDXXXXTAC GFCFVEYYSR ADAENAMRYI NGTRLDDRII DATA SEQUENCE RTDWDAGFKE GRQYG 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.362 176.300 0.103 0.000 2.045 12 D CA 0.000 54.053 54.000 0.088 0.000 0.868 12 D CB 0.000 40.845 40.800 0.074 0.000 0.688 13 S N 1.860 117.653 115.700 0.155 0.000 2.632 13 S HA 0.092 4.562 4.470 -0.000 0.000 0.237 13 S C 0.942 175.579 174.600 0.062 0.000 1.037 13 S CA -0.170 58.089 58.200 0.098 0.000 1.009 13 S CB -0.116 63.119 63.200 0.059 0.000 0.974 13 S HN 0.369 nan 8.310 nan 0.000 0.544 14 Y N 1.527 121.831 120.300 0.007 0.000 2.500 14 Y HA 0.473 5.023 4.550 -0.000 0.000 0.270 14 Y C 1.163 177.095 175.900 0.054 0.000 1.134 14 Y CA -0.271 57.822 58.100 -0.010 0.000 1.293 14 Y CB 0.249 38.652 38.460 -0.095 0.000 1.063 14 Y HN 0.132 nan 8.280 nan 0.000 0.534 31 E N 0.477 120.668 120.200 -0.015 0.000 2.209 31 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 31 E C 1.634 178.225 176.600 -0.015 0.000 0.993 31 E CA 1.626 58.017 56.400 -0.015 0.000 0.819 31 E CB 0.061 29.753 29.700 -0.013 0.000 0.745 31 E HN 0.166 nan 8.360 nan 0.000 0.477 32 Q N 0.565 120.357 119.800 -0.013 0.000 2.250 32 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 32 Q C 1.568 177.558 176.000 -0.016 0.000 0.941 32 Q CA 1.060 56.858 55.803 -0.009 0.000 0.872 32 Q CB 0.175 28.912 28.738 -0.003 0.000 0.965 32 Q HN 0.347 nan 8.270 nan 0.000 0.480 33 E N -0.318 119.869 120.200 -0.022 0.000 2.409 33 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 33 E C 1.112 177.680 176.600 -0.053 0.000 1.024 33 E CA 0.636 57.015 56.400 -0.034 0.000 0.861 33 E CB 0.249 29.932 29.700 -0.029 0.000 0.788 33 E HN 0.229 nan 8.360 nan 0.000 0.521 34 K N -0.141 120.234 120.400 -0.043 0.000 2.078 34 K HA 0.003 4.322 4.320 -0.000 0.000 0.203 34 K C 2.215 178.782 176.600 -0.056 0.000 1.043 34 K CA 0.379 56.636 56.287 -0.049 0.000 0.960 34 K CB -0.016 32.464 32.500 -0.034 0.000 0.761 34 K HN 0.099 nan 8.250 nan 0.000 0.448 35 L N 1.478 122.680 121.223 -0.036 0.000 1.990 35 L HA -0.245 4.094 4.340 -0.000 0.000 0.213 35 L C 2.386 179.231 176.870 -0.042 0.000 1.072 35 L CA 1.375 56.200 54.840 -0.025 0.000 0.755 35 L CB -0.518 41.540 42.059 -0.001 0.000 0.889 35 L HN 0.209 nan 8.230 nan 0.000 0.432 36 L N -0.514 120.680 121.223 -0.049 0.000 2.127 36 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 36 L C 2.409 179.091 176.870 -0.313 0.000 1.089 36 L CA 1.273 56.057 54.840 -0.092 0.000 0.757 36 L CB -0.493 41.537 42.059 -0.049 0.000 0.899 36 L HN 0.212 nan 8.230 nan 0.000 0.434 37 K N 0.815 121.056 120.400 -0.266 0.000 2.486 37 K HA -0.129 4.191 4.320 -0.000 0.000 0.194 37 K C 1.737 178.171 176.600 -0.276 0.000 1.033 37 K CA 0.716 56.805 56.287 -0.330 0.000 1.004 37 K CB 0.155 32.532 32.500 -0.204 0.000 0.798 37 K HN 0.370 nan 8.250 nan 0.000 0.495 38 K N -1.728 118.560 120.400 -0.186 0.000 2.402 38 K HA 0.187 4.507 4.320 -0.000 0.000 0.203 38 K C 0.393 176.956 176.600 -0.061 0.000 1.077 38 K CA -0.280 55.941 56.287 -0.109 0.000 1.051 38 K CB 0.483 32.950 32.500 -0.055 0.000 0.907 38 K HN -0.064 nan 8.250 nan 0.000 0.554 39 S N -0.137 115.525 115.700 -0.063 0.000 2.569 39 S HA -0.008 4.462 4.470 -0.000 0.000 0.274 39 S C 0.542 175.260 174.600 0.197 0.000 1.353 39 S CA -0.265 57.987 58.200 0.087 0.000 1.023 39 S CB 0.691 64.003 63.200 0.187 0.000 0.876 39 S HN 0.461 nan 8.310 nan 0.000 0.540 40 C N 2.292 121.747 119.300 0.260 0.000 3.525 40 C HA 0.413 4.873 4.460 -0.000 0.000 0.289 40 C C 0.736 175.934 174.990 0.347 0.000 1.496 40 C CA -0.043 59.165 59.018 0.318 0.000 1.804 40 C CB -0.948 26.918 27.740 0.209 0.000 2.708 40 C HN 0.935 nan 8.230 nan 0.000 0.642 41 T N 0.876 115.629 114.554 0.332 0.000 2.856 41 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 41 T C -0.950 173.921 174.700 0.286 0.000 1.008 41 T CA -0.308 61.950 62.100 0.263 0.000 0.997 41 T CB 0.774 69.758 68.868 0.193 0.000 0.992 41 T HN 0.217 nan 8.240 nan 0.000 0.454 42 L N 3.981 125.305 121.223 0.168 0.000 2.329 42 L HA 0.495 4.835 4.340 -0.000 0.000 0.279 42 L C -0.704 176.212 176.870 0.076 0.000 1.014 42 L CA -1.421 53.462 54.840 0.072 0.000 0.814 42 L CB 1.665 43.697 42.059 -0.045 0.000 1.257 42 L HN 0.748 nan 8.230 nan 0.000 0.424 43 Y N 2.810 123.080 120.300 -0.049 0.000 2.316 43 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 43 Y C -0.609 175.167 175.900 -0.207 0.000 1.083 43 Y CA -0.376 57.572 58.100 -0.254 0.000 1.206 43 Y CB 1.238 39.566 38.460 -0.219 0.000 1.195 43 Y HN 0.234 nan 8.280 nan 0.000 0.497 44 V N 6.690 126.137 119.914 -0.779 0.000 2.444 44 V HA 0.712 4.831 4.120 -0.000 0.000 0.294 44 V C 0.238 176.054 176.094 -0.463 0.000 1.022 44 V CA -0.250 61.806 62.300 -0.406 0.000 0.850 44 V CB 0.963 32.576 31.823 -0.349 0.000 0.992 44 V HN 1.023 nan 8.190 nan 0.000 0.426 45 G N 2.199 110.934 108.800 -0.108 0.000 3.042 45 G HA2 0.536 4.496 3.960 -0.000 0.000 0.278 45 G HA3 0.536 4.496 3.960 -0.000 0.000 0.278 45 G C 0.125 175.075 174.900 0.082 0.000 1.371 45 G CA -0.430 44.695 45.100 0.042 0.000 1.009 45 G HN 0.772 nan 8.290 nan 0.000 0.523 46 N N -2.206 116.563 118.700 0.115 0.000 2.800 46 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 46 N C 0.111 175.677 175.510 0.093 0.000 1.078 46 N CA 0.622 53.731 53.050 0.098 0.000 0.804 46 N CB -1.570 36.961 38.487 0.073 0.000 1.135 46 N HN 0.483 nan 8.380 nan 0.000 0.565 47 L N 0.629 121.913 121.223 0.103 0.000 2.456 47 L HA 0.150 4.489 4.340 -0.000 0.000 0.272 47 L C 1.214 178.167 176.870 0.138 0.000 1.189 47 L CA -0.048 54.850 54.840 0.098 0.000 0.846 47 L CB 0.728 42.822 42.059 0.059 0.000 1.111 47 L HN 0.226 nan 8.230 nan 0.000 0.475 48 S N 1.265 117.034 115.700 0.115 0.000 2.558 48 S HA -0.004 4.466 4.470 -0.000 0.000 0.288 48 S C 1.156 175.882 174.600 0.210 0.000 1.318 48 S CA -0.376 57.898 58.200 0.124 0.000 1.056 48 S CB 0.245 63.526 63.200 0.136 0.000 0.853 48 S HN 0.399 nan 8.310 nan 0.000 0.505 49 F N 3.407 123.266 119.950 -0.151 0.000 2.333 49 F HA 0.015 4.542 4.527 -0.000 0.000 0.300 49 F C 1.362 176.954 175.800 -0.346 0.000 1.083 49 F CA 0.755 58.576 58.000 -0.299 0.000 1.395 49 F CB -1.034 37.699 39.000 -0.445 0.000 1.056 49 F HN 0.702 nan 8.300 nan 0.000 0.529 50 Y N -0.995 119.409 120.300 0.174 0.000 2.482 50 Y HA 0.094 4.644 4.550 -0.000 0.000 0.270 50 Y C 1.202 177.135 175.900 0.054 0.000 1.152 50 Y CA -0.131 58.022 58.100 0.089 0.000 1.292 50 Y CB -0.612 37.890 38.460 0.070 0.000 1.070 50 Y HN -0.313 nan 8.280 nan 0.000 0.528 51 T N 1.678 116.327 114.554 0.158 0.000 2.888 51 T HA 0.166 4.516 4.350 -0.000 0.000 0.301 51 T C 0.588 175.324 174.700 0.059 0.000 1.001 51 T CA -0.066 62.098 62.100 0.106 0.000 1.147 51 T CB 0.574 69.495 68.868 0.087 0.000 0.931 51 T HN 0.261 nan 8.240 nan 0.000 0.541 52 T N -0.105 114.485 114.554 0.060 0.000 2.944 52 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 52 T C 1.260 175.980 174.700 0.034 0.000 1.010 52 T CA -1.024 61.099 62.100 0.038 0.000 1.025 52 T CB 1.584 70.480 68.868 0.047 0.000 1.079 52 T HN 0.644 nan 8.240 nan 0.000 0.516 53 E N 0.416 120.629 120.200 0.022 0.000 2.097 53 E HA -0.277 4.072 4.350 -0.000 0.000 0.196 53 E C 1.517 178.220 176.600 0.171 0.000 1.000 53 E CA 1.763 58.199 56.400 0.060 0.000 0.804 53 E CB -0.082 29.651 29.700 0.055 0.000 0.740 53 E HN 0.769 nan 8.360 nan 0.000 0.454 54 E N 0.478 120.748 120.200 0.117 0.000 2.110 54 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 54 E C 2.126 178.815 176.600 0.148 0.000 0.988 54 E CA 1.409 57.879 56.400 0.116 0.000 0.804 54 E CB -0.082 29.642 29.700 0.040 0.000 0.745 54 E HN 0.374 nan 8.360 nan 0.000 0.458 55 Q N -0.331 119.537 119.800 0.113 0.000 2.119 55 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 55 Q C 1.934 178.024 176.000 0.151 0.000 0.972 55 Q CA 0.742 56.612 55.803 0.112 0.000 0.847 55 Q CB 0.023 28.815 28.738 0.089 0.000 0.903 55 Q HN 0.257 nan 8.270 nan 0.000 0.433 56 I N -0.261 120.395 120.570 0.144 0.000 2.179 56 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 56 I C 1.919 178.142 176.117 0.177 0.000 1.088 56 I CA 1.527 62.928 61.300 0.168 0.000 1.357 56 I CB -1.177 36.798 38.000 -0.043 0.000 1.051 56 I HN 0.227 nan 8.210 nan 0.000 0.409 57 Y N 1.390 121.727 120.300 0.061 0.000 2.102 57 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 57 Y C 2.799 178.754 175.900 0.091 0.000 1.178 57 Y CA 2.411 60.543 58.100 0.053 0.000 1.146 57 Y CB -0.345 38.123 38.460 0.014 0.000 0.968 57 Y HN 0.204 nan 8.280 nan 0.000 0.504 58 E N -0.073 120.274 120.200 0.247 0.000 2.072 58 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 58 E C 1.992 178.666 176.600 0.123 0.000 0.985 58 E CA 1.027 57.524 56.400 0.161 0.000 0.801 58 E CB -0.498 29.269 29.700 0.111 0.000 0.750 58 E HN 0.358 nan 8.360 nan 0.000 0.452 59 L N -0.610 120.686 121.223 0.121 0.000 2.023 59 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 59 L C 1.926 178.787 176.870 -0.015 0.000 1.073 59 L CA 1.698 56.546 54.840 0.014 0.000 0.745 59 L CB -0.616 41.415 42.059 -0.046 0.000 0.900 59 L HN 0.165 nan 8.230 nan 0.000 0.435 60 F N -0.540 119.425 119.950 0.025 0.000 2.365 60 F HA -0.078 4.448 4.527 -0.000 0.000 0.300 60 F C 2.498 178.376 175.800 0.129 0.000 1.090 60 F CA 1.142 59.178 58.000 0.059 0.000 1.408 60 F CB -0.675 38.301 39.000 -0.040 0.000 1.060 60 F HN 0.039 nan 8.300 nan 0.000 0.534 61 S N -0.387 115.453 115.700 0.234 0.000 2.474 61 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 61 S C 1.760 176.469 174.600 0.182 0.000 0.997 61 S CA 0.633 58.967 58.200 0.224 0.000 0.949 61 S CB -0.275 63.046 63.200 0.202 0.000 0.766 61 S HN 0.361 nan 8.310 nan 0.000 0.517 62 K N 1.503 121.975 120.400 0.120 0.000 2.442 62 K HA -0.033 4.287 4.320 -0.000 0.000 0.198 62 K C 1.848 178.494 176.600 0.076 0.000 1.044 62 K CA 1.265 57.593 56.287 0.068 0.000 0.948 62 K CB -0.065 32.442 32.500 0.012 0.000 0.762 62 K HN 0.450 nan 8.250 nan 0.000 0.472 63 S N -1.266 114.511 115.700 0.128 0.000 2.559 63 S HA 0.315 4.785 4.470 -0.000 0.000 0.226 63 S C 0.589 175.239 174.600 0.083 0.000 1.000 63 S CA -0.040 58.209 58.200 0.082 0.000 0.948 63 S CB 0.993 64.208 63.200 0.025 0.000 0.870 63 S HN 0.312 nan 8.310 nan 0.000 0.497 64 G N 0.400 109.326 108.800 0.210 0.000 2.350 64 G HA2 0.246 4.206 3.960 -0.000 0.000 0.282 64 G HA3 0.246 4.206 3.960 -0.000 0.000 0.282 64 G C -2.383 172.746 174.900 0.381 0.000 1.314 64 G CA -0.874 44.364 45.100 0.231 0.000 0.915 64 G HN 0.161 nan 8.290 nan 0.000 0.499 65 D N 0.366 120.990 120.400 0.373 0.000 2.312 65 D HA 0.529 5.169 4.640 -0.000 0.000 0.252 65 D C 0.550 177.076 176.300 0.376 0.000 1.150 65 D CA 0.133 54.349 54.000 0.360 0.000 0.870 65 D CB 1.157 42.149 40.800 0.320 0.000 1.153 65 D HN 0.452 nan 8.370 nan 0.000 0.457 66 I N 2.966 123.634 120.570 0.164 0.000 2.342 66 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 66 I C 1.619 177.684 176.117 -0.087 0.000 1.010 66 I CA -0.349 60.847 61.300 -0.173 0.000 1.308 66 I CB 1.531 39.278 38.000 -0.423 0.000 1.400 66 I HN 0.406 nan 8.210 nan 0.000 0.488 67 K N 5.790 125.917 120.400 -0.454 0.000 2.067 67 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 67 K C 0.532 176.983 176.600 -0.248 0.000 1.048 67 K CA 1.074 56.991 56.287 -0.616 0.000 0.954 67 K CB 0.449 32.293 32.500 -1.092 0.000 0.737 67 K HN 0.561 nan 8.250 nan 0.000 0.444 68 K N 0.056 120.279 120.400 -0.295 0.000 2.587 68 K HA 0.339 4.659 4.320 -0.000 0.000 0.276 68 K C -1.815 174.592 176.600 -0.323 0.000 0.956 68 K CA -0.625 55.530 56.287 -0.220 0.000 0.857 68 K CB 1.469 33.855 32.500 -0.190 0.000 1.431 68 K HN -0.000 nan 8.250 nan 0.000 0.420 69 I N 4.075 124.475 120.570 -0.284 0.000 2.545 69 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 69 I C -0.791 175.178 176.117 -0.246 0.000 1.040 69 I CA -0.935 60.170 61.300 -0.324 0.000 1.068 69 I CB 2.000 39.771 38.000 -0.382 0.000 1.251 69 I HN 0.457 nan 8.210 nan 0.000 0.424 70 I N 6.127 126.546 120.570 -0.252 0.000 2.439 70 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 70 I C -0.491 175.499 176.117 -0.213 0.000 1.021 70 I CA -0.615 60.522 61.300 -0.271 0.000 1.091 70 I CB 1.615 39.327 38.000 -0.482 0.000 1.242 70 I HN 0.333 nan 8.210 nan 0.000 0.439 71 M N 4.176 123.633 119.600 -0.237 0.000 2.211 71 M HA 0.329 4.809 4.480 -0.000 0.000 0.356 71 M C 0.614 176.660 176.300 -0.423 0.000 1.216 71 M CA -0.277 54.839 55.300 -0.308 0.000 1.134 71 M CB 0.913 33.371 32.600 -0.237 0.000 1.564 71 M HN 0.631 nan 8.290 nan 0.000 0.463 72 G N 3.522 111.850 108.800 -0.786 0.000 2.403 72 G HA2 0.547 4.507 3.960 -0.000 0.000 0.259 72 G HA3 0.547 4.507 3.960 -0.000 0.000 0.259 72 G C -0.720 173.787 174.900 -0.654 0.000 1.244 72 G CA -0.409 43.945 45.100 -1.243 0.000 0.849 72 G HN 0.552 nan 8.290 nan 0.000 0.532 73 L N 1.242 122.293 121.223 -0.286 0.000 2.283 73 L HA 0.543 4.883 4.340 -0.000 0.000 0.259 73 L C 0.062 177.025 176.870 0.155 0.000 1.027 73 L CA -1.143 53.659 54.840 -0.064 0.000 0.828 73 L CB 1.043 43.134 42.059 0.054 0.000 1.380 73 L HN 0.314 nan 8.230 nan 0.000 0.425 80 A N -0.547 122.113 122.820 -0.267 0.000 2.440 80 A HA 0.569 4.889 4.320 -0.000 0.000 0.251 80 A C 1.185 178.342 177.584 -0.711 0.000 1.089 80 A CA -0.167 51.637 52.037 -0.388 0.000 0.779 80 A CB -0.013 18.804 19.000 -0.305 0.000 1.022 80 A HN 1.177 nan 8.150 nan 0.000 0.492 81 C N 1.293 120.221 119.300 -0.620 0.000 3.392 81 C HA 0.524 4.984 4.460 -0.000 0.000 0.301 81 C C 1.636 176.459 174.990 -0.277 0.000 1.354 81 C CA 0.700 59.381 59.018 -0.562 0.000 1.732 81 C CB -1.133 26.424 27.740 -0.304 0.000 2.269 81 C HN 1.813 nan 8.230 nan 0.000 0.673 82 G N 0.988 109.672 108.800 -0.194 0.000 2.141 82 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.242 82 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.242 82 G C -0.118 174.873 174.900 0.151 0.000 0.982 82 G CA 0.580 45.783 45.100 0.172 0.000 0.662 82 G HN 1.059 nan 8.290 nan 0.000 0.527 83 F N -1.131 118.734 119.950 -0.142 0.000 2.662 83 F HA 0.811 5.338 4.527 0.000 0.000 0.312 83 F C 0.037 175.600 175.800 -0.394 0.000 1.113 83 F CA -1.216 56.590 58.000 -0.324 0.000 0.951 83 F CB 0.882 39.649 39.000 -0.388 0.000 1.344 83 F HN 0.810 nan 8.300 nan 0.000 0.462 84 C N -0.163 118.854 119.300 -0.472 0.000 3.320 84 C HA 0.813 5.272 4.460 -0.000 0.000 0.335 84 C C -1.690 172.927 174.990 -0.621 0.000 1.430 84 C CA -1.268 57.459 59.018 -0.484 0.000 1.271 84 C CB 1.175 28.682 27.740 -0.389 0.000 1.609 84 C HN 0.902 nan 8.230 nan 0.000 0.457 85 F N 0.727 120.519 119.950 -0.263 0.000 2.450 85 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 85 F C 0.183 175.769 175.800 -0.357 0.000 1.093 85 F CA -0.643 57.226 58.000 -0.218 0.000 1.003 85 F CB 2.096 41.039 39.000 -0.096 0.000 1.151 85 F HN 0.519 nan 8.300 nan 0.000 0.474 86 V N 2.260 122.057 119.914 -0.196 0.000 2.483 86 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 86 V C -0.741 175.190 176.094 -0.271 0.000 1.027 86 V CA -0.861 61.199 62.300 -0.401 0.000 0.855 86 V CB 1.717 33.139 31.823 -0.668 0.000 0.995 86 V HN 0.750 nan 8.190 nan 0.000 0.424 87 E N 3.718 123.717 120.200 -0.335 0.000 2.165 87 E HA 0.495 4.845 4.350 -0.000 0.000 0.266 87 E C -1.586 174.806 176.600 -0.348 0.000 0.889 87 E CA -0.472 55.803 56.400 -0.209 0.000 0.756 87 E CB 1.350 30.954 29.700 -0.159 0.000 1.131 87 E HN 0.616 nan 8.360 nan 0.000 0.411 88 Y N 1.974 122.215 120.300 -0.098 0.000 2.392 88 Y HA 0.123 4.673 4.550 -0.000 0.000 0.323 88 Y C 0.745 176.557 175.900 -0.146 0.000 1.291 88 Y CA -0.293 57.756 58.100 -0.085 0.000 1.345 88 Y CB 0.553 39.045 38.460 0.053 0.000 1.320 88 Y HN 0.603 nan 8.280 nan 0.000 0.518 89 Y N -0.368 120.077 120.300 0.241 0.000 2.337 89 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 89 Y C 1.100 177.087 175.900 0.145 0.000 1.123 89 Y CA 0.748 58.940 58.100 0.153 0.000 1.201 89 Y CB 0.113 38.645 38.460 0.119 0.000 1.011 89 Y HN 0.429 nan 8.280 nan 0.000 0.545 90 S N -1.105 114.772 115.700 0.294 0.000 2.599 90 S HA 0.403 4.873 4.470 -0.000 0.000 0.294 90 S C 0.613 175.306 174.600 0.155 0.000 1.094 90 S CA -0.999 57.314 58.200 0.188 0.000 0.931 90 S CB 2.629 65.917 63.200 0.147 0.000 1.093 90 S HN 0.219 nan 8.310 nan 0.000 0.488 91 R N 0.925 121.499 120.500 0.123 0.000 2.075 91 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 91 R C 2.328 178.695 176.300 0.112 0.000 1.126 91 R CA 1.617 57.796 56.100 0.132 0.000 0.963 91 R CB -1.092 29.249 30.300 0.069 0.000 0.858 91 R HN 0.857 nan 8.270 nan 0.000 0.435 92 A N 1.485 124.347 122.820 0.070 0.000 1.903 92 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 92 A C 1.644 179.224 177.584 -0.007 0.000 1.191 92 A CA 2.265 54.331 52.037 0.049 0.000 0.638 92 A CB -0.819 18.208 19.000 0.044 0.000 0.823 92 A HN 0.470 nan 8.150 nan 0.000 0.451 93 D N -0.247 120.110 120.400 -0.071 0.000 2.144 93 D HA -0.015 4.625 4.640 -0.000 0.000 0.199 93 D C 2.156 178.080 176.300 -0.626 0.000 0.984 93 D CA 1.520 55.355 54.000 -0.274 0.000 0.834 93 D CB -0.483 40.181 40.800 -0.225 0.000 0.955 93 D HN 0.479 nan 8.370 nan 0.000 0.465 94 A N 0.782 123.296 122.820 -0.510 0.000 1.968 94 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 94 A C 2.044 179.561 177.584 -0.112 0.000 1.169 94 A CA 1.157 52.967 52.037 -0.377 0.000 0.638 94 A CB -0.393 18.698 19.000 0.152 0.000 0.812 94 A HN 0.171 nan 8.150 nan 0.000 0.446 95 E N 0.065 120.349 120.200 0.140 0.000 2.072 95 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 95 E C 1.637 178.225 176.600 -0.020 0.000 0.985 95 E CA 1.055 57.578 56.400 0.206 0.000 0.801 95 E CB -0.162 29.677 29.700 0.231 0.000 0.750 95 E HN 0.500 nan 8.360 nan 0.000 0.452 96 N N 0.589 119.258 118.700 -0.052 0.000 2.223 96 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 96 N C 1.610 177.070 175.510 -0.084 0.000 1.016 96 N CA 1.173 54.199 53.050 -0.040 0.000 0.863 96 N CB -0.195 38.339 38.487 0.079 0.000 0.983 96 N HN 0.135 nan 8.380 nan 0.000 0.429 97 A N 0.975 123.723 122.820 -0.120 0.000 1.898 97 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 97 A C 2.184 179.705 177.584 -0.105 0.000 1.181 97 A CA 0.993 52.996 52.037 -0.056 0.000 0.620 97 A CB -0.276 18.797 19.000 0.123 0.000 0.819 97 A HN 0.092 nan 8.150 nan 0.000 0.442 98 M N -0.487 119.006 119.600 -0.179 0.000 2.213 98 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 98 M C 2.142 178.365 176.300 -0.128 0.000 1.062 98 M CA 1.448 56.635 55.300 -0.188 0.000 1.105 98 M CB -1.030 31.392 32.600 -0.297 0.000 1.385 98 M HN 0.428 nan 8.290 nan 0.000 0.417 99 R N -1.503 118.802 120.500 -0.326 0.000 2.080 99 R HA -0.078 4.261 4.340 -0.000 0.000 0.222 99 R C 1.418 177.217 176.300 -0.835 0.000 1.107 99 R CA 1.117 56.797 56.100 -0.700 0.000 0.980 99 R CB 0.078 29.636 30.300 -1.237 0.000 0.879 99 R HN 0.345 nan 8.270 nan 0.000 0.439 100 Y N -1.369 118.853 120.300 -0.131 0.000 2.430 100 Y HA 0.293 4.843 4.550 -0.000 0.000 0.254 100 Y C 1.587 177.405 175.900 -0.138 0.000 1.088 100 Y CA -0.317 57.696 58.100 -0.146 0.000 1.267 100 Y CB 0.422 38.806 38.460 -0.127 0.000 1.204 100 Y HN -0.088 nan 8.280 nan 0.000 0.515 101 I N -0.996 119.537 120.570 -0.062 0.000 3.300 101 I HA -0.009 4.161 4.170 -0.000 0.000 0.279 101 I C 0.561 176.597 176.117 -0.135 0.000 1.172 101 I CA -0.094 61.096 61.300 -0.184 0.000 1.431 101 I CB -0.013 37.730 38.000 -0.429 0.000 1.240 101 I HN -0.030 nan 8.210 nan 0.000 0.453 102 N N 1.894 120.557 118.700 -0.061 0.000 2.219 102 N HA -0.067 4.673 4.740 -0.000 0.000 0.263 102 N C 0.957 176.494 175.510 0.045 0.000 1.269 102 N CA 1.549 54.610 53.050 0.017 0.000 0.831 102 N CB 0.552 39.062 38.487 0.038 0.000 1.059 102 N HN 0.499 nan 8.380 nan 0.000 0.475 103 G N 1.251 110.082 108.800 0.051 0.000 2.179 103 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 103 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 103 G C 0.363 175.286 174.900 0.039 0.000 0.977 103 G CA 0.972 46.110 45.100 0.064 0.000 0.641 103 G HN 1.014 nan 8.290 nan 0.000 0.533 104 T N -2.503 112.057 114.554 0.010 0.000 2.884 104 T HA 0.698 5.048 4.350 -0.000 0.000 0.277 104 T C 0.111 174.811 174.700 -0.000 0.000 0.976 104 T CA -0.308 61.789 62.100 -0.004 0.000 0.956 104 T CB 2.261 71.110 68.868 -0.031 0.000 1.113 104 T HN 0.477 nan 8.240 nan 0.000 0.554 105 R N 0.466 120.965 120.500 -0.001 0.000 2.393 105 R HA 0.605 4.945 4.340 -0.000 0.000 0.315 105 R C -1.792 174.514 176.300 0.010 0.000 0.952 105 R CA -0.867 55.239 56.100 0.011 0.000 0.842 105 R CB 0.935 31.242 30.300 0.012 0.000 1.163 105 R HN 0.604 nan 8.270 nan 0.000 0.450 106 L N 4.654 125.892 121.223 0.024 0.000 2.381 106 L HA 0.386 4.726 4.340 -0.000 0.000 0.274 106 L C -0.858 176.040 176.870 0.047 0.000 0.988 106 L CA 0.117 54.977 54.840 0.033 0.000 0.824 106 L CB 1.693 43.780 42.059 0.046 0.000 1.263 106 L HN 0.763 nan 8.230 nan 0.000 0.410 107 D N 3.542 123.969 120.400 0.045 0.000 2.751 107 D HA -0.219 4.420 4.640 -0.000 0.000 0.233 107 D C 0.103 176.431 176.300 0.046 0.000 1.149 107 D CA 1.431 55.462 54.000 0.053 0.000 0.682 107 D CB -0.576 40.273 40.800 0.082 0.000 1.068 107 D HN 0.893 nan 8.370 nan 0.000 0.429 108 D N -2.079 118.340 120.400 0.032 0.000 3.028 108 D HA -0.227 4.413 4.640 -0.000 0.000 0.207 108 D C 0.276 176.592 176.300 0.026 0.000 1.100 108 D CA 1.109 55.124 54.000 0.025 0.000 0.995 108 D CB -0.735 40.078 40.800 0.021 0.000 1.108 108 D HN 0.526 nan 8.370 nan 0.000 0.421 109 R N 0.248 120.768 120.500 0.034 0.000 2.393 109 R HA 0.570 4.910 4.340 -0.000 0.000 0.310 109 R C 0.384 176.706 176.300 0.036 0.000 0.968 109 R CA -0.851 55.269 56.100 0.034 0.000 0.867 109 R CB 1.468 31.793 30.300 0.042 0.000 1.124 109 R HN 0.089 nan 8.270 nan 0.000 0.450 110 I N 4.646 125.235 120.570 0.032 0.000 2.505 110 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 110 I C 0.664 176.808 176.117 0.045 0.000 1.104 110 I CA 0.151 61.471 61.300 0.034 0.000 1.387 110 I CB 0.305 38.323 38.000 0.031 0.000 1.404 110 I HN 0.373 nan 8.210 nan 0.000 0.528 111 I N 7.556 128.155 120.570 0.049 0.000 2.556 111 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 111 I C 0.376 176.535 176.117 0.071 0.000 1.114 111 I CA 0.005 61.348 61.300 0.071 0.000 1.418 111 I CB 0.171 38.216 38.000 0.074 0.000 1.394 111 I HN 0.435 nan 8.210 nan 0.000 0.552 112 R N 4.618 125.166 120.500 0.079 0.000 2.422 112 R HA 0.352 4.692 4.340 -0.000 0.000 0.307 112 R C -0.496 175.853 176.300 0.081 0.000 1.004 112 R CA -0.580 55.563 56.100 0.071 0.000 0.882 112 R CB 1.524 31.865 30.300 0.068 0.000 1.164 112 R HN 0.725 nan 8.270 nan 0.000 0.489 113 T N -1.381 113.210 114.554 0.061 0.000 2.945 113 T HA 0.646 4.996 4.350 -0.000 0.000 0.286 113 T C -0.289 174.403 174.700 -0.014 0.000 1.025 113 T CA -0.656 61.468 62.100 0.039 0.000 1.039 113 T CB 2.289 71.182 68.868 0.042 0.000 1.068 113 T HN 0.276 nan 8.240 nan 0.000 0.497 114 D N -0.131 120.260 120.400 -0.015 0.000 2.602 114 D HA 0.209 4.849 4.640 -0.000 0.000 0.236 114 D C -0.952 175.310 176.300 -0.063 0.000 1.209 114 D CA -0.482 53.484 54.000 -0.057 0.000 0.831 114 D CB 1.555 42.377 40.800 0.036 0.000 1.478 114 D HN 0.655 nan 8.370 nan 0.000 0.438 115 W N 1.019 122.374 121.300 0.093 0.000 2.193 115 W HA 0.181 4.841 4.660 -0.000 0.000 0.338 115 W C 0.634 177.221 176.519 0.112 0.000 1.310 115 W CA 0.242 57.646 57.345 0.098 0.000 1.243 115 W CB 0.354 29.853 29.460 0.064 0.000 1.165 115 W HN 0.226 nan 8.180 nan 0.000 0.566 116 D N 0.942 121.593 120.400 0.418 0.000 2.481 116 D HA 0.457 5.097 4.640 -0.000 0.000 0.244 116 D C 0.738 177.202 176.300 0.274 0.000 1.057 116 D CA -0.380 53.819 54.000 0.332 0.000 0.848 116 D CB 1.788 42.850 40.800 0.437 0.000 1.388 116 D HN 0.321 nan 8.370 nan 0.000 0.475 117 A N 2.617 125.548 122.820 0.186 0.000 2.125 117 A HA 0.421 4.741 4.320 -0.000 0.000 0.219 117 A C 1.142 178.788 177.584 0.104 0.000 1.156 117 A CA 1.193 53.299 52.037 0.116 0.000 0.671 117 A CB -0.754 18.284 19.000 0.063 0.000 0.794 117 A HN 0.905 nan 8.150 nan 0.000 0.459 118 G N -2.681 106.198 108.800 0.132 0.000 2.316 118 G HA2 0.287 4.247 3.960 -0.000 0.000 0.468 118 G HA3 0.287 4.247 3.960 -0.000 0.000 0.468 118 G C -0.615 174.292 174.900 0.012 0.000 1.523 118 G CA -0.464 44.692 45.100 0.093 0.000 0.972 118 G HN 0.764 nan 8.290 nan 0.000 0.667 119 F N 1.776 121.588 119.950 -0.229 0.000 2.506 119 F HA 0.680 5.207 4.527 -0.000 0.000 0.351 119 F C 0.286 175.919 175.800 -0.279 0.000 1.136 119 F CA 0.148 57.851 58.000 -0.495 0.000 1.298 119 F CB 0.802 39.429 39.000 -0.622 0.000 1.145 119 F HN 0.368 nan 8.300 nan 0.000 0.593 120 K N 3.457 123.064 120.400 -1.321 0.000 2.469 120 K HA 0.192 4.512 4.320 -0.000 0.000 0.254 120 K C -1.364 174.461 176.600 -1.292 0.000 0.939 120 K CA -1.088 54.647 56.287 -0.920 0.000 0.812 120 K CB 1.694 33.920 32.500 -0.457 0.000 1.301 120 K HN 0.593 nan 8.250 nan 0.000 0.433 121 E N 0.205 120.053 120.200 -0.586 0.000 2.415 121 E HA 0.275 4.625 4.350 -0.000 0.000 0.260 121 E C 0.835 177.313 176.600 -0.203 0.000 1.016 121 E CA 1.541 57.773 56.400 -0.281 0.000 0.924 121 E CB -0.056 29.622 29.700 -0.037 0.000 0.961 121 E HN 0.751 nan 8.360 nan 0.000 0.459 122 G N 5.374 114.113 108.800 -0.101 0.000 2.278 122 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.210 122 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.210 122 G C 1.088 176.009 174.900 0.035 0.000 1.000 122 G CA 0.163 45.295 45.100 0.054 0.000 0.635 122 G HN 0.514 nan 8.290 nan 0.000 0.495 123 R N 0.375 120.786 120.500 -0.149 0.000 2.323 123 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 123 R C 1.796 178.378 176.300 0.469 0.000 0.988 123 R CA 1.379 57.515 56.100 0.059 0.000 1.041 123 R CB 0.062 30.269 30.300 -0.155 0.000 0.926 123 R HN 0.606 nan 8.270 nan 0.000 0.476 124 Q N -0.977 119.020 119.800 0.329 0.000 2.360 124 Q HA 0.075 4.415 4.340 -0.000 0.000 0.202 124 Q C -0.450 175.586 176.000 0.060 0.000 0.915 124 Q CA 0.519 56.502 55.803 0.299 0.000 0.943 124 Q CB 0.007 28.752 28.738 0.012 0.000 1.064 124 Q HN 0.281 nan 8.270 nan 0.000 0.511 125 Y N -0.203 120.328 120.300 0.385 0.000 2.342 125 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 125 Y C 0.872 176.982 175.900 0.350 0.000 1.067 125 Y CA -1.003 57.266 58.100 0.281 0.000 1.128 125 Y CB 1.788 40.339 38.460 0.153 0.000 1.200 125 Y HN 0.053 nan 8.280 nan 0.000 0.464 126 G N 0.000 109.094 108.800 0.490 0.000 5.446 126 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 126 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 126 G CA 0.000 45.308 45.100 0.347 0.000 0.502 126 G HN 0.000 nan 8.290 nan 0.000 0.925