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 2cxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEKITKVYEL GNEPERKLWV DRYLTFXEER GSPVSSLPAV GKKPLDLFRL DATA SEQUENCE YVCVKEIGGL AQVNKNKKWR ELATNLNVGT SSSAASSLKK QYIQYLFAFE DATA SEQUENCE CKIERGEEPP PEVF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 E N 1.191 121.400 120.200 0.014 0.000 2.266 2 E HA 0.322 4.672 4.350 0.000 0.000 0.277 2 E C 0.097 176.710 176.600 0.022 0.000 1.018 2 E CA -0.374 56.036 56.400 0.017 0.000 0.840 2 E CB 1.775 31.484 29.700 0.014 0.000 1.082 2 E HN 0.309 nan 8.360 nan 0.000 0.395 3 K N 1.544 121.961 120.400 0.029 0.000 2.382 3 K HA 0.038 4.358 4.320 0.000 0.000 0.275 3 K C 1.226 177.853 176.600 0.045 0.000 1.009 3 K CA -0.331 55.979 56.287 0.038 0.000 0.970 3 K CB 0.674 33.200 32.500 0.043 0.000 0.934 3 K HN 0.334 nan 8.250 nan 0.000 0.479 4 I N 2.974 123.573 120.570 0.050 0.000 2.423 4 I HA -0.266 3.904 4.170 0.000 0.000 0.254 4 I C 2.047 178.208 176.117 0.072 0.000 1.151 4 I CA 1.813 63.145 61.300 0.052 0.000 1.421 4 I CB -0.496 37.539 38.000 0.058 0.000 1.079 4 I HN 0.877 nan 8.210 nan 0.000 0.431 5 T N -2.356 112.268 114.554 0.117 0.000 2.897 5 T HA -0.170 4.180 4.350 0.000 0.000 0.271 5 T C 1.900 176.715 174.700 0.191 0.000 1.084 5 T CA 0.815 63.047 62.100 0.219 0.000 1.123 5 T CB -0.452 68.522 68.868 0.177 0.000 0.865 5 T HN 0.196 nan 8.240 nan 0.000 0.496 6 K N 0.845 121.306 120.400 0.102 0.000 2.280 6 K HA 0.083 4.403 4.320 0.000 0.000 0.202 6 K C 2.225 178.863 176.600 0.064 0.000 1.047 6 K CA 0.602 56.936 56.287 0.078 0.000 0.942 6 K CB -1.016 31.512 32.500 0.047 0.000 0.739 6 K HN 0.391 nan 8.250 nan 0.000 0.457 7 V N 0.436 120.364 119.914 0.024 0.000 2.759 7 V HA -0.218 3.902 4.120 0.000 0.000 0.256 7 V C 1.486 177.547 176.094 -0.056 0.000 1.080 7 V CA 1.355 63.638 62.300 -0.028 0.000 1.101 7 V CB -0.393 31.396 31.823 -0.056 0.000 0.698 7 V HN 0.238 nan 8.190 nan 0.000 0.477 8 Y N 0.477 120.799 120.300 0.036 0.000 2.439 8 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 8 Y C 2.418 178.313 175.900 -0.008 0.000 1.130 8 Y CA 1.532 59.636 58.100 0.006 0.000 1.254 8 Y CB 0.154 38.620 38.460 0.009 0.000 1.000 8 Y HN 0.383 nan 8.280 nan 0.000 0.554 9 E N -0.353 119.938 120.200 0.153 0.000 2.452 9 E HA 0.025 4.375 4.350 0.000 0.000 0.197 9 E C 1.626 178.258 176.600 0.054 0.000 1.022 9 E CA 0.051 56.505 56.400 0.089 0.000 0.890 9 E CB 0.058 29.805 29.700 0.078 0.000 0.918 9 E HN 0.458 nan 8.360 nan 0.000 0.496 10 L N 0.483 121.734 121.223 0.046 0.000 2.362 10 L HA 0.015 4.355 4.340 0.000 0.000 0.219 10 L C 1.075 177.967 176.870 0.037 0.000 1.134 10 L CA 0.536 55.399 54.840 0.037 0.000 0.807 10 L CB -0.098 41.982 42.059 0.036 0.000 0.927 10 L HN 0.085 nan 8.230 nan 0.000 0.447 11 G N -0.748 108.071 108.800 0.031 0.000 2.576 11 G HA2 0.264 4.224 3.960 0.000 0.000 0.290 11 G HA3 0.264 4.224 3.960 0.000 0.000 0.290 11 G C -1.068 173.835 174.900 0.005 0.000 1.442 11 G CA -0.394 44.722 45.100 0.027 0.000 0.792 11 G HN 0.046 nan 8.290 nan 0.000 0.491 12 N N -0.498 118.206 118.700 0.006 0.000 2.433 12 N HA 0.180 4.920 4.740 0.000 0.000 0.270 12 N C -0.356 175.149 175.510 -0.009 0.000 1.354 12 N CA -0.484 52.564 53.050 -0.004 0.000 0.889 12 N CB 0.600 39.092 38.487 0.009 0.000 1.285 12 N HN 0.481 nan 8.380 nan 0.000 0.503 13 E N 1.137 121.329 120.200 -0.014 0.000 2.502 13 E HA 0.049 4.399 4.350 0.000 0.000 0.261 13 E C -1.417 175.173 176.600 -0.016 0.000 0.974 13 E CA -0.973 55.438 56.400 0.018 0.000 0.936 13 E CB 0.581 30.341 29.700 0.101 0.000 0.926 13 E HN 0.160 nan 8.360 nan 0.000 0.459 14 P HA -0.248 nan 4.420 nan 0.000 0.217 14 P C 0.757 178.070 177.300 0.023 0.000 1.151 14 P CA 1.311 64.425 63.100 0.024 0.000 0.849 14 P CB 0.190 31.915 31.700 0.041 0.000 0.787 15 E N -0.463 119.765 120.200 0.047 0.000 2.481 15 E HA -0.104 4.246 4.350 0.000 0.000 0.195 15 E C 1.961 178.524 176.600 -0.061 0.000 1.047 15 E CA 0.375 56.828 56.400 0.088 0.000 0.867 15 E CB -0.688 29.150 29.700 0.229 0.000 0.858 15 E HN 0.279 nan 8.360 nan 0.000 0.513 16 R N 1.555 121.811 120.500 -0.407 0.000 2.073 16 R HA -0.113 4.227 4.340 0.000 0.000 0.234 16 R C 2.348 178.504 176.300 -0.241 0.000 1.134 16 R CA 1.383 56.948 56.100 -0.891 0.000 0.952 16 R CB -0.048 29.714 30.300 -0.898 0.000 0.850 16 R HN -0.070 nan 8.270 nan 0.000 0.433 17 K N 0.788 121.168 120.400 -0.034 0.000 2.032 17 K HA -0.190 4.130 4.320 0.000 0.000 0.209 17 K C 2.110 178.823 176.600 0.190 0.000 1.048 17 K CA 1.461 57.847 56.287 0.165 0.000 0.927 17 K CB -0.429 32.145 32.500 0.124 0.000 0.712 17 K HN 0.218 nan 8.250 nan 0.000 0.441 18 L N 0.126 121.433 121.223 0.140 0.000 2.046 18 L HA -0.144 4.196 4.340 0.000 0.000 0.208 18 L C 2.214 179.199 176.870 0.191 0.000 1.077 18 L CA 1.849 56.779 54.840 0.149 0.000 0.747 18 L CB -0.802 41.337 42.059 0.133 0.000 0.896 18 L HN 0.363 nan 8.230 nan 0.000 0.432 19 W N -0.605 120.738 121.300 0.070 0.000 2.335 19 W HA -0.211 4.449 4.660 0.000 0.000 0.311 19 W C 2.266 178.839 176.519 0.090 0.000 1.213 19 W CA 2.505 59.936 57.345 0.143 0.000 1.274 19 W CB -0.263 29.357 29.460 0.267 0.000 1.148 19 W HN -0.015 nan 8.180 nan 0.000 0.498 20 V N 0.934 121.023 119.914 0.293 0.000 2.358 20 V HA -0.309 3.811 4.120 0.000 0.000 0.246 20 V C 1.980 178.043 176.094 -0.051 0.000 1.047 20 V CA 2.340 64.664 62.300 0.040 0.000 1.035 20 V CB -1.043 30.606 31.823 -0.291 0.000 0.658 20 V HN 0.059 nan 8.190 nan 0.000 0.452 21 D N 0.084 120.547 120.400 0.105 0.000 2.104 21 D HA -0.159 4.481 4.640 0.000 0.000 0.194 21 D C 2.429 178.718 176.300 -0.018 0.000 0.994 21 D CA 1.374 55.438 54.000 0.107 0.000 0.830 21 D CB -0.262 40.615 40.800 0.129 0.000 0.959 21 D HN 0.395 nan 8.370 nan 0.000 0.452 22 R N -0.734 119.738 120.500 -0.048 0.000 2.081 22 R HA -0.146 4.194 4.340 0.000 0.000 0.235 22 R C 2.340 178.507 176.300 -0.221 0.000 1.131 22 R CA 0.950 57.025 56.100 -0.042 0.000 0.960 22 R CB -0.488 29.848 30.300 0.061 0.000 0.856 22 R HN 0.281 nan 8.270 nan 0.000 0.436 23 Y N 1.685 121.499 120.300 -0.810 0.000 2.114 23 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 23 Y C 1.899 177.440 175.900 -0.599 0.000 1.143 23 Y CA 1.438 58.708 58.100 -1.384 0.000 1.135 23 Y CB -0.314 36.993 38.460 -1.921 0.000 0.980 23 Y HN -0.077 nan 8.280 nan 0.000 0.499 24 L N -0.914 119.992 121.223 -0.528 0.000 2.141 24 L HA -0.205 4.135 4.340 0.000 0.000 0.209 24 L C 2.275 178.963 176.870 -0.302 0.000 1.094 24 L CA 1.713 56.299 54.840 -0.424 0.000 0.763 24 L CB -0.877 41.092 42.059 -0.151 0.000 0.908 24 L HN 0.216 nan 8.230 nan 0.000 0.437 25 T N -0.312 114.127 114.554 -0.192 0.000 2.777 25 T HA -0.123 4.227 4.350 0.000 0.000 0.266 25 T C 0.728 175.361 174.700 -0.112 0.000 1.040 25 T CA 0.457 62.491 62.100 -0.110 0.000 1.141 25 T CB -0.286 68.558 68.868 -0.040 0.000 0.868 25 T HN 0.116 nan 8.240 nan 0.000 0.444 29 E N 1.295 121.365 120.200 -0.216 0.000 2.274 29 E HA -0.095 4.255 4.350 0.000 0.000 0.194 29 E C 1.879 178.347 176.600 -0.220 0.000 0.996 29 E CA 1.152 57.443 56.400 -0.181 0.000 0.840 29 E CB 0.026 29.644 29.700 -0.136 0.000 0.772 29 E HN 0.282 nan 8.360 nan 0.000 0.491 30 R N -0.024 120.270 120.500 -0.342 0.000 2.310 30 R HA 0.115 4.455 4.340 0.000 0.000 0.202 30 R C 1.120 177.286 176.300 -0.223 0.000 0.933 30 R CA 0.821 56.728 56.100 -0.321 0.000 1.054 30 R CB 0.216 30.204 30.300 -0.521 0.000 0.985 30 R HN 0.108 nan 8.270 nan 0.000 0.489 31 G N 0.938 109.619 108.800 -0.199 0.000 2.141 31 G HA2 -0.286 3.675 3.960 0.000 0.000 0.231 31 G HA3 -0.286 3.675 3.960 0.000 0.000 0.231 31 G C 0.190 175.008 174.900 -0.136 0.000 0.984 31 G CA 0.226 45.242 45.100 -0.140 0.000 0.660 31 G HN 0.507 nan 8.290 nan 0.000 0.525 32 S N 0.543 116.135 115.700 -0.179 0.000 2.256 32 S HA 0.593 5.063 4.470 0.000 0.000 0.210 32 S C -1.610 172.900 174.600 -0.150 0.000 1.329 32 S CA -0.689 57.419 58.200 -0.152 0.000 1.267 32 S CB 1.623 64.724 63.200 -0.165 0.000 1.086 32 S HN 0.461 nan 8.310 nan 0.000 0.468 33 P HA 0.190 nan 4.420 nan 0.000 0.268 33 P C -0.580 176.695 177.300 -0.041 0.000 1.205 33 P CA -0.167 62.868 63.100 -0.107 0.000 0.771 33 P CB 0.964 32.614 31.700 -0.082 0.000 0.858 34 V N 2.740 122.639 119.914 -0.025 0.000 2.370 34 V HA 0.139 4.259 4.120 0.000 0.000 0.283 34 V C 1.120 177.246 176.094 0.053 0.000 1.023 34 V CA 0.131 62.479 62.300 0.081 0.000 0.857 34 V CB 1.008 32.925 31.823 0.157 0.000 0.985 34 V HN 0.615 nan 8.190 nan 0.000 0.443 35 S N 2.009 117.747 115.700 0.064 0.000 2.506 35 S HA 0.183 4.653 4.470 0.000 0.000 0.219 35 S C 0.675 175.305 174.600 0.049 0.000 1.031 35 S CA -0.115 58.113 58.200 0.046 0.000 0.911 35 S CB 0.528 63.749 63.200 0.034 0.000 0.812 35 S HN 0.647 nan 8.310 nan 0.000 0.497 36 S N 0.932 116.666 115.700 0.057 0.000 2.568 36 S HA 0.538 5.008 4.470 0.000 0.000 0.293 36 S C -0.728 173.880 174.600 0.013 0.000 1.089 36 S CA -0.681 57.542 58.200 0.038 0.000 0.945 36 S CB 1.493 64.717 63.200 0.039 0.000 1.077 36 S HN 0.223 nan 8.310 nan 0.000 0.485 37 L N 3.018 124.235 121.223 -0.009 0.000 2.410 37 L HA 0.264 4.604 4.340 0.000 0.000 0.273 37 L C -2.151 174.654 176.870 -0.108 0.000 1.152 37 L CA -1.592 53.214 54.840 -0.057 0.000 0.855 37 L CB 0.552 42.592 42.059 -0.031 0.000 1.129 37 L HN 0.366 nan 8.230 nan 0.000 0.463 38 P HA 0.247 nan 4.420 nan 0.000 0.272 38 P C -1.107 176.111 177.300 -0.136 0.000 1.240 38 P CA -0.258 62.656 63.100 -0.310 0.000 0.791 38 P CB 0.930 32.126 31.700 -0.841 0.000 0.978 39 A N 0.800 123.585 122.820 -0.058 0.000 2.566 39 A HA 0.665 4.985 4.320 0.000 0.000 0.292 39 A C -1.514 176.074 177.584 0.006 0.000 1.112 39 A CA -0.563 51.462 52.037 -0.020 0.000 0.707 39 A CB 1.322 20.319 19.000 -0.005 0.000 1.302 39 A HN 0.290 nan 8.150 nan 0.000 0.409 40 V N 1.916 121.835 119.914 0.009 0.000 2.376 40 V HA 0.619 4.739 4.120 0.000 0.000 0.287 40 V C 1.005 177.107 176.094 0.014 0.000 1.015 40 V CA 0.872 63.182 62.300 0.016 0.000 0.834 40 V CB 0.379 32.214 31.823 0.019 0.000 1.001 40 V HN 2.370 nan 8.190 nan 0.000 0.428 41 G N 5.823 114.631 108.800 0.014 0.000 2.561 41 G HA2 -0.288 3.672 3.960 0.000 0.000 0.289 41 G HA3 -0.288 3.672 3.960 0.000 0.000 0.289 41 G C 0.537 175.443 174.900 0.011 0.000 1.169 41 G CA 0.650 45.757 45.100 0.012 0.000 0.980 41 G HN 0.644 nan 8.290 nan 0.000 0.550 42 K N 0.807 121.213 120.400 0.010 0.000 2.437 42 K HA 0.226 4.546 4.320 0.000 0.000 0.205 42 K C 0.553 177.158 176.600 0.008 0.000 1.026 42 K CA -0.009 56.284 56.287 0.009 0.000 1.153 42 K CB 0.623 33.129 32.500 0.009 0.000 0.863 42 K HN 0.368 nan 8.250 nan 0.000 0.502 43 K N 2.480 122.885 120.400 0.008 0.000 2.293 43 K HA 0.252 4.572 4.320 0.000 0.000 0.267 43 K C -2.838 173.763 176.600 0.001 0.000 1.010 43 K CA -2.193 54.098 56.287 0.007 0.000 0.875 43 K CB 1.155 33.661 32.500 0.010 0.000 1.106 43 K HN -0.234 nan 8.250 nan 0.000 0.450 44 P HA 0.050 nan 4.420 nan 0.000 0.271 44 P C -0.885 176.407 177.300 -0.014 0.000 1.220 44 P CA -0.069 63.024 63.100 -0.011 0.000 0.768 44 P CB 0.574 32.272 31.700 -0.004 0.000 0.848 45 L N 3.322 124.525 121.223 -0.034 0.000 2.265 45 L HA 0.213 4.553 4.340 0.000 0.000 0.288 45 L C 0.828 177.682 176.870 -0.027 0.000 1.058 45 L CA -0.478 54.346 54.840 -0.027 0.000 0.809 45 L CB 0.498 42.532 42.059 -0.042 0.000 1.179 45 L HN 0.310 nan 8.230 nan 0.000 0.429 46 D N 4.293 124.689 120.400 -0.007 0.000 2.416 46 D HA 0.062 4.702 4.640 0.000 0.000 0.240 46 D C 1.106 177.394 176.300 -0.020 0.000 1.250 46 D CA 0.059 54.059 54.000 -0.001 0.000 0.967 46 D CB 0.771 41.580 40.800 0.014 0.000 1.059 46 D HN 0.435 nan 8.370 nan 0.000 0.512 47 L N 3.152 124.358 121.223 -0.028 0.000 2.127 47 L HA -0.171 4.169 4.340 0.000 0.000 0.211 47 L C 2.058 178.795 176.870 -0.221 0.000 1.089 47 L CA 0.764 55.572 54.840 -0.053 0.000 0.757 47 L CB -0.444 41.591 42.059 -0.039 0.000 0.899 47 L HN 0.385 nan 8.230 nan 0.000 0.434 48 F N 0.619 120.280 119.950 -0.482 0.000 2.113 48 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 48 F C 2.740 178.241 175.800 -0.497 0.000 1.103 48 F CA 1.386 58.833 58.000 -0.922 0.000 1.248 48 F CB -0.207 38.425 39.000 -0.612 0.000 0.999 48 F HN -0.144 nan 8.300 nan 0.000 0.475 49 R N 0.449 120.754 120.500 -0.326 0.000 2.081 49 R HA -0.143 4.197 4.340 0.000 0.000 0.235 49 R C 2.239 178.388 176.300 -0.252 0.000 1.131 49 R CA 1.412 57.326 56.100 -0.310 0.000 0.960 49 R CB -1.485 28.758 30.300 -0.095 0.000 0.856 49 R HN 0.409 nan 8.270 nan 0.000 0.436 50 L N 0.004 121.151 121.223 -0.127 0.000 2.046 50 L HA -0.191 4.149 4.340 0.000 0.000 0.208 50 L C 2.163 179.051 176.870 0.031 0.000 1.077 50 L CA 1.726 56.569 54.840 0.005 0.000 0.747 50 L CB -0.893 41.244 42.059 0.131 0.000 0.896 50 L HN 0.140 nan 8.230 nan 0.000 0.432 51 Y N -0.850 119.364 120.300 -0.142 0.000 2.181 51 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 51 Y C 2.342 178.124 175.900 -0.197 0.000 1.146 51 Y CA 2.198 60.273 58.100 -0.041 0.000 1.164 51 Y CB -0.293 38.065 38.460 -0.170 0.000 0.982 51 Y HN 0.033 nan 8.280 nan 0.000 0.515 52 V N -1.154 118.557 119.914 -0.340 0.000 2.343 52 V HA -0.371 3.750 4.120 0.000 0.000 0.247 52 V C 2.495 178.424 176.094 -0.275 0.000 1.051 52 V CA 1.871 63.949 62.300 -0.370 0.000 1.036 52 V CB -0.977 30.485 31.823 -0.601 0.000 0.654 52 V HN 0.617 nan 8.190 nan 0.000 0.451 53 C N -0.805 118.347 119.300 -0.247 0.000 2.440 53 C HA -0.075 4.385 4.460 0.000 0.000 0.278 53 C C 2.746 177.586 174.990 -0.251 0.000 1.295 53 C CA 0.628 59.521 59.018 -0.207 0.000 1.738 53 C CB -0.770 26.872 27.740 -0.163 0.000 1.987 53 C HN 0.433 nan 8.230 nan 0.000 0.492 54 V N 1.108 120.849 119.914 -0.289 0.000 2.427 54 V HA -0.197 3.923 4.120 0.000 0.000 0.248 54 V C 2.552 178.434 176.094 -0.354 0.000 1.051 54 V CA 1.883 63.943 62.300 -0.401 0.000 1.048 54 V CB -0.627 30.878 31.823 -0.531 0.000 0.666 54 V HN 0.573 nan 8.190 nan 0.000 0.456 55 K N 0.133 120.323 120.400 -0.350 0.000 2.097 55 K HA -0.214 4.106 4.320 0.000 0.000 0.206 55 K C 2.076 178.563 176.600 -0.188 0.000 1.049 55 K CA 1.660 57.780 56.287 -0.278 0.000 0.933 55 K CB -0.077 32.265 32.500 -0.263 0.000 0.717 55 K HN 0.557 nan 8.250 nan 0.000 0.442 56 E N 0.407 120.496 120.200 -0.186 0.000 2.118 56 E HA -0.187 4.163 4.350 0.000 0.000 0.195 56 E C 1.949 178.460 176.600 -0.149 0.000 0.992 56 E CA 1.378 57.692 56.400 -0.145 0.000 0.804 56 E CB -0.064 29.552 29.700 -0.140 0.000 0.741 56 E HN 0.386 nan 8.360 nan 0.000 0.458 57 I N -0.775 119.677 120.570 -0.196 0.000 2.546 57 I HA -0.056 4.114 4.170 0.000 0.000 0.255 57 I C 1.512 177.524 176.117 -0.175 0.000 1.163 57 I CA 0.912 62.090 61.300 -0.203 0.000 1.457 57 I CB 0.174 38.002 38.000 -0.286 0.000 1.092 57 I HN 0.292 nan 8.210 nan 0.000 0.434 58 G N 0.516 109.213 108.800 -0.171 0.000 2.173 58 G HA2 0.124 4.084 3.960 0.000 0.000 0.142 58 G HA3 0.124 4.084 3.960 0.000 0.000 0.142 58 G C 0.474 175.308 174.900 -0.110 0.000 1.019 58 G CA -0.400 44.627 45.100 -0.122 0.000 0.699 58 G HN 0.871 nan 8.290 nan 0.000 0.495 59 G N -1.434 107.268 108.800 -0.164 0.000 2.661 59 G HA2 0.184 4.144 3.960 0.000 0.000 0.685 59 G HA3 0.184 4.144 3.960 0.000 0.000 0.685 59 G C 0.632 175.450 174.900 -0.137 0.000 1.298 59 G CA 0.098 45.137 45.100 -0.100 0.000 0.855 59 G HN 1.598 nan 8.290 nan 0.000 0.560 60 L N 0.731 121.947 121.223 -0.012 0.000 1.997 60 L HA 0.035 4.375 4.340 0.000 0.000 0.216 60 L C 3.189 180.029 176.870 -0.051 0.000 1.074 60 L CA 3.819 58.634 54.840 -0.041 0.000 0.763 60 L CB -1.082 40.967 42.059 -0.016 0.000 0.890 60 L HN 1.854 nan 8.230 nan 0.000 0.434 61 A N -1.456 121.362 122.820 -0.003 0.000 1.908 61 A HA -0.235 4.085 4.320 0.000 0.000 0.218 61 A C 2.183 179.738 177.584 -0.048 0.000 1.181 61 A CA 1.768 53.800 52.037 -0.008 0.000 0.627 61 A CB -0.582 18.441 19.000 0.039 0.000 0.818 61 A HN 0.662 nan 8.150 nan 0.000 0.445 62 Q N -0.425 119.325 119.800 -0.083 0.000 2.123 62 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 62 Q C 2.338 178.218 176.000 -0.201 0.000 0.966 62 Q CA 1.501 57.231 55.803 -0.121 0.000 0.845 62 Q CB -0.617 28.046 28.738 -0.124 0.000 0.907 62 Q HN 0.504 nan 8.270 nan 0.000 0.439 63 V N 2.052 121.777 119.914 -0.316 0.000 2.407 63 V HA -0.231 3.889 4.120 0.000 0.000 0.248 63 V C 1.895 177.754 176.094 -0.390 0.000 1.055 63 V CA 1.595 63.567 62.300 -0.547 0.000 1.049 63 V CB -0.556 30.615 31.823 -1.087 0.000 0.662 63 V HN 0.305 nan 8.190 nan 0.000 0.455 64 N N 0.419 119.036 118.700 -0.140 0.000 2.106 64 N HA -0.168 4.572 4.740 0.000 0.000 0.188 64 N C 1.869 177.370 175.510 -0.015 0.000 1.029 64 N CA 1.546 54.619 53.050 0.039 0.000 0.848 64 N CB -0.370 38.169 38.487 0.087 0.000 1.007 64 N HN 0.504 nan 8.380 nan 0.000 0.423 65 K N 0.751 121.123 120.400 -0.046 0.000 2.057 65 K HA -0.025 4.295 4.320 0.000 0.000 0.207 65 K C 0.859 177.425 176.600 -0.056 0.000 1.049 65 K CA 1.115 57.378 56.287 -0.040 0.000 0.931 65 K CB 0.033 32.508 32.500 -0.042 0.000 0.714 65 K HN 0.109 nan 8.250 nan 0.000 0.440 66 N N 1.384 120.027 118.700 -0.095 0.000 2.461 66 N HA -0.027 4.713 4.740 0.000 0.000 0.188 66 N C -0.655 174.794 175.510 -0.102 0.000 1.134 66 N CA 0.432 53.422 53.050 -0.101 0.000 0.878 66 N CB 0.275 38.684 38.487 -0.130 0.000 0.972 66 N HN 0.193 nan 8.380 nan 0.000 0.456 67 K N 0.427 120.772 120.400 -0.092 0.000 3.257 67 K HA -0.195 4.125 4.320 0.000 0.000 0.270 67 K C 0.007 176.548 176.600 -0.099 0.000 0.984 67 K CA 0.484 56.742 56.287 -0.049 0.000 0.739 67 K CB -1.288 31.206 32.500 -0.010 0.000 1.351 67 K HN 0.285 nan 8.250 nan 0.000 0.463 68 K N -0.750 119.502 120.400 -0.246 0.000 2.372 68 K HA 0.047 4.367 4.320 0.000 0.000 0.200 68 K C 1.105 177.526 176.600 -0.299 0.000 1.022 68 K CA -0.049 56.071 56.287 -0.279 0.000 1.125 68 K CB 0.109 32.400 32.500 -0.348 0.000 0.855 68 K HN 0.328 nan 8.250 nan 0.000 0.524 69 W N 1.167 122.425 121.300 -0.071 0.000 2.363 69 W HA -0.078 4.582 4.660 0.000 0.000 0.296 69 W C 2.277 178.769 176.519 -0.045 0.000 1.212 69 W CA 0.624 57.930 57.345 -0.064 0.000 1.260 69 W CB 0.059 29.486 29.460 -0.054 0.000 1.131 69 W HN 0.090 nan 8.180 nan 0.000 0.530 70 R N 0.839 121.434 120.500 0.160 0.000 2.092 70 R HA -0.160 4.180 4.340 0.000 0.000 0.231 70 R C 2.108 178.433 176.300 0.042 0.000 1.119 70 R CA 1.777 57.932 56.100 0.092 0.000 0.970 70 R CB -0.329 30.006 30.300 0.059 0.000 0.864 70 R HN 0.217 nan 8.270 nan 0.000 0.440 71 E N 0.343 120.542 120.200 -0.002 0.000 2.051 71 E HA -0.202 4.148 4.350 0.000 0.000 0.192 71 E C 1.912 178.494 176.600 -0.030 0.000 0.991 71 E CA 1.160 57.541 56.400 -0.032 0.000 0.799 71 E CB -0.049 29.608 29.700 -0.071 0.000 0.748 71 E HN 0.351 nan 8.360 nan 0.000 0.449 72 L N 0.475 121.674 121.223 -0.040 0.000 2.046 72 L HA -0.171 4.169 4.340 0.000 0.000 0.208 72 L C 2.696 179.592 176.870 0.043 0.000 1.077 72 L CA 1.185 56.012 54.840 -0.023 0.000 0.747 72 L CB -0.452 41.579 42.059 -0.047 0.000 0.896 72 L HN 0.241 nan 8.230 nan 0.000 0.432 73 A N -0.724 122.150 122.820 0.090 0.000 1.933 73 A HA -0.186 4.134 4.320 0.000 0.000 0.218 73 A C 2.350 179.959 177.584 0.042 0.000 1.175 73 A CA 2.251 54.337 52.037 0.082 0.000 0.628 73 A CB -0.823 18.233 19.000 0.094 0.000 0.814 73 A HN 0.388 nan 8.150 nan 0.000 0.444 74 T N 0.754 115.326 114.554 0.029 0.000 2.737 74 T HA -0.114 4.236 4.350 0.000 0.000 0.265 74 T C 1.780 176.483 174.700 0.004 0.000 1.038 74 T CA 1.510 63.618 62.100 0.013 0.000 1.144 74 T CB -0.384 68.487 68.868 0.006 0.000 0.866 74 T HN 0.484 nan 8.240 nan 0.000 0.434 75 N N 1.182 119.880 118.700 -0.004 0.000 2.381 75 N HA 0.059 4.799 4.740 0.000 0.000 0.182 75 N C 1.358 176.862 175.510 -0.009 0.000 1.025 75 N CA 0.607 53.649 53.050 -0.014 0.000 0.888 75 N CB -0.268 38.201 38.487 -0.031 0.000 0.965 75 N HN 0.371 nan 8.380 nan 0.000 0.438 76 L N 0.029 121.253 121.223 0.002 0.000 2.628 76 L HA 0.177 4.517 4.340 0.000 0.000 0.229 76 L C 0.411 177.288 176.870 0.012 0.000 1.137 76 L CA -0.053 54.791 54.840 0.006 0.000 0.909 76 L CB -0.434 41.636 42.059 0.018 0.000 1.137 76 L HN 0.221 nan 8.230 nan 0.000 0.470 77 N N -0.386 118.320 118.700 0.011 0.000 2.747 77 N HA -0.186 4.554 4.740 0.000 0.000 0.249 77 N C 0.815 176.335 175.510 0.016 0.000 1.107 77 N CA 0.128 53.185 53.050 0.012 0.000 0.707 77 N CB -0.378 38.114 38.487 0.009 0.000 1.054 77 N HN 0.124 nan 8.380 nan 0.000 0.555 78 V N -0.798 119.131 119.914 0.024 0.000 2.725 78 V HA 0.299 4.419 4.120 0.000 0.000 0.247 78 V C 1.340 177.448 176.094 0.024 0.000 1.058 78 V CA 1.655 63.971 62.300 0.027 0.000 1.080 78 V CB 0.649 32.497 31.823 0.041 0.000 0.713 78 V HN 0.643 nan 8.190 nan 0.000 0.465 79 G N -0.804 108.011 108.800 0.025 0.000 2.347 79 G HA2 0.298 4.258 3.960 0.000 0.000 0.303 79 G HA3 0.298 4.258 3.960 0.000 0.000 0.303 79 G C 0.025 174.939 174.900 0.023 0.000 1.481 79 G CA 0.218 45.331 45.100 0.021 0.000 0.914 79 G HN 0.096 nan 8.290 nan 0.000 0.638 80 T N -2.414 112.151 114.554 0.018 0.000 3.044 80 T HA 0.467 4.817 4.350 0.000 0.000 0.260 80 T C 1.293 176.004 174.700 0.019 0.000 1.019 80 T CA 0.964 63.075 62.100 0.018 0.000 0.921 80 T CB -0.002 68.873 68.868 0.012 0.000 1.053 80 T HN 1.515 nan 8.240 nan 0.000 0.533 81 S N 0.562 116.273 115.700 0.019 0.000 2.669 81 S HA 0.485 4.955 4.470 0.000 0.000 0.270 81 S C 1.413 176.026 174.600 0.021 0.000 1.225 81 S CA -0.168 58.042 58.200 0.017 0.000 0.991 81 S CB 1.547 64.755 63.200 0.012 0.000 0.987 81 S HN 0.111 nan 8.310 nan 0.000 0.552 82 S N 0.768 116.478 115.700 0.018 0.000 2.402 82 S HA -0.128 4.342 4.470 0.000 0.000 0.229 82 S C 2.060 176.667 174.600 0.011 0.000 1.021 82 S CA 1.622 59.834 58.200 0.019 0.000 0.974 82 S CB -1.148 62.061 63.200 0.014 0.000 0.800 82 S HN 0.936 nan 8.310 nan 0.000 0.484 83 S N 1.344 117.047 115.700 0.006 0.000 2.383 83 S HA 0.120 4.590 4.470 0.000 0.000 0.227 83 S C 2.087 176.686 174.600 -0.003 0.000 1.026 83 S CA 0.935 59.133 58.200 -0.002 0.000 0.981 83 S CB -0.801 62.398 63.200 -0.001 0.000 0.818 83 S HN 0.622 nan 8.310 nan 0.000 0.472 84 A N 2.138 124.963 122.820 0.009 0.000 1.930 84 A HA 0.342 4.662 4.320 0.000 0.000 0.217 84 A C 2.534 180.129 177.584 0.019 0.000 1.175 84 A CA 1.637 53.683 52.037 0.014 0.000 0.627 84 A CB -1.452 17.563 19.000 0.024 0.000 0.815 84 A HN 0.838 nan 8.150 nan 0.000 0.443 85 A N -0.555 122.285 122.820 0.034 0.000 1.877 85 A HA -0.078 4.242 4.320 0.000 0.000 0.216 85 A C 2.447 180.006 177.584 -0.042 0.000 1.186 85 A CA 2.095 54.173 52.037 0.068 0.000 0.620 85 A CB -0.879 18.189 19.000 0.112 0.000 0.822 85 A HN 0.441 nan 8.150 nan 0.000 0.443 86 S N 0.017 115.677 115.700 -0.066 0.000 2.383 86 S HA -0.094 4.376 4.470 0.000 0.000 0.227 86 S C 2.263 176.766 174.600 -0.161 0.000 1.026 86 S CA 1.361 59.476 58.200 -0.142 0.000 0.981 86 S CB -0.246 62.904 63.200 -0.083 0.000 0.818 86 S HN 0.626 nan 8.310 nan 0.000 0.472 87 S N 1.510 117.157 115.700 -0.089 0.000 2.383 87 S HA 0.004 4.474 4.470 0.000 0.000 0.227 87 S C 1.773 176.325 174.600 -0.081 0.000 1.026 87 S CA 0.692 58.854 58.200 -0.064 0.000 0.981 87 S CB -0.346 62.841 63.200 -0.021 0.000 0.818 87 S HN 0.332 nan 8.310 nan 0.000 0.472 88 L N 2.319 123.490 121.223 -0.086 0.000 2.056 88 L HA 0.006 4.346 4.340 0.000 0.000 0.207 88 L C 2.176 178.875 176.870 -0.286 0.000 1.078 88 L CA 1.829 56.633 54.840 -0.060 0.000 0.749 88 L CB -0.574 41.529 42.059 0.074 0.000 0.901 88 L HN 0.158 nan 8.230 nan 0.000 0.433 89 K N -0.535 119.430 120.400 -0.725 0.000 2.063 89 K HA -0.249 4.071 4.320 0.000 0.000 0.208 89 K C 2.320 178.602 176.600 -0.530 0.000 1.048 89 K CA 1.459 56.920 56.287 -1.377 0.000 0.928 89 K CB -0.220 31.286 32.500 -1.658 0.000 0.713 89 K HN 0.179 nan 8.250 nan 0.000 0.442 90 K N 0.656 120.878 120.400 -0.297 0.000 2.026 90 K HA -0.173 4.147 4.320 0.000 0.000 0.208 90 K C 1.977 178.582 176.600 0.008 0.000 1.048 90 K CA 1.560 57.778 56.287 -0.116 0.000 0.929 90 K CB -0.041 32.414 32.500 -0.076 0.000 0.713 90 K HN 0.264 nan 8.250 nan 0.000 0.439 91 Q N -0.591 119.243 119.800 0.057 0.000 2.167 91 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 91 Q C 1.984 178.154 176.000 0.283 0.000 0.970 91 Q CA 1.193 57.132 55.803 0.225 0.000 0.855 91 Q CB -0.448 28.395 28.738 0.176 0.000 0.911 91 Q HN 0.447 nan 8.270 nan 0.000 0.438 92 Y N 0.935 121.294 120.300 0.098 0.000 2.200 92 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 92 Y C 2.084 178.132 175.900 0.246 0.000 1.137 92 Y CA 1.170 59.397 58.100 0.211 0.000 1.163 92 Y CB -0.166 38.438 38.460 0.241 0.000 0.988 92 Y HN -0.018 nan 8.280 nan 0.000 0.518 93 I N 0.093 120.804 120.570 0.236 0.000 2.179 93 I HA -0.342 3.828 4.170 0.000 0.000 0.242 93 I C 2.602 178.812 176.117 0.156 0.000 1.088 93 I CA 1.848 63.265 61.300 0.195 0.000 1.357 93 I CB -0.457 37.584 38.000 0.068 0.000 1.051 93 I HN 0.335 nan 8.210 nan 0.000 0.409 94 Q N 0.168 120.019 119.800 0.085 0.000 2.079 94 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 94 Q C 1.891 177.809 176.000 -0.137 0.000 0.974 94 Q CA 1.867 57.638 55.803 -0.052 0.000 0.840 94 Q CB 0.047 28.698 28.738 -0.144 0.000 0.898 94 Q HN 0.536 nan 8.270 nan 0.000 0.430 95 Y N -1.251 119.118 120.300 0.115 0.000 2.507 95 Y HA 0.168 4.718 4.550 0.000 0.000 0.263 95 Y C 1.425 177.466 175.900 0.235 0.000 1.093 95 Y CA 0.259 58.468 58.100 0.182 0.000 1.285 95 Y CB 0.786 39.350 38.460 0.173 0.000 1.115 95 Y HN 0.038 nan 8.280 nan 0.000 0.533 96 L N -2.801 118.529 121.223 0.178 0.000 2.803 96 L HA 0.074 4.414 4.340 0.000 0.000 0.246 96 L C 1.530 178.471 176.870 0.119 0.000 1.100 96 L CA 0.031 54.925 54.840 0.090 0.000 0.919 96 L CB -0.073 41.809 42.059 -0.296 0.000 1.285 96 L HN 0.057 nan 8.230 nan 0.000 0.522 97 F N 2.143 122.048 119.950 -0.074 0.000 2.134 97 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 97 F C 2.380 178.308 175.800 0.212 0.000 1.097 97 F CA 1.337 59.420 58.000 0.138 0.000 1.264 97 F CB -0.175 38.953 39.000 0.213 0.000 1.001 97 F HN 0.011 nan 8.300 nan 0.000 0.479 98 A N -0.322 122.573 122.820 0.125 0.000 1.933 98 A HA -0.223 4.097 4.320 0.000 0.000 0.218 98 A C 2.159 179.762 177.584 0.031 0.000 1.175 98 A CA 1.590 53.678 52.037 0.086 0.000 0.628 98 A CB -1.552 17.661 19.000 0.355 0.000 0.814 98 A HN 0.456 nan 8.150 nan 0.000 0.444 99 F N 0.737 120.612 119.950 -0.125 0.000 2.146 99 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 99 F C 2.196 177.880 175.800 -0.194 0.000 1.096 99 F CA 1.774 59.462 58.000 -0.521 0.000 1.275 99 F CB -0.342 38.519 39.000 -0.231 0.000 1.008 99 F HN 0.462 nan 8.300 nan 0.000 0.480 100 E N -0.522 119.753 120.200 0.126 0.000 2.085 100 E HA -0.262 4.089 4.350 0.000 0.000 0.194 100 E C 2.352 178.899 176.600 -0.089 0.000 0.994 100 E CA 1.891 58.404 56.400 0.189 0.000 0.801 100 E CB -0.424 29.502 29.700 0.376 0.000 0.743 100 E HN 0.481 nan 8.360 nan 0.000 0.453 101 C N 0.895 120.045 119.300 -0.249 0.000 2.429 101 C HA -0.097 4.363 4.460 0.000 0.000 0.277 101 C C 2.713 177.582 174.990 -0.201 0.000 1.262 101 C CA 1.134 60.001 59.018 -0.251 0.000 1.733 101 C CB -0.823 26.706 27.740 -0.352 0.000 2.010 101 C HN 0.502 nan 8.230 nan 0.000 0.483 102 K N 0.597 120.829 120.400 -0.281 0.000 2.025 102 K HA -0.109 4.211 4.320 0.000 0.000 0.207 102 K C 1.838 178.243 176.600 -0.324 0.000 1.049 102 K CA 1.483 57.595 56.287 -0.291 0.000 0.933 102 K CB -0.116 32.133 32.500 -0.418 0.000 0.714 102 K HN 0.299 nan 8.250 nan 0.000 0.438 103 I N 1.583 121.858 120.570 -0.492 0.000 2.406 103 I HA -0.135 4.035 4.170 0.000 0.000 0.249 103 I C 1.929 177.950 176.117 -0.160 0.000 1.122 103 I CA 1.238 62.295 61.300 -0.405 0.000 1.431 103 I CB -0.770 36.839 38.000 -0.652 0.000 1.087 103 I HN 0.246 nan 8.210 nan 0.000 0.424 104 E N 0.717 120.862 120.200 -0.092 0.000 2.250 104 E HA 0.017 4.367 4.350 0.000 0.000 0.192 104 E C 1.493 178.077 176.600 -0.027 0.000 0.986 104 E CA 0.459 56.848 56.400 -0.018 0.000 0.849 104 E CB 0.134 29.851 29.700 0.028 0.000 0.797 104 E HN 0.473 nan 8.360 nan 0.000 0.482 105 R N -0.417 120.054 120.500 -0.049 0.000 2.596 105 R HA 0.218 4.558 4.340 0.000 0.000 0.369 105 R C 0.726 177.002 176.300 -0.040 0.000 1.042 105 R CA 0.357 56.437 56.100 -0.032 0.000 1.120 105 R CB 0.998 31.286 30.300 -0.020 0.000 1.353 105 R HN 0.133 nan 8.270 nan 0.000 0.564 106 G N 1.969 110.733 108.800 -0.060 0.000 2.269 106 G HA2 -0.369 3.591 3.960 0.000 0.000 0.277 106 G HA3 -0.369 3.591 3.960 0.000 0.000 0.277 106 G C -0.008 174.868 174.900 -0.041 0.000 1.008 106 G CA 0.704 45.773 45.100 -0.051 0.000 0.774 106 G HN 0.392 nan 8.290 nan 0.000 0.511 107 E N 0.417 120.587 120.200 -0.051 0.000 2.376 107 E HA 0.427 4.777 4.350 0.000 0.000 0.266 107 E C 0.334 176.925 176.600 -0.014 0.000 1.009 107 E CA 0.020 56.401 56.400 -0.031 0.000 0.902 107 E CB 0.329 30.001 29.700 -0.046 0.000 0.972 107 E HN 0.423 nan 8.360 nan 0.000 0.439 108 E N 4.173 124.378 120.200 0.008 0.000 2.437 108 E HA 0.327 4.677 4.350 0.000 0.000 0.238 108 E C -2.210 174.410 176.600 0.034 0.000 0.969 108 E CA -1.964 54.454 56.400 0.029 0.000 0.759 108 E CB 0.846 30.557 29.700 0.018 0.000 1.283 108 E HN 0.579 nan 8.360 nan 0.000 0.416 109 P HA 0.016 nan 4.420 nan 0.000 0.252 109 P C -1.617 175.697 177.300 0.023 0.000 1.126 109 P CA 0.222 63.353 63.100 0.052 0.000 0.777 109 P CB -0.541 31.198 31.700 0.066 0.000 0.711 110 P HA 0.419 nan 4.420 nan 0.000 0.259 110 P C -0.998 176.256 177.300 -0.077 0.000 1.163 110 P CA 0.321 63.395 63.100 -0.044 0.000 0.760 110 P CB -0.956 30.705 31.700 -0.065 0.000 0.762 111 P HA 0.376 nan 4.420 nan 0.000 0.257 111 P C 0.396 177.623 177.300 -0.121 0.000 1.162 111 P CA 0.988 64.032 63.100 -0.093 0.000 0.762 111 P CB -0.694 30.949 31.700 -0.095 0.000 0.753 112 E N 1.943 122.105 120.200 -0.062 0.000 2.188 112 E HA 0.363 4.713 4.350 0.000 0.000 0.243 112 E C 0.949 177.519 176.600 -0.050 0.000 1.269 112 E CA 0.771 57.152 56.400 -0.030 0.000 0.979 112 E CB -0.721 28.977 29.700 -0.003 0.000 1.076 112 E HN 0.814 nan 8.360 nan 0.000 0.452 113 V N 1.549 121.394 119.914 -0.115 0.000 3.444 113 V HA 0.496 4.616 4.120 0.000 0.000 0.210 113 V C 1.252 177.348 176.094 0.003 0.000 1.217 113 V CA 0.260 62.501 62.300 -0.099 0.000 1.302 113 V CB -0.616 31.098 31.823 -0.181 0.000 1.341 113 V HN 0.651 nan 8.190 nan 0.000 0.522 114 F N 0.000 119.951 119.950 0.001 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 58.002 58.000 0.003 0.000 1.383 114 F CB 0.000 39.003 39.000 0.004 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574