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 2zm6_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.310 177.300 0.017 0.000 1.155 2 P CA 0.000 63.111 63.100 0.019 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 R N 1.422 121.935 120.500 0.022 0.000 2.652 3 R HA 0.697 5.037 4.340 0.000 0.000 0.271 3 R C -0.061 176.253 176.300 0.024 0.000 1.129 3 R CA 0.305 56.418 56.100 0.021 0.000 1.200 3 R CB 0.560 30.874 30.300 0.022 0.000 1.146 3 R HN 0.292 nan 8.270 nan 0.000 0.581 4 S N -0.192 115.522 115.700 0.023 0.000 2.560 4 S HA 0.259 4.729 4.470 0.000 0.000 0.283 4 S C -0.746 173.869 174.600 0.025 0.000 1.141 4 S CA -1.028 57.186 58.200 0.024 0.000 0.902 4 S CB 0.679 63.890 63.200 0.018 0.000 1.104 4 S HN 0.464 nan 8.310 nan 0.000 0.454 5 L N 2.548 123.790 121.223 0.031 0.000 2.825 5 L HA 0.376 4.716 4.340 0.000 0.000 0.236 5 L C 0.714 177.598 176.870 0.023 0.000 1.301 5 L CA -1.200 53.658 54.840 0.031 0.000 0.977 5 L CB -0.328 41.765 42.059 0.056 0.000 1.300 5 L HN 0.927 nan 8.230 nan 0.000 0.486 6 K N 0.955 121.364 120.400 0.014 0.000 3.765 6 K HA -0.328 3.992 4.320 0.000 0.000 0.216 6 K C -0.219 176.388 176.600 0.012 0.000 0.731 6 K CA 1.822 58.115 56.287 0.010 0.000 0.732 6 K CB -0.972 31.529 32.500 0.002 0.000 0.745 6 K HN 0.413 nan 8.250 nan 0.000 0.814 7 K N 1.178 121.584 120.400 0.011 0.000 2.664 7 K HA 0.549 4.869 4.320 0.000 0.000 0.234 7 K C -0.608 176.002 176.600 0.016 0.000 0.980 7 K CA -0.184 56.110 56.287 0.012 0.000 0.996 7 K CB 1.653 34.157 32.500 0.007 0.000 1.190 7 K HN 0.926 nan 8.250 nan 0.000 0.479 8 G N 1.370 110.187 108.800 0.028 0.000 2.459 8 G HA2 -0.120 3.840 3.960 0.000 0.000 0.273 8 G HA3 -0.120 3.840 3.960 0.000 0.000 0.273 8 G C -0.412 174.530 174.900 0.070 0.000 1.070 8 G CA -1.124 44.000 45.100 0.040 0.000 1.287 8 G HN 0.265 nan 8.290 nan 0.000 0.642 9 V N 2.346 122.306 119.914 0.077 0.000 2.617 9 V HA 0.313 4.433 4.120 0.000 0.000 0.304 9 V C 0.956 177.163 176.094 0.187 0.000 1.040 9 V CA 0.041 62.406 62.300 0.109 0.000 1.149 9 V CB 0.584 32.450 31.823 0.071 0.000 0.914 9 V HN 0.590 nan 8.190 nan 0.000 0.487 10 F N 5.779 125.736 119.950 0.013 0.000 2.384 10 F HA 0.650 5.177 4.527 0.000 0.000 0.338 10 F C -0.036 175.776 175.800 0.021 0.000 1.103 10 F CA -0.722 57.287 58.000 0.015 0.000 1.157 10 F CB 1.221 40.232 39.000 0.018 0.000 1.167 10 F HN 0.217 nan 8.300 nan 0.000 0.529 11 V N 5.446 124.997 119.914 -0.605 0.000 2.737 11 V HA 0.118 4.238 4.120 0.000 0.000 0.298 11 V C -1.041 174.647 176.094 -0.677 0.000 1.163 11 V CA -1.282 60.644 62.300 -0.624 0.000 0.925 11 V CB 1.826 33.512 31.823 -0.228 0.000 1.037 11 V HN 0.588 nan 8.190 nan 0.000 0.433 12 D N 3.900 123.892 120.400 -0.681 0.000 2.450 12 D HA 0.039 4.679 4.640 0.000 0.000 0.247 12 D C 1.056 177.243 176.300 -0.188 0.000 1.162 12 D CA 0.208 54.009 54.000 -0.333 0.000 0.879 12 D CB 1.404 42.169 40.800 -0.057 0.000 1.163 12 D HN 0.788 nan 8.370 nan 0.000 0.472 13 D N 2.764 123.045 120.400 -0.197 0.000 2.354 13 D HA -0.219 4.421 4.640 0.000 0.000 0.216 13 D C 1.134 177.350 176.300 -0.141 0.000 0.970 13 D CA 0.863 54.768 54.000 -0.157 0.000 0.905 13 D CB -0.061 40.653 40.800 -0.143 0.000 0.903 13 D HN 0.517 nan 8.370 nan 0.000 0.508 14 H N 0.945 120.016 119.070 0.001 0.000 2.319 14 H HA -0.106 4.450 4.556 0.000 0.000 0.299 14 H C 2.235 177.564 175.328 0.001 0.000 1.092 14 H CA 1.677 57.735 56.048 0.017 0.000 1.302 14 H CB -0.022 29.767 29.762 0.044 0.000 1.373 14 H HN 0.340 nan 8.280 nan 0.000 0.497 15 L N -0.903 120.376 121.223 0.093 0.000 2.470 15 L HA 0.143 4.483 4.340 0.000 0.000 0.219 15 L C 2.215 179.061 176.870 -0.040 0.000 1.071 15 L CA 0.604 55.453 54.840 0.015 0.000 0.850 15 L CB -1.460 40.596 42.059 -0.006 0.000 1.040 15 L HN -0.001 nan 8.230 nan 0.000 0.475 16 L N 2.129 123.322 121.223 -0.051 0.000 1.933 16 L HA -0.220 4.120 4.340 0.000 0.000 0.220 16 L C 2.495 179.334 176.870 -0.052 0.000 1.078 16 L CA 2.561 57.363 54.840 -0.064 0.000 0.773 16 L CB -1.041 40.979 42.059 -0.066 0.000 0.890 16 L HN 0.677 nan 8.230 nan 0.000 0.434 17 E N -0.688 119.490 120.200 -0.037 0.000 2.505 17 E HA -0.196 4.154 4.350 0.000 0.000 0.197 17 E C 1.691 178.280 176.600 -0.018 0.000 1.111 17 E CA 0.750 57.135 56.400 -0.025 0.000 0.887 17 E CB -0.309 29.380 29.700 -0.018 0.000 0.913 17 E HN 0.673 nan 8.360 nan 0.000 0.517 18 K N 0.555 120.940 120.400 -0.024 0.000 2.329 18 K HA 0.042 4.362 4.320 0.000 0.000 0.198 18 K C 1.847 178.414 176.600 -0.056 0.000 1.085 18 K CA 0.392 56.667 56.287 -0.019 0.000 0.961 18 K CB 0.502 33.004 32.500 0.004 0.000 0.971 18 K HN 0.088 nan 8.250 nan 0.000 0.502 19 V N 2.233 122.085 119.914 -0.103 0.000 2.535 19 V HA -0.105 4.016 4.120 0.000 0.000 0.246 19 V C 2.017 178.019 176.094 -0.155 0.000 1.045 19 V CA 1.197 63.373 62.300 -0.208 0.000 1.058 19 V CB -0.140 31.487 31.823 -0.327 0.000 0.689 19 V HN 0.442 nan 8.190 nan 0.000 0.461 20 L N -0.507 120.665 121.223 -0.084 0.000 2.127 20 L HA -0.086 4.254 4.340 0.000 0.000 0.211 20 L C 2.112 178.977 176.870 -0.008 0.000 1.089 20 L CA 2.055 56.875 54.840 -0.033 0.000 0.757 20 L CB -1.489 40.557 42.059 -0.023 0.000 0.899 20 L HN 0.301 nan 8.230 nan 0.000 0.434 21 E N 0.211 120.403 120.200 -0.014 0.000 2.418 21 E HA -0.028 4.322 4.350 0.000 0.000 0.197 21 E C 1.985 178.594 176.600 0.015 0.000 1.026 21 E CA 0.665 57.066 56.400 0.002 0.000 0.862 21 E CB -0.151 29.549 29.700 0.000 0.000 0.799 21 E HN 0.608 nan 8.360 nan 0.000 0.518 22 L N 0.738 121.973 121.223 0.019 0.000 2.592 22 L HA 0.029 4.369 4.340 0.000 0.000 0.227 22 L C 1.485 178.422 176.870 0.113 0.000 1.127 22 L CA -0.047 54.833 54.840 0.067 0.000 0.884 22 L CB 0.005 42.114 42.059 0.084 0.000 1.065 22 L HN 0.029 nan 8.230 nan 0.000 0.457 23 N N 0.504 119.254 118.700 0.083 0.000 2.387 23 N HA 0.018 4.758 4.740 0.000 0.000 0.176 23 N C 1.944 177.480 175.510 0.043 0.000 1.022 23 N CA 1.063 54.160 53.050 0.079 0.000 0.883 23 N CB 0.062 38.591 38.487 0.069 0.000 1.019 23 N HN 0.188 nan 8.380 nan 0.000 0.435 24 A N 1.167 124.006 122.820 0.032 0.000 2.070 24 A HA -0.071 4.249 4.320 0.000 0.000 0.220 24 A C 1.841 179.437 177.584 0.021 0.000 1.159 24 A CA 1.270 53.320 52.037 0.021 0.000 0.656 24 A CB -0.134 18.876 19.000 0.016 0.000 0.800 24 A HN 0.192 nan 8.150 nan 0.000 0.453 25 K N -1.970 118.447 120.400 0.027 0.000 2.358 25 K HA 0.346 4.666 4.320 0.000 0.000 0.200 25 K C 1.129 177.742 176.600 0.022 0.000 1.030 25 K CA 0.423 56.724 56.287 0.023 0.000 1.097 25 K CB 0.552 33.066 32.500 0.024 0.000 0.862 25 K HN 0.533 nan 8.250 nan 0.000 0.534 26 G N 1.427 110.242 108.800 0.026 0.000 3.185 26 G HA2 -0.185 3.775 3.960 0.000 0.000 0.242 26 G HA3 -0.185 3.775 3.960 0.000 0.000 0.242 26 G C -0.734 174.173 174.900 0.012 0.000 1.754 26 G CA -0.511 44.596 45.100 0.013 0.000 1.225 26 G HN 0.145 nan 8.290 nan 0.000 0.539 27 E N 0.560 120.763 120.200 0.004 0.000 2.378 27 E HA 0.734 5.084 4.350 0.000 0.000 0.265 27 E C 0.058 176.679 176.600 0.035 0.000 0.932 27 E CA -0.637 55.759 56.400 -0.007 0.000 0.795 27 E CB 2.498 32.170 29.700 -0.047 0.000 1.296 27 E HN 0.635 nan 8.360 nan 0.000 0.438 28 K N -0.103 120.332 120.400 0.058 0.000 1.956 28 K HA 0.503 4.823 4.320 0.000 0.000 0.245 28 K C 0.469 177.099 176.600 0.051 0.000 1.015 28 K CA -0.339 55.986 56.287 0.063 0.000 0.864 28 K CB 1.321 33.876 32.500 0.091 0.000 1.570 28 K HN 0.278 nan 8.250 nan 0.000 0.577 29 R N -0.721 119.807 120.500 0.047 0.000 2.756 29 R HA 0.404 4.744 4.340 0.000 0.000 0.170 29 R C -0.253 176.068 176.300 0.035 0.000 0.800 29 R CA -0.150 55.971 56.100 0.036 0.000 1.052 29 R CB 0.721 31.030 30.300 0.016 0.000 1.437 29 R HN 0.266 nan 8.270 nan 0.000 0.607 30 L N 2.239 123.473 121.223 0.018 0.000 2.410 30 L HA 0.510 4.850 4.340 0.000 0.000 0.270 30 L C -1.381 175.474 176.870 -0.024 0.000 0.983 30 L CA -0.929 53.907 54.840 -0.005 0.000 0.822 30 L CB 2.457 44.499 42.059 -0.028 0.000 1.285 30 L HN 0.014 nan 8.230 nan 0.000 0.409 31 I N 3.638 124.184 120.570 -0.041 0.000 2.509 31 I HA 0.412 4.582 4.170 0.000 0.000 0.293 31 I C -0.418 175.617 176.117 -0.137 0.000 1.020 31 I CA -0.772 60.488 61.300 -0.067 0.000 1.088 31 I CB 1.905 39.874 38.000 -0.050 0.000 1.267 31 I HN 0.556 nan 8.210 nan 0.000 0.430 32 K N 3.460 123.751 120.400 -0.182 0.000 2.578 32 K HA 0.813 5.133 4.320 0.000 0.000 0.250 32 K C -1.182 175.251 176.600 -0.278 0.000 0.955 32 K CA -0.579 55.488 56.287 -0.368 0.000 0.825 32 K CB 1.950 34.075 32.500 -0.625 0.000 1.151 32 K HN 0.504 nan 8.250 nan 0.000 0.432 33 T N 1.847 116.246 114.554 -0.259 0.000 3.097 33 T HA 0.196 4.546 4.350 0.000 0.000 0.332 33 T C 0.118 174.743 174.700 -0.124 0.000 1.269 33 T CA -0.810 61.233 62.100 -0.095 0.000 1.076 33 T CB 0.622 69.531 68.868 0.067 0.000 1.209 33 T HN 0.631 nan 8.240 nan 0.000 0.474 34 W N 1.863 123.209 121.300 0.077 0.000 2.374 34 W HA -0.068 4.592 4.660 -0.000 0.000 0.288 34 W C 1.516 178.057 176.519 0.038 0.000 1.218 34 W CA 0.737 58.101 57.345 0.033 0.000 1.245 34 W CB -0.439 28.967 29.460 -0.091 0.000 1.126 34 W HN 0.707 nan 8.180 nan 0.000 0.545 35 S N 2.329 118.153 115.700 0.207 0.000 2.611 35 S HA 0.015 4.485 4.470 0.000 0.000 0.317 35 S C 0.826 175.478 174.600 0.086 0.000 1.208 35 S CA -0.081 58.203 58.200 0.141 0.000 1.217 35 S CB -0.113 63.171 63.200 0.141 0.000 1.085 35 S HN 0.430 nan 8.310 nan 0.000 0.529 36 R N 2.316 122.871 120.500 0.091 0.000 2.509 36 R HA 0.299 4.639 4.340 0.000 0.000 0.300 36 R C 1.154 177.488 176.300 0.056 0.000 0.985 36 R CA -0.795 55.345 56.100 0.065 0.000 1.092 36 R CB 0.007 30.349 30.300 0.069 0.000 1.237 36 R HN 0.349 nan 8.270 nan 0.000 0.546 37 R N 1.653 122.195 120.500 0.069 0.000 2.092 37 R HA -0.010 4.330 4.340 0.000 0.000 0.231 37 R C 0.961 177.286 176.300 0.042 0.000 1.119 37 R CA 1.203 57.362 56.100 0.097 0.000 0.970 37 R CB -0.242 30.165 30.300 0.179 0.000 0.864 37 R HN 0.342 nan 8.270 nan 0.000 0.440 38 S N 0.934 116.591 115.700 -0.072 0.000 2.562 38 S HA 0.097 4.567 4.470 0.000 0.000 0.281 38 S C 0.242 174.817 174.600 -0.043 0.000 1.333 38 S CA -0.528 57.577 58.200 -0.159 0.000 1.052 38 S CB 1.093 64.154 63.200 -0.230 0.000 0.884 38 S HN 0.104 nan 8.310 nan 0.000 0.506 39 T N 2.783 117.314 114.554 -0.038 0.000 2.788 39 T HA 0.432 4.782 4.350 0.000 0.000 0.287 39 T C 0.284 174.993 174.700 0.016 0.000 1.007 39 T CA -0.546 61.568 62.100 0.023 0.000 1.005 39 T CB 0.108 68.998 68.868 0.037 0.000 1.012 39 T HN 0.639 nan 8.240 nan 0.000 0.530 40 I N 1.558 122.157 120.570 0.049 0.000 2.377 40 I HA 0.411 4.581 4.170 0.000 0.000 0.293 40 I C 0.100 176.224 176.117 0.012 0.000 0.987 40 I CA -1.126 60.197 61.300 0.038 0.000 1.185 40 I CB 1.519 39.566 38.000 0.080 0.000 1.341 40 I HN 0.379 nan 8.210 nan 0.000 0.455 41 V N 4.087 123.999 119.914 -0.004 0.000 2.713 41 V HA 0.443 4.563 4.120 0.000 0.000 0.307 41 V C -1.829 174.260 176.094 -0.009 0.000 1.052 41 V CA -1.561 60.735 62.300 -0.007 0.000 0.967 41 V CB 0.997 32.814 31.823 -0.011 0.000 1.019 41 V HN 0.579 nan 8.190 nan 0.000 0.459 42 P HA -0.094 nan 4.420 nan 0.000 0.222 42 P C 0.855 178.152 177.300 -0.005 0.000 1.147 42 P CA 1.185 64.278 63.100 -0.012 0.000 0.790 42 P CB 0.308 32.002 31.700 -0.011 0.000 0.780 43 E N -1.324 118.875 120.200 -0.001 0.000 2.502 43 E HA 0.112 4.462 4.350 0.000 0.000 0.194 43 E C 1.786 178.398 176.600 0.021 0.000 1.062 43 E CA 0.147 56.551 56.400 0.007 0.000 0.867 43 E CB -0.160 29.540 29.700 0.001 0.000 0.888 43 E HN 0.256 nan 8.360 nan 0.000 0.510 44 M N 0.725 120.336 119.600 0.018 0.000 2.331 44 M HA 0.083 4.563 4.480 0.000 0.000 0.266 44 M C -0.046 176.312 176.300 0.097 0.000 1.055 44 M CA 0.122 55.445 55.300 0.039 0.000 1.048 44 M CB 0.966 33.560 32.600 -0.011 0.000 1.460 44 M HN -0.152 nan 8.290 nan 0.000 0.519 45 V N 1.174 121.101 119.914 0.021 0.000 2.953 45 V HA 0.092 4.212 4.120 0.000 0.000 0.304 45 V C 1.491 177.533 176.094 -0.088 0.000 1.138 45 V CA 1.197 63.468 62.300 -0.049 0.000 1.266 45 V CB -0.490 31.292 31.823 -0.068 0.000 0.923 45 V HN 0.786 nan 8.190 nan 0.000 0.505 46 G N 1.434 110.095 108.800 -0.232 0.000 2.225 46 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 46 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 46 G C 0.195 174.886 174.900 -0.348 0.000 0.988 46 G CA 0.342 45.244 45.100 -0.330 0.000 0.625 46 G HN 0.877 nan 8.290 nan 0.000 0.527 47 H N 0.336 119.300 119.070 -0.176 0.000 2.508 47 H HA 0.475 5.031 4.556 0.000 0.000 0.358 47 H C -0.123 175.156 175.328 -0.082 0.000 1.212 47 H CA 0.866 56.861 56.048 -0.089 0.000 1.356 47 H CB 1.038 30.762 29.762 -0.063 0.000 1.525 47 H HN 0.092 nan 8.280 nan 0.000 0.578 48 T N 3.237 117.876 114.554 0.141 0.000 3.254 48 T HA 0.298 4.648 4.350 0.000 0.000 0.385 48 T C 0.812 175.550 174.700 0.064 0.000 1.528 48 T CA -0.438 61.736 62.100 0.123 0.000 1.212 48 T CB -0.694 68.267 68.868 0.155 0.000 1.145 48 T HN 0.273 nan 8.240 nan 0.000 0.631 49 I N 2.345 122.934 120.570 0.033 0.000 2.496 49 I HA 0.417 4.587 4.170 0.000 0.000 0.285 49 I C 0.769 176.886 176.117 -0.001 0.000 1.080 49 I CA -0.678 60.623 61.300 0.001 0.000 1.404 49 I CB 0.751 38.747 38.000 -0.006 0.000 1.403 49 I HN 0.432 nan 8.210 nan 0.000 0.539 50 A N 7.294 130.092 122.820 -0.037 0.000 2.252 50 A HA 0.618 4.938 4.320 0.000 0.000 0.309 50 A C -0.296 177.319 177.584 0.051 0.000 1.285 50 A CA -0.426 51.599 52.037 -0.020 0.000 0.900 50 A CB 0.475 19.394 19.000 -0.135 0.000 1.157 50 A HN 0.492 nan 8.150 nan 0.000 0.536 51 V N 2.355 122.327 119.914 0.096 0.000 2.713 51 V HA 0.250 4.370 4.120 0.000 0.000 0.307 51 V C -0.352 175.734 176.094 -0.013 0.000 1.052 51 V CA -0.605 61.729 62.300 0.056 0.000 0.967 51 V CB 1.455 33.309 31.823 0.051 0.000 1.019 51 V HN 0.787 nan 8.190 nan 0.000 0.459 52 Y N 3.210 123.273 120.300 -0.395 0.000 2.316 52 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 52 Y C 0.918 176.701 175.900 -0.194 0.000 1.083 52 Y CA 0.162 57.925 58.100 -0.563 0.000 1.206 52 Y CB 0.785 38.780 38.460 -0.774 0.000 1.195 52 Y HN 0.713 nan 8.280 nan 0.000 0.497 53 N N 2.317 120.601 118.700 -0.694 0.000 2.241 53 N HA 0.206 4.946 4.740 0.000 0.000 0.255 53 N C 1.154 176.405 175.510 -0.431 0.000 1.265 53 N CA 0.920 53.725 53.050 -0.409 0.000 0.906 53 N CB -0.438 37.849 38.487 -0.333 0.000 1.187 53 N HN 0.848 nan 8.380 nan 0.000 0.409 54 G N -0.914 107.670 108.800 -0.361 0.000 2.850 54 G HA2 0.076 4.036 3.960 0.000 0.000 0.211 54 G HA3 0.076 4.036 3.960 0.000 0.000 0.211 54 G C 1.143 175.967 174.900 -0.127 0.000 1.124 54 G CA 0.273 45.317 45.100 -0.093 0.000 0.769 54 G HN 0.395 nan 8.290 nan 0.000 0.535 55 K N -1.146 118.986 120.400 -0.446 0.000 2.782 55 K HA 0.216 4.536 4.320 0.000 0.000 0.193 55 K C 0.600 177.000 176.600 -0.333 0.000 1.592 55 K CA -0.081 56.079 56.287 -0.212 0.000 1.247 55 K CB 0.263 32.732 32.500 -0.052 0.000 1.691 55 K HN 0.240 nan 8.250 nan 0.000 0.605 56 Q N 0.063 119.608 119.800 -0.424 0.000 2.222 56 Q HA 0.184 4.524 4.340 0.000 0.000 0.211 56 Q C -0.825 174.941 176.000 -0.392 0.000 1.013 56 Q CA -0.541 55.109 55.803 -0.256 0.000 0.993 56 Q CB 0.988 29.639 28.738 -0.145 0.000 1.151 56 Q HN 0.171 nan 8.270 nan 0.000 0.544 57 H N 0.955 119.943 119.070 -0.137 0.000 2.675 57 H HA 0.219 4.775 4.556 0.000 0.000 0.258 57 H C -1.221 174.056 175.328 -0.084 0.000 1.271 57 H CA -0.356 55.632 56.048 -0.100 0.000 1.462 57 H CB 0.459 30.199 29.762 -0.037 0.000 1.467 57 H HN 0.387 nan 8.280 nan 0.000 0.501 58 V N 3.448 123.378 119.914 0.028 0.000 2.479 58 V HA 0.283 4.403 4.120 0.000 0.000 0.281 58 V C -2.341 173.782 176.094 0.049 0.000 1.031 58 V CA -1.633 60.684 62.300 0.029 0.000 1.038 58 V CB 0.676 32.507 31.823 0.012 0.000 0.981 58 V HN 0.441 nan 8.190 nan 0.000 0.478 59 P HA 0.348 nan 4.420 nan 0.000 0.282 59 P C -0.734 176.590 177.300 0.040 0.000 1.262 59 P CA -0.133 62.986 63.100 0.030 0.000 0.773 59 P CB 1.496 33.208 31.700 0.020 0.000 0.879 60 V N 4.319 124.256 119.914 0.039 0.000 2.443 60 V HA 0.247 4.367 4.120 0.000 0.000 0.293 60 V C -0.358 175.748 176.094 0.020 0.000 1.021 60 V CA -1.037 61.273 62.300 0.017 0.000 0.848 60 V CB 0.956 32.773 31.823 -0.010 0.000 0.998 60 V HN 0.424 nan 8.190 nan 0.000 0.424 61 Y N 5.100 125.342 120.300 -0.097 0.000 2.335 61 Y HA 0.616 5.166 4.550 0.000 0.000 0.331 61 Y C -0.192 175.623 175.900 -0.143 0.000 1.094 61 Y CA -0.802 57.243 58.100 -0.092 0.000 1.253 61 Y CB 1.324 39.738 38.460 -0.077 0.000 1.203 61 Y HN 0.691 nan 8.280 nan 0.000 0.508 62 I N 5.675 125.847 120.570 -0.663 0.000 2.359 62 I HA 0.354 4.524 4.170 0.000 0.000 0.294 62 I C -0.397 175.370 176.117 -0.584 0.000 0.987 62 I CA 0.107 61.100 61.300 -0.512 0.000 1.225 62 I CB 1.223 39.041 38.000 -0.304 0.000 1.366 62 I HN 0.699 nan 8.210 nan 0.000 0.466 63 T N 5.737 120.097 114.554 -0.323 0.000 2.929 63 T HA 0.260 4.610 4.350 0.000 0.000 0.284 63 T C 1.011 175.635 174.700 -0.125 0.000 1.014 63 T CA -0.481 61.505 62.100 -0.189 0.000 1.051 63 T CB 1.490 70.310 68.868 -0.080 0.000 1.028 63 T HN 0.628 nan 8.240 nan 0.000 0.485 64 E N 0.946 121.096 120.200 -0.083 0.000 2.160 64 E HA -0.161 4.189 4.350 0.000 0.000 0.195 64 E C 1.203 177.777 176.600 -0.044 0.000 0.991 64 E CA 0.805 57.171 56.400 -0.057 0.000 0.810 64 E CB 0.067 29.746 29.700 -0.035 0.000 0.742 64 E HN 0.361 nan 8.360 nan 0.000 0.466 65 N N -0.238 118.442 118.700 -0.034 0.000 2.461 65 N HA -0.020 4.720 4.740 0.000 0.000 0.188 65 N C 0.449 175.949 175.510 -0.016 0.000 1.134 65 N CA 0.497 53.537 53.050 -0.017 0.000 0.878 65 N CB 0.413 38.901 38.487 0.003 0.000 0.972 65 N HN 0.167 nan 8.380 nan 0.000 0.456 66 M N 0.448 120.030 119.600 -0.031 0.000 3.200 66 M HA 0.177 4.657 4.480 0.000 0.000 0.335 66 M C -0.424 175.868 176.300 -0.014 0.000 1.446 66 M CA -0.100 55.201 55.300 0.001 0.000 0.691 66 M CB 0.386 32.978 32.600 -0.013 0.000 1.409 66 M HN -0.253 nan 8.290 nan 0.000 0.488 67 V N -0.773 119.107 119.914 -0.056 0.000 2.992 67 V HA 0.193 4.313 4.120 0.000 0.000 0.250 67 V C 2.045 178.108 176.094 -0.051 0.000 1.090 67 V CA 1.486 63.761 62.300 -0.041 0.000 1.101 67 V CB -0.460 31.338 31.823 -0.042 0.000 0.743 67 V HN 0.748 nan 8.190 nan 0.000 0.468 68 G N -0.862 107.845 108.800 -0.155 0.000 2.848 68 G HA2 -0.019 3.941 3.960 0.000 0.000 0.208 68 G HA3 -0.019 3.941 3.960 0.000 0.000 0.208 68 G C 0.587 175.401 174.900 -0.143 0.000 1.152 68 G CA 0.116 45.108 45.100 -0.180 0.000 0.789 68 G HN 0.502 nan 8.290 nan 0.000 0.531 69 H N -0.202 118.930 119.070 0.104 0.000 2.570 69 H HA 0.500 5.056 4.556 0.000 0.000 0.342 69 H C 0.002 175.380 175.328 0.083 0.000 1.245 69 H CA -0.387 55.708 56.048 0.079 0.000 1.318 69 H CB 1.123 30.952 29.762 0.111 0.000 1.694 69 H HN -0.000 nan 8.280 nan 0.000 0.592 70 K N 0.391 120.859 120.400 0.113 0.000 2.168 70 K HA 0.287 4.607 4.320 0.000 0.000 0.239 70 K C 1.510 178.122 176.600 0.021 0.000 0.999 70 K CA -0.749 55.572 56.287 0.057 0.000 0.900 70 K CB 1.611 34.114 32.500 0.005 0.000 1.111 70 K HN 0.264 nan 8.250 nan 0.000 0.452 71 L N 0.782 122.060 121.223 0.093 0.000 2.027 71 L HA -0.141 4.199 4.340 0.000 0.000 0.206 71 L C 2.300 179.193 176.870 0.038 0.000 1.074 71 L CA 1.712 56.653 54.840 0.169 0.000 0.745 71 L CB -0.673 41.458 42.059 0.121 0.000 0.898 71 L HN 0.999 nan 8.230 nan 0.000 0.433 72 G N -0.579 108.202 108.800 -0.032 0.000 2.469 72 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 72 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 72 G C 1.332 176.121 174.900 -0.185 0.000 1.136 72 G CA 0.549 45.611 45.100 -0.063 0.000 0.759 72 G HN 0.420 nan 8.290 nan 0.000 0.562 73 E N -0.626 119.335 120.200 -0.399 0.000 2.510 73 E HA -0.019 4.331 4.350 0.000 0.000 0.202 73 E C 1.017 177.103 176.600 -0.856 0.000 1.072 73 E CA 0.313 56.316 56.400 -0.660 0.000 0.883 73 E CB -0.126 29.053 29.700 -0.868 0.000 0.818 73 E HN 0.706 nan 8.360 nan 0.000 0.548 74 F N -1.036 118.909 119.950 -0.009 0.000 2.728 74 F HA 0.300 4.827 4.527 0.000 0.000 0.314 74 F C 0.705 176.501 175.800 -0.008 0.000 1.094 74 F CA -0.547 57.451 58.000 -0.004 0.000 1.217 74 F CB 0.893 39.900 39.000 0.011 0.000 1.056 74 F HN -0.174 nan 8.300 nan 0.000 0.577 75 A N 3.023 125.888 122.820 0.074 0.000 2.412 75 A HA 0.484 4.804 4.320 0.000 0.000 0.334 75 A C -2.461 175.121 177.584 -0.005 0.000 1.419 75 A CA -1.523 50.537 52.037 0.037 0.000 0.930 75 A CB -0.457 18.555 19.000 0.020 0.000 1.149 75 A HN -0.105 nan 8.150 nan 0.000 0.515 76 P HA 0.202 nan 4.420 nan 0.000 0.276 76 P C 0.362 177.650 177.300 -0.021 0.000 1.235 76 P CA 0.131 63.224 63.100 -0.012 0.000 0.772 76 P CB 1.543 33.245 31.700 0.003 0.000 0.871 77 T N 2.138 116.680 114.554 -0.020 0.000 2.925 77 T HA 0.054 4.404 4.350 0.000 0.000 0.245 77 T C 0.784 175.480 174.700 -0.007 0.000 1.025 77 T CA 0.380 62.467 62.100 -0.021 0.000 1.149 77 T CB -0.082 68.779 68.868 -0.010 0.000 0.866 77 T HN 0.402 nan 8.240 nan 0.000 0.437 78 R N 3.026 123.528 120.500 0.003 0.000 2.399 78 R HA 0.273 4.613 4.340 0.000 0.000 0.324 78 R C -0.433 175.899 176.300 0.053 0.000 1.030 78 R CA 0.048 56.164 56.100 0.026 0.000 0.984 78 R CB -0.063 30.246 30.300 0.015 0.000 0.961 78 R HN 0.179 nan 8.270 nan 0.000 0.433 79 T N 3.448 118.037 114.554 0.060 0.000 2.869 79 T HA 0.201 4.551 4.350 0.000 0.000 0.295 79 T C -0.718 174.071 174.700 0.148 0.000 0.987 79 T CA -0.005 62.137 62.100 0.069 0.000 1.109 79 T CB 0.397 69.283 68.868 0.030 0.000 0.932 79 T HN 0.443 nan 8.240 nan 0.000 0.518 80 Y N 2.398 122.693 120.300 -0.009 0.000 2.625 80 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 80 Y C 0.193 176.090 175.900 -0.006 0.000 1.123 80 Y CA -1.178 56.918 58.100 -0.007 0.000 1.046 80 Y CB 1.314 39.769 38.460 -0.007 0.000 1.299 80 Y HN 0.881 nan 8.280 nan 0.000 0.464 81 R N 0.000 119.907 120.500 -0.989 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.733 56.100 -0.612 0.000 0.921 81 R CB 0.000 30.158 30.300 -0.237 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535