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 1yl3_1_S DATA FIRST_RESID 2 DATA SEQUENCE EAKAIARYVR ISPRKVRLVV DLIRGKSLEE ARNILRYTNK RGAYFVAKVL DATA SEQUENCE ESAAANAVNN HDXLEDRLYV KAAYVDEGPA LKRVLPRARG RADIIKKRTS DATA SEQUENCE HITVILGEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.683 176.600 0.139 0.000 1.382 2 E CA 0.000 56.433 56.400 0.054 0.000 0.976 2 E CB 0.000 29.709 29.700 0.016 0.000 0.812 3 A N 1.225 124.083 122.820 0.063 0.000 2.594 3 A HA 0.848 5.168 4.320 0.000 0.000 0.291 3 A C -1.324 176.200 177.584 -0.100 0.000 1.105 3 A CA -0.834 51.203 52.037 -0.000 0.000 0.694 3 A CB 1.930 20.687 19.000 -0.405 0.000 1.291 3 A HN 0.519 nan 8.150 nan 0.000 0.410 4 K N -0.733 119.598 120.400 -0.115 0.000 2.399 4 K HA 0.805 5.125 4.320 0.000 0.000 0.260 4 K C -0.916 175.629 176.600 -0.092 0.000 1.049 4 K CA -0.601 55.635 56.287 -0.084 0.000 0.890 4 K CB 2.546 35.031 32.500 -0.025 0.000 1.430 4 K HN 0.983 nan 8.250 nan 0.000 0.459 5 A N 1.443 124.226 122.820 -0.062 0.000 2.291 5 A HA 0.708 5.028 4.320 0.000 0.000 0.311 5 A C -1.180 176.376 177.584 -0.047 0.000 1.224 5 A CA -0.518 51.481 52.037 -0.063 0.000 0.821 5 A CB 0.170 19.133 19.000 -0.062 0.000 1.172 5 A HN 0.666 nan 8.150 nan 0.000 0.494 6 I N 1.808 122.341 120.570 -0.061 0.000 2.644 6 I HA 0.689 4.859 4.170 0.000 0.000 0.291 6 I C -0.753 175.317 176.117 -0.077 0.000 1.180 6 I CA -0.459 60.799 61.300 -0.070 0.000 1.040 6 I CB 2.014 39.970 38.000 -0.072 0.000 1.255 6 I HN 0.792 nan 8.210 nan 0.000 0.422 7 A N 7.699 130.477 122.820 -0.071 0.000 2.429 7 A HA 0.650 4.970 4.320 0.000 0.000 0.289 7 A C -0.943 176.651 177.584 0.016 0.000 1.043 7 A CA -0.627 51.375 52.037 -0.058 0.000 0.722 7 A CB 1.675 20.611 19.000 -0.107 0.000 1.243 7 A HN 0.833 nan 8.150 nan 0.000 0.415 8 R N 1.127 121.670 120.500 0.071 0.000 2.601 8 R HA 0.478 4.818 4.340 0.000 0.000 0.220 8 R C -0.354 176.107 176.300 0.267 0.000 1.329 8 R CA -0.477 55.781 56.100 0.264 0.000 1.043 8 R CB 0.110 30.622 30.300 0.353 0.000 1.807 8 R HN 0.827 nan 8.270 nan 0.000 0.537 9 Y N -1.395 118.937 120.300 0.054 0.000 3.515 9 Y HA -0.200 4.350 4.550 0.000 0.000 0.214 9 Y C -0.473 175.436 175.900 0.015 0.000 1.166 9 Y CA 0.070 58.181 58.100 0.017 0.000 1.435 9 Y CB -2.003 36.466 38.460 0.014 0.000 1.414 9 Y HN 0.115 nan 8.280 nan 0.000 0.608 10 V N 1.069 121.063 119.914 0.132 0.000 2.649 10 V HA 0.212 4.332 4.120 0.000 0.000 0.292 10 V C 1.177 177.359 176.094 0.146 0.000 1.055 10 V CA -0.833 61.533 62.300 0.110 0.000 1.023 10 V CB 1.579 33.452 31.823 0.082 0.000 0.992 10 V HN 0.057 nan 8.190 nan 0.000 0.480 11 R N 4.410 125.050 120.500 0.233 0.000 4.141 11 R HA 0.516 4.856 4.340 0.000 0.000 0.281 11 R C -0.626 175.750 176.300 0.128 0.000 1.608 11 R CA 0.105 56.291 56.100 0.143 0.000 1.426 11 R CB -0.704 29.667 30.300 0.118 0.000 1.432 11 R HN 0.599 nan 8.270 nan 0.000 0.708 12 I N -0.777 119.871 120.570 0.130 0.000 3.095 12 I HA 0.100 4.270 4.170 0.000 0.000 0.310 12 I C 0.244 176.390 176.117 0.047 0.000 1.196 12 I CA -1.151 60.201 61.300 0.085 0.000 0.985 12 I CB 2.097 40.172 38.000 0.125 0.000 1.250 12 I HN 0.047 nan 8.210 nan 0.000 0.446 13 S N 4.669 120.382 115.700 0.022 0.000 3.452 13 S HA -0.026 4.444 4.470 0.000 0.000 0.410 13 S C -1.838 172.775 174.600 0.022 0.000 1.076 13 S CA -0.454 57.754 58.200 0.013 0.000 1.538 13 S CB -0.171 63.033 63.200 0.007 0.000 1.006 13 S HN 0.331 nan 8.310 nan 0.000 0.576 14 P HA -0.202 nan 4.420 nan 0.000 0.212 14 P C 1.635 178.949 177.300 0.023 0.000 1.174 14 P CA 1.655 64.762 63.100 0.012 0.000 0.934 14 P CB 0.016 31.713 31.700 -0.006 0.000 0.791 15 R N 0.066 120.576 120.500 0.017 0.000 2.223 15 R HA -0.236 4.104 4.340 0.000 0.000 0.229 15 R C 2.273 178.589 176.300 0.026 0.000 1.105 15 R CA 2.367 58.480 56.100 0.021 0.000 0.880 15 R CB -1.044 29.264 30.300 0.014 0.000 0.853 15 R HN 0.199 nan 8.270 nan 0.000 0.429 16 K N 0.234 120.646 120.400 0.021 0.000 2.077 16 K HA -0.221 4.099 4.320 0.000 0.000 0.213 16 K C 2.137 178.758 176.600 0.037 0.000 1.051 16 K CA 2.061 58.361 56.287 0.023 0.000 0.929 16 K CB -0.571 31.937 32.500 0.013 0.000 0.715 16 K HN 0.037 nan 8.250 nan 0.000 0.451 17 V N 1.316 121.257 119.914 0.045 0.000 2.250 17 V HA -0.336 3.784 4.120 0.000 0.000 0.250 17 V C 2.372 178.503 176.094 0.063 0.000 1.060 17 V CA 2.003 64.344 62.300 0.067 0.000 1.030 17 V CB -0.554 31.315 31.823 0.078 0.000 0.643 17 V HN 0.314 nan 8.190 nan 0.000 0.445 18 R N -0.681 119.851 120.500 0.053 0.000 2.115 18 R HA -0.200 4.140 4.340 0.000 0.000 0.239 18 R C 2.365 178.696 176.300 0.053 0.000 1.133 18 R CA 2.010 58.143 56.100 0.055 0.000 0.935 18 R CB -0.631 29.699 30.300 0.050 0.000 0.853 18 R HN 0.404 nan 8.270 nan 0.000 0.433 19 L N 0.264 121.513 121.223 0.044 0.000 2.021 19 L HA -0.291 4.049 4.340 0.000 0.000 0.215 19 L C 2.415 179.313 176.870 0.047 0.000 1.074 19 L CA 1.377 56.242 54.840 0.041 0.000 0.760 19 L CB -0.518 41.561 42.059 0.033 0.000 0.889 19 L HN 0.148 nan 8.230 nan 0.000 0.433 20 V N -0.158 119.787 119.914 0.051 0.000 2.222 20 V HA -0.367 3.753 4.120 0.000 0.000 0.252 20 V C 2.483 178.612 176.094 0.058 0.000 1.060 20 V CA 2.373 64.707 62.300 0.058 0.000 1.027 20 V CB -0.584 31.282 31.823 0.071 0.000 0.644 20 V HN 0.518 nan 8.190 nan 0.000 0.448 21 V N -1.043 118.909 119.914 0.063 0.000 2.295 21 V HA -0.275 3.845 4.120 0.000 0.000 0.246 21 V C 2.096 178.226 176.094 0.060 0.000 1.049 21 V CA 2.678 65.016 62.300 0.064 0.000 1.024 21 V CB -1.198 30.669 31.823 0.074 0.000 0.648 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 D N 0.194 120.630 120.400 0.060 0.000 2.218 22 D HA -0.228 4.412 4.640 0.000 0.000 0.194 22 D C 1.930 178.259 176.300 0.047 0.000 1.007 22 D CA 2.303 56.336 54.000 0.054 0.000 0.879 22 D CB -0.284 40.545 40.800 0.048 0.000 0.918 22 D HN 0.576 nan 8.370 nan 0.000 0.449 23 L N 0.186 121.437 121.223 0.046 0.000 2.084 23 L HA 0.020 4.360 4.340 0.000 0.000 0.202 23 L C 2.129 179.025 176.870 0.043 0.000 1.074 23 L CA 0.572 55.438 54.840 0.042 0.000 0.757 23 L CB -0.173 41.910 42.059 0.040 0.000 0.918 23 L HN 0.075 nan 8.230 nan 0.000 0.444 24 I N -1.815 118.781 120.570 0.045 0.000 2.657 24 I HA -0.182 3.988 4.170 0.000 0.000 0.261 24 I C 1.541 177.687 176.117 0.048 0.000 1.212 24 I CA 0.044 61.369 61.300 0.042 0.000 1.453 24 I CB -0.853 37.169 38.000 0.037 0.000 1.092 24 I HN 0.217 nan 8.210 nan 0.000 0.452 25 R N 1.926 122.457 120.500 0.052 0.000 2.395 25 R HA -0.199 4.141 4.340 0.000 0.000 0.379 25 R C 0.992 177.340 176.300 0.081 0.000 0.944 25 R CA 1.339 57.475 56.100 0.060 0.000 1.169 25 R CB -0.321 30.011 30.300 0.054 0.000 0.855 25 R HN 0.527 nan 8.270 nan 0.000 0.445 26 G N 2.168 111.023 108.800 0.091 0.000 2.424 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.291 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.291 26 G C -0.535 174.448 174.900 0.137 0.000 0.712 26 G CA 0.866 46.051 45.100 0.142 0.000 1.874 26 G HN 0.422 nan 8.290 nan 0.000 0.434 27 K N 0.471 120.984 120.400 0.188 0.000 2.617 27 K HA 0.361 4.681 4.320 0.000 0.000 0.293 27 K C -0.012 176.705 176.600 0.196 0.000 1.034 27 K CA -0.849 55.522 56.287 0.140 0.000 0.884 27 K CB 1.099 33.645 32.500 0.076 0.000 1.541 27 K HN 0.305 nan 8.250 nan 0.000 0.409 28 S N 1.218 116.994 115.700 0.128 0.000 2.573 28 S HA -0.064 4.406 4.470 0.000 0.000 0.297 28 S C 1.079 175.739 174.600 0.100 0.000 1.280 28 S CA -0.364 57.911 58.200 0.125 0.000 1.061 28 S CB 0.236 63.472 63.200 0.059 0.000 0.812 28 S HN 0.573 nan 8.310 nan 0.000 0.500 29 L N 4.275 125.557 121.223 0.098 0.000 1.899 29 L HA -0.032 4.308 4.340 0.000 0.000 0.223 29 L C 2.444 179.326 176.870 0.019 0.000 1.088 29 L CA 2.552 57.414 54.840 0.037 0.000 0.788 29 L CB -2.067 40.006 42.059 0.023 0.000 0.889 29 L HN 1.107 nan 8.230 nan 0.000 0.431 30 E N -0.136 120.071 120.200 0.012 0.000 2.242 30 E HA -0.425 3.925 4.350 0.000 0.000 0.247 30 E C 1.915 178.511 176.600 -0.008 0.000 1.056 30 E CA 2.677 59.075 56.400 -0.004 0.000 0.999 30 E CB -0.821 28.879 29.700 0.000 0.000 0.891 30 E HN 0.644 nan 8.360 nan 0.000 0.512 31 E N 0.592 120.794 120.200 0.003 0.000 2.110 31 E HA -0.326 4.024 4.350 0.000 0.000 0.225 31 E C 2.044 178.645 176.600 0.000 0.000 1.063 31 E CA 2.156 58.557 56.400 0.002 0.000 0.906 31 E CB -0.533 29.177 29.700 0.016 0.000 0.795 31 E HN 0.435 nan 8.360 nan 0.000 0.479 32 A N 1.123 123.951 122.820 0.014 0.000 1.948 32 A HA -0.250 4.070 4.320 0.000 0.000 0.220 32 A C 2.213 179.794 177.584 -0.005 0.000 1.177 32 A CA 2.024 54.070 52.037 0.014 0.000 0.636 32 A CB -0.681 18.335 19.000 0.026 0.000 0.815 32 A HN 0.392 nan 8.150 nan 0.000 0.449 33 R N -0.592 119.898 120.500 -0.016 0.000 2.112 33 R HA -0.223 4.117 4.340 0.000 0.000 0.242 33 R C 2.055 178.318 176.300 -0.062 0.000 1.137 33 R CA 1.814 57.892 56.100 -0.036 0.000 0.944 33 R CB -0.627 29.649 30.300 -0.040 0.000 0.857 33 R HN 0.573 nan 8.270 nan 0.000 0.435 34 N N 0.434 119.090 118.700 -0.073 0.000 2.205 34 N HA -0.091 4.649 4.740 0.000 0.000 0.186 34 N C 1.667 177.121 175.510 -0.094 0.000 1.015 34 N CA 1.002 53.976 53.050 -0.126 0.000 0.862 34 N CB -0.075 38.345 38.487 -0.111 0.000 0.986 34 N HN 0.186 nan 8.380 nan 0.000 0.429 35 I N 0.140 120.691 120.570 -0.031 0.000 2.127 35 I HA -0.315 3.855 4.170 0.000 0.000 0.241 35 I C 1.841 177.971 176.117 0.023 0.000 1.075 35 I CA 1.121 62.427 61.300 0.009 0.000 1.334 35 I CB -0.397 37.616 38.000 0.022 0.000 1.040 35 I HN 0.174 nan 8.210 nan 0.000 0.405 36 L N 0.102 121.332 121.223 0.012 0.000 2.083 36 L HA -0.205 4.135 4.340 0.000 0.000 0.209 36 L C 2.767 179.658 176.870 0.036 0.000 1.083 36 L CA 1.102 55.962 54.840 0.033 0.000 0.752 36 L CB -0.651 41.421 42.059 0.021 0.000 0.899 36 L HN 0.247 nan 8.230 nan 0.000 0.433 37 R N -0.031 120.449 120.500 -0.034 0.000 2.154 37 R HA -0.248 4.092 4.340 0.000 0.000 0.236 37 R C 1.713 178.059 176.300 0.077 0.000 1.121 37 R CA 2.226 58.262 56.100 -0.106 0.000 0.915 37 R CB -0.277 29.805 30.300 -0.362 0.000 0.856 37 R HN 0.231 nan 8.270 nan 0.000 0.431 38 Y N -0.037 120.278 120.300 0.025 0.000 2.485 38 Y HA 0.206 4.756 4.550 0.000 0.000 0.260 38 Y C 0.394 176.308 175.900 0.024 0.000 1.173 38 Y CA -0.191 57.924 58.100 0.024 0.000 1.252 38 Y CB -0.212 38.259 38.460 0.019 0.000 1.123 38 Y HN 0.073 nan 8.280 nan 0.000 0.524 39 T N 0.569 115.230 114.554 0.178 0.000 2.918 39 T HA 0.074 4.424 4.350 0.000 0.000 0.302 39 T C 1.057 175.815 174.700 0.096 0.000 1.045 39 T CA -0.048 62.120 62.100 0.113 0.000 1.114 39 T CB 0.674 69.593 68.868 0.084 0.000 0.965 39 T HN 0.424 nan 8.240 nan 0.000 0.540 40 N N 2.379 121.118 118.700 0.064 0.000 2.062 40 N HA 0.046 4.786 4.740 0.000 0.000 0.221 40 N C -0.218 175.314 175.510 0.037 0.000 1.230 40 N CA 0.601 53.676 53.050 0.043 0.000 0.958 40 N CB -0.155 38.347 38.487 0.025 0.000 1.021 40 N HN 0.632 nan 8.380 nan 0.000 0.400 41 K N 0.267 120.679 120.400 0.020 0.000 2.432 41 K HA -0.263 4.057 4.320 0.000 0.000 0.246 41 K C 0.351 176.953 176.600 0.003 0.000 1.086 41 K CA 0.792 57.083 56.287 0.007 0.000 1.091 41 K CB -0.118 32.387 32.500 0.009 0.000 0.700 41 K HN 0.410 nan 8.250 nan 0.000 0.422 42 R N 0.098 120.580 120.500 -0.029 0.000 3.073 42 R HA 0.089 4.429 4.340 0.000 0.000 0.290 42 R C 1.518 177.802 176.300 -0.028 0.000 1.130 42 R CA 1.200 57.259 56.100 -0.069 0.000 1.186 42 R CB -0.397 29.825 30.300 -0.130 0.000 1.166 42 R HN 0.775 nan 8.270 nan 0.000 0.563 43 G N -0.121 108.634 108.800 -0.075 0.000 3.163 43 G HA2 -0.487 3.473 3.960 0.000 0.000 0.227 43 G HA3 -0.487 3.473 3.960 0.000 0.000 0.227 43 G C 1.204 176.219 174.900 0.192 0.000 1.300 43 G CA 1.183 46.326 45.100 0.071 0.000 0.867 43 G HN 1.042 nan 8.290 nan 0.000 0.533 44 A N 0.037 122.936 122.820 0.133 0.000 1.942 44 A HA -0.263 4.057 4.320 0.000 0.000 0.227 44 A C 2.037 179.742 177.584 0.202 0.000 1.445 44 A CA 3.079 55.201 52.037 0.141 0.000 0.704 44 A CB -1.210 17.860 19.000 0.117 0.000 0.841 44 A HN 1.787 nan 8.150 nan 0.000 0.495 45 Y N -1.145 119.203 120.300 0.080 0.000 2.044 45 Y HA -0.243 4.307 4.550 0.000 0.000 0.264 45 Y C 2.101 178.141 175.900 0.233 0.000 1.111 45 Y CA 2.240 60.413 58.100 0.121 0.000 1.088 45 Y CB -0.745 37.761 38.460 0.078 0.000 0.981 45 Y HN 0.279 nan 8.280 nan 0.000 0.478 46 F N 0.240 120.474 119.950 0.474 0.000 2.064 46 F HA -0.386 4.141 4.527 0.000 0.000 0.293 46 F C 2.467 178.299 175.800 0.054 0.000 1.086 46 F CA 1.766 59.917 58.000 0.251 0.000 1.242 46 F CB -1.567 37.566 39.000 0.222 0.000 0.970 46 F HN 0.083 nan 8.300 nan 0.000 0.494 47 V N -0.171 119.895 119.914 0.254 0.000 2.223 47 V HA -0.331 3.789 4.120 0.000 0.000 0.244 47 V C 2.624 178.739 176.094 0.035 0.000 1.045 47 V CA 2.123 64.491 62.300 0.113 0.000 1.000 47 V CB -1.510 30.381 31.823 0.114 0.000 0.635 47 V HN 0.411 nan 8.190 nan 0.000 0.445 48 A N 0.157 122.990 122.820 0.023 0.000 1.958 48 A HA -0.349 3.971 4.320 0.000 0.000 0.221 48 A C 2.320 179.852 177.584 -0.087 0.000 1.178 48 A CA 2.532 54.548 52.037 -0.036 0.000 0.642 48 A CB -0.653 18.319 19.000 -0.046 0.000 0.816 48 A HN 0.503 nan 8.150 nan 0.000 0.453 49 K N 0.258 120.578 120.400 -0.134 0.000 1.991 49 K HA -0.144 4.176 4.320 0.000 0.000 0.212 49 K C 1.885 178.418 176.600 -0.111 0.000 1.049 49 K CA 2.263 58.450 56.287 -0.166 0.000 0.932 49 K CB -1.053 31.322 32.500 -0.208 0.000 0.717 49 K HN 0.275 nan 8.250 nan 0.000 0.441 50 V N 2.010 121.871 119.914 -0.088 0.000 2.250 50 V HA -0.312 3.808 4.120 0.000 0.000 0.253 50 V C 2.718 178.772 176.094 -0.067 0.000 1.065 50 V CA 1.937 64.193 62.300 -0.074 0.000 1.039 50 V CB -0.623 31.173 31.823 -0.045 0.000 0.647 50 V HN 0.185 nan 8.190 nan 0.000 0.446 51 L N -0.145 121.045 121.223 -0.055 0.000 1.955 51 L HA -0.168 4.172 4.340 0.000 0.000 0.213 51 L C 2.590 179.418 176.870 -0.069 0.000 1.072 51 L CA 1.863 56.669 54.840 -0.056 0.000 0.755 51 L CB -1.373 40.659 42.059 -0.044 0.000 0.888 51 L HN 0.307 nan 8.230 nan 0.000 0.432 52 E N -0.078 120.078 120.200 -0.074 0.000 2.095 52 E HA -0.250 4.100 4.350 0.000 0.000 0.212 52 E C 2.252 178.805 176.600 -0.077 0.000 1.044 52 E CA 1.907 58.262 56.400 -0.075 0.000 0.857 52 E CB -0.780 28.869 29.700 -0.085 0.000 0.764 52 E HN 0.473 nan 8.360 nan 0.000 0.462 53 S N 1.127 116.777 115.700 -0.084 0.000 2.359 53 S HA -0.185 4.285 4.470 0.000 0.000 0.224 53 S C 2.093 176.635 174.600 -0.097 0.000 1.035 53 S CA 1.322 59.471 58.200 -0.086 0.000 1.018 53 S CB -0.445 62.702 63.200 -0.088 0.000 0.876 53 S HN 0.478 nan 8.310 nan 0.000 0.448 54 A N 1.947 124.708 122.820 -0.097 0.000 1.859 54 A HA -0.054 4.266 4.320 0.000 0.000 0.217 54 A C 2.423 179.934 177.584 -0.123 0.000 1.198 54 A CA 2.126 54.096 52.037 -0.113 0.000 0.629 54 A CB -1.352 17.592 19.000 -0.094 0.000 0.830 54 A HN 0.578 nan 8.150 nan 0.000 0.446 55 A N -0.680 122.082 122.820 -0.097 0.000 1.930 55 A HA 0.250 4.570 4.320 0.000 0.000 0.217 55 A C 2.490 180.025 177.584 -0.081 0.000 1.175 55 A CA 1.928 53.914 52.037 -0.085 0.000 0.627 55 A CB -0.989 17.974 19.000 -0.063 0.000 0.815 55 A HN 1.101 nan 8.150 nan 0.000 0.443 56 A N 0.825 123.598 122.820 -0.079 0.000 1.851 56 A HA -0.277 4.043 4.320 0.000 0.000 0.216 56 A C 1.978 179.512 177.584 -0.083 0.000 1.195 56 A CA 2.308 54.304 52.037 -0.068 0.000 0.622 56 A CB -0.930 18.032 19.000 -0.063 0.000 0.831 56 A HN 0.619 nan 8.150 nan 0.000 0.444 57 N N 0.255 118.883 118.700 -0.121 0.000 2.036 57 N HA -0.217 4.523 4.740 0.000 0.000 0.199 57 N C 1.706 177.083 175.510 -0.222 0.000 1.036 57 N CA 2.816 55.755 53.050 -0.185 0.000 0.870 57 N CB -0.595 37.745 38.487 -0.246 0.000 1.055 57 N HN 0.474 nan 8.380 nan 0.000 0.436 58 A N 0.092 122.779 122.820 -0.221 0.000 1.885 58 A HA -0.203 4.117 4.320 0.000 0.000 0.215 58 A C 2.494 180.062 177.584 -0.028 0.000 1.255 58 A CA 2.606 54.559 52.037 -0.139 0.000 0.692 58 A CB -1.405 17.532 19.000 -0.106 0.000 0.842 58 A HN 0.232 nan 8.150 nan 0.000 0.465 59 V N 0.683 120.584 119.914 -0.022 0.000 2.809 59 V HA -0.180 3.940 4.120 0.000 0.000 0.256 59 V C 2.196 178.296 176.094 0.010 0.000 1.080 59 V CA 1.859 64.162 62.300 0.004 0.000 1.102 59 V CB -1.076 30.746 31.823 -0.002 0.000 0.705 59 V HN 0.562 nan 8.190 nan 0.000 0.475 60 N N 1.524 120.223 118.700 -0.002 0.000 2.039 60 N HA -0.095 4.645 4.740 0.000 0.000 0.193 60 N C 1.124 176.654 175.510 0.034 0.000 1.044 60 N CA 1.696 54.749 53.050 0.006 0.000 0.847 60 N CB -0.289 38.193 38.487 -0.008 0.000 1.030 60 N HN 0.518 nan 8.380 nan 0.000 0.422 61 N N -1.206 117.536 118.700 0.070 0.000 2.184 61 N HA 0.093 4.833 4.740 0.000 0.000 0.234 61 N C 0.067 175.718 175.510 0.236 0.000 1.282 61 N CA -0.014 53.113 53.050 0.127 0.000 0.877 61 N CB 0.546 39.106 38.487 0.121 0.000 1.184 61 N HN 0.443 nan 8.380 nan 0.000 0.510 62 H N 0.133 119.193 119.070 -0.016 0.000 3.440 62 H HA 0.107 4.663 4.556 0.000 0.000 0.259 62 H C -0.655 174.665 175.328 -0.013 0.000 1.120 62 H CA -0.419 55.619 56.048 -0.016 0.000 1.191 62 H CB 1.369 31.119 29.762 -0.021 0.000 1.537 62 H HN -0.005 nan 8.280 nan 0.000 0.547 66 E N 1.379 121.587 120.200 0.013 0.000 2.424 66 E HA -0.385 3.965 4.350 0.000 0.000 0.227 66 E C 1.051 177.661 176.600 0.017 0.000 0.859 66 E CA 2.901 59.306 56.400 0.008 0.000 0.971 66 E CB -0.061 29.640 29.700 0.002 0.000 1.027 66 E HN 0.889 nan 8.360 nan 0.000 0.536 67 D N -0.233 120.177 120.400 0.015 0.000 2.347 67 D HA -0.231 4.409 4.640 0.000 0.000 0.208 67 D C 1.797 178.122 176.300 0.043 0.000 0.994 67 D CA 1.903 55.917 54.000 0.023 0.000 0.924 67 D CB -0.308 40.501 40.800 0.015 0.000 0.892 67 D HN 0.244 nan 8.370 nan 0.000 0.471 68 R N -0.486 120.045 120.500 0.051 0.000 2.307 68 R HA 0.154 4.494 4.340 0.000 0.000 0.199 68 R C 0.358 176.749 176.300 0.151 0.000 1.000 68 R CA -0.011 56.133 56.100 0.074 0.000 1.023 68 R CB -0.060 30.276 30.300 0.059 0.000 0.908 68 R HN 0.357 nan 8.270 nan 0.000 0.473 69 L N 1.217 122.515 121.223 0.125 0.000 2.417 69 L HA 0.211 4.551 4.340 0.000 0.000 0.268 69 L C -0.022 176.964 176.870 0.194 0.000 1.158 69 L CA -0.396 54.522 54.840 0.130 0.000 0.819 69 L CB 0.014 42.077 42.059 0.006 0.000 1.112 69 L HN 0.002 nan 8.230 nan 0.000 0.458 70 Y N -0.037 120.259 120.300 -0.005 0.000 2.900 70 Y HA 0.690 5.240 4.550 0.000 0.000 0.318 70 Y C -0.760 175.138 175.900 -0.003 0.000 1.457 70 Y CA -1.804 56.293 58.100 -0.005 0.000 1.082 70 Y CB 0.407 38.865 38.460 -0.003 0.000 1.419 70 Y HN 0.201 nan 8.280 nan 0.000 0.459 71 V N 0.408 120.176 119.914 -0.244 0.000 2.432 71 V HA 0.444 4.564 4.120 0.000 0.000 0.275 71 V C 0.651 176.550 176.094 -0.325 0.000 1.043 71 V CA -0.637 61.490 62.300 -0.288 0.000 0.925 71 V CB 1.307 33.104 31.823 -0.043 0.000 0.985 71 V HN 0.977 nan 8.190 nan 0.000 0.466 72 K N 2.357 122.510 120.400 -0.411 0.000 2.379 72 K HA 0.551 4.871 4.320 0.000 0.000 0.194 72 K C 0.355 176.969 176.600 0.024 0.000 1.031 72 K CA 0.880 57.135 56.287 -0.053 0.000 1.037 72 K CB 0.570 33.012 32.500 -0.096 0.000 0.824 72 K HN 1.083 nan 8.250 nan 0.000 0.516 73 A N -0.298 122.508 122.820 -0.024 0.000 2.522 73 A HA 0.615 4.935 4.320 0.000 0.000 0.294 73 A C -1.883 175.705 177.584 0.007 0.000 1.001 73 A CA -0.344 51.683 52.037 -0.017 0.000 0.642 73 A CB 0.749 19.702 19.000 -0.079 0.000 1.326 73 A HN 0.097 nan 8.150 nan 0.000 0.435 74 A N 0.379 123.230 122.820 0.052 0.000 2.540 74 A HA 0.872 5.192 4.320 0.000 0.000 0.297 74 A C -1.315 176.425 177.584 0.261 0.000 1.056 74 A CA -0.160 51.967 52.037 0.149 0.000 0.700 74 A CB 1.146 20.204 19.000 0.097 0.000 1.280 74 A HN 2.413 nan 8.150 nan 0.000 0.398 75 Y N -0.860 119.449 120.300 0.016 0.000 2.592 75 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 75 Y C -1.734 174.189 175.900 0.039 0.000 1.136 75 Y CA -2.036 56.080 58.100 0.028 0.000 1.042 75 Y CB 0.485 38.960 38.460 0.025 0.000 1.325 75 Y HN 0.831 nan 8.280 nan 0.000 0.457 76 V N 2.878 122.767 119.914 -0.041 0.000 2.769 76 V HA 0.655 4.775 4.120 0.000 0.000 0.312 76 V C -1.471 174.573 176.094 -0.084 0.000 1.061 76 V CA -0.436 61.801 62.300 -0.105 0.000 0.931 76 V CB 1.972 33.797 31.823 0.004 0.000 1.010 76 V HN 0.892 nan 8.190 nan 0.000 0.433 77 D N 3.284 123.658 120.400 -0.043 0.000 2.863 77 D HA 0.281 4.921 4.640 0.000 0.000 0.245 77 D C -0.533 175.775 176.300 0.013 0.000 1.211 77 D CA -0.274 53.751 54.000 0.042 0.000 0.888 77 D CB 2.281 43.149 40.800 0.113 0.000 1.483 77 D HN 0.702 nan 8.370 nan 0.000 0.533 78 E N 1.158 121.325 120.200 -0.054 0.000 2.390 78 E HA 0.472 4.822 4.350 0.000 0.000 0.261 78 E C -0.164 176.272 176.600 -0.272 0.000 1.076 78 E CA -0.223 56.090 56.400 -0.144 0.000 0.905 78 E CB 0.864 30.520 29.700 -0.074 0.000 0.984 78 E HN 0.553 nan 8.360 nan 0.000 0.427 79 G N 2.769 111.363 108.800 -0.344 0.000 3.198 79 G HA2 0.288 4.248 3.960 0.000 0.000 0.166 79 G HA3 0.288 4.248 3.960 0.000 0.000 0.166 79 G C -2.544 172.227 174.900 -0.216 0.000 1.134 79 G CA -0.614 44.278 45.100 -0.346 0.000 0.941 79 G HN 0.606 nan 8.290 nan 0.000 0.639 80 P HA 0.330 nan 4.420 nan 0.000 0.264 80 P C -0.251 176.943 177.300 -0.176 0.000 1.179 80 P CA 0.561 63.549 63.100 -0.187 0.000 0.763 80 P CB 0.982 32.512 31.700 -0.283 0.000 0.806 81 A N 3.638 126.380 122.820 -0.129 0.000 2.269 81 A HA 0.606 4.926 4.320 0.000 0.000 0.327 81 A C -0.452 177.073 177.584 -0.099 0.000 1.112 81 A CA -0.601 51.374 52.037 -0.103 0.000 0.865 81 A CB 0.568 19.525 19.000 -0.072 0.000 1.227 81 A HN 0.443 nan 8.150 nan 0.000 0.498 82 L N 1.387 122.564 121.223 -0.076 0.000 2.387 82 L HA 0.324 4.664 4.340 0.000 0.000 0.259 82 L C -0.059 176.784 176.870 -0.046 0.000 1.050 82 L CA -0.118 54.685 54.840 -0.062 0.000 0.922 82 L CB -0.078 41.949 42.059 -0.054 0.000 1.280 82 L HN 0.668 nan 8.230 nan 0.000 0.449 83 K N 2.389 122.764 120.400 -0.042 0.000 2.237 83 K HA 0.152 4.472 4.320 0.000 0.000 0.283 83 K C 0.146 176.730 176.600 -0.026 0.000 1.080 83 K CA -0.396 55.872 56.287 -0.032 0.000 0.965 83 K CB 0.494 32.976 32.500 -0.030 0.000 1.098 83 K HN 0.167 nan 8.250 nan 0.000 0.434 84 R N 2.043 122.529 120.500 -0.024 0.000 2.216 84 R HA 0.057 4.397 4.340 0.000 0.000 0.332 84 R C -0.513 175.777 176.300 -0.016 0.000 1.056 84 R CA -0.610 55.478 56.100 -0.020 0.000 0.901 84 R CB 0.575 30.863 30.300 -0.020 0.000 1.039 84 R HN 0.398 nan 8.270 nan 0.000 0.456 85 V N 4.279 124.184 119.914 -0.014 0.000 2.338 85 V HA 0.361 4.481 4.120 0.000 0.000 0.255 85 V C 0.248 176.336 176.094 -0.011 0.000 1.082 85 V CA -0.475 61.818 62.300 -0.012 0.000 0.951 85 V CB 0.159 31.975 31.823 -0.011 0.000 1.102 85 V HN 0.484 nan 8.190 nan 0.000 0.489 86 L N 4.851 126.068 121.223 -0.011 0.000 2.397 86 L HA 0.663 5.003 4.340 0.000 0.000 0.266 86 L C -1.965 174.900 176.870 -0.008 0.000 1.040 86 L CA -2.222 52.612 54.840 -0.010 0.000 0.800 86 L CB 2.201 44.254 42.059 -0.010 0.000 1.324 86 L HN 0.410 nan 8.230 nan 0.000 0.469 87 P HA -0.062 nan 4.420 nan 0.000 0.263 87 P C -0.707 176.590 177.300 -0.006 0.000 1.162 87 P CA 0.585 63.681 63.100 -0.007 0.000 0.758 87 P CB 0.276 31.972 31.700 -0.007 0.000 0.773 88 R N 2.428 122.924 120.500 -0.006 0.000 2.861 88 R HA 0.160 4.500 4.340 0.000 0.000 0.268 88 R C 1.046 177.343 176.300 -0.005 0.000 1.027 88 R CA 0.047 56.144 56.100 -0.005 0.000 1.163 88 R CB 0.104 30.401 30.300 -0.005 0.000 1.060 88 R HN 0.476 nan 8.270 nan 0.000 0.483 89 A N 2.522 125.339 122.820 -0.005 0.000 2.088 89 A HA -0.066 4.254 4.320 0.000 0.000 0.218 89 A C 0.075 177.656 177.584 -0.004 0.000 1.420 89 A CA 0.337 52.371 52.037 -0.005 0.000 1.371 89 A CB -0.793 18.205 19.000 -0.004 0.000 0.788 89 A HN 0.833 nan 8.150 nan 0.000 0.575 90 R N -2.460 118.038 120.500 -0.004 0.000 3.516 90 R HA -0.252 4.088 4.340 0.000 0.000 0.271 90 R C 0.896 177.194 176.300 -0.004 0.000 1.098 90 R CA 0.696 56.794 56.100 -0.004 0.000 0.732 90 R CB -2.229 28.069 30.300 -0.004 0.000 1.152 90 R HN 1.065 nan 8.270 nan 0.000 0.455 91 G N -0.692 108.106 108.800 -0.004 0.000 3.858 91 G HA2 0.057 4.017 3.960 0.000 0.000 0.114 91 G HA3 0.057 4.017 3.960 0.000 0.000 0.114 91 G C -0.822 174.076 174.900 -0.004 0.000 1.120 91 G CA -0.668 44.430 45.100 -0.004 0.000 1.226 91 G HN 0.087 nan 8.290 nan 0.000 0.471 92 R N 1.459 121.957 120.500 -0.004 0.000 2.295 92 R HA 0.672 5.012 4.340 0.000 0.000 0.324 92 R C 0.464 176.761 176.300 -0.005 0.000 0.968 92 R CA 0.073 56.171 56.100 -0.005 0.000 0.837 92 R CB 1.654 31.951 30.300 -0.004 0.000 1.133 92 R HN 0.616 nan 8.270 nan 0.000 0.450 93 A N 3.106 125.922 122.820 -0.006 0.000 2.645 93 A HA -0.081 4.239 4.320 0.000 0.000 0.233 93 A C -0.329 177.251 177.584 -0.007 0.000 1.100 93 A CA 0.519 52.552 52.037 -0.007 0.000 0.793 93 A CB 0.187 19.183 19.000 -0.007 0.000 1.028 93 A HN 0.687 nan 8.150 nan 0.000 0.516 94 D N 0.429 120.824 120.400 -0.008 0.000 2.890 94 D HA 0.473 5.113 4.640 0.000 0.000 0.233 94 D C -0.666 175.628 176.300 -0.010 0.000 1.306 94 D CA -0.066 53.929 54.000 -0.009 0.000 0.929 94 D CB 1.162 41.957 40.800 -0.008 0.000 1.512 94 D HN 0.415 nan 8.370 nan 0.000 0.568 95 I N 1.159 121.723 120.570 -0.011 0.000 2.924 95 I HA 0.518 4.688 4.170 0.000 0.000 0.316 95 I C -0.240 175.869 176.117 -0.014 0.000 1.014 95 I CA -1.218 60.074 61.300 -0.013 0.000 1.106 95 I CB 1.706 39.697 38.000 -0.015 0.000 1.311 95 I HN 0.334 nan 8.210 nan 0.000 0.502 96 I N 0.314 120.874 120.570 -0.016 0.000 2.644 96 I HA 0.430 4.600 4.170 0.000 0.000 0.291 96 I C -1.347 174.758 176.117 -0.021 0.000 1.180 96 I CA -0.715 60.575 61.300 -0.017 0.000 1.040 96 I CB 1.764 39.754 38.000 -0.016 0.000 1.255 96 I HN 0.297 nan 8.210 nan 0.000 0.422 97 K N 5.164 125.550 120.400 -0.024 0.000 2.253 97 K HA 0.458 4.778 4.320 0.000 0.000 0.277 97 K C -0.501 176.080 176.600 -0.032 0.000 1.053 97 K CA -0.813 55.456 56.287 -0.030 0.000 0.892 97 K CB 0.991 33.471 32.500 -0.034 0.000 1.102 97 K HN 0.399 nan 8.250 nan 0.000 0.469 98 K N 2.583 122.963 120.400 -0.034 0.000 2.355 98 K HA 0.174 4.494 4.320 0.000 0.000 0.270 98 K C -0.007 176.568 176.600 -0.042 0.000 1.003 98 K CA -0.157 56.111 56.287 -0.032 0.000 0.957 98 K CB 0.627 33.109 32.500 -0.030 0.000 0.939 98 K HN 0.374 nan 8.250 nan 0.000 0.482 99 R N 1.784 122.260 120.500 -0.040 0.000 2.320 99 R HA 0.141 4.481 4.340 0.000 0.000 0.319 99 R C -0.175 176.086 176.300 -0.065 0.000 0.969 99 R CA -0.512 55.554 56.100 -0.057 0.000 0.857 99 R CB 0.700 30.971 30.300 -0.048 0.000 1.160 99 R HN 0.759 nan 8.270 nan 0.000 0.491 100 T N -0.539 113.956 114.554 -0.098 0.000 2.939 100 T HA 0.158 4.508 4.350 0.000 0.000 0.319 100 T C 0.306 174.936 174.700 -0.117 0.000 1.082 100 T CA -0.110 61.929 62.100 -0.101 0.000 1.133 100 T CB 0.525 69.292 68.868 -0.168 0.000 1.019 100 T HN 0.318 nan 8.240 nan 0.000 0.548 101 S N 1.429 117.097 115.700 -0.053 0.000 2.526 101 S HA 0.392 4.862 4.470 0.000 0.000 0.293 101 S C -0.957 173.661 174.600 0.031 0.000 1.092 101 S CA -0.917 57.258 58.200 -0.042 0.000 0.980 101 S CB 0.933 64.146 63.200 0.022 0.000 1.048 101 S HN 0.755 nan 8.310 nan 0.000 0.483 102 H N 1.915 120.970 119.070 -0.024 0.000 2.652 102 H HA 0.427 4.983 4.556 0.000 0.000 0.298 102 H C -0.562 174.706 175.328 -0.100 0.000 1.076 102 H CA -0.444 55.566 56.048 -0.063 0.000 1.360 102 H CB 0.405 30.102 29.762 -0.109 0.000 1.421 102 H HN 0.450 nan 8.280 nan 0.000 0.464 103 I N 4.033 124.617 120.570 0.024 0.000 2.355 103 I HA 0.130 4.300 4.170 0.000 0.000 0.288 103 I C -0.295 175.771 176.117 -0.084 0.000 0.999 103 I CA -0.353 60.928 61.300 -0.032 0.000 1.163 103 I CB 0.865 38.859 38.000 -0.009 0.000 1.316 103 I HN 0.520 nan 8.210 nan 0.000 0.454 104 T N 4.545 119.028 114.554 -0.118 0.000 2.879 104 T HA 0.721 5.071 4.350 0.000 0.000 0.290 104 T C -0.553 174.224 174.700 0.128 0.000 0.993 104 T CA -0.741 61.341 62.100 -0.030 0.000 0.975 104 T CB 1.680 70.510 68.868 -0.064 0.000 0.981 104 T HN 0.299 nan 8.240 nan 0.000 0.439 105 V N 0.183 120.150 119.914 0.088 0.000 2.888 105 V HA 0.683 4.803 4.120 0.000 0.000 0.309 105 V C -0.711 175.389 176.094 0.009 0.000 1.114 105 V CA -1.320 61.019 62.300 0.065 0.000 0.940 105 V CB 1.677 33.512 31.823 0.020 0.000 1.021 105 V HN 0.992 nan 8.190 nan 0.000 0.426 106 I N 4.256 124.810 120.570 -0.026 0.000 2.315 106 I HA 0.396 4.566 4.170 0.000 0.000 0.291 106 I C -0.398 175.609 176.117 -0.182 0.000 1.006 106 I CA -0.380 60.866 61.300 -0.089 0.000 1.265 106 I CB 1.484 39.423 38.000 -0.102 0.000 1.387 106 I HN 0.449 nan 8.210 nan 0.000 0.475 107 L N 6.094 127.208 121.223 -0.182 0.000 2.296 107 L HA 0.733 5.073 4.340 0.000 0.000 0.286 107 L C -0.032 176.683 176.870 -0.258 0.000 1.023 107 L CA -0.157 54.535 54.840 -0.247 0.000 0.812 107 L CB 1.591 43.554 42.059 -0.160 0.000 1.223 107 L HN 0.728 nan 8.230 nan 0.000 0.421 108 G N 3.075 111.617 108.800 -0.429 0.000 2.667 108 G HA2 0.452 4.412 3.960 0.000 0.000 0.298 108 G HA3 0.452 4.412 3.960 0.000 0.000 0.298 108 G C -0.964 173.916 174.900 -0.032 0.000 1.377 108 G CA -0.558 44.413 45.100 -0.215 0.000 0.964 108 G HN 0.683 nan 8.290 nan 0.000 0.493 109 E N 0.842 121.105 120.200 0.105 0.000 2.435 109 E HA 0.340 4.690 4.350 0.000 0.000 0.254 109 E C 0.363 177.163 176.600 0.333 0.000 1.289 109 E CA -0.654 55.855 56.400 0.181 0.000 0.983 109 E CB 0.707 30.465 29.700 0.097 0.000 1.010 109 E HN 0.245 nan 8.360 nan 0.000 0.509 110 K N 0.000 120.517 120.400 0.194 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.311 56.287 0.040 0.000 0.838 110 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543