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 1y4y_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEKTFKVVSD SGIHARPATI LVQTASKFNS EIQLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIPKGATI KITAEGADAA EAMAALTDTL AKEGLAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 3 E N 0.900 121.092 120.200 -0.013 0.000 2.383 3 E HA 0.844 5.194 4.350 0.000 0.000 0.275 3 E C -0.878 175.703 176.600 -0.033 0.000 0.918 3 E CA -0.823 55.574 56.400 -0.005 0.000 0.764 3 E CB 1.991 31.688 29.700 -0.006 0.000 1.252 3 E HN 0.669 nan 8.360 nan 0.000 0.449 4 K N 0.762 121.144 120.400 -0.031 0.000 2.561 4 K HA 0.424 4.744 4.320 0.000 0.000 0.254 4 K C -1.474 174.976 176.600 -0.250 0.000 0.942 4 K CA -0.496 55.673 56.287 -0.198 0.000 0.818 4 K CB 2.201 34.539 32.500 -0.269 0.000 1.306 4 K HN 0.657 nan 8.250 nan 0.000 0.435 5 T N 3.588 117.925 114.554 -0.362 0.000 2.875 5 T HA 0.592 4.942 4.350 0.000 0.000 0.284 5 T C -1.026 173.380 174.700 -0.489 0.000 0.995 5 T CA -0.158 61.810 62.100 -0.220 0.000 1.060 5 T CB 0.213 69.019 68.868 -0.103 0.000 0.967 5 T HN 0.293 nan 8.240 nan 0.000 0.476 6 F N 1.208 121.161 119.950 0.004 0.000 2.603 6 F HA 0.637 5.165 4.527 0.000 0.000 0.317 6 F C 0.082 175.886 175.800 0.005 0.000 1.066 6 F CA -1.375 56.625 58.000 0.000 0.000 0.941 6 F CB 1.690 40.686 39.000 -0.008 0.000 1.291 6 F HN 0.226 nan 8.300 nan 0.000 0.472 7 K N 1.099 121.617 120.400 0.195 0.000 2.213 7 K HA 0.633 4.953 4.320 0.000 0.000 0.270 7 K C -1.555 175.102 176.600 0.094 0.000 1.002 7 K CA -0.391 55.965 56.287 0.115 0.000 0.868 7 K CB 1.295 33.838 32.500 0.072 0.000 1.093 7 K HN 0.458 nan 8.250 nan 0.000 0.454 8 V N 6.447 126.391 119.914 0.050 0.000 2.427 8 V HA 0.063 4.183 4.120 0.000 0.000 0.268 8 V C 0.969 177.069 176.094 0.009 0.000 1.046 8 V CA -0.146 62.157 62.300 0.006 0.000 0.970 8 V CB 0.795 32.590 31.823 -0.046 0.000 1.001 8 V HN 0.766 nan 8.190 nan 0.000 0.476 9 V N 1.791 121.711 119.914 0.010 0.000 3.660 9 V HA 0.229 4.349 4.120 0.000 0.000 0.276 9 V C 1.067 177.163 176.094 0.004 0.000 1.317 9 V CA 0.340 62.647 62.300 0.012 0.000 1.097 9 V CB 0.506 32.341 31.823 0.019 0.000 0.863 9 V HN 0.675 nan 8.190 nan 0.000 0.438 10 S N 1.249 116.946 115.700 -0.004 0.000 2.549 10 S HA 0.102 4.572 4.470 0.000 0.000 0.279 10 S C 0.934 175.537 174.600 0.005 0.000 1.321 10 S CA -0.048 58.151 58.200 -0.002 0.000 1.054 10 S CB 0.701 63.897 63.200 -0.008 0.000 0.899 10 S HN 0.505 nan 8.310 nan 0.000 0.497 11 D N 2.699 123.103 120.400 0.006 0.000 2.144 11 D HA -0.084 4.556 4.640 0.000 0.000 0.199 11 D C 1.767 178.074 176.300 0.012 0.000 0.984 11 D CA 1.773 55.777 54.000 0.007 0.000 0.834 11 D CB -0.233 40.569 40.800 0.003 0.000 0.955 11 D HN 0.664 nan 8.370 nan 0.000 0.465 12 S N -0.708 115.005 115.700 0.021 0.000 2.634 12 S HA 0.411 4.881 4.470 0.000 0.000 0.221 12 S C 1.258 175.945 174.600 0.145 0.000 0.952 12 S CA 0.357 58.581 58.200 0.041 0.000 0.930 12 S CB 0.141 63.357 63.200 0.026 0.000 0.780 12 S HN 0.351 nan 8.310 nan 0.000 0.498 13 G N 2.225 111.075 108.800 0.083 0.000 2.566 13 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 13 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 13 G C -0.291 174.602 174.900 -0.012 0.000 1.225 13 G CA 0.215 45.339 45.100 0.041 0.000 0.966 13 G HN 0.706 nan 8.290 nan 0.000 0.560 14 I N 1.717 122.170 120.570 -0.196 0.000 2.428 14 I HA 0.559 4.729 4.170 0.000 0.000 0.279 14 I C -0.107 175.714 176.117 -0.494 0.000 1.040 14 I CA -0.415 60.728 61.300 -0.262 0.000 1.171 14 I CB 1.072 38.915 38.000 -0.262 0.000 1.312 14 I HN 0.543 nan 8.210 nan 0.000 0.470 15 H N 2.954 121.993 119.070 -0.052 0.000 2.966 15 H HA 0.763 5.319 4.556 0.000 0.000 0.330 15 H C 0.468 175.778 175.328 -0.030 0.000 1.292 15 H CA 0.225 56.251 56.048 -0.038 0.000 1.127 15 H CB 1.424 31.166 29.762 -0.033 0.000 1.863 15 H HN 0.624 nan 8.280 nan 0.000 0.543 16 A N 0.477 123.377 122.820 0.133 0.000 5.578 16 A HA -0.346 3.974 4.320 0.000 0.000 0.312 16 A C 2.040 179.642 177.584 0.030 0.000 1.861 16 A CA 1.775 53.850 52.037 0.063 0.000 0.719 16 A CB -1.248 17.783 19.000 0.052 0.000 1.323 16 A HN 0.826 nan 8.150 nan 0.000 0.387 17 R N 0.529 121.040 120.500 0.019 0.000 2.070 17 R HA -0.104 4.236 4.340 0.000 0.000 0.233 17 R C -0.477 175.822 176.300 -0.002 0.000 1.137 17 R CA 2.118 58.222 56.100 0.006 0.000 0.945 17 R CB -1.440 28.862 30.300 0.003 0.000 0.845 17 R HN 0.594 nan 8.270 nan 0.000 0.430 18 P HA -0.119 nan 4.420 nan 0.000 0.216 18 P C 0.861 178.140 177.300 -0.034 0.000 1.150 18 P CA 1.985 65.074 63.100 -0.018 0.000 0.843 18 P CB -0.138 31.552 31.700 -0.017 0.000 0.787 19 A N -1.102 121.697 122.820 -0.036 0.000 1.902 19 A HA -0.175 4.145 4.320 0.000 0.000 0.217 19 A C 2.261 179.822 177.584 -0.038 0.000 1.181 19 A CA 2.319 54.321 52.037 -0.057 0.000 0.623 19 A CB -1.885 17.070 19.000 -0.075 0.000 0.818 19 A HN 0.140 nan 8.150 nan 0.000 0.443 20 T N 0.433 114.974 114.554 -0.020 0.000 2.720 20 T HA -0.152 4.198 4.350 0.000 0.000 0.268 20 T C 1.739 176.431 174.700 -0.014 0.000 1.037 20 T CA 1.767 63.859 62.100 -0.013 0.000 1.144 20 T CB -0.446 68.418 68.868 -0.005 0.000 0.864 20 T HN 0.442 nan 8.240 nan 0.000 0.444 21 I N 0.326 120.886 120.570 -0.016 0.000 2.315 21 I HA -0.091 4.079 4.170 0.000 0.000 0.248 21 I C 2.222 178.330 176.117 -0.015 0.000 1.117 21 I CA 0.549 61.841 61.300 -0.014 0.000 1.404 21 I CB -0.315 37.676 38.000 -0.014 0.000 1.071 21 I HN 0.149 nan 8.210 nan 0.000 0.419 22 L N 0.470 121.675 121.223 -0.030 0.000 2.012 22 L HA -0.190 4.150 4.340 0.000 0.000 0.210 22 L C 2.475 179.335 176.870 -0.016 0.000 1.073 22 L CA 1.849 56.665 54.840 -0.040 0.000 0.748 22 L CB -0.514 41.502 42.059 -0.073 0.000 0.891 22 L HN -0.004 nan 8.230 nan 0.000 0.431 23 V N -0.453 119.451 119.914 -0.016 0.000 2.332 23 V HA -0.366 3.754 4.120 0.000 0.000 0.248 23 V C 2.573 178.675 176.094 0.013 0.000 1.055 23 V CA 2.159 64.459 62.300 -0.001 0.000 1.038 23 V CB -0.716 31.103 31.823 -0.006 0.000 0.651 23 V HN 0.579 nan 8.190 nan 0.000 0.450 24 Q N -0.615 119.189 119.800 0.006 0.000 2.084 24 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 24 Q C 2.365 178.376 176.000 0.020 0.000 0.978 24 Q CA 2.048 57.854 55.803 0.005 0.000 0.844 24 Q CB -0.409 28.326 28.738 -0.005 0.000 0.898 24 Q HN 0.632 nan 8.270 nan 0.000 0.426 25 T N 0.943 115.523 114.554 0.043 0.000 2.684 25 T HA -0.192 4.158 4.350 0.000 0.000 0.267 25 T C 1.910 176.743 174.700 0.221 0.000 1.036 25 T CA 1.317 63.484 62.100 0.111 0.000 1.148 25 T CB -0.320 68.610 68.868 0.104 0.000 0.863 25 T HN 0.420 nan 8.240 nan 0.000 0.436 26 A N 1.717 124.632 122.820 0.159 0.000 1.902 26 A HA -0.113 4.207 4.320 0.000 0.000 0.217 26 A C 2.545 180.254 177.584 0.210 0.000 1.181 26 A CA 2.194 54.350 52.037 0.199 0.000 0.623 26 A CB -0.903 18.150 19.000 0.087 0.000 0.818 26 A HN 0.605 nan 8.150 nan 0.000 0.443 27 S N -0.602 115.154 115.700 0.093 0.000 2.474 27 S HA -0.074 4.396 4.470 0.000 0.000 0.235 27 S C 1.688 176.272 174.600 -0.027 0.000 0.997 27 S CA 1.241 59.464 58.200 0.037 0.000 0.949 27 S CB -0.314 62.891 63.200 0.009 0.000 0.766 27 S HN 0.565 nan 8.310 nan 0.000 0.517 28 K N -0.184 120.143 120.400 -0.121 0.000 2.283 28 K HA 0.110 4.430 4.320 0.000 0.000 0.202 28 K C -0.503 175.764 176.600 -0.554 0.000 1.048 28 K CA 0.566 56.614 56.287 -0.399 0.000 0.948 28 K CB -0.064 31.998 32.500 -0.731 0.000 0.742 28 K HN 0.449 nan 8.250 nan 0.000 0.458 29 F N 0.719 120.668 119.950 -0.001 0.000 2.422 29 F HA 0.185 4.712 4.527 0.000 0.000 0.333 29 F C 1.335 177.136 175.800 0.002 0.000 1.095 29 F CA -0.935 57.066 58.000 0.002 0.000 1.038 29 F CB 0.886 39.888 39.000 0.004 0.000 1.156 29 F HN -0.169 nan 8.300 nan 0.000 0.483 30 N N 0.367 119.170 118.700 0.172 0.000 2.223 30 N HA -0.113 4.627 4.740 0.000 0.000 0.185 30 N C 0.423 175.992 175.510 0.098 0.000 1.016 30 N CA 0.587 53.696 53.050 0.099 0.000 0.863 30 N CB -0.214 38.317 38.487 0.073 0.000 0.983 30 N HN 0.398 nan 8.380 nan 0.000 0.429 31 S N 1.387 117.162 115.700 0.125 0.000 2.563 31 S HA 0.008 4.478 4.470 0.000 0.000 0.284 31 S C 0.348 174.990 174.600 0.069 0.000 1.331 31 S CA -0.075 58.172 58.200 0.079 0.000 1.047 31 S CB 0.520 63.750 63.200 0.051 0.000 0.859 31 S HN 0.155 nan 8.310 nan 0.000 0.514 32 E N 1.257 121.483 120.200 0.044 0.000 2.316 32 E HA 0.461 4.811 4.350 0.000 0.000 0.275 32 E C -0.482 176.136 176.600 0.030 0.000 1.029 32 E CA 0.206 56.628 56.400 0.036 0.000 0.871 32 E CB 0.394 30.109 29.700 0.026 0.000 1.022 32 E HN 0.367 nan 8.360 nan 0.000 0.418 33 I N 2.635 123.224 120.570 0.032 0.000 2.582 33 I HA 0.285 4.455 4.170 0.000 0.000 0.292 33 I C -0.593 175.538 176.117 0.023 0.000 1.066 33 I CA -1.004 60.310 61.300 0.024 0.000 1.053 33 I CB 1.847 39.865 38.000 0.029 0.000 1.241 33 I HN 0.288 nan 8.210 nan 0.000 0.421 34 Q N 4.541 124.354 119.800 0.021 0.000 2.399 34 Q HA 0.761 5.101 4.340 0.000 0.000 0.276 34 Q C -1.448 174.568 176.000 0.027 0.000 1.098 34 Q CA -0.702 55.115 55.803 0.023 0.000 0.827 34 Q CB 2.998 31.751 28.738 0.024 0.000 1.386 34 Q HN 0.464 nan 8.270 nan 0.000 0.443 35 L N 0.786 122.025 121.223 0.028 0.000 2.385 35 L HA 0.621 4.961 4.340 0.000 0.000 0.273 35 L C -1.404 175.499 176.870 0.054 0.000 0.990 35 L CA -0.270 54.591 54.840 0.035 0.000 0.821 35 L CB 1.816 43.880 42.059 0.009 0.000 1.279 35 L HN 0.619 nan 8.230 nan 0.000 0.412 36 E N 4.084 124.331 120.200 0.079 0.000 2.222 36 E HA 0.323 4.673 4.350 0.000 0.000 0.267 36 E C -2.271 174.430 176.600 0.168 0.000 0.884 36 E CA -0.500 55.955 56.400 0.093 0.000 0.764 36 E CB 1.902 31.642 29.700 0.065 0.000 1.169 36 E HN 0.587 nan 8.360 nan 0.000 0.413 37 Y N 4.701 125.007 120.300 0.009 0.000 2.401 37 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 37 Y C -0.049 175.857 175.900 0.009 0.000 1.071 37 Y CA -0.933 57.172 58.100 0.009 0.000 1.049 37 Y CB 0.958 39.418 38.460 -0.000 0.000 1.239 37 Y HN 0.832 nan 8.280 nan 0.000 0.437 38 N N 4.201 122.606 118.700 -0.492 0.000 2.735 38 N HA -0.217 4.523 4.740 0.000 0.000 0.248 38 N C 0.774 176.125 175.510 -0.265 0.000 1.083 38 N CA 1.498 54.219 53.050 -0.549 0.000 0.703 38 N CB -1.006 36.850 38.487 -1.052 0.000 1.005 38 N HN 1.665 nan 8.380 nan 0.000 0.550 39 G N -0.142 108.577 108.800 -0.136 0.000 2.176 39 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 39 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 39 G C -0.100 174.769 174.900 -0.052 0.000 0.979 39 G CA 0.932 45.986 45.100 -0.077 0.000 0.641 39 G HN 0.635 nan 8.290 nan 0.000 0.530 40 K N 0.735 121.106 120.400 -0.049 0.000 2.292 40 K HA 0.646 4.966 4.320 0.000 0.000 0.257 40 K C -0.678 175.933 176.600 0.018 0.000 0.940 40 K CA -0.384 55.896 56.287 -0.013 0.000 0.811 40 K CB 1.262 33.755 32.500 -0.011 0.000 1.120 40 K HN 0.020 nan 8.250 nan 0.000 0.428 41 T N 3.079 117.644 114.554 0.018 0.000 2.823 41 T HA 0.453 4.803 4.350 0.000 0.000 0.279 41 T C -0.912 173.803 174.700 0.025 0.000 0.998 41 T CA -0.724 61.392 62.100 0.027 0.000 0.994 41 T CB 1.305 70.186 68.868 0.020 0.000 0.960 41 T HN 0.485 nan 8.240 nan 0.000 0.448 42 V N 1.131 121.061 119.914 0.028 0.000 3.040 42 V HA 0.705 4.825 4.120 0.000 0.000 0.312 42 V C -0.264 175.841 176.094 0.019 0.000 1.115 42 V CA -1.316 60.997 62.300 0.022 0.000 0.998 42 V CB 2.057 33.893 31.823 0.022 0.000 1.042 42 V HN 0.709 nan 8.190 nan 0.000 0.433 43 N N 2.057 120.767 118.700 0.016 0.000 2.434 43 N HA 0.036 4.776 4.740 0.000 0.000 0.268 43 N C 0.455 175.973 175.510 0.013 0.000 1.256 43 N CA -0.073 52.987 53.050 0.016 0.000 0.914 43 N CB 0.938 39.434 38.487 0.015 0.000 1.088 43 N HN 0.881 nan 8.380 nan 0.000 0.478 44 L N 4.403 125.634 121.223 0.014 0.000 2.465 44 L HA 0.045 4.385 4.340 0.000 0.000 0.224 44 L C 1.445 178.322 176.870 0.012 0.000 1.145 44 L CA 1.479 56.324 54.840 0.008 0.000 0.834 44 L CB -0.186 41.877 42.059 0.006 0.000 0.944 44 L HN 0.556 nan 8.230 nan 0.000 0.451 45 K N -1.454 118.958 120.400 0.020 0.000 2.487 45 K HA 0.104 4.424 4.320 0.000 0.000 0.192 45 K C 0.602 177.210 176.600 0.012 0.000 1.027 45 K CA 0.250 56.549 56.287 0.020 0.000 1.054 45 K CB 0.112 32.628 32.500 0.027 0.000 0.824 45 K HN 0.223 nan 8.250 nan 0.000 0.510 46 S N 1.225 116.930 115.700 0.009 0.000 2.532 46 S HA 0.174 4.644 4.470 0.000 0.000 0.318 46 S C 0.735 175.336 174.600 0.003 0.000 1.083 46 S CA -0.631 57.573 58.200 0.007 0.000 1.131 46 S CB 0.493 63.699 63.200 0.009 0.000 0.973 46 S HN 0.180 nan 8.310 nan 0.000 0.468 47 I N 6.105 126.676 120.570 0.001 0.000 2.286 47 I HA -0.105 4.065 4.170 0.000 0.000 0.248 47 I C 2.060 178.177 176.117 0.001 0.000 1.115 47 I CA 1.677 62.975 61.300 -0.002 0.000 1.392 47 I CB -0.238 37.761 38.000 -0.002 0.000 1.065 47 I HN 0.819 nan 8.210 nan 0.000 0.418 48 M N -0.183 119.420 119.600 0.006 0.000 2.082 48 M HA -0.197 4.283 4.480 0.000 0.000 0.258 48 M C 2.177 178.484 176.300 0.011 0.000 1.069 48 M CA 2.208 57.514 55.300 0.010 0.000 1.102 48 M CB -0.857 31.749 32.600 0.011 0.000 1.336 48 M HN 0.439 nan 8.290 nan 0.000 0.404 49 G N -1.001 107.805 108.800 0.010 0.000 2.418 49 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 49 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 49 G C 1.349 176.253 174.900 0.008 0.000 1.158 49 G CA 0.931 46.038 45.100 0.012 0.000 0.771 49 G HN 0.371 nan 8.290 nan 0.000 0.545 50 V N 1.330 121.241 119.914 -0.005 0.000 2.295 50 V HA -0.183 3.937 4.120 0.000 0.000 0.246 50 V C 2.947 179.014 176.094 -0.044 0.000 1.049 50 V CA 1.781 64.065 62.300 -0.027 0.000 1.024 50 V CB -0.386 31.414 31.823 -0.039 0.000 0.648 50 V HN 0.258 nan 8.190 nan 0.000 0.447 51 M N 0.766 120.351 119.600 -0.025 0.000 2.213 51 M HA -0.116 4.364 4.480 0.000 0.000 0.263 51 M C 2.539 178.850 176.300 0.018 0.000 1.062 51 M CA 2.138 57.433 55.300 -0.009 0.000 1.105 51 M CB -1.599 31.017 32.600 0.027 0.000 1.385 51 M HN 0.656 nan 8.290 nan 0.000 0.417 52 S N 0.347 116.061 115.700 0.023 0.000 2.419 52 S HA -0.094 4.376 4.470 0.000 0.000 0.233 52 S C 1.939 176.575 174.600 0.059 0.000 1.016 52 S CA 0.843 59.068 58.200 0.041 0.000 0.974 52 S CB -0.654 62.566 63.200 0.033 0.000 0.786 52 S HN 0.540 nan 8.310 nan 0.000 0.492 53 L N 1.093 122.347 121.223 0.052 0.000 2.291 53 L HA 0.153 4.493 4.340 0.000 0.000 0.214 53 L C 1.866 178.809 176.870 0.123 0.000 1.120 53 L CA 0.452 55.360 54.840 0.114 0.000 0.799 53 L CB -1.242 40.883 42.059 0.109 0.000 0.925 53 L HN 0.607 nan 8.230 nan 0.000 0.446 54 G N 1.593 110.417 108.800 0.039 0.000 2.366 54 G HA2 -0.300 3.661 3.960 0.000 0.000 0.299 54 G HA3 -0.300 3.661 3.960 0.000 0.000 0.299 54 G C 0.076 174.949 174.900 -0.045 0.000 1.020 54 G CA -0.060 45.104 45.100 0.106 0.000 1.026 54 G HN 0.329 nan 8.290 nan 0.000 0.512 55 I N 2.217 122.576 120.570 -0.351 0.000 2.505 55 I HA 0.212 4.382 4.170 0.000 0.000 0.287 55 I C -1.047 174.877 176.117 -0.322 0.000 1.104 55 I CA -1.575 59.358 61.300 -0.611 0.000 1.387 55 I CB 0.820 38.461 38.000 -0.599 0.000 1.404 55 I HN 0.118 nan 8.210 nan 0.000 0.528 56 P HA 0.175 nan 4.420 nan 0.000 0.283 56 P C -0.910 176.350 177.300 -0.065 0.000 1.278 56 P CA -1.007 62.066 63.100 -0.046 0.000 0.834 56 P CB 0.940 32.644 31.700 0.007 0.000 1.150 57 K N -0.039 120.356 120.400 -0.009 0.000 2.550 57 K HA 0.103 4.423 4.320 0.000 0.000 0.280 57 K C 1.113 177.715 176.600 0.003 0.000 0.987 57 K CA 1.504 57.788 56.287 -0.004 0.000 1.048 57 K CB -0.828 31.678 32.500 0.009 0.000 0.879 57 K HN 0.827 nan 8.250 nan 0.000 0.491 58 G N 1.724 110.529 108.800 0.009 0.000 2.205 58 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 58 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 58 G C 0.173 175.102 174.900 0.047 0.000 0.980 58 G CA 0.246 45.364 45.100 0.029 0.000 0.632 58 G HN 0.960 nan 8.290 nan 0.000 0.533 59 A N 0.310 123.144 122.820 0.023 0.000 2.498 59 A HA 0.574 4.894 4.320 0.000 0.000 0.239 59 A C 0.776 178.422 177.584 0.102 0.000 1.068 59 A CA 1.359 53.438 52.037 0.070 0.000 0.766 59 A CB 0.257 19.147 19.000 -0.183 0.000 1.003 59 A HN 0.794 nan 8.150 nan 0.000 0.497 60 T N 2.840 117.497 114.554 0.172 0.000 2.780 60 T HA 0.500 4.850 4.350 0.000 0.000 0.294 60 T C 0.237 175.066 174.700 0.214 0.000 0.949 60 T CA 0.231 62.424 62.100 0.154 0.000 1.074 60 T CB -0.144 68.793 68.868 0.114 0.000 0.910 60 T HN 0.603 nan 8.240 nan 0.000 0.501 61 I N -0.013 120.669 120.570 0.187 0.000 2.846 61 I HA 0.794 4.964 4.170 0.000 0.000 0.307 61 I C -0.695 175.550 176.117 0.213 0.000 1.053 61 I CA -1.259 60.159 61.300 0.196 0.000 1.050 61 I CB 2.311 40.387 38.000 0.126 0.000 1.239 61 I HN 0.339 nan 8.210 nan 0.000 0.439 62 K N 4.661 125.167 120.400 0.177 0.000 2.471 62 K HA 0.633 4.953 4.320 0.000 0.000 0.252 62 K C -1.777 174.915 176.600 0.154 0.000 0.938 62 K CA -0.597 55.788 56.287 0.164 0.000 0.796 62 K CB 2.055 34.608 32.500 0.089 0.000 1.161 62 K HN 0.734 nan 8.250 nan 0.000 0.425 63 I N 3.763 124.456 120.570 0.206 0.000 2.354 63 I HA 0.275 4.445 4.170 0.000 0.000 0.292 63 I C -0.189 175.988 176.117 0.100 0.000 0.989 63 I CA -0.635 60.752 61.300 0.145 0.000 1.188 63 I CB 2.028 40.136 38.000 0.179 0.000 1.342 63 I HN 0.687 nan 8.210 nan 0.000 0.457 64 T N 2.718 117.305 114.554 0.055 0.000 2.887 64 T HA 0.881 5.231 4.350 0.000 0.000 0.288 64 T C -0.607 174.102 174.700 0.015 0.000 1.021 64 T CA -0.871 61.247 62.100 0.030 0.000 1.000 64 T CB 2.323 71.205 68.868 0.023 0.000 1.034 64 T HN 0.677 nan 8.240 nan 0.000 0.467 65 A N 1.740 124.561 122.820 0.001 0.000 2.486 65 A HA 0.792 5.112 4.320 0.000 0.000 0.300 65 A C -1.433 176.147 177.584 -0.006 0.000 1.048 65 A CA -0.992 51.040 52.037 -0.009 0.000 0.696 65 A CB 1.543 20.517 19.000 -0.042 0.000 1.278 65 A HN 0.767 nan 8.150 nan 0.000 0.405 66 E N 0.332 120.534 120.200 0.002 0.000 2.265 66 E HA 0.679 5.029 4.350 0.000 0.000 0.262 66 E C -0.091 176.516 176.600 0.013 0.000 0.889 66 E CA 0.233 56.636 56.400 0.005 0.000 0.789 66 E CB 1.956 31.660 29.700 0.008 0.000 1.221 66 E HN 1.645 nan 8.360 nan 0.000 0.414 67 G N 0.586 109.393 108.800 0.012 0.000 2.352 67 G HA2 0.374 4.334 3.960 0.000 0.000 0.302 67 G HA3 0.374 4.334 3.960 0.000 0.000 0.302 67 G C 0.172 175.085 174.900 0.022 0.000 1.370 67 G CA -0.209 44.904 45.100 0.022 0.000 0.918 67 G HN 0.480 nan 8.290 nan 0.000 0.610 68 A N -0.524 122.315 122.820 0.031 0.000 1.972 68 A HA 0.130 4.450 4.320 0.000 0.000 0.219 68 A C 1.633 179.239 177.584 0.037 0.000 1.169 68 A CA 2.567 54.622 52.037 0.031 0.000 0.635 68 A CB -0.367 18.653 19.000 0.034 0.000 0.810 68 A HN 1.177 nan 8.150 nan 0.000 0.446 69 D N -1.118 119.317 120.400 0.059 0.000 2.491 69 D HA 0.466 5.106 4.640 0.000 0.000 0.228 69 D C 1.103 177.393 176.300 -0.017 0.000 1.183 69 D CA 0.482 54.525 54.000 0.070 0.000 0.827 69 D CB -0.277 40.642 40.800 0.198 0.000 0.989 69 D HN 0.235 nan 8.370 nan 0.000 0.494 70 A N 0.963 123.765 122.820 -0.031 0.000 1.908 70 A HA 0.006 4.326 4.320 0.000 0.000 0.218 70 A C 2.364 179.875 177.584 -0.123 0.000 1.181 70 A CA 1.921 53.911 52.037 -0.078 0.000 0.627 70 A CB -0.827 18.151 19.000 -0.038 0.000 0.818 70 A HN 0.400 nan 8.150 nan 0.000 0.445 71 A N -0.328 122.443 122.820 -0.082 0.000 1.902 71 A HA -0.144 4.176 4.320 0.000 0.000 0.217 71 A C 1.889 179.397 177.584 -0.126 0.000 1.181 71 A CA 1.940 53.929 52.037 -0.080 0.000 0.623 71 A CB -0.487 18.489 19.000 -0.040 0.000 0.818 71 A HN 0.537 nan 8.150 nan 0.000 0.443 72 E N 0.011 120.127 120.200 -0.139 0.000 2.106 72 E HA 0.010 4.360 4.350 0.000 0.000 0.192 72 E C 2.246 178.512 176.600 -0.555 0.000 0.984 72 E CA 1.183 57.487 56.400 -0.160 0.000 0.806 72 E CB -0.407 29.313 29.700 0.034 0.000 0.750 72 E HN 0.584 nan 8.360 nan 0.000 0.458 73 A N 0.939 123.179 122.820 -0.968 0.000 1.865 73 A HA -0.222 4.098 4.320 0.000 0.000 0.217 73 A C 2.110 179.340 177.584 -0.591 0.000 1.191 73 A CA 1.643 52.826 52.037 -1.423 0.000 0.623 73 A CB -0.416 18.074 19.000 -0.850 0.000 0.826 73 A HN 0.135 nan 8.150 nan 0.000 0.444 74 M N -0.493 118.922 119.600 -0.308 0.000 2.159 74 M HA -0.127 4.353 4.480 0.000 0.000 0.263 74 M C 2.483 178.745 176.300 -0.063 0.000 1.063 74 M CA 1.630 56.861 55.300 -0.115 0.000 1.110 74 M CB -1.428 31.143 32.600 -0.048 0.000 1.374 74 M HN 0.512 nan 8.290 nan 0.000 0.411 75 A N 0.104 122.868 122.820 -0.093 0.000 1.929 75 A HA 0.092 4.412 4.320 0.000 0.000 0.216 75 A C 2.418 179.994 177.584 -0.013 0.000 1.176 75 A CA 1.781 53.802 52.037 -0.026 0.000 0.628 75 A CB -0.762 18.227 19.000 -0.019 0.000 0.816 75 A HN 0.466 nan 8.150 nan 0.000 0.444 76 A N -0.352 122.438 122.820 -0.049 0.000 1.930 76 A HA 0.044 4.364 4.320 0.000 0.000 0.217 76 A C 2.134 179.732 177.584 0.024 0.000 1.175 76 A CA 1.318 53.384 52.037 0.048 0.000 0.627 76 A CB -0.507 18.632 19.000 0.231 0.000 0.815 76 A HN 0.455 nan 8.150 nan 0.000 0.443 77 L N -0.955 120.245 121.223 -0.039 0.000 2.056 77 L HA -0.134 4.206 4.340 0.000 0.000 0.207 77 L C 2.780 179.592 176.870 -0.098 0.000 1.078 77 L CA 1.632 56.434 54.840 -0.064 0.000 0.749 77 L CB -0.806 41.199 42.059 -0.090 0.000 0.901 77 L HN 0.316 nan 8.230 nan 0.000 0.433 78 T N -0.689 113.862 114.554 -0.005 0.000 2.684 78 T HA -0.206 4.144 4.350 0.000 0.000 0.267 78 T C 1.424 176.139 174.700 0.024 0.000 1.036 78 T CA 1.711 63.856 62.100 0.075 0.000 1.148 78 T CB -0.256 68.730 68.868 0.195 0.000 0.863 78 T HN 0.312 nan 8.240 nan 0.000 0.436 79 D N 0.671 121.085 120.400 0.024 0.000 2.104 79 D HA -0.070 4.570 4.640 0.000 0.000 0.194 79 D C 2.382 178.681 176.300 -0.001 0.000 0.994 79 D CA 1.284 55.296 54.000 0.020 0.000 0.830 79 D CB -0.709 40.111 40.800 0.032 0.000 0.959 79 D HN 0.312 nan 8.370 nan 0.000 0.452 80 T N 0.860 115.405 114.554 -0.015 0.000 2.746 80 T HA -0.064 4.287 4.350 0.000 0.000 0.267 80 T C 2.189 176.852 174.700 -0.062 0.000 1.039 80 T CA 0.518 62.600 62.100 -0.029 0.000 1.142 80 T CB -0.292 68.561 68.868 -0.025 0.000 0.866 80 T HN 0.108 nan 8.240 nan 0.000 0.444 81 L N 0.600 121.753 121.223 -0.115 0.000 2.083 81 L HA -0.118 4.222 4.340 0.000 0.000 0.209 81 L C 2.959 179.784 176.870 -0.075 0.000 1.083 81 L CA 1.217 55.965 54.840 -0.154 0.000 0.752 81 L CB -0.596 41.264 42.059 -0.332 0.000 0.899 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 A N -0.029 122.771 122.820 -0.033 0.000 1.854 82 A HA -0.188 4.132 4.320 0.000 0.000 0.214 82 A C 2.304 179.885 177.584 -0.005 0.000 1.192 82 A CA 1.437 53.473 52.037 -0.001 0.000 0.611 82 A CB -0.333 18.680 19.000 0.022 0.000 0.832 82 A HN 0.256 nan 8.150 nan 0.000 0.442 83 K N -0.396 120.000 120.400 -0.007 0.000 2.209 83 K HA -0.096 4.224 4.320 0.000 0.000 0.204 83 K C 1.214 177.808 176.600 -0.010 0.000 1.048 83 K CA 1.190 57.474 56.287 -0.004 0.000 0.940 83 K CB 0.021 32.520 32.500 -0.002 0.000 0.729 83 K HN 0.343 nan 8.250 nan 0.000 0.451 84 E N -0.559 119.630 120.200 -0.020 0.000 2.479 84 E HA 0.026 4.376 4.350 0.000 0.000 0.193 84 E C 0.843 177.431 176.600 -0.020 0.000 1.049 84 E CA 0.361 56.748 56.400 -0.022 0.000 0.870 84 E CB 0.627 30.306 29.700 -0.035 0.000 0.944 84 E HN 0.430 nan 8.360 nan 0.000 0.492 85 G N 1.722 110.512 108.800 -0.016 0.000 2.225 85 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 85 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 85 G C 0.920 175.810 174.900 -0.017 0.000 1.024 85 G CA 0.791 45.885 45.100 -0.011 0.000 0.784 85 G HN 0.334 nan 8.290 nan 0.000 0.507 86 L N -1.085 120.117 121.223 -0.036 0.000 2.084 86 L HA 0.519 4.859 4.340 0.000 0.000 0.202 86 L C 1.566 178.409 176.870 -0.044 0.000 1.074 86 L CA 1.515 56.323 54.840 -0.053 0.000 0.757 86 L CB -0.290 41.714 42.059 -0.091 0.000 0.918 86 L HN 0.736 nan 8.230 nan 0.000 0.444 87 A N -0.431 122.364 122.820 -0.041 0.000 2.586 87 A HA 0.615 4.936 4.320 0.000 0.000 0.290 87 A C -1.426 176.220 177.584 0.102 0.000 1.086 87 A CA -0.494 51.551 52.037 0.014 0.000 0.665 87 A CB 1.587 20.571 19.000 -0.026 0.000 1.279 87 A HN 0.215 nan 8.150 nan 0.000 0.423 88 E N 0.000 120.333 120.200 0.222 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.546 56.400 0.243 0.000 0.976 88 E CB 0.000 29.767 29.700 0.111 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440