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 2ibo_1_B DATA FIRST_RESID 2 DATA SEQUENCE KASIALQVLP LVQGIDRIAV IDQVIAYLQT QEVTXVVTPF ETVLEGEFDE DATA SEQUENCE LXRILKEALE VAGQEADNVF ANVKINVGEI LSIDEKLEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.053 0.000 0.988 2 K CA 0.000 56.312 56.287 0.041 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 A N 0.855 123.725 122.820 0.083 0.000 2.610 3 A HA 0.857 5.177 4.320 0.000 0.000 0.291 3 A C -1.608 176.033 177.584 0.094 0.000 1.086 3 A CA -0.635 51.471 52.037 0.114 0.000 0.677 3 A CB 2.189 21.357 19.000 0.281 0.000 1.278 3 A HN 0.372 nan 8.150 nan 0.000 0.414 4 S N 0.266 116.022 115.700 0.093 0.000 2.572 4 S HA 0.651 5.121 4.470 0.000 0.000 0.274 4 S C -1.444 173.202 174.600 0.076 0.000 1.150 4 S CA -0.503 57.738 58.200 0.068 0.000 0.944 4 S CB 0.546 63.773 63.200 0.044 0.000 1.071 4 S HN 0.633 nan 8.310 nan 0.000 0.479 5 I N 3.027 123.635 120.570 0.064 0.000 2.603 5 I HA 0.714 4.884 4.170 0.000 0.000 0.300 5 I C 0.172 176.316 176.117 0.045 0.000 1.017 5 I CA -0.966 60.369 61.300 0.059 0.000 1.098 5 I CB 1.468 39.499 38.000 0.051 0.000 1.279 5 I HN 0.772 nan 8.210 nan 0.000 0.437 6 A N 6.091 128.937 122.820 0.044 0.000 2.340 6 A HA 0.683 5.003 4.320 0.000 0.000 0.297 6 A C -1.250 176.359 177.584 0.043 0.000 1.195 6 A CA -0.450 51.613 52.037 0.044 0.000 0.769 6 A CB 1.046 20.073 19.000 0.044 0.000 1.163 6 A HN 0.535 nan 8.150 nan 0.000 0.472 7 L N 1.849 123.098 121.223 0.045 0.000 2.307 7 L HA 0.625 4.965 4.340 0.000 0.000 0.284 7 L C -0.181 176.723 176.870 0.056 0.000 1.023 7 L CA 0.046 54.911 54.840 0.041 0.000 0.810 7 L CB 1.625 43.706 42.059 0.037 0.000 1.231 7 L HN 0.765 nan 8.230 nan 0.000 0.423 8 Q N 4.056 123.891 119.800 0.059 0.000 2.292 8 Q HA 0.597 4.937 4.340 0.000 0.000 0.270 8 Q C -2.031 174.015 176.000 0.078 0.000 1.024 8 Q CA -0.655 55.202 55.803 0.090 0.000 0.768 8 Q CB 2.080 30.900 28.738 0.137 0.000 1.250 8 Q HN 0.569 nan 8.270 nan 0.000 0.447 9 V N 5.830 125.790 119.914 0.078 0.000 2.384 9 V HA 0.434 4.554 4.120 0.000 0.000 0.287 9 V C -0.565 175.593 176.094 0.108 0.000 1.020 9 V CA -0.573 61.770 62.300 0.073 0.000 0.850 9 V CB 1.508 33.358 31.823 0.045 0.000 0.987 9 V HN 0.730 nan 8.190 nan 0.000 0.436 10 L N 7.615 128.934 121.223 0.161 0.000 2.318 10 L HA 0.409 4.749 4.340 0.000 0.000 0.277 10 L C -1.821 175.135 176.870 0.143 0.000 1.008 10 L CA -1.364 53.572 54.840 0.160 0.000 0.846 10 L CB 2.046 44.228 42.059 0.207 0.000 1.220 10 L HN 0.415 nan 8.230 nan 0.000 0.423 11 P HA -0.047 nan 4.420 nan 0.000 0.221 11 P C 0.353 177.691 177.300 0.063 0.000 1.150 11 P CA 0.449 63.590 63.100 0.068 0.000 0.800 11 P CB 0.193 31.920 31.700 0.044 0.000 0.787 12 L N -2.336 118.922 121.223 0.058 0.000 3.713 12 L HA -0.153 4.187 4.340 0.000 0.000 0.499 12 L C -0.458 176.429 176.870 0.029 0.000 1.281 12 L CA -0.034 54.830 54.840 0.039 0.000 0.796 12 L CB -2.381 39.705 42.059 0.044 0.000 1.535 12 L HN -0.109 nan 8.230 nan 0.000 0.851 13 V N -1.132 118.796 119.914 0.024 0.000 3.167 13 V HA 0.418 4.538 4.120 0.000 0.000 0.310 13 V C -0.104 175.998 176.094 0.013 0.000 1.207 13 V CA -0.933 61.377 62.300 0.018 0.000 1.059 13 V CB 2.198 34.032 31.823 0.018 0.000 1.079 13 V HN 0.219 nan 8.190 nan 0.000 0.446 14 Q N 1.795 121.601 119.800 0.010 0.000 2.361 14 Q HA 0.555 4.895 4.340 0.000 0.000 0.250 14 Q C 0.880 176.883 176.000 0.006 0.000 1.023 14 Q CA 0.825 56.633 55.803 0.007 0.000 0.915 14 Q CB 0.398 29.139 28.738 0.006 0.000 1.238 14 Q HN 1.133 nan 8.270 nan 0.000 0.451 15 G N 2.713 111.516 108.800 0.006 0.000 2.660 15 G HA2 -0.421 3.539 3.960 0.000 0.000 0.338 15 G HA3 -0.421 3.539 3.960 0.000 0.000 0.338 15 G C 1.143 176.046 174.900 0.005 0.000 1.336 15 G CA 0.509 45.611 45.100 0.004 0.000 0.990 15 G HN 0.691 nan 8.290 nan 0.000 0.537 16 I N 1.303 121.875 120.570 0.003 0.000 2.188 16 I HA -0.323 3.847 4.170 0.000 0.000 0.246 16 I C 2.359 178.479 176.117 0.005 0.000 1.033 16 I CA 2.425 63.727 61.300 0.004 0.000 1.307 16 I CB -0.354 37.648 38.000 0.003 0.000 1.005 16 I HN 0.513 nan 8.210 nan 0.000 0.421 17 D N 0.109 120.512 120.400 0.006 0.000 2.310 17 D HA -0.153 4.487 4.640 0.000 0.000 0.212 17 D C 2.068 178.373 176.300 0.010 0.000 0.965 17 D CA 1.192 55.197 54.000 0.007 0.000 0.879 17 D CB -0.180 40.624 40.800 0.007 0.000 0.921 17 D HN 0.618 nan 8.370 nan 0.000 0.510 18 R N 1.333 121.840 120.500 0.011 0.000 2.105 18 R HA 0.092 4.432 4.340 0.000 0.000 0.214 18 R C 2.367 178.675 176.300 0.015 0.000 1.091 18 R CA 0.334 56.444 56.100 0.016 0.000 1.007 18 R CB -1.207 29.104 30.300 0.019 0.000 0.912 18 R HN 0.186 nan 8.270 nan 0.000 0.450 19 I N -1.192 119.385 120.570 0.011 0.000 3.493 19 I HA 0.250 4.420 4.170 0.000 0.000 0.311 19 I C 0.969 177.092 176.117 0.009 0.000 1.210 19 I CA 0.680 61.985 61.300 0.008 0.000 1.210 19 I CB 0.048 38.050 38.000 0.003 0.000 0.993 19 I HN 0.320 nan 8.210 nan 0.000 0.539 20 A N 1.302 124.128 122.820 0.011 0.000 2.009 20 A HA 0.158 4.478 4.320 0.000 0.000 0.197 20 A C 2.067 179.659 177.584 0.015 0.000 1.471 20 A CA 0.656 52.700 52.037 0.011 0.000 0.973 20 A CB -0.349 18.656 19.000 0.009 0.000 1.020 20 A HN 0.359 nan 8.150 nan 0.000 0.476 21 V N -0.956 118.967 119.914 0.015 0.000 2.626 21 V HA -0.085 4.035 4.120 0.000 0.000 0.252 21 V C 1.954 178.062 176.094 0.023 0.000 1.067 21 V CA 1.978 64.287 62.300 0.016 0.000 1.081 21 V CB -0.715 31.117 31.823 0.016 0.000 0.686 21 V HN 0.439 nan 8.190 nan 0.000 0.468 22 I N 0.475 121.059 120.570 0.023 0.000 2.406 22 I HA -0.076 4.094 4.170 0.000 0.000 0.249 22 I C 2.221 178.354 176.117 0.027 0.000 1.122 22 I CA 1.541 62.857 61.300 0.027 0.000 1.431 22 I CB -0.418 37.595 38.000 0.021 0.000 1.087 22 I HN 0.270 nan 8.210 nan 0.000 0.424 23 D N 0.356 120.769 120.400 0.022 0.000 2.224 23 D HA -0.135 4.505 4.640 0.000 0.000 0.205 23 D C 2.216 178.537 176.300 0.034 0.000 0.965 23 D CA 0.783 54.796 54.000 0.022 0.000 0.852 23 D CB -0.079 40.730 40.800 0.015 0.000 0.947 23 D HN 0.276 nan 8.370 nan 0.000 0.494 24 Q N 0.235 120.057 119.800 0.037 0.000 2.083 24 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 24 Q C 2.332 178.383 176.000 0.085 0.000 0.969 24 Q CA 0.624 56.456 55.803 0.050 0.000 0.838 24 Q CB -0.002 28.755 28.738 0.031 0.000 0.900 24 Q HN 0.207 nan 8.270 nan 0.000 0.436 25 V N 1.190 121.150 119.914 0.075 0.000 2.453 25 V HA -0.205 3.915 4.120 0.000 0.000 0.247 25 V C 2.336 178.505 176.094 0.125 0.000 1.048 25 V CA 0.972 63.340 62.300 0.113 0.000 1.049 25 V CB -0.385 31.482 31.823 0.073 0.000 0.672 25 V HN 0.266 nan 8.190 nan 0.000 0.457 26 I N 0.707 121.320 120.570 0.071 0.000 2.202 26 I HA -0.190 3.980 4.170 0.000 0.000 0.242 26 I C 2.755 178.890 176.117 0.029 0.000 1.091 26 I CA 1.912 63.237 61.300 0.041 0.000 1.368 26 I CB -1.458 36.556 38.000 0.023 0.000 1.058 26 I HN 0.310 nan 8.210 nan 0.000 0.410 27 A N 0.465 123.310 122.820 0.043 0.000 1.883 27 A HA -0.305 4.015 4.320 0.000 0.000 0.217 27 A C 2.375 179.974 177.584 0.026 0.000 1.186 27 A CA 1.902 53.957 52.037 0.030 0.000 0.624 27 A CB -1.306 17.720 19.000 0.043 0.000 0.822 27 A HN 0.506 nan 8.150 nan 0.000 0.444 28 Y N 0.167 120.463 120.300 -0.005 0.000 2.128 28 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 28 Y C 1.912 177.807 175.900 -0.008 0.000 1.154 28 Y CA 1.819 59.914 58.100 -0.007 0.000 1.149 28 Y CB -0.551 37.904 38.460 -0.009 0.000 0.976 28 Y HN 0.178 nan 8.280 nan 0.000 0.505 29 L N 0.981 122.035 121.223 -0.282 0.000 2.043 29 L HA -0.283 4.057 4.340 0.000 0.000 0.212 29 L C 2.484 179.193 176.870 -0.268 0.000 1.075 29 L CA 1.962 56.612 54.840 -0.316 0.000 0.752 29 L CB -1.395 40.624 42.059 -0.066 0.000 0.891 29 L HN 0.400 nan 8.230 nan 0.000 0.432 30 Q N -1.792 117.910 119.800 -0.163 0.000 2.226 30 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 30 Q C 2.045 177.959 176.000 -0.143 0.000 0.975 30 Q CA 1.762 57.495 55.803 -0.116 0.000 0.866 30 Q CB -0.229 28.470 28.738 -0.065 0.000 0.915 30 Q HN 0.463 nan 8.270 nan 0.000 0.440 31 T N 0.678 115.110 114.554 -0.204 0.000 2.833 31 T HA -0.088 4.262 4.350 0.000 0.000 0.269 31 T C 0.672 175.252 174.700 -0.201 0.000 1.054 31 T CA 0.682 62.670 62.100 -0.185 0.000 1.135 31 T CB 0.052 68.805 68.868 -0.191 0.000 0.869 31 T HN 0.180 nan 8.240 nan 0.000 0.466 32 Q N 1.499 121.122 119.800 -0.295 0.000 2.417 32 Q HA 0.179 4.519 4.340 0.000 0.000 0.241 32 Q C 0.093 176.021 176.000 -0.121 0.000 1.008 32 Q CA 0.222 55.900 55.803 -0.208 0.000 0.901 32 Q CB 0.346 28.936 28.738 -0.247 0.000 1.259 32 Q HN 0.471 nan 8.270 nan 0.000 0.489 33 E N 0.543 120.695 120.200 -0.079 0.000 2.325 33 E HA 0.242 4.592 4.350 0.000 0.000 0.295 33 E C -0.647 175.927 176.600 -0.043 0.000 1.461 33 E CA -0.154 56.215 56.400 -0.052 0.000 1.698 33 E CB 0.523 30.201 29.700 -0.036 0.000 1.496 33 E HN 0.100 nan 8.360 nan 0.000 0.474 34 V N 0.568 120.451 119.914 -0.053 0.000 2.823 34 V HA 0.291 4.411 4.120 0.000 0.000 0.312 34 V C 0.216 176.291 176.094 -0.031 0.000 1.072 34 V CA -0.461 61.816 62.300 -0.037 0.000 0.937 34 V CB 2.257 34.055 31.823 -0.040 0.000 1.013 34 V HN 0.283 nan 8.190 nan 0.000 0.430 38 V N 4.077 123.997 119.914 0.010 0.000 2.385 38 V HA 0.602 4.722 4.120 0.000 0.000 0.269 38 V C 0.815 176.919 176.094 0.017 0.000 1.043 38 V CA 0.323 62.631 62.300 0.013 0.000 0.906 38 V CB 1.428 33.254 31.823 0.004 0.000 0.995 38 V HN 1.094 nan 8.190 nan 0.000 0.467 39 T N 2.884 117.456 114.554 0.030 0.000 2.937 39 T HA 0.503 4.853 4.350 0.000 0.000 0.283 39 T C -1.637 173.079 174.700 0.028 0.000 1.012 39 T CA -2.019 60.105 62.100 0.039 0.000 0.997 39 T CB 1.766 70.673 68.868 0.066 0.000 1.136 39 T HN 0.376 nan 8.240 nan 0.000 0.551 40 P HA 0.006 nan 4.420 nan 0.000 0.217 40 P C 0.528 177.696 177.300 -0.221 0.000 1.148 40 P CA 1.196 64.233 63.100 -0.106 0.000 0.828 40 P CB -0.062 31.576 31.700 -0.104 0.000 0.783 41 F N -1.180 118.782 119.950 0.021 0.000 2.752 41 F HA 0.213 4.740 4.527 -0.000 0.000 0.310 41 F C 1.048 176.866 175.800 0.031 0.000 1.097 41 F CA -0.144 57.871 58.000 0.027 0.000 1.238 41 F CB 0.586 39.602 39.000 0.027 0.000 1.061 41 F HN -0.100 nan 8.300 nan 0.000 0.591 42 E N -1.267 119.047 120.200 0.190 0.000 2.412 42 E HA 0.381 4.731 4.350 0.000 0.000 0.279 42 E C -1.271 175.376 176.600 0.078 0.000 0.984 42 E CA -0.893 55.581 56.400 0.124 0.000 0.788 42 E CB 1.679 31.451 29.700 0.120 0.000 1.277 42 E HN -0.253 nan 8.360 nan 0.000 0.455 43 T N 1.373 115.963 114.554 0.060 0.000 2.749 43 T HA 0.338 4.688 4.350 0.000 0.000 0.287 43 T C -0.431 174.293 174.700 0.040 0.000 0.970 43 T CA -0.503 61.622 62.100 0.042 0.000 0.980 43 T CB 1.006 69.894 68.868 0.034 0.000 0.924 43 T HN 0.303 nan 8.240 nan 0.000 0.456 44 V N 6.009 125.944 119.914 0.034 0.000 2.383 44 V HA 0.427 4.547 4.120 0.000 0.000 0.275 44 V C 0.021 176.129 176.094 0.023 0.000 1.036 44 V CA -0.622 61.697 62.300 0.032 0.000 0.889 44 V CB 0.783 32.625 31.823 0.032 0.000 0.985 44 V HN 0.702 nan 8.190 nan 0.000 0.459 45 L N 4.413 125.651 121.223 0.024 0.000 2.334 45 L HA 0.717 5.057 4.340 0.000 0.000 0.273 45 L C -0.150 176.734 176.870 0.024 0.000 1.013 45 L CA -0.468 54.382 54.840 0.017 0.000 0.816 45 L CB 2.074 44.142 42.059 0.015 0.000 1.278 45 L HN 0.605 nan 8.230 nan 0.000 0.431 46 E N 0.658 120.869 120.200 0.019 0.000 2.275 46 E HA 0.684 5.034 4.350 0.000 0.000 0.270 46 E C -0.832 175.782 176.600 0.023 0.000 0.882 46 E CA -0.356 56.059 56.400 0.025 0.000 0.758 46 E CB 2.560 32.272 29.700 0.020 0.000 1.195 46 E HN 0.781 nan 8.360 nan 0.000 0.419 47 G N 2.724 111.546 108.800 0.036 0.000 2.344 47 G HA2 0.012 3.972 3.960 0.000 0.000 0.282 47 G HA3 0.012 3.972 3.960 0.000 0.000 0.282 47 G C -1.242 173.694 174.900 0.059 0.000 1.281 47 G CA -0.856 44.265 45.100 0.035 0.000 0.877 47 G HN 0.401 nan 8.290 nan 0.000 0.494 48 E N 0.044 120.276 120.200 0.054 0.000 2.384 48 E HA 0.217 4.567 4.350 0.000 0.000 0.266 48 E C 0.848 177.522 176.600 0.123 0.000 1.012 48 E CA -0.546 55.904 56.400 0.083 0.000 0.901 48 E CB 1.029 30.761 29.700 0.054 0.000 0.967 48 E HN 0.370 nan 8.360 nan 0.000 0.435 49 F N 3.607 123.559 119.950 0.003 0.000 2.065 49 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 49 F C 1.486 177.290 175.800 0.006 0.000 1.112 49 F CA 1.995 59.997 58.000 0.004 0.000 1.212 49 F CB 0.018 39.020 39.000 0.003 0.000 0.975 49 F HN 0.425 nan 8.300 nan 0.000 0.476 50 D N 0.172 120.536 120.400 -0.059 0.000 2.116 50 D HA -0.248 4.392 4.640 0.000 0.000 0.193 50 D C 2.257 178.465 176.300 -0.154 0.000 0.998 50 D CA 1.877 55.785 54.000 -0.153 0.000 0.836 50 D CB -0.568 40.215 40.800 -0.028 0.000 0.951 50 D HN 0.699 nan 8.370 nan 0.000 0.449 51 E N 0.424 120.578 120.200 -0.077 0.000 2.106 51 E HA -0.112 4.238 4.350 0.000 0.000 0.192 51 E C 1.144 177.702 176.600 -0.070 0.000 0.984 51 E CA 0.367 56.733 56.400 -0.055 0.000 0.806 51 E CB -0.275 29.413 29.700 -0.021 0.000 0.750 51 E HN 0.212 nan 8.360 nan 0.000 0.458 55 I N 2.253 122.842 120.570 0.032 0.000 2.226 55 I HA -0.248 3.922 4.170 0.000 0.000 0.245 55 I C 2.343 178.538 176.117 0.131 0.000 1.100 55 I CA 1.088 62.473 61.300 0.141 0.000 1.374 55 I CB -0.177 37.873 38.000 0.082 0.000 1.057 55 I HN 0.234 nan 8.210 nan 0.000 0.413 56 L N 1.395 122.638 121.223 0.034 0.000 2.012 56 L HA -0.248 4.092 4.340 0.000 0.000 0.210 56 L C 2.483 179.342 176.870 -0.018 0.000 1.073 56 L CA 1.993 56.840 54.840 0.010 0.000 0.748 56 L CB -0.770 41.274 42.059 -0.026 0.000 0.891 56 L HN 0.105 nan 8.230 nan 0.000 0.431 57 K N -1.043 119.332 120.400 -0.042 0.000 2.063 57 K HA -0.212 4.108 4.320 0.000 0.000 0.208 57 K C 2.134 178.674 176.600 -0.099 0.000 1.048 57 K CA 1.501 57.749 56.287 -0.065 0.000 0.928 57 K CB -0.132 32.329 32.500 -0.065 0.000 0.713 57 K HN 0.322 nan 8.250 nan 0.000 0.442 58 E N 0.342 120.473 120.200 -0.115 0.000 2.072 58 E HA -0.131 4.219 4.350 0.000 0.000 0.191 58 E C 1.883 178.209 176.600 -0.457 0.000 0.985 58 E CA 1.121 57.342 56.400 -0.299 0.000 0.801 58 E CB -0.193 29.304 29.700 -0.338 0.000 0.750 58 E HN 0.412 nan 8.360 nan 0.000 0.452 59 A N 1.141 123.811 122.820 -0.250 0.000 1.892 59 A HA -0.186 4.134 4.320 0.000 0.000 0.218 59 A C 2.425 179.942 177.584 -0.112 0.000 1.188 59 A CA 1.381 53.353 52.037 -0.108 0.000 0.631 59 A CB -0.792 18.286 19.000 0.130 0.000 0.822 59 A HN 0.252 nan 8.150 nan 0.000 0.447 60 L N -0.934 120.234 121.223 -0.092 0.000 2.093 60 L HA -0.182 4.158 4.340 0.000 0.000 0.208 60 L C 2.591 179.405 176.870 -0.095 0.000 1.085 60 L CA 1.508 56.300 54.840 -0.079 0.000 0.755 60 L CB -0.535 41.480 42.059 -0.072 0.000 0.904 60 L HN 0.493 nan 8.230 nan 0.000 0.435 61 E N -0.549 119.574 120.200 -0.129 0.000 2.150 61 E HA -0.175 4.175 4.350 0.000 0.000 0.193 61 E C 2.255 178.777 176.600 -0.129 0.000 0.985 61 E CA 1.058 57.385 56.400 -0.122 0.000 0.814 61 E CB -0.012 29.606 29.700 -0.136 0.000 0.752 61 E HN 0.274 nan 8.360 nan 0.000 0.466 62 V N 1.499 121.302 119.914 -0.185 0.000 2.261 62 V HA -0.278 3.842 4.120 0.000 0.000 0.246 62 V C 2.382 178.431 176.094 -0.075 0.000 1.047 62 V CA 1.930 64.139 62.300 -0.152 0.000 1.015 62 V CB -0.744 30.961 31.823 -0.197 0.000 0.642 62 V HN 0.322 nan 8.190 nan 0.000 0.446 63 A N 0.511 123.296 122.820 -0.060 0.000 1.940 63 A HA -0.136 4.184 4.320 0.000 0.000 0.219 63 A C 2.347 179.918 177.584 -0.023 0.000 1.176 63 A CA 1.990 54.011 52.037 -0.026 0.000 0.631 63 A CB -1.205 17.786 19.000 -0.015 0.000 0.814 63 A HN 0.572 nan 8.150 nan 0.000 0.446 64 G N -1.612 107.167 108.800 -0.036 0.000 2.509 64 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 64 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 64 G C 1.168 176.053 174.900 -0.024 0.000 1.124 64 G CA 0.805 45.889 45.100 -0.027 0.000 0.776 64 G HN 0.590 nan 8.290 nan 0.000 0.547 65 Q N -0.261 119.520 119.800 -0.031 0.000 2.465 65 Q HA 0.350 4.690 4.340 0.000 0.000 0.361 65 Q C 0.534 176.523 176.000 -0.017 0.000 0.957 65 Q CA -0.073 55.715 55.803 -0.026 0.000 1.065 65 Q CB 0.255 28.972 28.738 -0.035 0.000 1.274 65 Q HN 0.383 nan 8.270 nan 0.000 0.421 66 E N -1.137 119.057 120.200 -0.010 0.000 2.566 66 E HA 0.310 4.660 4.350 0.000 0.000 0.193 66 E C -1.297 175.304 176.600 0.002 0.000 0.945 66 E CA 0.416 56.814 56.400 -0.003 0.000 1.449 66 E CB 1.324 31.023 29.700 -0.002 0.000 1.654 66 E HN 0.317 nan 8.360 nan 0.000 0.844 67 A N -0.126 122.696 122.820 0.002 0.000 2.604 67 A HA 0.503 4.823 4.320 0.000 0.000 0.295 67 A C -0.783 176.805 177.584 0.008 0.000 1.067 67 A CA -0.449 51.593 52.037 0.009 0.000 0.683 67 A CB 1.282 20.292 19.000 0.016 0.000 1.281 67 A HN 0.007 nan 8.150 nan 0.000 0.407 68 D N 0.359 120.765 120.400 0.011 0.000 2.305 68 D HA 0.068 4.708 4.640 0.000 0.000 0.206 68 D C -0.088 176.223 176.300 0.018 0.000 0.974 68 D CA 1.035 55.041 54.000 0.011 0.000 0.871 68 D CB 0.306 41.112 40.800 0.010 0.000 0.947 68 D HN 0.394 nan 8.370 nan 0.000 0.516 69 N N 0.366 119.082 118.700 0.027 0.000 2.531 69 N HA 0.256 4.996 4.740 0.000 0.000 0.268 69 N C -1.548 173.997 175.510 0.059 0.000 1.023 69 N CA -0.181 52.895 53.050 0.043 0.000 0.896 69 N CB 2.292 40.806 38.487 0.045 0.000 1.233 69 N HN -0.218 nan 8.380 nan 0.000 0.512 70 V N 3.591 123.542 119.914 0.061 0.000 2.487 70 V HA 0.485 4.605 4.120 0.000 0.000 0.298 70 V C -0.627 175.527 176.094 0.099 0.000 1.028 70 V CA -0.826 61.515 62.300 0.068 0.000 0.860 70 V CB 1.539 33.374 31.823 0.020 0.000 0.991 70 V HN 0.450 nan 8.190 nan 0.000 0.427 71 F N 3.996 123.952 119.950 0.011 0.000 2.495 71 F HA 0.870 5.397 4.527 0.000 0.000 0.327 71 F C 0.048 175.859 175.800 0.019 0.000 1.103 71 F CA -0.411 57.597 58.000 0.014 0.000 0.949 71 F CB 1.606 40.615 39.000 0.015 0.000 1.142 71 F HN 0.611 nan 8.300 nan 0.000 0.457 72 A N 4.750 127.070 122.820 -0.834 0.000 2.475 72 A HA 0.584 4.904 4.320 0.000 0.000 0.301 72 A C -1.622 175.654 177.584 -0.513 0.000 1.059 72 A CA -0.934 50.853 52.037 -0.417 0.000 0.710 72 A CB 1.262 20.129 19.000 -0.221 0.000 1.288 72 A HN 0.873 nan 8.150 nan 0.000 0.408 73 N N -0.036 118.594 118.700 -0.117 0.000 2.400 73 N HA 0.616 5.356 4.740 0.000 0.000 0.288 73 N C -1.278 174.221 175.510 -0.018 0.000 1.024 73 N CA -0.444 52.598 53.050 -0.012 0.000 0.894 73 N CB 2.077 40.641 38.487 0.127 0.000 1.173 73 N HN 0.381 nan 8.380 nan 0.000 0.487 74 V N 1.930 121.831 119.914 -0.021 0.000 2.760 74 V HA 0.392 4.512 4.120 0.000 0.000 0.309 74 V C -0.591 175.513 176.094 0.017 0.000 1.077 74 V CA -0.813 61.486 62.300 -0.002 0.000 0.910 74 V CB 2.096 33.908 31.823 -0.017 0.000 1.008 74 V HN 0.579 nan 8.190 nan 0.000 0.424 75 K N 4.361 124.779 120.400 0.030 0.000 2.358 75 K HA 0.712 5.032 4.320 0.000 0.000 0.260 75 K C -1.263 175.365 176.600 0.047 0.000 0.956 75 K CA -0.410 55.897 56.287 0.034 0.000 0.834 75 K CB 2.005 34.523 32.500 0.031 0.000 1.102 75 K HN 0.544 nan 8.250 nan 0.000 0.431 76 I N 2.260 122.862 120.570 0.053 0.000 2.404 76 I HA 0.271 4.441 4.170 0.000 0.000 0.293 76 I C -0.484 175.661 176.117 0.047 0.000 0.992 76 I CA -0.879 60.469 61.300 0.080 0.000 1.149 76 I CB 1.571 39.645 38.000 0.124 0.000 1.315 76 I HN 0.486 nan 8.210 nan 0.000 0.446 77 N N 6.135 124.862 118.700 0.045 0.000 2.504 77 N HA 0.567 5.307 4.740 0.000 0.000 0.280 77 N C -1.421 174.085 175.510 -0.007 0.000 1.052 77 N CA -0.467 52.589 53.050 0.010 0.000 0.887 77 N CB 1.696 40.192 38.487 0.015 0.000 1.323 77 N HN 0.429 nan 8.380 nan 0.000 0.509 78 V N 0.894 120.765 119.914 -0.073 0.000 2.709 78 V HA 1.086 5.206 4.120 0.000 0.000 0.308 78 V C 0.682 176.700 176.094 -0.126 0.000 1.062 78 V CA 0.050 62.266 62.300 -0.140 0.000 0.901 78 V CB 1.000 32.592 31.823 -0.386 0.000 1.003 78 V HN 0.871 nan 8.190 nan 0.000 0.425 79 G N 2.722 111.465 108.800 -0.095 0.000 2.255 79 G HA2 -0.011 3.949 3.960 0.000 0.000 0.216 79 G HA3 -0.011 3.949 3.960 0.000 0.000 0.216 79 G C -0.594 174.283 174.900 -0.039 0.000 1.307 79 G CA -0.250 44.807 45.100 -0.072 0.000 1.162 79 G HN 0.817 nan 8.290 nan 0.000 0.494 80 E N 1.491 121.672 120.200 -0.031 0.000 2.346 80 E HA 0.246 4.596 4.350 0.000 0.000 0.317 80 E C 1.001 177.591 176.600 -0.015 0.000 1.404 80 E CA 0.037 56.426 56.400 -0.019 0.000 1.534 80 E CB -0.616 29.074 29.700 -0.017 0.000 1.309 80 E HN 0.636 nan 8.360 nan 0.000 0.499 81 I N -2.238 118.324 120.570 -0.013 0.000 2.970 81 I HA 0.298 4.468 4.170 0.000 0.000 0.310 81 I C -0.268 175.848 176.117 -0.002 0.000 1.010 81 I CA -1.051 60.245 61.300 -0.008 0.000 1.228 81 I CB 0.700 38.697 38.000 -0.005 0.000 1.433 81 I HN -0.150 nan 8.210 nan 0.000 0.573 82 L N 3.287 124.511 121.223 0.001 0.000 2.312 82 L HA 0.344 4.684 4.340 0.000 0.000 0.281 82 L C 0.728 177.602 176.870 0.007 0.000 1.070 82 L CA 0.167 55.009 54.840 0.003 0.000 0.805 82 L CB 1.227 43.288 42.059 0.003 0.000 1.174 82 L HN 0.869 nan 8.230 nan 0.000 0.434 83 S N 2.599 118.304 115.700 0.008 0.000 2.587 83 S HA 0.157 4.627 4.470 0.000 0.000 0.260 83 S C 1.405 176.012 174.600 0.011 0.000 1.353 83 S CA -0.345 57.861 58.200 0.010 0.000 0.995 83 S CB 0.287 63.492 63.200 0.009 0.000 0.912 83 S HN 0.505 nan 8.310 nan 0.000 0.568 84 I N 0.490 121.067 120.570 0.013 0.000 2.208 84 I HA -0.192 3.978 4.170 0.000 0.000 0.245 84 I C 2.438 178.561 176.117 0.011 0.000 1.097 84 I CA 1.630 62.938 61.300 0.013 0.000 1.363 84 I CB -0.559 37.450 38.000 0.014 0.000 1.051 84 I HN 0.707 nan 8.210 nan 0.000 0.413 85 D N 0.960 121.366 120.400 0.009 0.000 2.106 85 D HA -0.206 4.434 4.640 0.000 0.000 0.191 85 D C 2.096 178.400 176.300 0.007 0.000 0.997 85 D CA 1.568 55.573 54.000 0.007 0.000 0.834 85 D CB -0.093 40.711 40.800 0.006 0.000 0.956 85 D HN 0.434 nan 8.370 nan 0.000 0.448 86 E N 0.526 120.730 120.200 0.006 0.000 2.058 86 E HA -0.181 4.169 4.350 0.000 0.000 0.194 86 E C 2.193 178.797 176.600 0.006 0.000 0.997 86 E CA 0.902 57.305 56.400 0.005 0.000 0.801 86 E CB 0.009 29.712 29.700 0.005 0.000 0.746 86 E HN 0.262 nan 8.360 nan 0.000 0.450 87 K N 0.575 120.979 120.400 0.008 0.000 2.057 87 K HA -0.164 4.156 4.320 0.000 0.000 0.207 87 K C 2.182 178.788 176.600 0.009 0.000 1.049 87 K CA 0.794 57.086 56.287 0.008 0.000 0.931 87 K CB -0.314 32.192 32.500 0.010 0.000 0.714 87 K HN 0.004 nan 8.250 nan 0.000 0.440 88 L N 2.013 123.242 121.223 0.010 0.000 2.012 88 L HA -0.241 4.099 4.340 0.000 0.000 0.236 88 L C 0.889 177.765 176.870 0.009 0.000 1.099 88 L CA 1.984 56.831 54.840 0.011 0.000 0.821 88 L CB -0.564 41.501 42.059 0.010 0.000 0.918 88 L HN 0.070 nan 8.230 nan 0.000 0.445 89 E N 1.148 121.352 120.200 0.007 0.000 1.979 89 E HA 0.134 4.484 4.350 0.000 0.000 0.285 89 E C 0.033 176.636 176.600 0.006 0.000 1.188 89 E CA -0.027 56.377 56.400 0.006 0.000 1.214 89 E CB -0.468 29.235 29.700 0.005 0.000 1.210 89 E HN 0.365 nan 8.360 nan 0.000 0.477 90 K N 0.000 120.404 120.400 0.006 0.000 2.780 90 K HA 0.000 4.320 4.320 0.000 0.000 0.191 90 K CA 0.000 56.290 56.287 0.005 0.000 0.838 90 K CB 0.000 32.504 32.500 0.006 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543