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 3ic3_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXTGPKQQP LPPDVEGRED AIEVLRAFVL DGGLSIAFXR AFEDPEXWGL DATA SEQUENCE LLVDIARHAA RSYARESEYT EDEALERIVE XFEAELSRPT DTXXTTERTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.514 175.510 0.007 0.000 1.280 -1 N CA 0.000 53.054 53.050 0.007 0.000 0.885 -1 N CB 0.000 38.492 38.487 0.009 0.000 1.341 3 G N 2.118 110.922 108.800 0.006 0.000 2.753 3 G HA2 0.761 4.722 3.960 0.001 0.000 0.285 3 G HA3 0.761 4.722 3.960 0.001 0.000 0.285 3 G C -2.613 172.300 174.900 0.022 0.000 1.344 3 G CA -1.566 43.536 45.100 0.004 0.000 1.050 3 G HN 0.260 nan 8.290 nan 0.000 0.532 4 P HA 0.196 nan 4.420 nan 0.000 0.273 4 P C -0.682 176.692 177.300 0.124 0.000 1.250 4 P CA -0.541 62.613 63.100 0.090 0.000 0.793 4 P CB 0.644 32.419 31.700 0.125 0.000 1.011 5 K N 1.752 122.228 120.400 0.128 0.000 2.167 5 K HA 0.077 4.398 4.320 0.001 0.000 0.275 5 K C 0.087 176.747 176.600 0.101 0.000 1.103 5 K CA 0.409 56.748 56.287 0.088 0.000 0.963 5 K CB -0.984 31.548 32.500 0.054 0.000 1.243 5 K HN 0.307 nan 8.250 nan 0.000 0.407 6 Q N 1.831 121.694 119.800 0.105 0.000 2.317 6 Q HA 0.188 4.528 4.340 0.001 0.000 0.229 6 Q C -0.174 175.822 176.000 -0.008 0.000 0.984 6 Q CA -0.686 55.166 55.803 0.082 0.000 0.911 6 Q CB 0.885 29.695 28.738 0.120 0.000 1.217 6 Q HN 0.434 nan 8.270 nan 0.000 0.501 7 Q N 1.545 121.309 119.800 -0.061 0.000 2.243 7 Q HA 0.374 4.715 4.340 0.001 0.000 0.252 7 Q C -2.121 173.860 176.000 -0.033 0.000 0.909 7 Q CA -1.749 54.015 55.803 -0.065 0.000 0.922 7 Q CB 0.777 29.448 28.738 -0.111 0.000 1.215 7 Q HN 0.413 nan 8.270 nan 0.000 0.427 8 P HA 0.192 nan 4.420 nan 0.000 0.274 8 P C -0.262 177.023 177.300 -0.024 0.000 1.237 8 P CA -0.497 62.593 63.100 -0.016 0.000 0.793 8 P CB 0.564 32.256 31.700 -0.014 0.000 0.977 9 L N 2.402 123.614 121.223 -0.017 0.000 2.559 9 L HA 0.068 4.409 4.340 0.001 0.000 0.282 9 L C -1.782 175.072 176.870 -0.027 0.000 1.232 9 L CA -1.371 53.456 54.840 -0.022 0.000 0.885 9 L CB -0.744 41.306 42.059 -0.014 0.000 1.131 9 L HN 0.268 nan 8.230 nan 0.000 0.498 10 P HA 0.041 nan 4.420 nan 0.000 0.266 10 P C -2.009 175.275 177.300 -0.026 0.000 1.195 10 P CA -0.954 62.126 63.100 -0.034 0.000 0.768 10 P CB 0.177 31.851 31.700 -0.042 0.000 0.838 11 P HA -0.198 nan 4.420 nan 0.000 0.217 11 P C 0.950 178.239 177.300 -0.018 0.000 1.148 11 P CA 1.472 64.561 63.100 -0.018 0.000 0.828 11 P CB -0.166 31.525 31.700 -0.016 0.000 0.783 12 D N -1.157 119.230 120.400 -0.022 0.000 2.348 12 D HA -0.063 4.578 4.640 0.001 0.000 0.216 12 D C 1.534 177.820 176.300 -0.023 0.000 0.970 12 D CA 0.685 54.672 54.000 -0.022 0.000 0.889 12 D CB -0.825 39.960 40.800 -0.025 0.000 0.912 12 D HN 0.069 nan 8.370 nan 0.000 0.524 13 V N 0.352 120.251 119.914 -0.024 0.000 2.992 13 V HA -0.017 4.104 4.120 0.001 0.000 0.250 13 V C 0.874 176.958 176.094 -0.017 0.000 1.090 13 V CA 0.227 62.513 62.300 -0.023 0.000 1.101 13 V CB -0.405 31.401 31.823 -0.027 0.000 0.743 13 V HN 0.123 nan 8.190 nan 0.000 0.468 14 E N 0.511 120.702 120.200 -0.015 0.000 2.465 14 E HA 0.262 4.613 4.350 0.001 0.000 0.260 14 E C 1.308 177.902 176.600 -0.010 0.000 0.980 14 E CA 0.782 57.176 56.400 -0.011 0.000 0.927 14 E CB 0.287 29.981 29.700 -0.010 0.000 0.934 14 E HN 0.446 nan 8.360 nan 0.000 0.459 15 G N 3.562 112.357 108.800 -0.008 0.000 2.189 15 G HA2 -0.296 3.665 3.960 0.001 0.000 0.267 15 G HA3 -0.296 3.665 3.960 0.001 0.000 0.267 15 G C 0.124 175.020 174.900 -0.008 0.000 0.975 15 G CA -0.122 44.974 45.100 -0.006 0.000 0.644 15 G HN 0.372 nan 8.290 nan 0.000 0.537 16 R N 0.781 121.276 120.500 -0.010 0.000 2.204 16 R HA 0.269 4.610 4.340 0.001 0.000 0.341 16 R C 1.208 177.503 176.300 -0.010 0.000 1.035 16 R CA -0.405 55.689 56.100 -0.011 0.000 0.887 16 R CB 1.196 31.487 30.300 -0.015 0.000 1.114 16 R HN 0.464 nan 8.270 nan 0.000 0.473 17 E N 2.631 122.826 120.200 -0.007 0.000 2.265 17 E HA -0.180 4.171 4.350 0.001 0.000 0.196 17 E C 0.104 176.701 176.600 -0.007 0.000 0.996 17 E CA 1.263 57.660 56.400 -0.005 0.000 0.832 17 E CB 0.428 30.126 29.700 -0.003 0.000 0.756 17 E HN 0.526 nan 8.360 nan 0.000 0.491 18 D N -0.012 120.382 120.400 -0.010 0.000 2.349 18 D HA 0.053 4.693 4.640 0.001 0.000 0.215 18 D C 0.368 176.657 176.300 -0.019 0.000 1.016 18 D CA 0.144 54.136 54.000 -0.013 0.000 0.870 18 D CB -0.247 40.544 40.800 -0.015 0.000 0.917 18 D HN 0.125 nan 8.370 nan 0.000 0.524 19 A N 0.916 123.725 122.820 -0.019 0.000 2.409 19 A HA 0.499 4.820 4.320 0.001 0.000 0.267 19 A C 0.027 177.599 177.584 -0.019 0.000 1.127 19 A CA -0.341 51.681 52.037 -0.024 0.000 0.795 19 A CB 0.038 19.023 19.000 -0.024 0.000 1.061 19 A HN 0.249 nan 8.150 nan 0.000 0.502 20 I N 1.742 122.296 120.570 -0.026 0.000 2.436 20 I HA 0.231 4.402 4.170 0.001 0.000 0.289 20 I C 0.194 176.300 176.117 -0.019 0.000 1.010 20 I CA -0.384 60.907 61.300 -0.015 0.000 1.098 20 I CB 1.956 39.949 38.000 -0.013 0.000 1.266 20 I HN 0.792 nan 8.210 nan 0.000 0.434 21 E N 4.583 124.782 120.200 -0.001 0.000 2.265 21 E HA 0.124 4.475 4.350 0.001 0.000 0.272 21 E C 0.378 176.994 176.600 0.026 0.000 1.067 21 E CA -0.181 56.220 56.400 0.002 0.000 0.900 21 E CB 1.086 30.794 29.700 0.013 0.000 1.017 21 E HN 0.512 nan 8.360 nan 0.000 0.431 22 V N 5.690 125.607 119.914 0.005 0.000 2.407 22 V HA -0.010 4.111 4.120 0.001 0.000 0.245 22 V C 0.790 176.987 176.094 0.172 0.000 1.041 22 V CA 1.337 63.665 62.300 0.047 0.000 1.040 22 V CB -0.692 31.066 31.823 -0.108 0.000 0.671 22 V HN 0.680 nan 8.190 nan 0.000 0.455 23 L N -1.644 119.623 121.223 0.074 0.000 2.653 23 L HA 0.646 4.987 4.340 0.001 0.000 0.257 23 L C -1.331 175.503 176.870 -0.059 0.000 0.969 23 L CA -0.946 53.895 54.840 0.001 0.000 0.869 23 L CB 2.200 44.260 42.059 0.002 0.000 1.439 23 L HN -0.122 nan 8.230 nan 0.000 0.414 24 R N 2.232 122.676 120.500 -0.093 0.000 2.561 24 R HA 0.879 5.220 4.340 0.001 0.000 0.297 24 R C -1.088 175.156 176.300 -0.094 0.000 0.969 24 R CA -0.635 55.419 56.100 -0.077 0.000 0.879 24 R CB 2.260 32.605 30.300 0.076 0.000 1.178 24 R HN 0.877 nan 8.270 nan 0.000 0.445 25 A N 3.342 126.045 122.820 -0.195 0.000 2.356 25 A HA 0.775 5.096 4.320 0.001 0.000 0.310 25 A C -1.351 176.074 177.584 -0.264 0.000 1.075 25 A CA -0.544 51.421 52.037 -0.120 0.000 0.746 25 A CB 0.823 19.756 19.000 -0.111 0.000 1.221 25 A HN 0.558 nan 8.150 nan 0.000 0.443 26 F N 1.252 121.173 119.950 -0.048 0.000 2.532 26 F HA 0.521 5.049 4.527 0.002 0.000 0.321 26 F C 0.194 175.983 175.800 -0.019 0.000 1.089 26 F CA -0.732 57.251 58.000 -0.029 0.000 0.926 26 F CB 2.324 41.307 39.000 -0.028 0.000 1.168 26 F HN 0.317 nan 8.300 nan 0.000 0.459 27 V N 4.276 124.277 119.914 0.145 0.000 2.498 27 V HA 0.510 4.631 4.120 0.001 0.000 0.279 27 V C -0.718 175.443 176.094 0.112 0.000 1.048 27 V CA -0.360 61.998 62.300 0.096 0.000 0.967 27 V CB 1.370 33.223 31.823 0.051 0.000 0.988 27 V HN 0.566 nan 8.190 nan 0.000 0.473 28 L N 4.220 125.488 121.223 0.076 0.000 2.588 28 L HA 0.541 4.881 4.340 0.001 0.000 0.263 28 L C -0.471 176.419 176.870 0.033 0.000 0.935 28 L CA -0.065 54.806 54.840 0.052 0.000 0.891 28 L CB 1.959 44.043 42.059 0.042 0.000 1.318 28 L HN 0.652 nan 8.230 nan 0.000 0.409 29 D N 4.402 124.817 120.400 0.024 0.000 2.708 29 D HA -0.176 4.465 4.640 0.001 0.000 0.236 29 D C 1.069 177.380 176.300 0.017 0.000 1.146 29 D CA 1.885 55.895 54.000 0.016 0.000 0.662 29 D CB -1.005 39.801 40.800 0.011 0.000 1.059 29 D HN 1.413 nan 8.370 nan 0.000 0.428 30 G N -1.695 107.117 108.800 0.020 0.000 2.153 30 G HA2 -0.052 3.909 3.960 0.001 0.000 0.252 30 G HA3 -0.052 3.909 3.960 0.001 0.000 0.252 30 G C 0.627 175.539 174.900 0.020 0.000 0.994 30 G CA 0.659 45.770 45.100 0.018 0.000 0.698 30 G HN 1.086 nan 8.290 nan 0.000 0.521 31 G N -1.572 107.244 108.800 0.026 0.000 2.911 31 G HA2 0.746 4.707 3.960 0.001 0.000 0.299 31 G HA3 0.746 4.707 3.960 0.001 0.000 0.299 31 G C -1.170 173.755 174.900 0.041 0.000 1.283 31 G CA -0.872 44.246 45.100 0.030 0.000 0.805 31 G HN 0.716 nan 8.290 nan 0.000 0.548 32 L N 0.314 121.564 121.223 0.046 0.000 2.381 32 L HA 0.701 5.042 4.340 0.001 0.000 0.268 32 L C -0.345 176.561 176.870 0.060 0.000 0.997 32 L CA -0.893 53.982 54.840 0.059 0.000 0.818 32 L CB 2.385 44.476 42.059 0.053 0.000 1.310 32 L HN 0.513 nan 8.230 nan 0.000 0.416 33 S N 3.083 118.833 115.700 0.084 0.000 2.552 33 S HA 0.742 5.213 4.470 0.001 0.000 0.314 33 S C -0.888 173.763 174.600 0.085 0.000 1.099 33 S CA -0.421 57.819 58.200 0.066 0.000 1.070 33 S CB 0.581 63.801 63.200 0.033 0.000 0.998 33 S HN 0.425 nan 8.310 nan 0.000 0.474 34 I N 3.466 124.040 120.570 0.006 0.000 2.569 34 I HA 0.652 4.822 4.170 0.001 0.000 0.296 34 I C -0.097 175.920 176.117 -0.166 0.000 1.028 34 I CA -0.958 60.268 61.300 -0.124 0.000 1.082 34 I CB 2.106 39.925 38.000 -0.300 0.000 1.264 34 I HN 0.708 nan 8.210 nan 0.000 0.429 35 A N 5.860 128.565 122.820 -0.192 0.000 2.287 35 A HA 0.813 5.134 4.320 0.001 0.000 0.317 35 A C -1.089 176.382 177.584 -0.188 0.000 1.220 35 A CA -0.229 51.751 52.037 -0.095 0.000 0.835 35 A CB 0.320 19.327 19.000 0.013 0.000 1.180 35 A HN 0.514 nan 8.150 nan 0.000 0.500 39 A N 0.239 123.167 122.820 0.180 0.000 2.445 39 A HA 0.579 4.900 4.320 0.001 0.000 0.242 39 A C 0.747 178.537 177.584 0.343 0.000 1.075 39 A CA 0.365 52.524 52.037 0.205 0.000 0.777 39 A CB -0.034 19.046 19.000 0.133 0.000 1.013 39 A HN 1.046 nan 8.150 nan 0.000 0.493 40 F N 0.589 120.654 119.950 0.192 0.000 2.374 40 F HA 0.095 4.623 4.527 0.001 0.000 0.291 40 F C 1.386 177.380 175.800 0.323 0.000 1.084 40 F CA 1.695 59.890 58.000 0.324 0.000 1.413 40 F CB -0.098 39.008 39.000 0.176 0.000 1.099 40 F HN 0.904 nan 8.300 nan 0.000 0.534 41 E N 0.054 120.252 120.200 -0.004 0.000 3.871 41 E HA -0.353 3.998 4.350 0.001 0.000 0.238 41 E C -0.359 175.992 176.600 -0.416 0.000 1.237 41 E CA 1.804 58.088 56.400 -0.193 0.000 2.074 41 E CB -1.991 27.570 29.700 -0.231 0.000 1.805 41 E HN 0.607 nan 8.360 nan 0.000 0.314 42 D N -0.133 119.825 120.400 -0.736 0.000 2.623 42 D HA 0.281 4.922 4.640 0.001 0.000 0.241 42 D C -2.560 173.424 176.300 -0.526 0.000 1.241 42 D CA -1.120 52.526 54.000 -0.591 0.000 0.788 42 D CB 1.488 42.163 40.800 -0.207 0.000 1.413 42 D HN -0.082 nan 8.370 nan 0.000 0.429 43 P HA -0.071 nan 4.420 nan 0.000 0.220 43 P C -0.069 177.308 177.300 0.128 0.000 1.148 43 P CA 0.990 64.222 63.100 0.219 0.000 0.803 43 P CB 0.179 32.060 31.700 0.302 0.000 0.782 47 G N 1.536 110.446 108.800 0.185 0.000 2.418 47 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 47 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 47 G C 1.247 176.172 174.900 0.042 0.000 1.158 47 G CA 1.465 46.626 45.100 0.102 0.000 0.771 47 G HN 0.125 nan 8.290 nan 0.000 0.545 48 L N -0.373 120.851 121.223 0.001 0.000 2.046 48 L HA -0.019 4.322 4.340 0.001 0.000 0.208 48 L C 2.699 179.553 176.870 -0.027 0.000 1.077 48 L CA 0.465 55.288 54.840 -0.028 0.000 0.747 48 L CB -0.455 41.568 42.059 -0.060 0.000 0.896 48 L HN 0.224 nan 8.230 nan 0.000 0.432 49 L N -0.020 121.185 121.223 -0.030 0.000 2.017 49 L HA -0.203 4.138 4.340 0.001 0.000 0.208 49 L C 2.344 179.237 176.870 0.038 0.000 1.073 49 L CA 1.721 56.555 54.840 -0.010 0.000 0.745 49 L CB -0.422 41.631 42.059 -0.010 0.000 0.894 49 L HN 0.085 nan 8.230 nan 0.000 0.432 50 L N -1.795 119.471 121.223 0.071 0.000 2.017 50 L HA -0.224 4.117 4.340 0.001 0.000 0.208 50 L C 2.443 179.303 176.870 -0.017 0.000 1.073 50 L CA 1.216 56.078 54.840 0.036 0.000 0.745 50 L CB -0.686 41.392 42.059 0.032 0.000 0.894 50 L HN 0.110 nan 8.230 nan 0.000 0.432 51 V N -0.216 119.689 119.914 -0.016 0.000 2.343 51 V HA -0.301 3.820 4.120 0.001 0.000 0.247 51 V C 2.134 178.223 176.094 -0.008 0.000 1.051 51 V CA 1.942 64.227 62.300 -0.024 0.000 1.036 51 V CB -0.530 31.282 31.823 -0.018 0.000 0.654 51 V HN 0.440 nan 8.190 nan 0.000 0.451 52 D N -0.003 120.395 120.400 -0.003 0.000 2.097 52 D HA -0.124 4.517 4.640 0.001 0.000 0.195 52 D C 2.061 178.383 176.300 0.036 0.000 0.989 52 D CA 1.403 55.408 54.000 0.008 0.000 0.827 52 D CB -0.227 40.563 40.800 -0.016 0.000 0.966 52 D HN 0.398 nan 8.370 nan 0.000 0.456 53 I N 1.049 121.634 120.570 0.026 0.000 2.179 53 I HA -0.248 3.923 4.170 0.001 0.000 0.242 53 I C 2.468 178.626 176.117 0.068 0.000 1.088 53 I CA 1.053 62.383 61.300 0.050 0.000 1.357 53 I CB -0.219 37.803 38.000 0.037 0.000 1.051 53 I HN -0.074 nan 8.210 nan 0.000 0.409 54 A N 0.788 123.618 122.820 0.016 0.000 1.902 54 A HA -0.206 4.115 4.320 0.001 0.000 0.217 54 A C 2.398 179.993 177.584 0.019 0.000 1.181 54 A CA 1.578 53.611 52.037 -0.007 0.000 0.623 54 A CB -0.551 18.405 19.000 -0.072 0.000 0.818 54 A HN 0.311 nan 8.150 nan 0.000 0.443 55 R N -1.982 118.534 120.500 0.027 0.000 2.090 55 R HA -0.093 4.248 4.340 0.001 0.000 0.228 55 R C 2.241 178.569 176.300 0.046 0.000 1.110 55 R CA 1.429 57.545 56.100 0.027 0.000 0.973 55 R CB -0.445 29.868 30.300 0.022 0.000 0.869 55 R HN 0.829 nan 8.270 nan 0.000 0.440 56 H N 0.626 119.695 119.070 -0.001 0.000 2.321 56 H HA -0.020 4.537 4.556 0.001 0.000 0.300 56 H C 1.865 177.205 175.328 0.019 0.000 1.087 56 H CA 1.895 57.946 56.048 0.004 0.000 1.319 56 H CB -0.071 29.688 29.762 -0.005 0.000 1.379 56 H HN 0.213 nan 8.280 nan 0.000 0.501 57 A N 0.946 123.778 122.820 0.019 0.000 1.902 57 A HA -0.103 4.218 4.320 0.001 0.000 0.217 57 A C 2.621 180.207 177.584 0.003 0.000 1.181 57 A CA 1.824 53.853 52.037 -0.012 0.000 0.623 57 A CB -1.409 17.616 19.000 0.042 0.000 0.818 57 A HN 0.649 nan 8.150 nan 0.000 0.443 58 A N -0.341 122.497 122.820 0.029 0.000 1.902 58 A HA -0.163 4.158 4.320 0.001 0.000 0.217 58 A C 2.246 179.852 177.584 0.038 0.000 1.181 58 A CA 1.574 53.655 52.037 0.073 0.000 0.623 58 A CB -0.467 18.551 19.000 0.031 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.443 59 R N -0.238 120.239 120.500 -0.037 0.000 2.083 59 R HA -0.097 4.244 4.340 0.001 0.000 0.237 59 R C 2.546 178.810 176.300 -0.060 0.000 1.137 59 R CA 1.748 57.813 56.100 -0.059 0.000 0.951 59 R CB -0.398 29.845 30.300 -0.096 0.000 0.851 59 R HN 0.525 nan 8.270 nan 0.000 0.434 60 S N -0.064 115.555 115.700 -0.135 0.000 2.383 60 S HA -0.153 4.318 4.470 0.001 0.000 0.227 60 S C 1.578 176.223 174.600 0.076 0.000 1.026 60 S CA 0.897 59.047 58.200 -0.083 0.000 0.981 60 S CB -0.364 62.730 63.200 -0.176 0.000 0.818 60 S HN 0.335 nan 8.310 nan 0.000 0.472 61 Y N 2.536 122.811 120.300 -0.042 0.000 2.181 61 Y HA -0.021 4.529 4.550 0.001 0.000 0.288 61 Y C 2.508 178.439 175.900 0.052 0.000 1.146 61 Y CA 0.512 58.625 58.100 0.022 0.000 1.164 61 Y CB -1.167 37.319 38.460 0.043 0.000 0.982 61 Y HN 0.220 nan 8.280 nan 0.000 0.515 62 A N 0.448 123.324 122.820 0.093 0.000 1.972 62 A HA -0.162 4.159 4.320 0.001 0.000 0.219 62 A C 2.385 179.975 177.584 0.010 0.000 1.169 62 A CA 1.413 53.451 52.037 0.001 0.000 0.635 62 A CB -0.509 18.489 19.000 -0.003 0.000 0.810 62 A HN 0.459 nan 8.150 nan 0.000 0.446 63 R N -0.326 120.190 120.500 0.027 0.000 2.148 63 R HA -0.031 4.310 4.340 0.001 0.000 0.223 63 R C 0.456 176.772 176.300 0.027 0.000 1.088 63 R CA 1.061 57.170 56.100 0.017 0.000 0.985 63 R CB -0.037 30.268 30.300 0.009 0.000 0.880 63 R HN 0.446 nan 8.270 nan 0.000 0.451 64 E N 0.741 120.980 120.200 0.065 0.000 2.437 64 E HA 0.076 4.427 4.350 0.001 0.000 0.195 64 E C 0.116 176.757 176.600 0.068 0.000 1.029 64 E CA 0.024 56.468 56.400 0.073 0.000 0.948 64 E CB 0.697 30.460 29.700 0.105 0.000 1.082 64 E HN 0.199 nan 8.360 nan 0.000 0.456 65 S N -0.775 114.929 115.700 0.006 0.000 2.727 65 S HA 0.297 4.768 4.470 0.001 0.000 0.278 65 S C 0.292 174.801 174.600 -0.152 0.000 1.186 65 S CA -0.701 57.447 58.200 -0.087 0.000 0.836 65 S CB 1.343 64.449 63.200 -0.156 0.000 1.186 65 S HN -0.190 nan 8.310 nan 0.000 0.499 66 E N -0.246 119.789 120.200 -0.275 0.000 2.481 66 E HA 0.170 4.521 4.350 0.001 0.000 0.195 66 E C -0.507 175.963 176.600 -0.216 0.000 1.047 66 E CA 0.421 56.675 56.400 -0.243 0.000 0.867 66 E CB -0.368 29.170 29.700 -0.271 0.000 0.858 66 E HN 0.581 nan 8.360 nan 0.000 0.513 67 Y N 1.756 121.946 120.300 -0.183 0.000 2.336 67 Y HA 0.048 4.599 4.550 0.002 0.000 0.331 67 Y C 1.591 177.403 175.900 -0.147 0.000 1.211 67 Y CA -0.833 57.149 58.100 -0.197 0.000 1.346 67 Y CB 0.225 38.475 38.460 -0.351 0.000 1.271 67 Y HN -0.188 nan 8.280 nan 0.000 0.538 68 T N -1.711 112.895 114.554 0.086 0.000 2.766 68 T HA 0.103 4.453 4.350 0.001 0.000 0.295 68 T C 1.005 175.699 174.700 -0.010 0.000 1.024 68 T CA -0.510 61.601 62.100 0.019 0.000 1.018 68 T CB 0.677 69.550 68.868 0.008 0.000 1.002 68 T HN 0.732 nan 8.240 nan 0.000 0.532 69 E N 0.367 120.557 120.200 -0.016 0.000 2.118 69 E HA -0.170 4.180 4.350 0.001 0.000 0.195 69 E C 1.713 178.289 176.600 -0.040 0.000 0.992 69 E CA 1.412 57.798 56.400 -0.024 0.000 0.804 69 E CB -0.070 29.621 29.700 -0.015 0.000 0.741 69 E HN 0.635 nan 8.360 nan 0.000 0.458 70 D N 0.668 121.045 120.400 -0.039 0.000 2.097 70 D HA -0.153 4.487 4.640 0.001 0.000 0.195 70 D C 1.763 178.009 176.300 -0.089 0.000 0.989 70 D CA 1.082 55.053 54.000 -0.048 0.000 0.827 70 D CB -0.172 40.607 40.800 -0.034 0.000 0.966 70 D HN 0.248 nan 8.370 nan 0.000 0.456 71 E N 0.603 120.733 120.200 -0.116 0.000 2.077 71 E HA -0.114 4.237 4.350 0.001 0.000 0.193 71 E C 2.114 178.442 176.600 -0.454 0.000 0.989 71 E CA 1.002 57.254 56.400 -0.246 0.000 0.800 71 E CB -0.064 29.530 29.700 -0.176 0.000 0.746 71 E HN 0.189 nan 8.360 nan 0.000 0.452 72 A N 1.176 123.778 122.820 -0.362 0.000 1.902 72 A HA -0.184 4.137 4.320 0.001 0.000 0.217 72 A C 2.173 179.713 177.584 -0.073 0.000 1.181 72 A CA 1.135 52.984 52.037 -0.314 0.000 0.623 72 A CB -0.550 18.366 19.000 -0.141 0.000 0.818 72 A HN 0.224 nan 8.150 nan 0.000 0.443 73 L N -0.031 121.156 121.223 -0.060 0.000 2.046 73 L HA -0.136 4.205 4.340 0.001 0.000 0.208 73 L C 2.327 179.174 176.870 -0.038 0.000 1.077 73 L CA 2.741 57.567 54.840 -0.024 0.000 0.747 73 L CB -0.638 41.404 42.059 -0.029 0.000 0.896 73 L HN 0.526 nan 8.230 nan 0.000 0.432 74 E N -0.436 119.716 120.200 -0.080 0.000 2.058 74 E HA -0.242 4.109 4.350 0.001 0.000 0.194 74 E C 2.243 178.811 176.600 -0.054 0.000 0.997 74 E CA 1.421 57.780 56.400 -0.068 0.000 0.801 74 E CB -0.147 29.498 29.700 -0.092 0.000 0.746 74 E HN 0.278 nan 8.360 nan 0.000 0.450 75 R N 0.143 120.577 120.500 -0.110 0.000 2.073 75 R HA -0.074 4.267 4.340 0.001 0.000 0.234 75 R C 2.627 178.968 176.300 0.067 0.000 1.134 75 R CA 1.501 57.577 56.100 -0.039 0.000 0.952 75 R CB -0.924 29.321 30.300 -0.092 0.000 0.850 75 R HN 0.382 nan 8.270 nan 0.000 0.433 76 I N 0.424 121.047 120.570 0.089 0.000 2.226 76 I HA -0.256 3.914 4.170 0.001 0.000 0.245 76 I C 2.347 178.524 176.117 0.101 0.000 1.100 76 I CA 1.101 62.453 61.300 0.087 0.000 1.374 76 I CB -0.293 37.749 38.000 0.070 0.000 1.057 76 I HN -0.109 nan 8.210 nan 0.000 0.413 77 V N 0.326 120.283 119.914 0.071 0.000 2.343 77 V HA -0.220 3.900 4.120 0.001 0.000 0.247 77 V C 1.331 177.538 176.094 0.189 0.000 1.051 77 V CA 1.353 63.724 62.300 0.118 0.000 1.036 77 V CB -0.720 31.134 31.823 0.051 0.000 0.654 77 V HN 0.420 nan 8.190 nan 0.000 0.451 81 E N 1.444 121.628 120.200 -0.027 0.000 2.072 81 E HA -0.078 4.272 4.350 0.001 0.000 0.191 81 E C 2.139 178.654 176.600 -0.141 0.000 0.985 81 E CA 1.174 57.483 56.400 -0.153 0.000 0.801 81 E CB -0.235 29.481 29.700 0.026 0.000 0.750 81 E HN 0.491 nan 8.360 nan 0.000 0.452 82 A N 1.511 124.294 122.820 -0.061 0.000 1.883 82 A HA -0.253 4.067 4.320 0.001 0.000 0.217 82 A C 2.079 179.617 177.584 -0.077 0.000 1.186 82 A CA 1.862 53.870 52.037 -0.048 0.000 0.624 82 A CB -0.412 18.581 19.000 -0.010 0.000 0.822 82 A HN 0.140 nan 8.150 nan 0.000 0.444 83 E N -0.427 119.716 120.200 -0.095 0.000 2.106 83 E HA -0.124 4.226 4.350 0.001 0.000 0.192 83 E C 1.741 178.247 176.600 -0.156 0.000 0.984 83 E CA 0.990 57.332 56.400 -0.097 0.000 0.806 83 E CB -0.392 29.270 29.700 -0.062 0.000 0.750 83 E HN 0.390 nan 8.360 nan 0.000 0.458 84 L N 0.637 121.686 121.223 -0.289 0.000 2.131 84 L HA -0.109 4.231 4.340 0.001 0.000 0.210 84 L C 2.111 178.872 176.870 -0.181 0.000 1.092 84 L CA 2.131 56.781 54.840 -0.316 0.000 0.759 84 L CB -0.766 40.957 42.059 -0.559 0.000 0.903 84 L HN 0.272 nan 8.230 nan 0.000 0.435 85 S N -0.979 114.634 115.700 -0.144 0.000 2.607 85 S HA -0.097 4.373 4.470 0.001 0.000 0.224 85 S C 1.288 175.849 174.600 -0.065 0.000 0.969 85 S CA -0.301 57.845 58.200 -0.089 0.000 0.927 85 S CB -0.569 62.590 63.200 -0.069 0.000 0.772 85 S HN 0.462 nan 8.310 nan 0.000 0.533 86 R N 2.405 122.866 120.500 -0.066 0.000 2.489 86 R HA 0.243 4.584 4.340 0.001 0.000 0.287 86 R C -2.665 173.610 176.300 -0.042 0.000 1.053 86 R CA -1.667 54.406 56.100 -0.046 0.000 1.036 86 R CB 0.118 30.394 30.300 -0.040 0.000 0.966 86 R HN 0.183 nan 8.270 nan 0.000 0.432 87 P HA 0.009 nan 4.420 nan 0.000 0.268 87 P C -0.550 176.734 177.300 -0.026 0.000 1.205 87 P CA 0.144 63.226 63.100 -0.029 0.000 0.771 87 P CB 0.770 32.457 31.700 -0.023 0.000 0.858 88 T N -2.490 112.047 114.554 -0.027 0.000 3.213 88 T HA 0.189 4.540 4.350 0.001 0.000 0.240 88 T C 0.314 175.002 174.700 -0.020 0.000 1.033 88 T CA -0.461 61.625 62.100 -0.024 0.000 1.087 88 T CB -0.619 68.232 68.868 -0.028 0.000 1.119 88 T HN 0.142 nan 8.240 nan 0.000 0.571 89 D N 1.789 122.179 120.400 -0.017 0.000 2.213 89 D HA 0.016 4.656 4.640 0.001 0.000 0.205 89 D C 1.526 177.819 176.300 -0.012 0.000 0.961 89 D CA 0.902 54.893 54.000 -0.015 0.000 0.853 89 D CB 0.116 40.909 40.800 -0.013 0.000 0.967 89 D HN 0.684 nan 8.370 nan 0.000 0.496 94 T N -0.356 114.203 114.554 0.008 0.000 2.901 94 T HA 0.866 5.217 4.350 0.001 0.000 0.293 94 T C -1.114 173.592 174.700 0.010 0.000 1.084 94 T CA -0.857 61.247 62.100 0.008 0.000 1.008 94 T CB 2.428 71.300 68.868 0.007 0.000 1.170 94 T HN 0.878 nan 8.240 nan 0.000 0.509 95 E N 0.078 120.283 120.200 0.009 0.000 2.367 95 E HA 0.623 4.974 4.350 0.001 0.000 0.273 95 E C -1.215 175.391 176.600 0.010 0.000 0.903 95 E CA -1.085 55.322 56.400 0.011 0.000 0.764 95 E CB 2.722 32.427 29.700 0.009 0.000 1.252 95 E HN 0.540 nan 8.360 nan 0.000 0.446 96 R N 1.008 121.515 120.500 0.012 0.000 2.513 96 R HA 0.468 4.809 4.340 0.001 0.000 0.301 96 R C -1.570 174.737 176.300 0.011 0.000 0.968 96 R CA -0.281 55.825 56.100 0.010 0.000 0.872 96 R CB 1.902 32.208 30.300 0.010 0.000 1.177 96 R HN 0.506 nan 8.270 nan 0.000 0.444 97 T N 2.357 116.916 114.554 0.009 0.000 2.912 97 T HA 0.588 4.939 4.350 0.001 0.000 0.299 97 T C -1.278 173.427 174.700 0.008 0.000 1.052 97 T CA -0.391 61.715 62.100 0.009 0.000 0.996 97 T CB 1.193 70.066 68.868 0.009 0.000 1.070 97 T HN 0.662 nan 8.240 nan 0.000 0.465 98 Q N 0.000 119.805 119.800 0.008 0.000 2.315 98 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 98 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 98 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481