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 3m0w_1_D DATA FIRST_RESID 3 DATA SEQUENCE CPLEKALDVM VSTFHKYSGK EGDKFKLNKS ELKELLTREL PSFLXXXXDE DATA SEQUENCE AAFQKLMSNL DSNRDNEVDF QEYCVFLSCI AMMCNEFFEG 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.996 174.990 0.011 0.000 1.270 3 C CA 0.000 59.023 59.018 0.008 0.000 1.963 3 C CB 0.000 27.745 27.740 0.008 0.000 2.134 4 P HA -0.162 nan 4.420 nan 0.000 0.216 4 P C 1.677 178.984 177.300 0.011 0.000 1.153 4 P CA 0.990 64.097 63.100 0.011 0.000 0.858 4 P CB 0.269 31.974 31.700 0.009 0.000 0.789 5 L N 0.061 121.288 121.223 0.007 0.000 2.027 5 L HA -0.131 4.210 4.340 0.002 0.000 0.206 5 L C 2.127 179.005 176.870 0.013 0.000 1.074 5 L CA 1.900 56.743 54.840 0.005 0.000 0.745 5 L CB -1.219 40.839 42.059 -0.003 0.000 0.898 5 L HN -0.067 nan 8.230 nan 0.000 0.433 6 E N -0.616 119.593 120.200 0.014 0.000 2.110 6 E HA -0.286 4.065 4.350 0.002 0.000 0.193 6 E C 2.139 178.756 176.600 0.029 0.000 0.988 6 E CA 1.313 57.725 56.400 0.020 0.000 0.804 6 E CB -0.105 29.605 29.700 0.016 0.000 0.745 6 E HN 0.426 nan 8.360 nan 0.000 0.458 7 K N 0.569 120.985 120.400 0.027 0.000 2.147 7 K HA -0.124 4.197 4.320 0.002 0.000 0.205 7 K C 2.052 178.679 176.600 0.044 0.000 1.049 7 K CA 1.012 57.319 56.287 0.034 0.000 0.936 7 K CB -0.037 32.481 32.500 0.029 0.000 0.722 7 K HN 0.066 nan 8.250 nan 0.000 0.446 8 A N 1.211 124.053 122.820 0.036 0.000 1.902 8 A HA -0.130 4.191 4.320 0.002 0.000 0.217 8 A C 2.070 179.688 177.584 0.057 0.000 1.181 8 A CA 1.258 53.319 52.037 0.039 0.000 0.623 8 A CB -0.600 18.413 19.000 0.021 0.000 0.818 8 A HN 0.298 nan 8.150 nan 0.000 0.443 9 L N -0.452 120.804 121.223 0.055 0.000 2.046 9 L HA -0.215 4.126 4.340 0.002 0.000 0.208 9 L C 2.492 179.427 176.870 0.109 0.000 1.077 9 L CA 1.654 56.541 54.840 0.078 0.000 0.747 9 L CB -0.587 41.510 42.059 0.063 0.000 0.896 9 L HN 0.413 nan 8.230 nan 0.000 0.432 10 D N 0.061 120.513 120.400 0.087 0.000 2.106 10 D HA -0.179 4.462 4.640 0.002 0.000 0.191 10 D C 2.173 178.548 176.300 0.125 0.000 0.997 10 D CA 1.463 55.520 54.000 0.094 0.000 0.834 10 D CB -0.042 40.798 40.800 0.067 0.000 0.956 10 D HN 0.052 nan 8.370 nan 0.000 0.448 11 V N 0.516 120.499 119.914 0.114 0.000 2.343 11 V HA -0.260 3.861 4.120 0.002 0.000 0.247 11 V C 2.732 178.942 176.094 0.193 0.000 1.051 11 V CA 1.761 64.141 62.300 0.132 0.000 1.036 11 V CB -0.427 31.457 31.823 0.102 0.000 0.654 11 V HN 0.283 nan 8.190 nan 0.000 0.451 12 M N -0.895 118.826 119.600 0.201 0.000 2.086 12 M HA -0.165 4.316 4.480 0.002 0.000 0.261 12 M C 2.143 178.718 176.300 0.459 0.000 1.067 12 M CA 1.751 57.227 55.300 0.293 0.000 1.116 12 M CB -0.450 32.270 32.600 0.200 0.000 1.348 12 M HN 0.235 nan 8.290 nan 0.000 0.407 13 V N -0.897 119.252 119.914 0.392 0.000 2.379 13 V HA -0.183 3.938 4.120 0.002 0.000 0.245 13 V C 2.263 178.581 176.094 0.374 0.000 1.044 13 V CA 1.873 64.433 62.300 0.432 0.000 1.036 13 V CB -0.589 31.386 31.823 0.253 0.000 0.664 13 V HN 0.403 nan 8.190 nan 0.000 0.453 14 S N -0.190 115.678 115.700 0.280 0.000 2.383 14 S HA -0.175 4.296 4.470 0.002 0.000 0.227 14 S C 2.091 176.830 174.600 0.233 0.000 1.026 14 S CA 1.784 60.127 58.200 0.238 0.000 0.981 14 S CB -0.389 62.901 63.200 0.151 0.000 0.818 14 S HN 0.653 nan 8.310 nan 0.000 0.472 15 T N 1.891 116.597 114.554 0.254 0.000 2.788 15 T HA -0.073 4.278 4.350 0.002 0.000 0.268 15 T C 1.403 176.255 174.700 0.253 0.000 1.044 15 T CA 1.148 63.412 62.100 0.272 0.000 1.139 15 T CB -0.430 68.637 68.868 0.331 0.000 0.867 15 T HN 0.440 nan 8.240 nan 0.000 0.454 16 F N 1.708 121.637 119.950 -0.034 0.000 2.095 16 F HA -0.193 4.335 4.527 0.001 0.000 0.298 16 F C 2.421 178.114 175.800 -0.178 0.000 1.104 16 F CA 1.520 59.306 58.000 -0.357 0.000 1.232 16 F CB -0.282 38.310 39.000 -0.679 0.000 0.987 16 F HN 0.272 nan 8.300 nan 0.000 0.475 17 H N -0.015 119.117 119.070 0.104 0.000 2.502 17 H HA -0.039 4.518 4.556 0.002 0.000 0.283 17 H C 2.172 177.441 175.328 -0.099 0.000 1.015 17 H CA 1.096 57.147 56.048 0.004 0.000 1.298 17 H CB -0.261 29.581 29.762 0.134 0.000 1.411 17 H HN 0.360 nan 8.280 nan 0.000 0.556 18 K N 0.466 120.859 120.400 -0.012 0.000 2.209 18 K HA -0.160 4.161 4.320 0.002 0.000 0.204 18 K C 0.863 177.217 176.600 -0.410 0.000 1.048 18 K CA 1.354 57.505 56.287 -0.226 0.000 0.940 18 K CB 0.157 32.459 32.500 -0.329 0.000 0.729 18 K HN 0.214 nan 8.250 nan 0.000 0.451 19 Y N -0.600 119.616 120.300 -0.141 0.000 2.535 19 Y HA 0.040 4.591 4.550 0.001 0.000 0.266 19 Y C 2.540 178.294 175.900 -0.243 0.000 1.088 19 Y CA 0.527 58.528 58.100 -0.166 0.000 1.285 19 Y CB 0.299 38.669 38.460 -0.149 0.000 1.166 19 Y HN 0.145 nan 8.280 nan 0.000 0.525 20 S N -0.696 114.842 115.700 -0.269 0.000 2.383 20 S HA -0.072 4.399 4.470 0.002 0.000 0.227 20 S C 2.062 176.551 174.600 -0.186 0.000 1.026 20 S CA 1.122 59.111 58.200 -0.352 0.000 0.981 20 S CB -0.884 61.888 63.200 -0.713 0.000 0.818 20 S HN 0.371 nan 8.310 nan 0.000 0.472 21 G N 0.770 109.482 108.800 -0.147 0.000 3.181 21 G HA2 0.181 4.142 3.960 0.002 0.000 0.219 21 G HA3 0.181 4.142 3.960 0.002 0.000 0.219 21 G C 1.214 176.040 174.900 -0.123 0.000 1.182 21 G CA -0.279 44.730 45.100 -0.150 0.000 0.791 21 G HN 0.480 nan 8.290 nan 0.000 0.537 22 K N 0.128 120.469 120.400 -0.099 0.000 2.007 22 K HA 0.040 4.361 4.320 0.002 0.000 0.206 22 K C 0.637 177.197 176.600 -0.067 0.000 1.047 22 K CA 0.968 57.211 56.287 -0.075 0.000 0.937 22 K CB 0.094 32.566 32.500 -0.046 0.000 0.718 22 K HN 0.526 nan 8.250 nan 0.000 0.438 23 E N -1.270 118.891 120.200 -0.065 0.000 2.416 23 E HA 0.465 4.816 4.350 0.002 0.000 0.273 23 E C 0.110 176.673 176.600 -0.062 0.000 0.935 23 E CA -0.772 55.593 56.400 -0.057 0.000 0.784 23 E CB 1.700 31.375 29.700 -0.042 0.000 1.301 23 E HN 0.152 nan 8.360 nan 0.000 0.454 24 G N 1.736 110.505 108.800 -0.052 0.000 2.596 24 G HA2 -0.328 3.633 3.960 0.002 0.000 0.295 24 G HA3 -0.328 3.633 3.960 0.002 0.000 0.295 24 G C -0.265 174.599 174.900 -0.060 0.000 1.240 24 G CA 0.428 45.502 45.100 -0.043 0.000 0.985 24 G HN 0.772 nan 8.290 nan 0.000 0.555 25 D N 0.920 121.298 120.400 -0.038 0.000 2.472 25 D HA 0.308 4.949 4.640 0.002 0.000 0.248 25 D C 1.855 178.085 176.300 -0.116 0.000 1.174 25 D CA 0.658 54.634 54.000 -0.040 0.000 0.883 25 D CB 0.964 41.786 40.800 0.037 0.000 1.149 25 D HN 0.359 nan 8.370 nan 0.000 0.488 26 K N 3.127 123.357 120.400 -0.283 0.000 2.288 26 K HA -0.060 4.261 4.320 0.002 0.000 0.201 26 K C 1.168 177.511 176.600 -0.427 0.000 1.048 26 K CA 0.668 56.673 56.287 -0.470 0.000 0.956 26 K CB -0.338 31.705 32.500 -0.762 0.000 0.746 26 K HN 0.524 nan 8.250 nan 0.000 0.461 27 F N 0.978 121.006 119.950 0.130 0.000 2.684 27 F HA 0.344 4.872 4.527 0.001 0.000 0.298 27 F C 0.276 176.246 175.800 0.285 0.000 1.120 27 F CA -0.551 57.603 58.000 0.258 0.000 1.332 27 F CB 0.242 39.398 39.000 0.259 0.000 0.986 27 F HN -0.215 nan 8.300 nan 0.000 0.524 28 K N 0.504 121.039 120.400 0.225 0.000 2.502 28 K HA 0.650 4.971 4.320 0.002 0.000 0.257 28 K C -0.791 175.813 176.600 0.006 0.000 0.938 28 K CA -0.699 55.710 56.287 0.204 0.000 0.819 28 K CB 2.647 35.255 32.500 0.180 0.000 1.333 28 K HN 0.056 nan 8.250 nan 0.000 0.434 29 L N 3.424 124.655 121.223 0.013 0.000 2.257 29 L HA 0.417 4.758 4.340 0.002 0.000 0.290 29 L C 0.517 177.386 176.870 -0.001 0.000 1.044 29 L CA -0.756 54.050 54.840 -0.057 0.000 0.810 29 L CB 0.745 42.769 42.059 -0.058 0.000 1.193 29 L HN 0.799 nan 8.230 nan 0.000 0.425 30 N N 2.933 121.621 118.700 -0.020 0.000 2.379 30 N HA 0.129 4.870 4.740 0.002 0.000 0.260 30 N C 0.768 176.264 175.510 -0.023 0.000 1.254 30 N CA -0.717 52.325 53.050 -0.012 0.000 0.958 30 N CB 0.525 39.000 38.487 -0.019 0.000 1.208 30 N HN 0.505 nan 8.380 nan 0.000 0.532 31 K N -1.204 119.180 120.400 -0.026 0.000 2.074 31 K HA -0.235 4.086 4.320 0.002 0.000 0.209 31 K C 1.750 178.294 176.600 -0.093 0.000 1.048 31 K CA 1.871 58.131 56.287 -0.046 0.000 0.926 31 K CB -0.578 31.892 32.500 -0.050 0.000 0.713 31 K HN 0.486 nan 8.250 nan 0.000 0.444 32 S N 1.082 116.731 115.700 -0.086 0.000 2.355 32 S HA -0.149 4.322 4.470 0.002 0.000 0.222 32 S C 1.889 176.442 174.600 -0.077 0.000 1.031 32 S CA 1.245 59.386 58.200 -0.099 0.000 0.993 32 S CB -0.160 62.998 63.200 -0.069 0.000 0.859 32 S HN 0.457 nan 8.310 nan 0.000 0.453 33 E N 0.388 120.558 120.200 -0.049 0.000 2.077 33 E HA -0.126 4.225 4.350 0.002 0.000 0.193 33 E C 2.092 178.649 176.600 -0.073 0.000 0.989 33 E CA 1.232 57.615 56.400 -0.028 0.000 0.800 33 E CB -0.306 29.375 29.700 -0.031 0.000 0.746 33 E HN 0.415 nan 8.360 nan 0.000 0.452 34 L N 1.821 123.010 121.223 -0.055 0.000 2.046 34 L HA -0.187 4.154 4.340 0.002 0.000 0.208 34 L C 2.203 179.078 176.870 0.009 0.000 1.077 34 L CA 1.837 56.664 54.840 -0.022 0.000 0.747 34 L CB -0.259 41.815 42.059 0.025 0.000 0.896 34 L HN -0.084 nan 8.230 nan 0.000 0.432 35 K N -0.550 119.826 120.400 -0.040 0.000 2.032 35 K HA -0.232 4.089 4.320 0.002 0.000 0.209 35 K C 2.053 178.633 176.600 -0.034 0.000 1.048 35 K CA 1.965 58.199 56.287 -0.088 0.000 0.927 35 K CB -0.134 32.111 32.500 -0.426 0.000 0.712 35 K HN 0.472 nan 8.250 nan 0.000 0.441 36 E N 0.625 120.762 120.200 -0.106 0.000 2.051 36 E HA -0.215 4.136 4.350 0.002 0.000 0.192 36 E C 2.106 178.483 176.600 -0.371 0.000 0.991 36 E CA 1.269 57.590 56.400 -0.130 0.000 0.799 36 E CB -0.114 29.578 29.700 -0.014 0.000 0.748 36 E HN 0.304 nan 8.360 nan 0.000 0.449 37 L N 0.833 121.649 121.223 -0.678 0.000 2.012 37 L HA -0.227 4.114 4.340 0.002 0.000 0.210 37 L C 2.269 179.005 176.870 -0.224 0.000 1.073 37 L CA 1.212 55.548 54.840 -0.841 0.000 0.748 37 L CB -0.111 41.599 42.059 -0.581 0.000 0.891 37 L HN 0.165 nan 8.230 nan 0.000 0.431 38 L N -0.834 120.378 121.223 -0.018 0.000 2.046 38 L HA -0.214 4.127 4.340 0.002 0.000 0.208 38 L C 2.499 179.445 176.870 0.126 0.000 1.077 38 L CA 1.835 56.756 54.840 0.136 0.000 0.747 38 L CB -0.821 41.379 42.059 0.235 0.000 0.896 38 L HN 0.281 nan 8.230 nan 0.000 0.432 39 T N -0.691 113.933 114.554 0.116 0.000 2.737 39 T HA -0.188 4.163 4.350 0.002 0.000 0.265 39 T C 2.344 177.089 174.700 0.075 0.000 1.038 39 T CA 1.922 64.090 62.100 0.113 0.000 1.144 39 T CB -0.282 68.653 68.868 0.113 0.000 0.866 39 T HN 0.465 nan 8.240 nan 0.000 0.434 40 R N 1.371 121.897 120.500 0.042 0.000 2.161 40 R HA 0.137 4.478 4.340 0.002 0.000 0.213 40 R C 1.990 178.345 176.300 0.092 0.000 1.055 40 R CA 0.978 57.126 56.100 0.080 0.000 0.996 40 R CB -0.499 29.884 30.300 0.138 0.000 0.901 40 R HN 0.380 nan 8.270 nan 0.000 0.456 41 E N -0.602 119.639 120.200 0.068 0.000 2.372 41 E HA 0.243 4.594 4.350 0.002 0.000 0.201 41 E C 0.293 176.950 176.600 0.095 0.000 0.938 41 E CA 0.282 56.742 56.400 0.101 0.000 0.944 41 E CB 0.861 30.635 29.700 0.123 0.000 0.937 41 E HN 0.435 nan 8.360 nan 0.000 0.495 42 L N 2.624 123.909 121.223 0.103 0.000 2.960 42 L HA 0.208 4.549 4.340 0.002 0.000 0.274 42 L C -1.731 175.229 176.870 0.150 0.000 1.327 42 L CA -0.950 53.964 54.840 0.123 0.000 0.860 42 L CB 1.133 43.278 42.059 0.144 0.000 1.239 42 L HN -0.121 nan 8.230 nan 0.000 0.551 43 P HA -0.105 nan 4.420 nan 0.000 0.220 43 P C 1.351 178.696 177.300 0.075 0.000 1.148 43 P CA 1.098 64.250 63.100 0.087 0.000 0.803 43 P CB 0.435 32.173 31.700 0.064 0.000 0.782 44 S N -0.924 114.825 115.700 0.083 0.000 2.402 44 S HA -0.090 4.381 4.470 0.002 0.000 0.229 44 S C 1.554 176.207 174.600 0.088 0.000 1.021 44 S CA 0.650 58.887 58.200 0.063 0.000 0.974 44 S CB -0.966 62.264 63.200 0.050 0.000 0.800 44 S HN 0.137 nan 8.310 nan 0.000 0.484 45 F N 2.161 122.108 119.950 -0.006 0.000 2.128 45 F HA 0.219 4.747 4.527 0.001 0.000 0.295 45 F C 0.848 176.638 175.800 -0.016 0.000 1.100 45 F CA 0.629 58.629 58.000 -0.001 0.000 1.260 45 F CB -0.301 38.720 39.000 0.034 0.000 1.009 45 F HN 0.019 nan 8.300 nan 0.000 0.476 52 E N 0.292 120.582 120.200 0.150 0.000 2.391 52 E HA 0.293 4.644 4.350 0.002 0.000 0.206 52 E C 1.817 178.507 176.600 0.150 0.000 0.851 52 E CA 0.680 57.172 56.400 0.153 0.000 1.059 52 E CB 0.623 30.356 29.700 0.055 0.000 1.065 52 E HN 0.392 nan 8.360 nan 0.000 0.512 53 A N 1.614 124.489 122.820 0.092 0.000 1.873 53 A HA -0.007 4.314 4.320 0.002 0.000 0.215 53 A C 2.377 179.996 177.584 0.058 0.000 1.186 53 A CA 1.851 53.925 52.037 0.062 0.000 0.616 53 A CB -0.657 18.363 19.000 0.033 0.000 0.823 53 A HN 0.295 nan 8.150 nan 0.000 0.442 54 A N -1.511 121.331 122.820 0.038 0.000 1.972 54 A HA -0.020 4.301 4.320 0.002 0.000 0.219 54 A C 2.000 179.560 177.584 -0.039 0.000 1.169 54 A CA 1.363 53.382 52.037 -0.030 0.000 0.635 54 A CB -0.710 18.233 19.000 -0.095 0.000 0.810 54 A HN 0.493 nan 8.150 nan 0.000 0.446 55 F N -0.557 119.385 119.950 -0.014 0.000 2.146 55 F HA -0.195 4.333 4.527 0.002 0.000 0.298 55 F C 2.698 178.488 175.800 -0.016 0.000 1.096 55 F CA 1.793 59.786 58.000 -0.012 0.000 1.275 55 F CB -0.033 38.959 39.000 -0.013 0.000 1.008 55 F HN 0.250 nan 8.300 nan 0.000 0.480 56 Q N 1.362 121.274 119.800 0.187 0.000 2.124 56 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 56 Q C 2.262 178.296 176.000 0.057 0.000 0.977 56 Q CA 2.506 58.368 55.803 0.099 0.000 0.850 56 Q CB -0.535 28.244 28.738 0.068 0.000 0.901 56 Q HN 0.325 nan 8.270 nan 0.000 0.429 57 K N -0.134 120.290 120.400 0.040 0.000 2.097 57 K HA -0.074 4.247 4.320 0.002 0.000 0.206 57 K C 2.023 178.628 176.600 0.009 0.000 1.049 57 K CA 1.419 57.716 56.287 0.017 0.000 0.933 57 K CB -0.811 31.691 32.500 0.003 0.000 0.717 57 K HN 0.246 nan 8.250 nan 0.000 0.442 58 L N -0.353 120.870 121.223 0.001 0.000 2.044 58 L HA 0.038 4.379 4.340 0.002 0.000 0.205 58 L C 2.715 179.564 176.870 -0.035 0.000 1.075 58 L CA 1.916 56.742 54.840 -0.024 0.000 0.747 58 L CB -0.436 41.590 42.059 -0.056 0.000 0.903 58 L HN 0.480 nan 8.230 nan 0.000 0.435 59 M N -1.177 118.433 119.600 0.016 0.000 2.144 59 M HA -0.213 4.268 4.480 0.002 0.000 0.260 59 M C 2.531 178.833 176.300 0.004 0.000 1.067 59 M CA 1.843 57.152 55.300 0.016 0.000 1.095 59 M CB -0.688 31.946 32.600 0.056 0.000 1.365 59 M HN 0.239 nan 8.290 nan 0.000 0.406 60 S N -0.171 115.536 115.700 0.011 0.000 2.355 60 S HA -0.119 4.352 4.470 0.002 0.000 0.222 60 S C 1.838 176.440 174.600 0.004 0.000 1.031 60 S CA 1.576 59.782 58.200 0.010 0.000 0.993 60 S CB -0.374 62.835 63.200 0.015 0.000 0.859 60 S HN 0.632 nan 8.310 nan 0.000 0.453 61 N N 1.565 120.263 118.700 -0.002 0.000 2.120 61 N HA 0.008 4.749 4.740 0.002 0.000 0.188 61 N C 1.714 177.218 175.510 -0.010 0.000 1.024 61 N CA 1.258 54.307 53.050 -0.000 0.000 0.852 61 N CB -0.533 37.959 38.487 0.008 0.000 1.003 61 N HN 0.427 nan 8.380 nan 0.000 0.424 62 L N -0.167 121.029 121.223 -0.044 0.000 2.179 62 L HA -0.023 4.318 4.340 0.002 0.000 0.208 62 L C 0.384 177.250 176.870 -0.006 0.000 1.096 62 L CA 0.591 55.400 54.840 -0.051 0.000 0.779 62 L CB -0.450 41.521 42.059 -0.146 0.000 0.922 62 L HN 0.015 nan 8.230 nan 0.000 0.443 63 D N 0.269 120.670 120.400 0.002 0.000 2.551 63 D HA 0.013 4.654 4.640 0.002 0.000 0.223 63 D C 1.372 177.685 176.300 0.021 0.000 1.144 63 D CA 0.022 54.035 54.000 0.021 0.000 1.025 63 D CB 0.536 41.350 40.800 0.024 0.000 1.085 63 D HN 0.101 nan 8.370 nan 0.000 0.506 64 S N 2.211 117.924 115.700 0.021 0.000 2.428 64 S HA -0.190 4.281 4.470 0.002 0.000 0.230 64 S C 1.611 176.224 174.600 0.022 0.000 1.014 64 S CA 0.335 58.547 58.200 0.019 0.000 0.957 64 S CB -0.262 62.948 63.200 0.017 0.000 0.784 64 S HN 0.555 nan 8.310 nan 0.000 0.499 65 N N 1.372 120.088 118.700 0.027 0.000 2.398 65 N HA 0.024 4.765 4.740 0.002 0.000 0.188 65 N C 0.846 176.373 175.510 0.028 0.000 1.122 65 N CA 0.797 53.863 53.050 0.028 0.000 0.866 65 N CB -0.856 37.651 38.487 0.034 0.000 0.970 65 N HN 0.578 nan 8.380 nan 0.000 0.462 66 R N 0.840 121.356 120.500 0.027 0.000 3.525 66 R HA -0.146 4.195 4.340 0.002 0.000 0.276 66 R C 0.350 176.666 176.300 0.027 0.000 1.116 66 R CA 1.507 57.622 56.100 0.024 0.000 0.745 66 R CB -3.350 26.962 30.300 0.020 0.000 1.185 66 R HN 0.828 nan 8.270 nan 0.000 0.454 67 D N -1.773 118.647 120.400 0.033 0.000 2.358 67 D HA 0.179 4.820 4.640 0.002 0.000 0.224 67 D C 0.952 177.273 176.300 0.034 0.000 1.123 67 D CA 0.916 54.937 54.000 0.035 0.000 0.833 67 D CB -0.945 39.881 40.800 0.044 0.000 0.946 67 D HN 1.840 nan 8.370 nan 0.000 0.505 68 N N 0.025 118.743 118.700 0.031 0.000 2.909 68 N HA -0.221 4.520 4.740 0.002 0.000 0.242 68 N C 0.016 175.544 175.510 0.031 0.000 0.975 68 N CA 1.684 54.749 53.050 0.026 0.000 0.921 68 N CB -2.051 36.448 38.487 0.020 0.000 1.112 68 N HN 0.609 nan 8.380 nan 0.000 0.581 69 E N -1.579 118.648 120.200 0.045 0.000 2.429 69 E HA 0.656 5.007 4.350 0.002 0.000 0.276 69 E C -1.113 175.537 176.600 0.084 0.000 0.953 69 E CA -0.801 55.634 56.400 0.058 0.000 0.787 69 E CB 2.473 32.212 29.700 0.064 0.000 1.307 69 E HN 0.220 nan 8.360 nan 0.000 0.458 70 V N 2.641 122.623 119.914 0.113 0.000 2.328 70 V HA 0.110 4.231 4.120 0.002 0.000 0.278 70 V C -0.279 175.989 176.094 0.290 0.000 1.021 70 V CA -0.621 61.780 62.300 0.167 0.000 0.838 70 V CB 0.735 32.660 31.823 0.170 0.000 0.999 70 V HN 0.658 nan 8.190 nan 0.000 0.447 71 D N 2.918 123.465 120.400 0.244 0.000 2.423 71 D HA 0.110 4.751 4.640 0.002 0.000 0.255 71 D C 0.989 177.369 176.300 0.133 0.000 1.174 71 D CA -0.689 53.485 54.000 0.291 0.000 1.008 71 D CB 0.688 41.602 40.800 0.191 0.000 1.101 71 D HN 0.247 nan 8.370 nan 0.000 0.516 72 F N -0.432 119.353 119.950 -0.277 0.000 2.161 72 F HA -0.161 4.367 4.527 0.002 0.000 0.300 72 F C 2.351 178.012 175.800 -0.232 0.000 1.089 72 F CA 1.760 59.300 58.000 -0.765 0.000 1.282 72 F CB -0.128 38.432 39.000 -0.733 0.000 1.010 72 F HN 0.453 nan 8.300 nan 0.000 0.485 73 Q N 0.103 119.859 119.800 -0.074 0.000 2.084 73 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 73 Q C 2.106 178.040 176.000 -0.110 0.000 0.978 73 Q CA 1.970 57.720 55.803 -0.088 0.000 0.844 73 Q CB -0.161 28.587 28.738 0.015 0.000 0.898 73 Q HN 0.552 nan 8.270 nan 0.000 0.426 74 E N -0.680 119.500 120.200 -0.033 0.000 2.150 74 E HA -0.212 4.139 4.350 0.002 0.000 0.193 74 E C 1.663 178.276 176.600 0.021 0.000 0.985 74 E CA 0.927 57.331 56.400 0.006 0.000 0.814 74 E CB -0.160 29.571 29.700 0.052 0.000 0.752 74 E HN 0.431 nan 8.360 nan 0.000 0.466 75 Y N 0.871 121.071 120.300 -0.167 0.000 2.200 75 Y HA -0.258 4.293 4.550 0.002 0.000 0.290 75 Y C 2.229 177.985 175.900 -0.241 0.000 1.137 75 Y CA 1.141 59.154 58.100 -0.145 0.000 1.163 75 Y CB -0.439 37.848 38.460 -0.287 0.000 0.988 75 Y HN 0.019 nan 8.280 nan 0.000 0.518 76 C N -0.827 118.177 119.300 -0.493 0.000 2.432 76 C HA -0.165 4.296 4.460 0.002 0.000 0.277 76 C C 2.805 177.610 174.990 -0.308 0.000 1.249 76 C CA 1.191 59.914 59.018 -0.491 0.000 1.725 76 C CB -1.243 26.247 27.740 -0.417 0.000 2.028 76 C HN 0.508 nan 8.230 nan 0.000 0.477 77 V N 0.698 120.502 119.914 -0.184 0.000 2.332 77 V HA -0.255 3.866 4.120 0.002 0.000 0.248 77 V C 2.118 178.161 176.094 -0.085 0.000 1.055 77 V CA 2.482 64.721 62.300 -0.103 0.000 1.038 77 V CB -0.881 30.918 31.823 -0.041 0.000 0.651 77 V HN 0.550 nan 8.190 nan 0.000 0.450 78 F N 0.369 120.173 119.950 -0.244 0.000 2.134 78 F HA -0.161 4.367 4.527 0.002 0.000 0.299 78 F C 2.008 177.606 175.800 -0.337 0.000 1.097 78 F CA 1.591 59.432 58.000 -0.264 0.000 1.264 78 F CB -0.411 38.439 39.000 -0.250 0.000 1.001 78 F HN 0.038 nan 8.300 nan 0.000 0.479 79 L N -0.868 119.960 121.223 -0.658 0.000 2.109 79 L HA -0.176 4.165 4.340 0.002 0.000 0.207 79 L C 2.561 179.161 176.870 -0.449 0.000 1.086 79 L CA 1.240 55.651 54.840 -0.715 0.000 0.760 79 L CB -0.991 40.672 42.059 -0.659 0.000 0.910 79 L HN 0.066 nan 8.230 nan 0.000 0.437 80 S N -0.740 114.770 115.700 -0.316 0.000 2.374 80 S HA -0.268 4.203 4.470 0.002 0.000 0.227 80 S C 2.152 176.644 174.600 -0.180 0.000 1.037 80 S CA 1.594 59.673 58.200 -0.202 0.000 1.024 80 S CB -0.560 62.554 63.200 -0.144 0.000 0.861 80 S HN 0.538 nan 8.310 nan 0.000 0.456 81 C N 1.467 120.651 119.300 -0.193 0.000 2.413 81 C HA -0.052 4.409 4.460 0.002 0.000 0.276 81 C C 2.409 177.301 174.990 -0.162 0.000 1.236 81 C CA 0.582 59.522 59.018 -0.131 0.000 1.735 81 C CB -1.463 26.236 27.740 -0.069 0.000 2.031 81 C HN 0.591 nan 8.230 nan 0.000 0.474 82 I N 1.196 121.573 120.570 -0.321 0.000 2.179 82 I HA -0.175 3.996 4.170 0.002 0.000 0.242 82 I C 2.851 178.872 176.117 -0.159 0.000 1.088 82 I CA 1.630 62.758 61.300 -0.287 0.000 1.357 82 I CB -0.663 37.029 38.000 -0.512 0.000 1.051 82 I HN 0.401 nan 8.210 nan 0.000 0.409 83 A N 0.335 123.051 122.820 -0.173 0.000 1.883 83 A HA -0.288 4.033 4.320 0.002 0.000 0.217 83 A C 2.254 179.815 177.584 -0.038 0.000 1.186 83 A CA 1.885 53.865 52.037 -0.096 0.000 0.624 83 A CB -0.619 18.315 19.000 -0.110 0.000 0.822 83 A HN 0.303 nan 8.150 nan 0.000 0.444 84 M N -0.497 119.074 119.600 -0.049 0.000 2.089 84 M HA -0.201 4.280 4.480 0.002 0.000 0.257 84 M C 2.232 178.547 176.300 0.024 0.000 1.071 84 M CA 1.855 57.148 55.300 -0.012 0.000 1.096 84 M CB -0.641 31.946 32.600 -0.022 0.000 1.330 84 M HN 0.452 nan 8.290 nan 0.000 0.403 85 M N -1.859 117.752 119.600 0.018 0.000 2.117 85 M HA -0.254 4.227 4.480 0.002 0.000 0.262 85 M C 2.367 178.715 176.300 0.080 0.000 1.065 85 M CA 1.504 56.833 55.300 0.049 0.000 1.114 85 M CB -1.220 31.410 32.600 0.051 0.000 1.361 85 M HN 0.339 nan 8.290 nan 0.000 0.408 86 C N 0.729 120.070 119.300 0.070 0.000 2.413 86 C HA -0.153 4.308 4.460 0.002 0.000 0.277 86 C C 2.518 177.666 174.990 0.263 0.000 1.265 86 C CA 1.341 60.428 59.018 0.116 0.000 1.752 86 C CB -1.600 26.190 27.740 0.083 0.000 1.998 86 C HN 0.627 nan 8.230 nan 0.000 0.489 87 N N 1.298 120.129 118.700 0.219 0.000 2.149 87 N HA -0.137 4.604 4.740 0.002 0.000 0.188 87 N C 1.707 177.385 175.510 0.279 0.000 1.019 87 N CA 1.805 55.017 53.050 0.271 0.000 0.857 87 N CB -0.175 38.381 38.487 0.116 0.000 0.997 87 N HN 0.524 nan 8.380 nan 0.000 0.426 88 E N -0.415 119.896 120.200 0.184 0.000 2.085 88 E HA -0.201 4.150 4.350 0.002 0.000 0.194 88 E C 1.701 178.385 176.600 0.141 0.000 0.994 88 E CA 1.151 57.630 56.400 0.132 0.000 0.801 88 E CB -0.944 28.810 29.700 0.090 0.000 0.743 88 E HN 0.684 nan 8.360 nan 0.000 0.453 89 F N 0.257 120.210 119.950 0.005 0.000 2.120 89 F HA -0.192 4.334 4.527 -0.000 0.000 0.300 89 F C 1.881 177.596 175.800 -0.141 0.000 1.095 89 F CA 1.706 59.639 58.000 -0.111 0.000 1.249 89 F CB -0.330 38.532 39.000 -0.229 0.000 0.995 89 F HN 0.129 nan 8.300 nan 0.000 0.480 90 F N 0.959 121.001 119.950 0.153 0.000 2.365 90 F HA -0.082 4.446 4.527 0.003 0.000 0.300 90 F C 1.786 177.535 175.800 -0.086 0.000 1.090 90 F CA 0.691 58.709 58.000 0.030 0.000 1.408 90 F CB -0.479 38.606 39.000 0.141 0.000 1.060 90 F HN -0.059 nan 8.300 nan 0.000 0.534 91 E N 1.396 121.639 120.200 0.072 0.000 2.385 91 E HA 0.172 4.523 4.350 0.002 0.000 0.201 91 E C 1.231 177.786 176.600 -0.074 0.000 1.250 91 E CA 0.666 57.072 56.400 0.009 0.000 1.104 91 E CB -1.168 28.543 29.700 0.017 0.000 1.174 91 E HN 0.394 nan 8.360 nan 0.000 0.461 92 G N 0.000 108.710 108.800 -0.150 0.000 5.446 92 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 92 G CA 0.000 44.982 45.100 -0.196 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925