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_H DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 C N 1.763 121.069 119.300 0.010 0.000 2.321 3 C HA 0.565 5.022 4.460 -0.005 0.000 0.323 3 C C -1.451 173.545 174.990 0.011 0.000 1.191 3 C CA -0.673 58.350 59.018 0.009 0.000 1.455 3 C CB 0.897 28.641 27.740 0.008 0.000 2.083 3 C HN 0.489 nan 8.230 nan 0.000 0.442 4 P HA -0.161 nan 4.420 nan 0.000 0.216 4 P C 1.669 178.976 177.300 0.012 0.000 1.153 4 P CA 0.933 64.040 63.100 0.011 0.000 0.858 4 P CB 0.174 31.879 31.700 0.009 0.000 0.789 5 L N -0.085 121.142 121.223 0.007 0.000 2.093 5 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 5 L C 2.089 178.967 176.870 0.014 0.000 1.085 5 L CA 1.883 56.727 54.840 0.006 0.000 0.755 5 L CB -1.102 40.955 42.059 -0.002 0.000 0.904 5 L HN -0.074 nan 8.230 nan 0.000 0.435 6 E N -0.685 119.524 120.200 0.015 0.000 2.072 6 E HA -0.253 4.094 4.350 -0.005 0.000 0.191 6 E C 2.103 178.721 176.600 0.030 0.000 0.985 6 E CA 1.082 57.495 56.400 0.021 0.000 0.801 6 E CB -0.073 29.638 29.700 0.017 0.000 0.750 6 E HN 0.412 nan 8.360 nan 0.000 0.452 7 K N 0.638 121.054 120.400 0.028 0.000 2.097 7 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 7 K C 2.081 178.707 176.600 0.044 0.000 1.049 7 K CA 0.998 57.306 56.287 0.034 0.000 0.933 7 K CB -0.049 32.469 32.500 0.029 0.000 0.717 7 K HN 0.059 nan 8.250 nan 0.000 0.442 8 A N 1.316 124.158 122.820 0.037 0.000 1.883 8 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 8 A C 2.085 179.705 177.584 0.059 0.000 1.186 8 A CA 1.369 53.430 52.037 0.040 0.000 0.624 8 A CB -0.643 18.370 19.000 0.022 0.000 0.822 8 A HN 0.308 nan 8.150 nan 0.000 0.444 9 L N -0.526 120.731 121.223 0.058 0.000 2.083 9 L HA -0.200 4.137 4.340 -0.005 0.000 0.209 9 L C 2.440 179.378 176.870 0.114 0.000 1.083 9 L CA 1.538 56.428 54.840 0.083 0.000 0.752 9 L CB -0.538 41.561 42.059 0.067 0.000 0.899 9 L HN 0.406 nan 8.230 nan 0.000 0.433 10 D N 0.063 120.517 120.400 0.091 0.000 2.092 10 D HA -0.175 4.462 4.640 -0.005 0.000 0.193 10 D C 2.176 178.554 176.300 0.130 0.000 0.994 10 D CA 1.409 55.468 54.000 0.098 0.000 0.828 10 D CB -0.024 40.818 40.800 0.069 0.000 0.963 10 D HN 0.046 nan 8.370 nan 0.000 0.450 11 V N 0.451 120.435 119.914 0.116 0.000 2.490 11 V HA -0.242 3.875 4.120 -0.005 0.000 0.250 11 V C 2.651 178.861 176.094 0.192 0.000 1.061 11 V CA 1.601 63.981 62.300 0.133 0.000 1.064 11 V CB -0.411 31.472 31.823 0.100 0.000 0.670 11 V HN 0.278 nan 8.190 nan 0.000 0.461 12 M N -1.042 118.679 119.600 0.201 0.000 2.132 12 M HA -0.123 4.354 4.480 -0.005 0.000 0.263 12 M C 2.079 178.655 176.300 0.460 0.000 1.065 12 M CA 1.536 57.010 55.300 0.290 0.000 1.122 12 M CB -0.301 32.416 32.600 0.196 0.000 1.365 12 M HN 0.225 nan 8.290 nan 0.000 0.411 13 V N -1.146 119.008 119.914 0.399 0.000 2.407 13 V HA -0.148 3.969 4.120 -0.005 0.000 0.245 13 V C 2.242 178.580 176.094 0.407 0.000 1.041 13 V CA 1.712 64.291 62.300 0.465 0.000 1.040 13 V CB -0.568 31.427 31.823 0.286 0.000 0.671 13 V HN 0.374 nan 8.190 nan 0.000 0.455 14 S N 0.179 116.055 115.700 0.294 0.000 2.356 14 S HA -0.209 4.258 4.470 -0.005 0.000 0.223 14 S C 2.111 176.856 174.600 0.242 0.000 1.032 14 S CA 2.022 60.370 58.200 0.248 0.000 1.005 14 S CB -0.495 62.799 63.200 0.157 0.000 0.867 14 S HN 0.662 nan 8.310 nan 0.000 0.449 15 T N 1.925 116.631 114.554 0.253 0.000 2.720 15 T HA -0.112 4.235 4.350 -0.005 0.000 0.268 15 T C 1.422 176.271 174.700 0.250 0.000 1.037 15 T CA 1.391 63.652 62.100 0.270 0.000 1.144 15 T CB -0.505 68.558 68.868 0.324 0.000 0.864 15 T HN 0.444 nan 8.240 nan 0.000 0.444 16 F N 1.694 121.629 119.950 -0.025 0.000 2.095 16 F HA -0.218 4.306 4.527 -0.006 0.000 0.298 16 F C 2.461 178.148 175.800 -0.190 0.000 1.104 16 F CA 1.581 59.360 58.000 -0.369 0.000 1.232 16 F CB -0.274 38.241 39.000 -0.809 0.000 0.987 16 F HN 0.274 nan 8.300 nan 0.000 0.475 17 H N 0.058 119.238 119.070 0.182 0.000 2.529 17 H HA -0.051 4.503 4.556 -0.003 0.000 0.277 17 H C 2.137 177.425 175.328 -0.067 0.000 0.999 17 H CA 1.128 57.220 56.048 0.073 0.000 1.256 17 H CB -0.269 29.600 29.762 0.179 0.000 1.402 17 H HN 0.380 nan 8.280 nan 0.000 0.566 18 K N 0.435 120.837 120.400 0.004 0.000 2.209 18 K HA -0.149 4.168 4.320 -0.005 0.000 0.204 18 K C 0.848 177.200 176.600 -0.412 0.000 1.048 18 K CA 1.257 57.413 56.287 -0.219 0.000 0.940 18 K CB 0.172 32.476 32.500 -0.326 0.000 0.729 18 K HN 0.204 nan 8.250 nan 0.000 0.451 19 Y N -0.539 119.678 120.300 -0.138 0.000 2.558 19 Y HA 0.040 4.587 4.550 -0.005 0.000 0.273 19 Y C 2.540 178.298 175.900 -0.236 0.000 1.100 19 Y CA 0.561 58.561 58.100 -0.166 0.000 1.276 19 Y CB 0.321 38.688 38.460 -0.155 0.000 1.196 19 Y HN 0.145 nan 8.280 nan 0.000 0.527 20 S N -0.763 114.785 115.700 -0.254 0.000 2.402 20 S HA -0.063 4.404 4.470 -0.005 0.000 0.229 20 S C 2.082 176.581 174.600 -0.168 0.000 1.021 20 S CA 1.065 59.074 58.200 -0.318 0.000 0.974 20 S CB -0.878 61.945 63.200 -0.629 0.000 0.800 20 S HN 0.371 nan 8.310 nan 0.000 0.484 21 G N 0.848 109.568 108.800 -0.132 0.000 3.026 21 G HA2 0.151 4.108 3.960 -0.005 0.000 0.208 21 G HA3 0.151 4.108 3.960 -0.005 0.000 0.208 21 G C 1.248 176.076 174.900 -0.119 0.000 1.169 21 G CA -0.211 44.803 45.100 -0.143 0.000 0.788 21 G HN 0.494 nan 8.290 nan 0.000 0.533 22 K N -0.017 120.325 120.400 -0.097 0.000 2.031 22 K HA 0.060 4.377 4.320 -0.005 0.000 0.205 22 K C 0.538 177.099 176.600 -0.065 0.000 1.049 22 K CA 0.867 57.110 56.287 -0.073 0.000 0.939 22 K CB 0.127 32.599 32.500 -0.047 0.000 0.717 22 K HN 0.437 nan 8.250 nan 0.000 0.438 23 E N -1.323 118.838 120.200 -0.065 0.000 2.416 23 E HA 0.416 4.763 4.350 -0.005 0.000 0.273 23 E C 0.024 176.587 176.600 -0.061 0.000 0.935 23 E CA -0.674 55.693 56.400 -0.056 0.000 0.784 23 E CB 1.802 31.477 29.700 -0.042 0.000 1.301 23 E HN 0.163 nan 8.360 nan 0.000 0.454 24 G N 1.836 110.606 108.800 -0.049 0.000 2.614 24 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.303 24 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.303 24 G C -0.186 174.681 174.900 -0.054 0.000 1.270 24 G CA 0.412 45.488 45.100 -0.040 0.000 0.988 24 G HN 0.727 nan 8.290 nan 0.000 0.551 25 D N 1.187 121.568 120.400 -0.032 0.000 2.487 25 D HA 0.125 4.762 4.640 -0.005 0.000 0.243 25 D C 1.643 177.879 176.300 -0.108 0.000 1.154 25 D CA -0.034 53.947 54.000 -0.031 0.000 0.876 25 D CB 0.673 41.500 40.800 0.045 0.000 1.161 25 D HN 0.328 nan 8.370 nan 0.000 0.478 26 K N 3.483 123.717 120.400 -0.275 0.000 2.432 26 K HA -0.060 4.256 4.320 -0.005 0.000 0.196 26 K C 0.761 177.075 176.600 -0.477 0.000 1.038 26 K CA 0.525 56.527 56.287 -0.475 0.000 0.986 26 K CB 0.040 32.094 32.500 -0.743 0.000 0.782 26 K HN 0.432 nan 8.250 nan 0.000 0.485 27 F N 0.815 120.851 119.950 0.144 0.000 2.668 27 F HA 0.310 4.834 4.527 -0.006 0.000 0.301 27 F C 0.119 176.103 175.800 0.307 0.000 1.106 27 F CA -0.430 57.733 58.000 0.271 0.000 1.289 27 F CB 0.394 39.545 39.000 0.251 0.000 1.006 27 F HN -0.279 nan 8.300 nan 0.000 0.535 28 K N 0.371 120.924 120.400 0.255 0.000 2.512 28 K HA 0.634 4.951 4.320 -0.005 0.000 0.263 28 K C -1.287 175.318 176.600 0.008 0.000 0.966 28 K CA -0.859 55.565 56.287 0.230 0.000 0.851 28 K CB 2.940 35.557 32.500 0.195 0.000 1.395 28 K HN -0.110 nan 8.250 nan 0.000 0.440 29 L N 3.068 124.290 121.223 -0.002 0.000 2.265 29 L HA 0.296 4.633 4.340 -0.005 0.000 0.289 29 L C -0.008 176.851 176.870 -0.019 0.000 1.033 29 L CA -0.868 53.922 54.840 -0.083 0.000 0.814 29 L CB 0.694 42.687 42.059 -0.111 0.000 1.203 29 L HN 0.670 nan 8.230 nan 0.000 0.423 30 N N 2.040 120.721 118.700 -0.033 0.000 2.408 30 N HA 0.098 4.835 4.740 -0.005 0.000 0.260 30 N C 0.680 176.166 175.510 -0.039 0.000 1.242 30 N CA -0.719 52.316 53.050 -0.024 0.000 0.959 30 N CB 0.736 39.207 38.487 -0.027 0.000 1.201 30 N HN 0.310 nan 8.380 nan 0.000 0.511 31 K N 0.140 120.515 120.400 -0.042 0.000 2.052 31 K HA -0.261 4.056 4.320 -0.005 0.000 0.215 31 K C 1.889 178.419 176.600 -0.117 0.000 1.053 31 K CA 2.133 58.378 56.287 -0.070 0.000 0.934 31 K CB -0.841 31.614 32.500 -0.074 0.000 0.717 31 K HN 0.627 nan 8.250 nan 0.000 0.450 32 S N 0.037 115.674 115.700 -0.105 0.000 2.356 32 S HA -0.182 4.285 4.470 -0.005 0.000 0.223 32 S C 1.710 176.254 174.600 -0.093 0.000 1.032 32 S CA 1.715 59.845 58.200 -0.116 0.000 1.005 32 S CB -0.355 62.797 63.200 -0.080 0.000 0.867 32 S HN 0.481 nan 8.310 nan 0.000 0.449 33 E N 0.477 120.640 120.200 -0.061 0.000 2.150 33 E HA -0.085 4.262 4.350 -0.005 0.000 0.193 33 E C 2.092 178.641 176.600 -0.085 0.000 0.985 33 E CA 1.046 57.424 56.400 -0.037 0.000 0.814 33 E CB -0.315 29.367 29.700 -0.031 0.000 0.752 33 E HN 0.448 nan 8.360 nan 0.000 0.466 34 L N 1.768 122.946 121.223 -0.075 0.000 2.083 34 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 34 L C 2.178 179.036 176.870 -0.020 0.000 1.083 34 L CA 1.789 56.602 54.840 -0.045 0.000 0.752 34 L CB -0.165 41.893 42.059 -0.001 0.000 0.899 34 L HN -0.104 nan 8.230 nan 0.000 0.433 35 K N -0.618 119.733 120.400 -0.081 0.000 2.057 35 K HA -0.194 4.123 4.320 -0.005 0.000 0.207 35 K C 2.000 178.575 176.600 -0.043 0.000 1.049 35 K CA 1.707 57.930 56.287 -0.106 0.000 0.931 35 K CB -0.036 32.178 32.500 -0.477 0.000 0.714 35 K HN 0.467 nan 8.250 nan 0.000 0.440 36 E N 0.667 120.798 120.200 -0.114 0.000 2.031 36 E HA -0.206 4.141 4.350 -0.005 0.000 0.193 36 E C 2.070 178.439 176.600 -0.386 0.000 0.994 36 E CA 1.131 57.446 56.400 -0.141 0.000 0.800 36 E CB -0.101 29.585 29.700 -0.023 0.000 0.752 36 E HN 0.259 nan 8.360 nan 0.000 0.447 37 L N 0.919 121.720 121.223 -0.705 0.000 1.990 37 L HA -0.254 4.083 4.340 -0.005 0.000 0.213 37 L C 2.301 179.027 176.870 -0.241 0.000 1.072 37 L CA 1.323 55.653 54.840 -0.850 0.000 0.755 37 L CB -0.152 41.572 42.059 -0.558 0.000 0.889 37 L HN 0.169 nan 8.230 nan 0.000 0.432 38 L N -0.928 120.276 121.223 -0.031 0.000 2.046 38 L HA -0.232 4.105 4.340 -0.005 0.000 0.208 38 L C 2.495 179.432 176.870 0.112 0.000 1.077 38 L CA 1.905 56.821 54.840 0.126 0.000 0.747 38 L CB -0.832 41.371 42.059 0.240 0.000 0.896 38 L HN 0.293 nan 8.230 nan 0.000 0.432 39 T N -0.818 113.796 114.554 0.101 0.000 2.737 39 T HA -0.160 4.187 4.350 -0.005 0.000 0.265 39 T C 2.036 176.775 174.700 0.065 0.000 1.038 39 T CA 1.295 63.457 62.100 0.103 0.000 1.144 39 T CB -0.112 68.822 68.868 0.110 0.000 0.866 39 T HN 0.266 nan 8.240 nan 0.000 0.434 40 R N 0.384 120.903 120.500 0.030 0.000 2.161 40 R HA 0.093 4.430 4.340 -0.005 0.000 0.213 40 R C 1.963 178.311 176.300 0.080 0.000 1.055 40 R CA 0.755 56.895 56.100 0.068 0.000 0.996 40 R CB 0.205 30.579 30.300 0.124 0.000 0.901 40 R HN 0.315 nan 8.270 nan 0.000 0.456 41 E N -0.527 119.704 120.200 0.051 0.000 2.485 41 E HA 0.156 4.503 4.350 -0.005 0.000 0.213 41 E C 0.305 176.952 176.600 0.078 0.000 0.923 41 E CA 0.303 56.754 56.400 0.084 0.000 1.054 41 E CB 1.075 30.837 29.700 0.105 0.000 1.077 41 E HN 0.178 nan 8.360 nan 0.000 0.509 42 L N 2.285 123.559 121.223 0.086 0.000 2.804 42 L HA 0.205 4.542 4.340 -0.005 0.000 0.294 42 L C -1.858 175.097 176.870 0.142 0.000 1.355 42 L CA -0.891 54.013 54.840 0.107 0.000 0.749 42 L CB 1.467 43.594 42.059 0.114 0.000 1.103 42 L HN -0.146 nan 8.230 nan 0.000 0.542 43 P HA -0.081 nan 4.420 nan 0.000 0.220 43 P C 1.350 178.692 177.300 0.071 0.000 1.148 43 P CA 1.051 64.199 63.100 0.081 0.000 0.803 43 P CB 0.483 32.218 31.700 0.058 0.000 0.782 44 S N -0.763 114.984 115.700 0.078 0.000 2.402 44 S HA -0.100 4.367 4.470 -0.005 0.000 0.229 44 S C 1.576 176.224 174.600 0.080 0.000 1.021 44 S CA 0.734 58.969 58.200 0.058 0.000 0.974 44 S CB -1.020 62.209 63.200 0.047 0.000 0.800 44 S HN 0.133 nan 8.310 nan 0.000 0.484 45 F N 2.013 121.957 119.950 -0.010 0.000 2.128 45 F HA 0.094 4.619 4.527 -0.004 0.000 0.295 45 F C 1.785 177.576 175.800 -0.016 0.000 1.100 45 F CA 1.174 59.173 58.000 -0.002 0.000 1.260 45 F CB -0.270 38.750 39.000 0.034 0.000 1.009 45 F HN 0.070 nan 8.300 nan 0.000 0.476 46 L N -0.114 121.096 121.223 -0.021 0.000 2.291 46 L HA 0.100 4.436 4.340 -0.005 0.000 0.214 46 L C 1.661 178.419 176.870 -0.186 0.000 1.120 46 L CA 0.797 55.523 54.840 -0.190 0.000 0.799 46 L CB -1.338 40.676 42.059 -0.075 0.000 0.925 46 L HN 0.536 nan 8.230 nan 0.000 0.446 47 G N 0.544 109.282 108.800 -0.103 0.000 2.564 47 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.273 47 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.273 47 G C -0.261 174.612 174.900 -0.045 0.000 1.242 47 G CA -0.302 44.755 45.100 -0.073 0.000 0.951 47 G HN 0.114 nan 8.290 nan 0.000 0.564 48 K N 1.461 121.838 120.400 -0.039 0.000 2.323 48 K HA 0.605 4.922 4.320 -0.005 0.000 0.259 48 K C 0.529 177.127 176.600 -0.005 0.000 0.947 48 K CA -0.642 55.639 56.287 -0.010 0.000 0.819 48 K CB 1.251 33.749 32.500 -0.002 0.000 1.109 48 K HN 0.771 nan 8.250 nan 0.000 0.429 49 R N 0.245 120.761 120.500 0.027 0.000 3.146 49 R HA -0.116 4.221 4.340 -0.005 0.000 0.250 49 R C -0.402 175.921 176.300 0.038 0.000 0.912 49 R CA 0.732 56.864 56.100 0.052 0.000 0.633 49 R CB -2.243 28.079 30.300 0.038 0.000 1.180 49 R HN 0.664 nan 8.270 nan 0.000 0.464 50 T N 0.247 114.814 114.554 0.021 0.000 2.898 50 T HA 0.123 4.470 4.350 -0.005 0.000 0.301 50 T C 0.739 175.484 174.700 0.075 0.000 1.049 50 T CA -0.622 61.457 62.100 -0.034 0.000 1.095 50 T CB 0.698 69.426 68.868 -0.234 0.000 0.976 50 T HN 0.368 nan 8.240 nan 0.000 0.539 51 D N 1.153 121.580 120.400 0.044 0.000 2.378 51 D HA -0.025 4.612 4.640 -0.005 0.000 0.238 51 D C 0.849 177.248 176.300 0.165 0.000 1.180 51 D CA -0.446 53.602 54.000 0.080 0.000 0.895 51 D CB 0.869 41.691 40.800 0.037 0.000 1.192 51 D HN 0.531 nan 8.370 nan 0.000 0.438 52 E N 0.801 121.094 120.200 0.154 0.000 2.265 52 E HA -0.128 4.218 4.350 -0.005 0.000 0.196 52 E C 1.899 178.595 176.600 0.160 0.000 0.996 52 E CA 1.516 58.022 56.400 0.176 0.000 0.832 52 E CB -0.365 29.378 29.700 0.071 0.000 0.756 52 E HN 0.585 nan 8.360 nan 0.000 0.491 53 A N 0.406 123.283 122.820 0.096 0.000 1.897 53 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 53 A C 2.384 180.001 177.584 0.056 0.000 1.181 53 A CA 1.593 53.667 52.037 0.062 0.000 0.620 53 A CB -0.820 18.200 19.000 0.032 0.000 0.821 53 A HN 0.340 nan 8.150 nan 0.000 0.443 54 A N -1.325 121.512 122.820 0.028 0.000 1.933 54 A HA -0.032 4.285 4.320 -0.005 0.000 0.218 54 A C 2.000 179.560 177.584 -0.039 0.000 1.175 54 A CA 1.352 53.365 52.037 -0.040 0.000 0.628 54 A CB -0.743 18.188 19.000 -0.115 0.000 0.814 54 A HN 0.494 nan 8.150 nan 0.000 0.444 55 F N -0.506 119.436 119.950 -0.013 0.000 2.102 55 F HA -0.234 4.290 4.527 -0.006 0.000 0.298 55 F C 2.745 178.534 175.800 -0.017 0.000 1.105 55 F CA 1.815 59.808 58.000 -0.012 0.000 1.239 55 F CB -0.058 38.934 39.000 -0.012 0.000 0.991 55 F HN 0.256 nan 8.300 nan 0.000 0.474 56 Q N 1.125 121.042 119.800 0.195 0.000 2.050 56 Q HA -0.228 4.108 4.340 -0.005 0.000 0.202 56 Q C 2.009 178.046 176.000 0.061 0.000 0.980 56 Q CA 1.839 57.703 55.803 0.101 0.000 0.840 56 Q CB -0.369 28.410 28.738 0.068 0.000 0.898 56 Q HN 0.223 nan 8.270 nan 0.000 0.424 57 K N -0.494 119.932 120.400 0.043 0.000 2.074 57 K HA -0.161 4.156 4.320 -0.005 0.000 0.209 57 K C 1.907 178.515 176.600 0.014 0.000 1.048 57 K CA 1.405 57.703 56.287 0.020 0.000 0.926 57 K CB -0.580 31.923 32.500 0.005 0.000 0.713 57 K HN 0.286 nan 8.250 nan 0.000 0.444 58 L N 0.139 121.370 121.223 0.013 0.000 2.027 58 L HA -0.054 4.283 4.340 -0.005 0.000 0.206 58 L C 2.274 179.130 176.870 -0.024 0.000 1.074 58 L CA 1.828 56.663 54.840 -0.008 0.000 0.745 58 L CB -0.608 41.441 42.059 -0.017 0.000 0.898 58 L HN 0.349 nan 8.230 nan 0.000 0.433 59 M N -1.151 118.463 119.600 0.025 0.000 2.144 59 M HA -0.209 4.268 4.480 -0.005 0.000 0.260 59 M C 2.504 178.805 176.300 0.001 0.000 1.067 59 M CA 2.101 57.409 55.300 0.014 0.000 1.095 59 M CB -0.809 31.818 32.600 0.045 0.000 1.365 59 M HN 0.397 nan 8.290 nan 0.000 0.406 60 S N -0.055 115.651 115.700 0.010 0.000 2.355 60 S HA -0.139 4.328 4.470 -0.005 0.000 0.222 60 S C 1.849 176.449 174.600 0.001 0.000 1.031 60 S CA 1.701 59.907 58.200 0.009 0.000 0.993 60 S CB -0.403 62.805 63.200 0.013 0.000 0.859 60 S HN 0.642 nan 8.310 nan 0.000 0.453 61 N N 1.413 120.111 118.700 -0.005 0.000 2.166 61 N HA 0.014 4.751 4.740 -0.005 0.000 0.186 61 N C 1.654 177.154 175.510 -0.017 0.000 1.019 61 N CA 1.115 54.163 53.050 -0.004 0.000 0.856 61 N CB -0.456 38.033 38.487 0.004 0.000 0.993 61 N HN 0.445 nan 8.380 nan 0.000 0.426 62 L N -0.373 120.819 121.223 -0.052 0.000 2.270 62 L HA 0.025 4.362 4.340 -0.005 0.000 0.210 62 L C 0.349 177.213 176.870 -0.011 0.000 1.104 62 L CA 0.486 55.288 54.840 -0.063 0.000 0.804 62 L CB -0.301 41.662 42.059 -0.161 0.000 0.937 62 L HN -0.024 nan 8.230 nan 0.000 0.450 63 D N 0.212 120.611 120.400 -0.001 0.000 2.558 63 D HA 0.037 4.674 4.640 -0.005 0.000 0.221 63 D C 1.342 177.654 176.300 0.020 0.000 1.143 63 D CA -0.015 53.997 54.000 0.019 0.000 1.010 63 D CB 0.577 41.391 40.800 0.022 0.000 1.068 63 D HN 0.065 nan 8.370 nan 0.000 0.511 64 S N 2.128 117.841 115.700 0.022 0.000 2.402 64 S HA -0.203 4.263 4.470 -0.005 0.000 0.229 64 S C 1.586 176.200 174.600 0.023 0.000 1.021 64 S CA 0.457 58.669 58.200 0.020 0.000 0.974 64 S CB -0.288 62.924 63.200 0.020 0.000 0.800 64 S HN 0.574 nan 8.310 nan 0.000 0.484 65 N N 1.507 120.224 118.700 0.028 0.000 2.383 65 N HA 0.011 4.748 4.740 -0.005 0.000 0.192 65 N C 0.164 175.691 175.510 0.028 0.000 1.141 65 N CA 0.007 53.075 53.050 0.029 0.000 0.851 65 N CB -0.668 37.840 38.487 0.035 0.000 0.976 65 N HN 0.409 nan 8.380 nan 0.000 0.465 66 R N -0.002 120.514 120.500 0.026 0.000 3.847 66 R HA -0.145 4.192 4.340 -0.005 0.000 0.304 66 R C -0.531 175.784 176.300 0.025 0.000 1.203 66 R CA 1.239 57.352 56.100 0.023 0.000 0.835 66 R CB -1.968 28.343 30.300 0.019 0.000 1.253 66 R HN 0.536 nan 8.270 nan 0.000 0.516 67 D N -0.124 120.295 120.400 0.032 0.000 2.336 67 D HA 0.005 4.642 4.640 -0.005 0.000 0.228 67 D C 0.448 176.767 176.300 0.032 0.000 1.120 67 D CA -0.009 54.011 54.000 0.034 0.000 0.839 67 D CB -0.076 40.749 40.800 0.042 0.000 0.932 67 D HN 0.297 nan 8.370 nan 0.000 0.509 68 N N 0.150 118.867 118.700 0.027 0.000 2.828 68 N HA -0.207 4.530 4.740 -0.005 0.000 0.248 68 N C -1.112 174.413 175.510 0.026 0.000 1.044 68 N CA 1.311 54.374 53.050 0.022 0.000 0.851 68 N CB -0.720 37.776 38.487 0.016 0.000 1.136 68 N HN 0.614 nan 8.380 nan 0.000 0.572 69 E N -1.220 119.004 120.200 0.041 0.000 2.408 69 E HA 0.471 4.817 4.350 -0.005 0.000 0.275 69 E C -0.938 175.710 176.600 0.080 0.000 0.935 69 E CA -0.944 55.488 56.400 0.053 0.000 0.775 69 E CB 2.103 31.840 29.700 0.061 0.000 1.277 69 E HN -0.063 nan 8.360 nan 0.000 0.455 70 V N 2.895 122.872 119.914 0.106 0.000 2.333 70 V HA 0.101 4.218 4.120 -0.005 0.000 0.274 70 V C 0.095 176.362 176.094 0.289 0.000 1.028 70 V CA -0.531 61.867 62.300 0.163 0.000 0.851 70 V CB 0.880 32.801 31.823 0.164 0.000 1.000 70 V HN 0.650 nan 8.190 nan 0.000 0.456 71 D N 3.435 123.985 120.400 0.250 0.000 2.451 71 D HA 0.075 4.712 4.640 -0.005 0.000 0.259 71 D C 1.040 177.427 176.300 0.145 0.000 1.201 71 D CA -0.663 53.514 54.000 0.296 0.000 1.028 71 D CB 0.958 41.874 40.800 0.193 0.000 1.095 71 D HN 0.268 nan 8.370 nan 0.000 0.539 72 F N -0.248 119.535 119.950 -0.279 0.000 2.234 72 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 72 F C 2.521 178.196 175.800 -0.207 0.000 1.087 72 F CA 1.453 59.007 58.000 -0.744 0.000 1.340 72 F CB 0.017 38.549 39.000 -0.781 0.000 1.031 72 F HN 0.398 nan 8.300 nan 0.000 0.500 73 Q N 0.148 119.933 119.800 -0.025 0.000 2.046 73 Q HA -0.208 4.129 4.340 -0.005 0.000 0.200 73 Q C 2.073 178.035 176.000 -0.063 0.000 0.975 73 Q CA 1.925 57.709 55.803 -0.032 0.000 0.836 73 Q CB -0.111 28.651 28.738 0.040 0.000 0.896 73 Q HN 0.529 nan 8.270 nan 0.000 0.428 74 E N -0.638 119.563 120.200 0.002 0.000 2.150 74 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 74 E C 1.649 178.282 176.600 0.055 0.000 0.985 74 E CA 0.951 57.371 56.400 0.034 0.000 0.814 74 E CB -0.166 29.574 29.700 0.068 0.000 0.752 74 E HN 0.404 nan 8.360 nan 0.000 0.466 75 Y N 0.942 121.172 120.300 -0.117 0.000 2.145 75 Y HA -0.299 4.248 4.550 -0.006 0.000 0.286 75 Y C 2.239 178.031 175.900 -0.181 0.000 1.145 75 Y CA 1.332 59.376 58.100 -0.093 0.000 1.148 75 Y CB -0.526 37.800 38.460 -0.225 0.000 0.981 75 Y HN 0.031 nan 8.280 nan 0.000 0.507 76 C N -0.794 118.261 119.300 -0.410 0.000 2.413 76 C HA -0.175 4.282 4.460 -0.005 0.000 0.276 76 C C 2.822 177.654 174.990 -0.262 0.000 1.248 76 C CA 1.180 59.943 59.018 -0.425 0.000 1.742 76 C CB -1.283 26.256 27.740 -0.335 0.000 2.017 76 C HN 0.523 nan 8.230 nan 0.000 0.481 77 V N 0.639 120.467 119.914 -0.143 0.000 2.332 77 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 77 V C 2.126 178.192 176.094 -0.046 0.000 1.055 77 V CA 2.370 64.628 62.300 -0.071 0.000 1.038 77 V CB -0.878 30.934 31.823 -0.019 0.000 0.651 77 V HN 0.530 nan 8.190 nan 0.000 0.450 78 F N 0.538 120.355 119.950 -0.221 0.000 2.095 78 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 78 F C 2.068 177.677 175.800 -0.318 0.000 1.104 78 F CA 1.614 59.465 58.000 -0.248 0.000 1.232 78 F CB -0.561 38.286 39.000 -0.254 0.000 0.987 78 F HN 0.026 nan 8.300 nan 0.000 0.475 79 L N -0.692 120.166 121.223 -0.609 0.000 2.046 79 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 79 L C 2.540 179.153 176.870 -0.429 0.000 1.077 79 L CA 1.467 55.886 54.840 -0.701 0.000 0.747 79 L CB -1.026 40.639 42.059 -0.658 0.000 0.896 79 L HN 0.120 nan 8.230 nan 0.000 0.432 80 S N -0.834 114.692 115.700 -0.290 0.000 2.370 80 S HA -0.244 4.223 4.470 -0.005 0.000 0.226 80 S C 2.150 176.660 174.600 -0.150 0.000 1.033 80 S CA 1.427 59.520 58.200 -0.179 0.000 1.011 80 S CB -0.580 62.546 63.200 -0.124 0.000 0.852 80 S HN 0.503 nan 8.310 nan 0.000 0.457 81 C N 1.669 120.883 119.300 -0.145 0.000 2.376 81 C HA -0.136 4.320 4.460 -0.005 0.000 0.275 81 C C 2.433 177.351 174.990 -0.119 0.000 1.200 81 C CA 0.830 59.796 59.018 -0.087 0.000 1.756 81 C CB -1.472 26.258 27.740 -0.016 0.000 2.050 81 C HN 0.586 nan 8.230 nan 0.000 0.460 82 I N 1.002 121.410 120.570 -0.270 0.000 2.163 82 I HA -0.224 3.943 4.170 -0.005 0.000 0.243 82 I C 2.813 178.850 176.117 -0.134 0.000 1.085 82 I CA 1.738 62.890 61.300 -0.247 0.000 1.347 82 I CB -0.678 37.033 38.000 -0.481 0.000 1.044 82 I HN 0.422 nan 8.210 nan 0.000 0.408 83 A N 0.731 123.460 122.820 -0.152 0.000 1.892 83 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 83 A C 2.322 179.892 177.584 -0.023 0.000 1.188 83 A CA 1.815 53.804 52.037 -0.080 0.000 0.631 83 A CB -0.554 18.390 19.000 -0.094 0.000 0.822 83 A HN 0.303 nan 8.150 nan 0.000 0.447 84 M N -1.274 118.307 119.600 -0.031 0.000 2.088 84 M HA -0.199 4.278 4.480 -0.005 0.000 0.256 84 M C 2.236 178.558 176.300 0.038 0.000 1.071 84 M CA 1.634 56.937 55.300 0.005 0.000 1.097 84 M CB -1.343 31.257 32.600 0.000 0.000 1.315 84 M HN 0.342 nan 8.290 nan 0.000 0.406 85 M N -0.465 119.155 119.600 0.032 0.000 2.080 85 M HA -0.213 4.264 4.480 -0.005 0.000 0.260 85 M C 2.552 178.904 176.300 0.087 0.000 1.068 85 M CA 1.561 56.896 55.300 0.058 0.000 1.109 85 M CB -1.876 30.761 32.600 0.061 0.000 1.342 85 M HN 0.363 nan 8.290 nan 0.000 0.405 86 C N 0.358 119.705 119.300 0.080 0.000 2.413 86 C HA -0.164 4.293 4.460 -0.005 0.000 0.276 86 C C 2.583 177.730 174.990 0.262 0.000 1.248 86 C CA 1.374 60.467 59.018 0.125 0.000 1.742 86 C CB -1.505 26.294 27.740 0.098 0.000 2.017 86 C HN 0.643 nan 8.230 nan 0.000 0.481 87 N N 0.959 119.794 118.700 0.225 0.000 2.289 87 N HA -0.130 4.607 4.740 -0.005 0.000 0.184 87 N C 1.666 177.340 175.510 0.273 0.000 1.016 87 N CA 1.293 54.509 53.050 0.278 0.000 0.872 87 N CB -0.311 38.250 38.487 0.123 0.000 0.973 87 N HN 0.551 nan 8.380 nan 0.000 0.433 88 E N -0.888 119.422 120.200 0.183 0.000 2.204 88 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 88 E C 1.545 178.221 176.600 0.127 0.000 0.990 88 E CA 0.687 57.163 56.400 0.127 0.000 0.821 88 E CB -0.304 29.449 29.700 0.087 0.000 0.750 88 E HN 0.536 nan 8.360 nan 0.000 0.477 89 F N 0.701 120.656 119.950 0.009 0.000 2.134 89 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 89 F C 1.852 177.562 175.800 -0.151 0.000 1.097 89 F CA 1.372 59.303 58.000 -0.114 0.000 1.264 89 F CB -0.254 38.607 39.000 -0.232 0.000 1.001 89 F HN -0.132 nan 8.300 nan 0.000 0.479 90 F N 0.838 120.872 119.950 0.140 0.000 2.234 90 F HA -0.062 4.462 4.527 -0.005 0.000 0.299 90 F C 1.658 177.409 175.800 -0.082 0.000 1.087 90 F CA 1.139 59.151 58.000 0.020 0.000 1.340 90 F CB -0.518 38.558 39.000 0.128 0.000 1.031 90 F HN -0.041 nan 8.300 nan 0.000 0.500 91 E N 0.302 120.577 120.200 0.124 0.000 2.422 91 E HA 0.176 4.523 4.350 -0.005 0.000 0.267 91 E C 1.398 177.978 176.600 -0.033 0.000 1.466 91 E CA 0.281 56.708 56.400 0.045 0.000 1.767 91 E CB -0.495 29.241 29.700 0.059 0.000 1.471 91 E HN 0.439 nan 8.360 nan 0.000 0.446 92 G N 0.500 109.232 108.800 -0.114 0.000 2.219 92 G HA2 -0.437 3.520 3.960 -0.005 0.000 0.271 92 G HA3 -0.437 3.520 3.960 -0.005 0.000 0.271 92 G C 0.604 175.427 174.900 -0.129 0.000 0.991 92 G CA 0.458 45.469 45.100 -0.148 0.000 0.685 92 G HN 0.913 nan 8.290 nan 0.000 0.531 93 F N -1.306 118.584 119.950 -0.099 0.000 2.695 93 F HA 0.121 4.645 4.527 -0.005 0.000 0.305 93 F C -0.285 175.496 175.800 -0.030 0.000 1.044 93 F CA 0.569 58.538 58.000 -0.050 0.000 1.049 93 F CB -2.607 36.357 39.000 -0.060 0.000 1.267 93 F HN 0.774 nan 8.300 nan 0.000 0.828 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 94 P CB 0.000 31.697 31.700 -0.005 0.000 0.726