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 1kd1_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.719 176.600 0.198 0.000 1.382 7 E CA 0.000 56.543 56.400 0.238 0.000 0.976 7 E CB 0.000 29.797 29.700 0.161 0.000 0.812 8 R N 0.684 121.324 120.500 0.233 0.000 2.780 8 R HA 0.515 4.855 4.340 0.000 0.000 0.280 8 R C -1.974 174.430 176.300 0.173 0.000 1.016 8 R CA -0.869 55.329 56.100 0.163 0.000 0.854 8 R CB 0.806 31.170 30.300 0.107 0.000 1.293 8 R HN 0.177 nan 8.270 nan 0.000 0.483 9 V N 1.764 121.744 119.914 0.110 0.000 2.398 9 V HA 0.541 4.661 4.120 0.000 0.000 0.286 9 V C -0.537 175.607 176.094 0.084 0.000 1.026 9 V CA -0.524 61.830 62.300 0.089 0.000 0.868 9 V CB 1.538 33.392 31.823 0.051 0.000 0.982 9 V HN 0.502 nan 8.190 nan 0.000 0.443 10 V N 3.488 123.459 119.914 0.095 0.000 2.823 10 V HA 0.487 4.607 4.120 0.000 0.000 0.312 10 V C 0.058 176.155 176.094 0.004 0.000 1.072 10 V CA -0.566 61.776 62.300 0.070 0.000 0.937 10 V CB 2.588 34.510 31.823 0.166 0.000 1.013 10 V HN 0.842 nan 8.190 nan 0.000 0.430 11 T N 5.832 120.366 114.554 -0.033 0.000 2.753 11 T HA 0.500 4.850 4.350 0.000 0.000 0.297 11 T C -0.214 174.384 174.700 -0.170 0.000 0.981 11 T CA -0.190 61.867 62.100 -0.072 0.000 0.956 11 T CB 0.093 68.935 68.868 -0.044 0.000 0.936 11 T HN 0.322 nan 8.240 nan 0.000 0.463 12 I N 6.580 127.005 120.570 -0.241 0.000 2.325 12 I HA 0.323 4.493 4.170 0.000 0.000 0.291 12 I C -2.151 173.842 176.117 -0.206 0.000 1.019 12 I CA -3.619 57.431 61.300 -0.417 0.000 1.302 12 I CB 0.567 38.321 38.000 -0.411 0.000 1.401 12 I HN 0.286 nan 8.210 nan 0.000 0.485 13 P HA 0.327 nan 4.420 nan 0.000 0.285 13 P C -0.339 176.936 177.300 -0.042 0.000 1.259 13 P CA -0.357 62.710 63.100 -0.056 0.000 0.794 13 P CB 1.676 33.373 31.700 -0.005 0.000 0.940 14 L N 3.466 124.668 121.223 -0.035 0.000 3.209 14 L HA 0.321 4.661 4.340 0.000 0.000 0.279 14 L C 2.081 178.937 176.870 -0.024 0.000 1.301 14 L CA -0.328 54.494 54.840 -0.031 0.000 1.004 14 L CB -0.109 41.923 42.059 -0.045 0.000 1.402 14 L HN 0.334 nan 8.230 nan 0.000 0.577 15 R N -1.623 118.869 120.500 -0.012 0.000 2.148 15 R HA -0.051 4.289 4.340 0.000 0.000 0.223 15 R C 0.627 176.922 176.300 -0.008 0.000 1.088 15 R CA 1.063 57.157 56.100 -0.010 0.000 0.985 15 R CB -0.129 30.170 30.300 -0.002 0.000 0.880 15 R HN 0.142 nan 8.270 nan 0.000 0.451 16 D N 1.359 121.759 120.400 -0.001 0.000 2.347 16 D HA 0.030 4.670 4.640 0.000 0.000 0.215 16 D C 1.525 177.818 176.300 -0.012 0.000 0.976 16 D CA 1.048 55.048 54.000 0.000 0.000 0.884 16 D CB 0.280 41.088 40.800 0.013 0.000 0.915 16 D HN 0.452 nan 8.370 nan 0.000 0.526 17 A N 0.481 123.287 122.820 -0.023 0.000 2.168 17 A HA -0.088 4.232 4.320 0.000 0.000 0.215 17 A C 1.982 179.540 177.584 -0.043 0.000 1.152 17 A CA 0.452 52.464 52.037 -0.040 0.000 0.716 17 A CB -0.244 18.720 19.000 -0.059 0.000 0.794 17 A HN 0.100 nan 8.150 nan 0.000 0.465 18 R N -0.560 119.921 120.500 -0.031 0.000 2.276 18 R HA 0.101 4.441 4.340 0.000 0.000 0.203 18 R C 2.092 178.381 176.300 -0.019 0.000 1.017 18 R CA 0.723 56.807 56.100 -0.027 0.000 1.010 18 R CB -0.214 30.074 30.300 -0.020 0.000 0.900 18 R HN 0.469 nan 8.270 nan 0.000 0.469 19 A N 1.122 123.933 122.820 -0.016 0.000 2.014 19 A HA -0.094 4.226 4.320 0.000 0.000 0.218 19 A C 0.923 178.500 177.584 -0.012 0.000 1.163 19 A CA 0.480 52.511 52.037 -0.010 0.000 0.652 19 A CB -0.005 18.991 19.000 -0.007 0.000 0.808 19 A HN 0.172 nan 8.150 nan 0.000 0.449 20 E N 1.066 121.251 120.200 -0.024 0.000 2.313 20 E HA 0.329 4.679 4.350 0.000 0.000 0.272 20 E C -2.501 174.079 176.600 -0.034 0.000 1.038 20 E CA -2.678 53.701 56.400 -0.034 0.000 0.863 20 E CB 0.591 30.256 29.700 -0.059 0.000 1.060 20 E HN 0.143 nan 8.360 nan 0.000 0.402 21 P HA -0.080 nan 4.420 nan 0.000 0.261 21 P C -0.131 177.166 177.300 -0.006 0.000 1.183 21 P CA 0.068 63.188 63.100 0.034 0.000 0.761 21 P CB 0.610 32.383 31.700 0.123 0.000 0.785 22 N N 2.601 121.330 118.700 0.047 0.000 2.096 22 N HA -0.221 4.519 4.740 0.000 0.000 0.195 22 N C 1.583 177.095 175.510 0.003 0.000 1.017 22 N CA 1.623 54.684 53.050 0.018 0.000 0.870 22 N CB -0.959 37.549 38.487 0.035 0.000 1.024 22 N HN 0.679 nan 8.380 nan 0.000 0.434 23 H N -0.119 118.922 119.070 -0.048 0.000 2.567 23 H HA 0.141 4.697 4.556 0.000 0.000 0.276 23 H C -0.027 175.258 175.328 -0.072 0.000 1.016 23 H CA 0.622 56.639 56.048 -0.051 0.000 1.186 23 H CB -0.158 29.588 29.762 -0.025 0.000 1.351 23 H HN 0.203 nan 8.280 nan 0.000 0.605 24 K N 0.689 120.806 120.400 -0.472 0.000 2.826 24 K HA 0.265 4.585 4.320 0.000 0.000 0.206 24 K C 1.254 177.680 176.600 -0.290 0.000 1.116 24 K CA -0.300 55.733 56.287 -0.424 0.000 1.045 24 K CB 0.982 33.182 32.500 -0.500 0.000 0.758 24 K HN 0.048 nan 8.250 nan 0.000 0.465 25 R N 0.865 121.206 120.500 -0.265 0.000 2.066 25 R HA -0.070 4.270 4.340 0.000 0.000 0.232 25 R C 2.276 178.398 176.300 -0.296 0.000 1.131 25 R CA 1.581 57.545 56.100 -0.227 0.000 0.955 25 R CB -0.382 29.804 30.300 -0.190 0.000 0.851 25 R HN 0.226 nan 8.270 nan 0.000 0.432 26 A N 2.193 124.712 122.820 -0.501 0.000 1.881 26 A HA -0.307 4.013 4.320 0.000 0.000 0.219 26 A C 1.605 178.949 177.584 -0.401 0.000 1.215 26 A CA 2.444 54.018 52.037 -0.772 0.000 0.648 26 A CB -0.852 17.022 19.000 -1.877 0.000 0.832 26 A HN 0.299 nan 8.150 nan 0.000 0.455 27 D N -0.684 119.566 120.400 -0.251 0.000 2.106 27 D HA -0.166 4.474 4.640 0.000 0.000 0.191 27 D C 1.885 178.175 176.300 -0.016 0.000 0.997 27 D CA 1.818 55.828 54.000 0.017 0.000 0.834 27 D CB -0.307 40.512 40.800 0.033 0.000 0.956 27 D HN 0.440 nan 8.370 nan 0.000 0.448 28 K N 0.688 121.045 120.400 -0.073 0.000 2.147 28 K HA 0.010 4.330 4.320 0.000 0.000 0.205 28 K C 1.774 178.352 176.600 -0.037 0.000 1.049 28 K CA 1.223 57.481 56.287 -0.048 0.000 0.936 28 K CB -0.479 31.983 32.500 -0.064 0.000 0.722 28 K HN 0.104 nan 8.250 nan 0.000 0.446 29 A N 0.130 122.909 122.820 -0.068 0.000 1.855 29 A HA -0.142 4.178 4.320 0.000 0.000 0.215 29 A C 2.136 179.716 177.584 -0.006 0.000 1.191 29 A CA 1.834 53.840 52.037 -0.052 0.000 0.613 29 A CB -0.563 18.379 19.000 -0.097 0.000 0.829 29 A HN 0.355 nan 8.150 nan 0.000 0.442 30 M N -0.127 119.488 119.600 0.024 0.000 2.260 30 M HA -0.084 4.396 4.480 0.000 0.000 0.261 30 M C 1.711 178.044 176.300 0.055 0.000 1.066 30 M CA 1.335 56.681 55.300 0.076 0.000 1.082 30 M CB -0.624 32.074 32.600 0.163 0.000 1.388 30 M HN 0.473 nan 8.290 nan 0.000 0.419 31 I N -1.668 118.926 120.570 0.041 0.000 2.400 31 I HA -0.247 3.923 4.170 0.000 0.000 0.248 31 I C 1.962 178.104 176.117 0.041 0.000 1.109 31 I CA 0.689 62.011 61.300 0.036 0.000 1.425 31 I CB -0.367 37.649 38.000 0.026 0.000 1.094 31 I HN 0.210 nan 8.210 nan 0.000 0.425 32 L N 0.684 121.928 121.223 0.036 0.000 2.042 32 L HA -0.238 4.102 4.340 0.000 0.000 0.210 32 L C 2.569 179.490 176.870 0.085 0.000 1.076 32 L CA 1.580 56.453 54.840 0.055 0.000 0.749 32 L CB -0.518 41.563 42.059 0.036 0.000 0.893 32 L HN 0.219 nan 8.230 nan 0.000 0.432 33 I N -0.325 120.277 120.570 0.054 0.000 2.151 33 I HA -0.361 3.809 4.170 0.000 0.000 0.243 33 I C 2.870 179.041 176.117 0.091 0.000 1.080 33 I CA 1.489 62.822 61.300 0.056 0.000 1.339 33 I CB -0.403 37.612 38.000 0.025 0.000 1.039 33 I HN 0.291 nan 8.210 nan 0.000 0.409 34 R N 1.198 121.736 120.500 0.064 0.000 2.120 34 R HA -0.176 4.164 4.340 0.000 0.000 0.234 34 R C 1.965 178.306 176.300 0.069 0.000 1.123 34 R CA 1.531 57.661 56.100 0.050 0.000 0.975 34 R CB -0.057 30.261 30.300 0.030 0.000 0.866 34 R HN 0.458 nan 8.270 nan 0.000 0.446 35 E N -1.007 119.244 120.200 0.086 0.000 2.216 35 E HA -0.172 4.178 4.350 0.000 0.000 0.192 35 E C 1.782 178.453 176.600 0.118 0.000 0.988 35 E CA 0.498 56.944 56.400 0.077 0.000 0.834 35 E CB -0.155 29.583 29.700 0.062 0.000 0.772 35 E HN 0.477 nan 8.360 nan 0.000 0.479 36 H N 1.477 120.604 119.070 0.096 0.000 2.307 36 H HA -0.022 4.534 4.556 0.000 0.000 0.303 36 H C 2.186 177.681 175.328 0.279 0.000 1.073 36 H CA 1.137 57.305 56.048 0.199 0.000 1.338 36 H CB 0.058 29.928 29.762 0.181 0.000 1.389 36 H HN 0.108 nan 8.280 nan 0.000 0.503 37 L N 0.357 121.787 121.223 0.346 0.000 2.017 37 L HA -0.163 4.177 4.340 0.000 0.000 0.208 37 L C 3.137 180.142 176.870 0.224 0.000 1.073 37 L CA 1.105 56.112 54.840 0.277 0.000 0.745 37 L CB -0.672 41.397 42.059 0.015 0.000 0.894 37 L HN 0.254 nan 8.230 nan 0.000 0.432 38 A N 0.228 123.111 122.820 0.104 0.000 1.940 38 A HA -0.275 4.045 4.320 0.000 0.000 0.219 38 A C 2.428 180.040 177.584 0.046 0.000 1.176 38 A CA 2.248 54.321 52.037 0.058 0.000 0.631 38 A CB -0.465 18.549 19.000 0.022 0.000 0.814 38 A HN 0.428 nan 8.150 nan 0.000 0.446 39 K N -1.466 118.926 120.400 -0.013 0.000 2.021 39 K HA -0.141 4.179 4.320 0.000 0.000 0.205 39 K C 1.800 178.288 176.600 -0.186 0.000 1.047 39 K CA 1.202 57.395 56.287 -0.157 0.000 0.943 39 K CB -0.366 31.933 32.500 -0.335 0.000 0.725 39 K HN 0.592 nan 8.250 nan 0.000 0.439 40 H N -1.162 117.894 119.070 -0.024 0.000 2.546 40 H HA -0.040 4.516 4.556 0.000 0.000 0.277 40 H C 0.418 175.674 175.328 -0.119 0.000 1.004 40 H CA 0.866 56.868 56.048 -0.077 0.000 1.231 40 H CB 0.213 29.903 29.762 -0.120 0.000 1.382 40 H HN 0.203 nan 8.280 nan 0.000 0.580 41 F N 0.181 120.159 119.950 0.046 0.000 2.735 41 F HA 0.179 4.706 4.527 0.000 0.000 0.304 41 F C 0.669 176.464 175.800 -0.008 0.000 1.119 41 F CA -0.385 57.631 58.000 0.026 0.000 1.280 41 F CB 0.370 39.385 39.000 0.025 0.000 0.994 41 F HN -0.272 nan 8.300 nan 0.000 0.520 42 S N 1.025 116.784 115.700 0.098 0.000 3.231 42 S HA -0.104 4.366 4.470 0.000 0.000 0.334 42 S C -0.183 174.446 174.600 0.048 0.000 0.910 42 S CA 0.214 58.437 58.200 0.039 0.000 1.342 42 S CB -1.250 61.957 63.200 0.012 0.000 0.950 42 S HN 0.152 nan 8.310 nan 0.000 0.526 43 V N 0.954 120.893 119.914 0.043 0.000 3.188 43 V HA 0.401 4.521 4.120 0.000 0.000 0.305 43 V C -0.395 175.699 176.094 0.000 0.000 1.232 43 V CA -1.202 61.108 62.300 0.017 0.000 1.043 43 V CB 2.344 34.173 31.823 0.011 0.000 1.068 43 V HN 0.406 nan 8.190 nan 0.000 0.439 44 D N 0.909 121.301 120.400 -0.013 0.000 2.304 44 D HA 0.277 4.917 4.640 0.000 0.000 0.250 44 D C 1.143 177.433 176.300 -0.017 0.000 1.107 44 D CA -0.077 53.915 54.000 -0.014 0.000 0.885 44 D CB 1.137 41.928 40.800 -0.016 0.000 1.192 44 D HN 0.609 nan 8.370 nan 0.000 0.436 45 E N 1.301 121.494 120.200 -0.011 0.000 2.393 45 E HA -0.191 4.159 4.350 0.000 0.000 0.201 45 E C 0.488 177.078 176.600 -0.016 0.000 1.025 45 E CA 0.742 57.136 56.400 -0.009 0.000 0.856 45 E CB 0.133 29.832 29.700 -0.001 0.000 0.771 45 E HN 0.496 nan 8.360 nan 0.000 0.526 46 D N 0.765 121.154 120.400 -0.019 0.000 2.234 46 D HA -0.045 4.595 4.640 0.000 0.000 0.205 46 D C 1.748 178.028 176.300 -0.033 0.000 0.962 46 D CA 0.901 54.889 54.000 -0.021 0.000 0.855 46 D CB 0.118 40.908 40.800 -0.018 0.000 0.951 46 D HN 0.190 nan 8.370 nan 0.000 0.500 47 A N 0.787 123.581 122.820 -0.043 0.000 2.208 47 A HA 0.107 4.427 4.320 0.000 0.000 0.209 47 A C 1.093 178.622 177.584 -0.091 0.000 1.161 47 A CA 0.027 52.024 52.037 -0.067 0.000 0.782 47 A CB 0.197 19.154 19.000 -0.073 0.000 0.816 47 A HN 0.003 nan 8.150 nan 0.000 0.477 48 V N 1.388 121.257 119.914 -0.074 0.000 2.455 48 V HA 0.282 4.402 4.120 0.000 0.000 0.273 48 V C 0.411 176.461 176.094 -0.073 0.000 1.045 48 V CA -0.317 61.928 62.300 -0.090 0.000 0.976 48 V CB 0.587 32.370 31.823 -0.067 0.000 0.993 48 V HN 0.584 nan 8.190 nan 0.000 0.475 49 R N 5.915 126.363 120.500 -0.088 0.000 2.338 49 R HA 0.642 4.982 4.340 0.000 0.000 0.317 49 R C -1.387 174.882 176.300 -0.053 0.000 0.968 49 R CA -0.613 55.452 56.100 -0.059 0.000 0.849 49 R CB 1.010 31.279 30.300 -0.053 0.000 1.128 49 R HN 0.699 nan 8.270 nan 0.000 0.448 50 L N 3.972 125.175 121.223 -0.032 0.000 2.280 50 L HA 0.305 4.645 4.340 0.000 0.000 0.287 50 L C -0.250 176.612 176.870 -0.015 0.000 1.023 50 L CA -1.025 53.801 54.840 -0.023 0.000 0.819 50 L CB 1.469 43.525 42.059 -0.006 0.000 1.212 50 L HN 0.756 nan 8.230 nan 0.000 0.420 51 D N 5.158 125.550 120.400 -0.013 0.000 2.455 51 D HA 0.045 4.685 4.640 0.000 0.000 0.241 51 D C -1.539 174.758 176.300 -0.005 0.000 1.138 51 D CA -0.984 53.011 54.000 -0.007 0.000 0.877 51 D CB 1.275 42.073 40.800 -0.002 0.000 1.187 51 D HN 0.245 nan 8.370 nan 0.000 0.451 52 P HA -0.248 nan 4.420 nan 0.000 0.219 52 P C 1.151 178.450 177.300 -0.003 0.000 1.145 52 P CA 1.518 64.608 63.100 -0.017 0.000 0.813 52 P CB -0.042 31.642 31.700 -0.027 0.000 0.771 53 S N -0.789 114.914 115.700 0.003 0.000 2.359 53 S HA -0.217 4.253 4.470 0.000 0.000 0.223 53 S C 1.927 176.542 174.600 0.026 0.000 1.039 53 S CA 1.394 59.601 58.200 0.012 0.000 1.042 53 S CB -1.687 61.519 63.200 0.010 0.000 0.915 53 S HN 0.103 nan 8.310 nan 0.000 0.439 54 I N 2.639 123.224 120.570 0.024 0.000 2.208 54 I HA -0.215 3.955 4.170 0.000 0.000 0.245 54 I C 2.852 179.014 176.117 0.075 0.000 1.097 54 I CA 1.770 63.093 61.300 0.037 0.000 1.363 54 I CB -0.710 37.305 38.000 0.025 0.000 1.051 54 I HN 0.397 nan 8.210 nan 0.000 0.413 55 N N 1.248 119.991 118.700 0.073 0.000 2.058 55 N HA -0.231 4.509 4.740 0.000 0.000 0.191 55 N C 1.736 177.357 175.510 0.184 0.000 1.037 55 N CA 1.797 54.924 53.050 0.130 0.000 0.848 55 N CB -0.113 38.382 38.487 0.013 0.000 1.021 55 N HN 0.292 nan 8.380 nan 0.000 0.422 56 E N -0.346 119.904 120.200 0.083 0.000 2.160 56 E HA -0.167 4.183 4.350 0.000 0.000 0.195 56 E C 1.916 178.594 176.600 0.130 0.000 0.991 56 E CA 1.010 57.468 56.400 0.096 0.000 0.810 56 E CB -0.231 29.492 29.700 0.037 0.000 0.742 56 E HN 0.535 nan 8.360 nan 0.000 0.466 57 A N 1.473 124.353 122.820 0.099 0.000 1.877 57 A HA -0.115 4.205 4.320 0.000 0.000 0.216 57 A C 2.377 180.012 177.584 0.085 0.000 1.186 57 A CA 1.710 53.791 52.037 0.074 0.000 0.620 57 A CB -0.565 18.462 19.000 0.046 0.000 0.822 57 A HN 0.299 nan 8.150 nan 0.000 0.443 58 A N -2.520 120.374 122.820 0.122 0.000 2.066 58 A HA 0.023 4.343 4.320 0.000 0.000 0.218 58 A C 1.513 179.097 177.584 0.001 0.000 1.157 58 A CA 0.935 53.006 52.037 0.057 0.000 0.670 58 A CB -0.581 18.455 19.000 0.061 0.000 0.804 58 A HN 0.710 nan 8.150 nan 0.000 0.453 59 W N -1.030 120.263 121.300 -0.011 0.000 3.239 59 W HA 0.494 5.154 4.660 -0.000 0.000 0.348 59 W C 2.049 178.565 176.519 -0.006 0.000 1.183 59 W CA -0.218 57.122 57.345 -0.008 0.000 1.819 59 W CB -0.112 29.343 29.460 -0.008 0.000 1.091 59 W HN 0.338 nan 8.180 nan 0.000 0.629 60 A N 1.089 124.004 122.820 0.159 0.000 1.903 60 A HA -0.223 4.097 4.320 0.000 0.000 0.219 60 A C 1.874 179.501 177.584 0.071 0.000 1.191 60 A CA 1.549 53.645 52.037 0.098 0.000 0.638 60 A CB -0.395 18.640 19.000 0.059 0.000 0.823 60 A HN 0.332 nan 8.150 nan 0.000 0.451 61 R N -1.033 119.490 120.500 0.039 0.000 2.586 61 R HA 0.409 4.749 4.340 0.000 0.000 0.306 61 R C 0.565 176.875 176.300 0.018 0.000 1.079 61 R CA 0.370 56.483 56.100 0.022 0.000 1.083 61 R CB -0.051 30.248 30.300 -0.001 0.000 1.306 61 R HN 0.748 nan 8.270 nan 0.000 0.567 62 G N 0.893 109.724 108.800 0.051 0.000 2.592 62 G HA2 -0.259 3.701 3.960 0.000 0.000 0.684 62 G HA3 -0.259 3.701 3.960 0.000 0.000 0.684 62 G C -0.174 174.673 174.900 -0.089 0.000 1.291 62 G CA -0.411 44.718 45.100 0.050 0.000 0.891 62 G HN 0.296 nan 8.290 nan 0.000 0.544 63 R N -0.128 120.296 120.500 -0.126 0.000 2.235 63 R HA 0.288 4.628 4.340 0.000 0.000 0.213 63 R C 2.510 178.616 176.300 -0.323 0.000 1.059 63 R CA 2.169 58.022 56.100 -0.412 0.000 0.997 63 R CB -0.319 29.847 30.300 -0.224 0.000 0.884 63 R HN 0.987 nan 8.270 nan 0.000 0.462 64 A N -0.230 122.492 122.820 -0.164 0.000 2.197 64 A HA 0.165 4.485 4.320 0.000 0.000 0.210 64 A C -0.037 177.485 177.584 -0.103 0.000 1.180 64 A CA -0.144 51.826 52.037 -0.112 0.000 0.846 64 A CB 0.408 19.389 19.000 -0.033 0.000 0.884 64 A HN 0.188 nan 8.150 nan 0.000 0.487 65 N N 1.314 119.951 118.700 -0.105 0.000 3.044 65 N HA 0.182 4.922 4.740 0.000 0.000 0.254 65 N C -1.042 174.410 175.510 -0.096 0.000 1.253 65 N CA 0.130 53.133 53.050 -0.078 0.000 0.944 65 N CB 0.955 39.415 38.487 -0.045 0.000 1.217 65 N HN 0.027 nan 8.380 nan 0.000 0.498 66 T N 2.664 117.147 114.554 -0.119 0.000 2.889 66 T HA 0.317 4.667 4.350 0.000 0.000 0.291 66 T C -1.929 172.727 174.700 -0.074 0.000 0.995 66 T CA -0.900 61.129 62.100 -0.118 0.000 1.092 66 T CB 1.170 69.945 68.868 -0.155 0.000 0.954 66 T HN 0.274 nan 8.240 nan 0.000 0.506 67 P HA 0.152 nan 4.420 nan 0.000 0.271 67 P C 0.652 177.927 177.300 -0.042 0.000 1.218 67 P CA -0.369 62.708 63.100 -0.040 0.000 0.780 67 P CB 0.822 32.505 31.700 -0.029 0.000 0.901 68 S N 1.261 116.941 115.700 -0.034 0.000 2.474 68 S HA -0.028 4.442 4.470 0.000 0.000 0.235 68 S C 0.663 175.241 174.600 -0.035 0.000 0.997 68 S CA 0.684 58.864 58.200 -0.032 0.000 0.949 68 S CB -0.332 62.853 63.200 -0.024 0.000 0.766 68 S HN 0.501 nan 8.310 nan 0.000 0.517 69 K N -0.365 120.013 120.400 -0.037 0.000 2.430 69 K HA 0.753 5.073 4.320 0.000 0.000 0.268 69 K C -1.597 174.976 176.600 -0.045 0.000 1.043 69 K CA -0.885 55.374 56.287 -0.046 0.000 0.899 69 K CB 2.081 34.558 32.500 -0.038 0.000 1.472 69 K HN 0.145 nan 8.250 nan 0.000 0.451 70 I N 0.779 121.316 120.570 -0.054 0.000 2.750 70 I HA 0.203 4.373 4.170 0.000 0.000 0.284 70 I C -1.665 174.425 176.117 -0.046 0.000 1.498 70 I CA -0.432 60.844 61.300 -0.041 0.000 1.078 70 I CB 1.522 39.500 38.000 -0.037 0.000 1.423 70 I HN 0.494 nan 8.210 nan 0.000 0.423 71 R N 5.237 125.721 120.500 -0.027 0.000 2.340 71 R HA 0.666 5.006 4.340 0.000 0.000 0.300 71 R C -1.135 175.159 176.300 -0.010 0.000 1.069 71 R CA -0.376 55.713 56.100 -0.018 0.000 0.984 71 R CB 1.836 32.132 30.300 -0.007 0.000 1.003 71 R HN 0.371 nan 8.270 nan 0.000 0.459 72 V N 3.799 123.712 119.914 -0.002 0.000 2.638 72 V HA 0.355 4.475 4.120 0.000 0.000 0.306 72 V C -0.849 175.265 176.094 0.033 0.000 1.052 72 V CA -0.866 61.438 62.300 0.008 0.000 0.885 72 V CB 2.005 33.824 31.823 -0.006 0.000 0.999 72 V HN 0.682 nan 8.190 nan 0.000 0.424 73 R N 4.405 124.921 120.500 0.026 0.000 2.229 73 R HA 0.796 5.136 4.340 0.000 0.000 0.328 73 R C -0.541 175.768 176.300 0.014 0.000 1.009 73 R CA 0.001 56.127 56.100 0.044 0.000 0.864 73 R CB 1.256 31.579 30.300 0.039 0.000 1.085 73 R HN 0.847 nan 8.270 nan 0.000 0.453 74 A N 3.000 125.834 122.820 0.024 0.000 2.401 74 A HA 0.833 5.153 4.320 0.000 0.000 0.310 74 A C -1.362 176.211 177.584 -0.017 0.000 1.075 74 A CA -0.622 51.334 52.037 -0.134 0.000 0.746 74 A CB 1.903 20.579 19.000 -0.540 0.000 1.277 74 A HN 0.801 nan 8.150 nan 0.000 0.425 75 A N 1.217 124.013 122.820 -0.040 0.000 2.413 75 A HA 0.871 5.191 4.320 0.000 0.000 0.307 75 A C -0.276 177.341 177.584 0.056 0.000 1.087 75 A CA -0.696 51.426 52.037 0.143 0.000 0.750 75 A CB 1.247 20.401 19.000 0.257 0.000 1.296 75 A HN 1.034 nan 8.150 nan 0.000 0.423 76 R N 0.806 121.430 120.500 0.206 0.000 2.599 76 R HA 0.783 5.123 4.340 0.000 0.000 0.295 76 R C -1.111 175.294 176.300 0.175 0.000 0.963 76 R CA -0.366 55.774 56.100 0.068 0.000 0.883 76 R CB 0.967 31.416 30.300 0.249 0.000 1.171 76 R HN 1.242 nan 8.270 nan 0.000 0.450 77 F N -0.079 119.901 119.950 0.050 0.000 3.870 77 F HA 0.420 4.947 4.527 0.000 0.000 0.319 77 F C -0.999 174.816 175.800 0.024 0.000 0.975 77 F CA -0.553 57.468 58.000 0.036 0.000 0.799 77 F CB 0.078 39.096 39.000 0.030 0.000 1.712 77 F HN 0.822 nan 8.300 nan 0.000 0.460 78 E N -0.182 120.322 120.200 0.506 0.000 8.959 78 E HA -0.181 4.169 4.350 0.000 0.000 0.409 78 E C 0.025 176.704 176.600 0.132 0.000 1.446 78 E CA 1.073 57.661 56.400 0.313 0.000 2.542 78 E CB -0.490 29.357 29.700 0.246 0.000 1.118 78 E HN 0.907 nan 8.360 nan 0.000 0.379 79 E N 0.587 120.842 120.200 0.093 0.000 2.481 79 E HA 0.050 4.400 4.350 0.000 0.000 0.195 79 E C 1.304 177.923 176.600 0.031 0.000 1.047 79 E CA 1.498 57.931 56.400 0.055 0.000 0.867 79 E CB 0.172 29.900 29.700 0.046 0.000 0.858 79 E HN 0.449 nan 8.360 nan 0.000 0.513 80 E N 0.302 120.513 120.200 0.018 0.000 2.572 80 E HA 0.226 4.576 4.350 0.000 0.000 0.220 80 E C -0.253 176.339 176.600 -0.014 0.000 0.945 80 E CA 0.261 56.662 56.400 0.001 0.000 1.070 80 E CB 0.571 30.268 29.700 -0.005 0.000 1.090 80 E HN 0.258 nan 8.360 nan 0.000 0.506 81 G N 2.333 111.119 108.800 -0.024 0.000 3.307 81 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 81 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 81 G C -0.577 174.258 174.900 -0.107 0.000 0.983 81 G CA 0.180 45.252 45.100 -0.048 0.000 0.804 81 G HN 0.264 nan 8.290 nan 0.000 0.531 82 E N 0.419 120.498 120.200 -0.202 0.000 2.432 82 E HA 0.801 5.151 4.350 0.000 0.000 0.279 82 E C -0.485 175.888 176.600 -0.378 0.000 1.099 82 E CA -0.881 55.357 56.400 -0.269 0.000 0.859 82 E CB 1.143 30.660 29.700 -0.305 0.000 1.402 82 E HN 2.107 nan 8.360 nan 0.000 0.451 83 A N 1.283 123.902 122.820 -0.334 0.000 2.422 83 A HA 0.712 5.032 4.320 0.000 0.000 0.302 83 A C -1.162 176.248 177.584 -0.290 0.000 1.041 83 A CA -0.730 51.091 52.037 -0.361 0.000 0.708 83 A CB 1.049 19.804 19.000 -0.408 0.000 1.257 83 A HN 0.531 nan 8.150 nan 0.000 0.414 84 I N 2.668 123.103 120.570 -0.225 0.000 2.406 84 I HA 0.540 4.710 4.170 0.000 0.000 0.290 84 I C -0.828 175.231 176.117 -0.095 0.000 0.999 84 I CA -0.790 60.446 61.300 -0.107 0.000 1.124 84 I CB 1.931 39.937 38.000 0.009 0.000 1.289 84 I HN 0.408 nan 8.210 nan 0.000 0.441 85 V N 5.339 125.202 119.914 -0.086 0.000 3.040 85 V HA 0.606 4.726 4.120 0.000 0.000 0.312 85 V C -0.545 175.530 176.094 -0.032 0.000 1.115 85 V CA -0.638 61.617 62.300 -0.074 0.000 0.998 85 V CB 2.243 33.998 31.823 -0.113 0.000 1.042 85 V HN 0.912 nan 8.190 nan 0.000 0.433 86 E N 1.590 121.780 120.200 -0.017 0.000 2.454 86 E HA 0.831 5.181 4.350 0.000 0.000 0.279 86 E C -0.431 176.171 176.600 0.003 0.000 1.029 86 E CA -0.883 55.515 56.400 -0.003 0.000 0.831 86 E CB 1.905 31.608 29.700 0.005 0.000 1.405 86 E HN 0.864 nan 8.360 nan 0.000 0.463 87 A N 0.458 123.282 122.820 0.007 0.000 2.281 87 A HA 0.351 4.671 4.320 0.000 0.000 0.271 87 A C -0.108 177.482 177.584 0.010 0.000 1.196 87 A CA 0.144 52.186 52.037 0.009 0.000 0.807 87 A CB 0.025 19.032 19.000 0.012 0.000 1.138 87 A HN 0.640 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440