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 3nm9_1_J DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YALWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.677 174.600 0.128 0.000 0.000 2 S CA 0.000 58.242 58.200 0.071 0.000 0.000 2 S CB 0.000 63.228 63.200 0.047 0.000 0.000 3 D N 1.877 122.357 120.400 0.132 0.000 1.905 3 D HA 0.195 4.835 4.640 0.000 0.000 0.296 3 D C 0.312 176.530 176.300 -0.137 0.000 1.073 3 D CA 0.082 54.237 54.000 0.258 0.000 0.957 3 D CB -0.639 40.314 40.800 0.256 0.000 1.165 3 D HN 0.413 nan 8.370 nan 0.000 0.422 4 K N 0.471 120.546 120.400 -0.541 0.000 2.530 4 K HA 0.062 4.382 4.320 0.000 0.000 0.280 4 K C -2.189 174.171 176.600 -0.400 0.000 1.004 4 K CA -0.706 55.055 56.287 -0.876 0.000 1.071 4 K CB 0.029 32.235 32.500 -0.489 0.000 0.876 4 K HN 0.218 nan 8.250 nan 0.000 0.487 5 P HA 0.047 nan 4.420 nan 0.000 0.271 5 P C -1.029 176.325 177.300 0.090 0.000 1.226 5 P CA -0.135 62.923 63.100 -0.069 0.000 0.765 5 P CB 0.666 32.315 31.700 -0.086 0.000 0.835 6 K N 3.371 123.819 120.400 0.080 0.000 2.270 6 K HA 0.236 4.556 4.320 0.000 0.000 0.276 6 K C 0.705 177.304 176.600 -0.001 0.000 1.023 6 K CA -0.403 55.910 56.287 0.043 0.000 0.955 6 K CB 0.509 33.003 32.500 -0.010 0.000 0.975 6 K HN 0.346 nan 8.250 nan 0.000 0.471 7 R N 2.645 123.027 120.500 -0.197 0.000 2.638 7 R HA 0.026 4.366 4.340 0.000 0.000 0.268 7 R C -1.829 174.217 176.300 -0.422 0.000 1.006 7 R CA -0.829 54.903 56.100 -0.614 0.000 1.088 7 R CB -0.515 29.555 30.300 -0.384 0.000 0.950 7 R HN 0.525 nan 8.270 nan 0.000 0.419 8 P HA 0.145 nan 4.420 nan 0.000 0.274 8 P C -0.313 176.903 177.300 -0.140 0.000 1.246 8 P CA -0.400 62.577 63.100 -0.204 0.000 0.795 8 P CB 0.626 32.244 31.700 -0.137 0.000 1.006 9 L N 1.070 122.253 121.223 -0.067 0.000 2.367 9 L HA 0.157 4.497 4.340 0.000 0.000 0.275 9 L C 1.527 178.385 176.870 -0.020 0.000 1.129 9 L CA -0.330 54.483 54.840 -0.045 0.000 0.839 9 L CB 0.488 42.530 42.059 -0.028 0.000 1.133 9 L HN 0.503 nan 8.230 nan 0.000 0.453 10 S N 2.734 118.421 115.700 -0.021 0.000 2.580 10 S HA 0.207 4.677 4.470 0.000 0.000 0.266 10 S C 1.259 175.869 174.600 0.017 0.000 1.354 10 S CA 0.006 58.209 58.200 0.004 0.000 1.008 10 S CB 1.304 64.502 63.200 -0.003 0.000 0.898 10 S HN 0.701 nan 8.310 nan 0.000 0.555 11 A N 1.650 124.504 122.820 0.056 0.000 1.858 11 A HA -0.038 4.282 4.320 0.000 0.000 0.216 11 A C 2.026 179.461 177.584 -0.248 0.000 1.190 11 A CA 1.796 53.895 52.037 0.103 0.000 0.617 11 A CB -1.673 17.513 19.000 0.310 0.000 0.827 11 A HN 1.191 nan 8.150 nan 0.000 0.443 12 Y N 0.618 120.445 120.300 -0.787 0.000 2.128 12 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 12 Y C 2.552 178.107 175.900 -0.575 0.000 1.154 12 Y CA 1.788 59.070 58.100 -1.363 0.000 1.149 12 Y CB -0.481 37.191 38.460 -1.312 0.000 0.976 12 Y HN 0.314 nan 8.280 nan 0.000 0.505 13 A N 0.779 123.527 122.820 -0.121 0.000 1.917 13 A HA -0.206 4.114 4.320 0.000 0.000 0.219 13 A C 2.228 179.650 177.584 -0.270 0.000 1.182 13 A CA 2.056 53.996 52.037 -0.160 0.000 0.633 13 A CB -1.203 17.785 19.000 -0.021 0.000 0.819 13 A HN 0.614 nan 8.150 nan 0.000 0.448 14 L N -2.735 118.379 121.223 -0.182 0.000 2.291 14 L HA -0.112 4.228 4.340 0.000 0.000 0.214 14 L C 2.331 178.978 176.870 -0.372 0.000 1.120 14 L CA 1.082 55.855 54.840 -0.113 0.000 0.799 14 L CB -0.253 41.888 42.059 0.136 0.000 0.925 14 L HN 0.808 nan 8.230 nan 0.000 0.446 15 W N -0.016 120.769 121.300 -0.857 0.000 2.481 15 W HA -0.099 4.561 4.660 0.000 0.000 0.293 15 W C 2.093 178.058 176.519 -0.924 0.000 1.201 15 W CA 0.488 56.979 57.345 -1.424 0.000 1.328 15 W CB -0.188 28.437 29.460 -1.391 0.000 1.112 15 W HN -0.043 nan 8.180 nan 0.000 0.546 16 L N 2.204 122.772 121.223 -1.091 0.000 2.051 16 L HA -0.316 4.024 4.340 0.000 0.000 0.214 16 L C 1.769 178.154 176.870 -0.808 0.000 1.076 16 L CA 2.278 56.424 54.840 -1.156 0.000 0.758 16 L CB -1.186 40.314 42.059 -0.931 0.000 0.890 16 L HN -0.009 nan 8.230 nan 0.000 0.433 17 N N -0.982 117.372 118.700 -0.577 0.000 2.519 17 N HA -0.108 4.632 4.740 0.000 0.000 0.186 17 N C 1.390 176.676 175.510 -0.374 0.000 1.062 17 N CA 1.106 53.928 53.050 -0.379 0.000 0.910 17 N CB -0.265 38.079 38.487 -0.238 0.000 0.958 17 N HN 0.565 nan 8.380 nan 0.000 0.445 18 S N -2.214 113.151 115.700 -0.559 0.000 2.601 18 S HA 0.627 5.097 4.470 0.000 0.000 0.244 18 S C 0.797 175.091 174.600 -0.509 0.000 1.001 18 S CA -0.055 57.900 58.200 -0.409 0.000 0.984 18 S CB 0.665 63.701 63.200 -0.274 0.000 0.842 18 S HN 0.182 nan 8.310 nan 0.000 0.474 19 A N 0.822 123.232 122.820 -0.683 0.000 2.644 19 A HA 0.431 4.751 4.320 0.000 0.000 0.193 19 A C 1.656 178.965 177.584 -0.458 0.000 1.464 19 A CA -0.005 51.650 52.037 -0.637 0.000 1.095 19 A CB -0.125 18.178 19.000 -1.162 0.000 1.405 19 A HN 0.337 nan 8.150 nan 0.000 0.558 20 R N 0.789 121.031 120.500 -0.431 0.000 2.096 20 R HA -0.182 4.158 4.340 0.000 0.000 0.240 20 R C 1.649 177.835 176.300 -0.190 0.000 1.139 20 R CA 2.072 57.997 56.100 -0.292 0.000 0.952 20 R CB -0.044 30.104 30.300 -0.253 0.000 0.854 20 R HN 0.459 nan 8.270 nan 0.000 0.436 21 E N -0.065 120.035 120.200 -0.166 0.000 2.051 21 E HA -0.175 4.176 4.350 0.000 0.000 0.192 21 E C 1.892 178.439 176.600 -0.089 0.000 0.991 21 E CA 1.417 57.752 56.400 -0.108 0.000 0.799 21 E CB -0.687 28.960 29.700 -0.088 0.000 0.748 21 E HN 0.242 nan 8.360 nan 0.000 0.449 22 S N 0.429 116.068 115.700 -0.101 0.000 2.370 22 S HA -0.133 4.337 4.470 0.000 0.000 0.226 22 S C 2.091 176.657 174.600 -0.057 0.000 1.033 22 S CA 0.997 59.157 58.200 -0.067 0.000 1.011 22 S CB -0.236 62.927 63.200 -0.062 0.000 0.852 22 S HN 0.200 nan 8.310 nan 0.000 0.457 23 I N 0.919 121.438 120.570 -0.086 0.000 2.233 23 I HA -0.101 4.069 4.170 0.000 0.000 0.243 23 I C 2.578 178.667 176.117 -0.046 0.000 1.093 23 I CA 1.156 62.421 61.300 -0.058 0.000 1.380 23 I CB -0.281 37.672 38.000 -0.078 0.000 1.067 23 I HN 0.202 nan 8.210 nan 0.000 0.413 24 K N 0.308 120.672 120.400 -0.061 0.000 2.211 24 K HA -0.185 4.135 4.320 0.000 0.000 0.204 24 K C 2.278 178.858 176.600 -0.033 0.000 1.047 24 K CA 1.065 57.324 56.287 -0.047 0.000 0.935 24 K CB -0.123 32.344 32.500 -0.056 0.000 0.728 24 K HN 0.241 nan 8.250 nan 0.000 0.452 25 R N 1.222 121.702 120.500 -0.032 0.000 2.062 25 R HA -0.074 4.266 4.340 0.000 0.000 0.226 25 R C 1.669 177.962 176.300 -0.012 0.000 1.125 25 R CA 1.192 57.279 56.100 -0.021 0.000 0.966 25 R CB 0.131 30.419 30.300 -0.020 0.000 0.861 25 R HN 0.168 nan 8.270 nan 0.000 0.433 26 E N 0.118 120.312 120.200 -0.010 0.000 2.204 26 E HA -0.135 4.215 4.350 0.000 0.000 0.195 26 E C -0.546 176.055 176.600 0.001 0.000 0.990 26 E CA 0.937 57.337 56.400 0.000 0.000 0.821 26 E CB 0.056 29.760 29.700 0.008 0.000 0.750 26 E HN 0.422 nan 8.360 nan 0.000 0.477 27 N N 0.847 119.544 118.700 -0.004 0.000 2.576 27 N HA 0.237 4.977 4.740 0.000 0.000 0.269 27 N C -2.876 172.629 175.510 -0.008 0.000 1.058 27 N CA -1.516 51.532 53.050 -0.003 0.000 0.860 27 N CB 1.563 40.050 38.487 0.001 0.000 1.249 27 N HN -0.191 nan 8.380 nan 0.000 0.525 28 P HA 0.177 nan 4.420 nan 0.000 0.271 28 P C 0.997 178.292 177.300 -0.008 0.000 1.216 28 P CA 0.332 63.427 63.100 -0.009 0.000 0.776 28 P CB 0.698 32.394 31.700 -0.006 0.000 0.881 29 G N 2.446 111.240 108.800 -0.010 0.000 2.168 29 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 29 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 29 G C 0.186 175.081 174.900 -0.009 0.000 0.997 29 G CA -0.092 45.003 45.100 -0.010 0.000 0.708 29 G HN 0.630 nan 8.290 nan 0.000 0.520 30 I N 0.817 121.381 120.570 -0.011 0.000 2.496 30 I HA 0.483 4.653 4.170 0.000 0.000 0.285 30 I C 0.783 176.892 176.117 -0.014 0.000 1.080 30 I CA -0.701 60.593 61.300 -0.010 0.000 1.404 30 I CB 0.340 38.334 38.000 -0.010 0.000 1.403 30 I HN 0.303 nan 8.210 nan 0.000 0.539 31 K N 5.453 125.846 120.400 -0.011 0.000 2.123 31 K HA 0.372 4.692 4.320 0.000 0.000 0.248 31 K C 0.699 177.291 176.600 -0.014 0.000 0.969 31 K CA -0.928 55.350 56.287 -0.014 0.000 0.882 31 K CB 1.563 34.057 32.500 -0.011 0.000 1.080 31 K HN 0.390 nan 8.250 nan 0.000 0.441 32 V N 1.132 121.035 119.914 -0.019 0.000 2.357 32 V HA -0.343 3.777 4.120 0.000 0.000 0.257 32 V C 1.939 178.028 176.094 -0.008 0.000 1.082 32 V CA 2.610 64.898 62.300 -0.020 0.000 1.078 32 V CB -1.322 30.488 31.823 -0.022 0.000 0.663 32 V HN 0.996 nan 8.190 nan 0.000 0.455 33 T N -0.893 113.658 114.554 -0.005 0.000 2.684 33 T HA -0.220 4.130 4.350 0.000 0.000 0.267 33 T C 1.929 176.634 174.700 0.008 0.000 1.036 33 T CA 1.662 63.763 62.100 0.001 0.000 1.148 33 T CB -0.271 68.596 68.868 -0.001 0.000 0.863 33 T HN 0.412 nan 8.240 nan 0.000 0.436 34 E N 0.610 120.814 120.200 0.006 0.000 2.158 34 E HA 0.009 4.359 4.350 0.000 0.000 0.191 34 E C 2.349 178.959 176.600 0.018 0.000 0.982 34 E CA 0.256 56.663 56.400 0.013 0.000 0.823 34 E CB -0.426 29.279 29.700 0.008 0.000 0.766 34 E HN 0.270 nan 8.360 nan 0.000 0.468 35 V N 1.442 121.359 119.914 0.005 0.000 2.220 35 V HA -0.329 3.792 4.120 0.000 0.000 0.246 35 V C 2.521 178.631 176.094 0.026 0.000 1.049 35 V CA 2.203 64.501 62.300 -0.003 0.000 1.003 35 V CB -1.068 30.735 31.823 -0.034 0.000 0.634 35 V HN 0.347 nan 8.190 nan 0.000 0.444 36 A N -0.553 122.288 122.820 0.036 0.000 1.892 36 A HA -0.344 3.976 4.320 0.000 0.000 0.218 36 A C 2.329 179.984 177.584 0.118 0.000 1.188 36 A CA 2.576 54.668 52.037 0.092 0.000 0.631 36 A CB -0.628 18.409 19.000 0.062 0.000 0.822 36 A HN 0.567 nan 8.150 nan 0.000 0.447 37 K N -0.799 119.644 120.400 0.072 0.000 2.009 37 K HA -0.251 4.069 4.320 0.000 0.000 0.210 37 K C 2.324 178.986 176.600 0.103 0.000 1.049 37 K CA 1.920 58.249 56.287 0.070 0.000 0.929 37 K CB -0.177 32.349 32.500 0.043 0.000 0.714 37 K HN 0.323 nan 8.250 nan 0.000 0.440 38 R N 0.396 120.953 120.500 0.094 0.000 2.115 38 R HA -0.046 4.294 4.340 0.000 0.000 0.230 38 R C 2.080 178.490 176.300 0.183 0.000 1.111 38 R CA 1.859 58.025 56.100 0.109 0.000 0.976 38 R CB -1.039 29.303 30.300 0.071 0.000 0.870 38 R HN 0.385 nan 8.270 nan 0.000 0.445 39 G N -0.441 108.484 108.800 0.208 0.000 2.514 39 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 39 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 39 G C 1.550 176.788 174.900 0.563 0.000 1.198 39 G CA 0.948 46.258 45.100 0.350 0.000 0.780 39 G HN 0.534 nan 8.290 nan 0.000 0.565 40 G N 1.397 110.486 108.800 0.482 0.000 2.721 40 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 40 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 40 G C 1.532 176.608 174.900 0.293 0.000 1.265 40 G CA 1.324 46.640 45.100 0.359 0.000 0.796 40 G HN 0.587 nan 8.290 nan 0.000 0.620 41 E N 0.222 120.539 120.200 0.196 0.000 2.339 41 E HA -0.116 4.234 4.350 0.000 0.000 0.201 41 E C 2.318 179.002 176.600 0.140 0.000 1.015 41 E CA 0.599 57.081 56.400 0.135 0.000 0.841 41 E CB -0.146 29.614 29.700 0.101 0.000 0.754 41 E HN 0.478 nan 8.360 nan 0.000 0.508 42 L N -0.402 120.953 121.223 0.220 0.000 2.425 42 L HA 0.090 4.430 4.340 0.000 0.000 0.215 42 L C 2.179 179.103 176.870 0.089 0.000 1.065 42 L CA -0.037 54.928 54.840 0.209 0.000 0.842 42 L CB 0.008 42.283 42.059 0.361 0.000 1.033 42 L HN 0.312 nan 8.230 nan 0.000 0.474 43 W N 1.515 122.740 121.300 -0.125 0.000 2.413 43 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 43 W C 1.231 177.646 176.519 -0.174 0.000 1.186 43 W CA 0.688 57.805 57.345 -0.379 0.000 1.326 43 W CB -0.147 29.233 29.460 -0.133 0.000 1.153 43 W HN -0.075 nan 8.180 nan 0.000 0.489 44 R N 1.002 121.529 120.500 0.045 0.000 3.345 44 R HA -0.012 4.328 4.340 0.000 0.000 0.211 44 R C 0.625 176.863 176.300 -0.103 0.000 1.921 44 R CA 0.576 56.641 56.100 -0.058 0.000 1.609 44 R CB -0.665 29.666 30.300 0.052 0.000 1.039 44 R HN 0.231 nan 8.270 nan 0.000 0.537 45 A N -1.049 121.658 122.820 -0.189 0.000 2.642 45 A HA 0.083 4.403 4.320 0.000 0.000 0.164 45 A C 0.332 177.799 177.584 -0.196 0.000 1.594 45 A CA -0.552 51.401 52.037 -0.139 0.000 1.137 45 A CB 0.104 19.072 19.000 -0.054 0.000 1.353 45 A HN 0.265 nan 8.150 nan 0.000 0.450 46 M N 0.634 120.029 119.600 -0.342 0.000 2.240 46 M HA 0.223 4.703 4.480 0.000 0.000 0.333 46 M C 1.083 177.213 176.300 -0.283 0.000 1.110 46 M CA 0.401 55.493 55.300 -0.346 0.000 1.173 46 M CB 1.396 33.654 32.600 -0.571 0.000 1.458 46 M HN 0.346 nan 8.290 nan 0.000 0.458 47 K N 1.462 121.753 120.400 -0.180 0.000 2.139 47 K HA 0.015 4.336 4.320 0.000 0.000 0.217 47 K C 0.150 176.672 176.600 -0.130 0.000 1.025 47 K CA 0.931 57.140 56.287 -0.131 0.000 0.947 47 K CB -0.017 32.439 32.500 -0.074 0.000 0.897 47 K HN 0.593 nan 8.250 nan 0.000 0.457 48 D N 1.531 121.879 120.400 -0.086 0.000 2.508 48 D HA 0.041 4.681 4.640 0.000 0.000 0.224 48 D C -0.261 176.001 176.300 -0.063 0.000 1.171 48 D CA 0.182 54.141 54.000 -0.069 0.000 1.006 48 D CB 0.304 41.079 40.800 -0.042 0.000 1.073 48 D HN 0.215 nan 8.370 nan 0.000 0.513 49 K N 0.511 120.846 120.400 -0.109 0.000 2.555 49 K HA -0.062 4.258 4.320 0.000 0.000 0.193 49 K C 1.952 178.589 176.600 0.063 0.000 1.032 49 K CA 0.102 56.347 56.287 -0.071 0.000 1.004 49 K CB 0.292 32.628 32.500 -0.274 0.000 0.804 49 K HN 0.298 nan 8.250 nan 0.000 0.496 50 S N 1.020 116.713 115.700 -0.012 0.000 2.356 50 S HA -0.222 4.248 4.470 0.000 0.000 0.223 50 S C 1.942 176.507 174.600 -0.058 0.000 1.032 50 S CA 1.065 59.254 58.200 -0.018 0.000 1.005 50 S CB -0.150 63.025 63.200 -0.042 0.000 0.867 50 S HN 0.339 nan 8.310 nan 0.000 0.449 51 E N 0.291 120.363 120.200 -0.214 0.000 2.130 51 E HA -0.188 4.162 4.350 0.000 0.000 0.196 51 E C 1.596 177.986 176.600 -0.351 0.000 0.998 51 E CA 1.647 57.800 56.400 -0.410 0.000 0.806 51 E CB -0.234 29.011 29.700 -0.758 0.000 0.738 51 E HN 0.865 nan 8.360 nan 0.000 0.459 52 W N 0.496 121.890 121.300 0.157 0.000 2.494 52 W HA 0.041 4.702 4.660 0.000 0.000 0.286 52 W C 2.259 178.883 176.519 0.174 0.000 1.218 52 W CA 0.177 57.643 57.345 0.202 0.000 1.313 52 W CB -0.019 29.646 29.460 0.342 0.000 1.105 52 W HN 0.077 nan 8.180 nan 0.000 0.561 53 E N 0.755 121.158 120.200 0.338 0.000 2.106 53 E HA -0.163 4.187 4.350 0.000 0.000 0.192 53 E C 2.343 179.027 176.600 0.139 0.000 0.984 53 E CA 1.287 57.827 56.400 0.233 0.000 0.806 53 E CB -0.358 29.450 29.700 0.181 0.000 0.750 53 E HN 0.232 nan 8.360 nan 0.000 0.458 54 A N 1.879 124.751 122.820 0.087 0.000 1.845 54 A HA -0.252 4.068 4.320 0.000 0.000 0.215 54 A C 1.956 179.577 177.584 0.062 0.000 1.195 54 A CA 1.661 53.725 52.037 0.046 0.000 0.616 54 A CB -0.372 18.626 19.000 -0.003 0.000 0.832 54 A HN 0.048 nan 8.150 nan 0.000 0.443 55 K N -0.283 120.162 120.400 0.074 0.000 2.063 55 K HA -0.108 4.212 4.320 0.000 0.000 0.208 55 K C 2.232 178.896 176.600 0.106 0.000 1.048 55 K CA 1.176 57.517 56.287 0.090 0.000 0.928 55 K CB -0.380 32.196 32.500 0.125 0.000 0.713 55 K HN 0.454 nan 8.250 nan 0.000 0.442 56 A N 1.411 124.312 122.820 0.135 0.000 1.972 56 A HA -0.103 4.217 4.320 0.000 0.000 0.219 56 A C 2.303 179.938 177.584 0.084 0.000 1.169 56 A CA 1.844 53.948 52.037 0.112 0.000 0.635 56 A CB -0.467 18.614 19.000 0.136 0.000 0.810 56 A HN 0.354 nan 8.150 nan 0.000 0.446 57 A N -0.963 121.907 122.820 0.083 0.000 1.903 57 A HA 0.044 4.364 4.320 0.000 0.000 0.213 57 A C 2.091 179.713 177.584 0.064 0.000 1.185 57 A CA 1.463 53.542 52.037 0.069 0.000 0.628 57 A CB -0.303 18.735 19.000 0.063 0.000 0.830 57 A HN 0.246 nan 8.150 nan 0.000 0.446 58 K N 0.615 121.051 120.400 0.059 0.000 2.063 58 K HA -0.117 4.203 4.320 0.000 0.000 0.208 58 K C 2.141 178.779 176.600 0.064 0.000 1.048 58 K CA 1.588 57.908 56.287 0.054 0.000 0.928 58 K CB -0.750 31.778 32.500 0.045 0.000 0.713 58 K HN 0.378 nan 8.250 nan 0.000 0.442 59 A N 1.429 124.290 122.820 0.068 0.000 1.851 59 A HA -0.214 4.106 4.320 0.000 0.000 0.216 59 A C 2.252 179.892 177.584 0.094 0.000 1.195 59 A CA 2.122 54.202 52.037 0.072 0.000 0.622 59 A CB -0.608 18.425 19.000 0.055 0.000 0.831 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 K N -0.802 119.648 120.400 0.083 0.000 2.074 60 K HA -0.251 4.069 4.320 0.000 0.000 0.209 60 K C 1.536 178.223 176.600 0.145 0.000 1.048 60 K CA 1.976 58.330 56.287 0.112 0.000 0.926 60 K CB -0.330 32.219 32.500 0.082 0.000 0.713 60 K HN 0.408 nan 8.250 nan 0.000 0.444 61 D N 0.933 121.393 120.400 0.100 0.000 2.123 61 D HA -0.147 4.493 4.640 0.000 0.000 0.196 61 D C 1.576 177.925 176.300 0.080 0.000 0.992 61 D CA 1.226 55.274 54.000 0.080 0.000 0.833 61 D CB -0.254 40.581 40.800 0.057 0.000 0.954 61 D HN 0.257 nan 8.370 nan 0.000 0.455 62 D N -0.775 119.679 120.400 0.090 0.000 2.123 62 D HA -0.146 4.494 4.640 0.000 0.000 0.200 62 D C 1.903 178.263 176.300 0.100 0.000 0.976 62 D CA 0.502 54.550 54.000 0.080 0.000 0.831 62 D CB -0.557 40.288 40.800 0.076 0.000 0.974 62 D HN 0.261 nan 8.370 nan 0.000 0.469 63 Y N 2.409 122.717 120.300 0.014 0.000 2.053 63 Y HA -0.271 4.279 4.550 0.000 0.000 0.277 63 Y C 1.735 177.642 175.900 0.012 0.000 1.159 63 Y CA 1.973 60.077 58.100 0.007 0.000 1.125 63 Y CB -0.372 38.090 38.460 0.003 0.000 0.969 63 Y HN -0.140 nan 8.280 nan 0.000 0.492 64 D N 0.031 120.423 120.400 -0.013 0.000 2.172 64 D HA -0.213 4.427 4.640 0.000 0.000 0.196 64 D C 2.002 178.244 176.300 -0.096 0.000 0.999 64 D CA 1.639 55.583 54.000 -0.093 0.000 0.856 64 D CB -0.373 40.447 40.800 0.032 0.000 0.934 64 D HN 0.361 nan 8.370 nan 0.000 0.453 65 R N -0.468 120.007 120.500 -0.042 0.000 2.319 65 R HA 0.209 4.549 4.340 0.000 0.000 0.204 65 R C 1.270 177.549 176.300 -0.034 0.000 0.954 65 R CA 0.347 56.432 56.100 -0.025 0.000 1.066 65 R CB 0.354 30.656 30.300 0.004 0.000 0.991 65 R HN 0.073 nan 8.270 nan 0.000 0.486 66 A N -1.182 121.588 122.820 -0.084 0.000 2.226 66 A HA 0.109 4.429 4.320 0.000 0.000 0.207 66 A C 1.457 178.979 177.584 -0.103 0.000 1.293 66 A CA -0.187 51.811 52.037 -0.065 0.000 0.968 66 A CB 0.394 19.368 19.000 -0.043 0.000 1.044 66 A HN 0.155 nan 8.150 nan 0.000 0.493 67 V N 0.945 120.710 119.914 -0.249 0.000 3.129 67 V HA -0.101 4.019 4.120 0.000 0.000 0.259 67 V C 2.356 178.422 176.094 -0.046 0.000 1.116 67 V CA 2.131 64.294 62.300 -0.227 0.000 1.127 67 V CB -0.172 31.356 31.823 -0.492 0.000 0.742 67 V HN 0.668 nan 8.190 nan 0.000 0.474 68 K N 0.150 120.520 120.400 -0.050 0.000 2.076 68 K HA -0.201 4.119 4.320 0.000 0.000 0.204 68 K C 1.972 178.582 176.600 0.016 0.000 1.051 68 K CA 1.944 58.224 56.287 -0.010 0.000 0.949 68 K CB -0.136 32.352 32.500 -0.020 0.000 0.726 68 K HN 0.438 nan 8.250 nan 0.000 0.443 69 E N 0.452 120.667 120.200 0.025 0.000 2.031 69 E HA -0.184 4.166 4.350 0.000 0.000 0.193 69 E C 1.880 178.517 176.600 0.062 0.000 0.994 69 E CA 1.628 58.049 56.400 0.035 0.000 0.800 69 E CB -0.414 29.310 29.700 0.039 0.000 0.752 69 E HN 0.397 nan 8.360 nan 0.000 0.447 70 F N 1.625 121.547 119.950 -0.047 0.000 2.102 70 F HA -0.121 4.406 4.527 0.000 0.000 0.298 70 F C 1.655 177.437 175.800 -0.031 0.000 1.105 70 F CA 1.516 59.494 58.000 -0.037 0.000 1.239 70 F CB 0.031 39.005 39.000 -0.043 0.000 0.991 70 F HN -0.003 nan 8.300 nan 0.000 0.474 71 E N 0.262 120.500 120.200 0.064 0.000 2.485 71 E HA 0.030 4.380 4.350 0.000 0.000 0.194 71 E C 1.413 177.963 176.600 -0.084 0.000 1.098 71 E CA 0.573 56.947 56.400 -0.044 0.000 0.878 71 E CB -0.021 29.726 29.700 0.079 0.000 0.939 71 E HN 0.584 nan 8.360 nan 0.000 0.503 72 A N 0.605 123.369 122.820 -0.093 0.000 2.016 72 A HA 0.087 4.407 4.320 0.000 0.000 0.202 72 A C 1.461 178.984 177.584 -0.101 0.000 1.632 72 A CA -0.000 51.991 52.037 -0.076 0.000 0.891 72 A CB 0.266 19.243 19.000 -0.038 0.000 1.103 72 A HN 0.053 nan 8.150 nan 0.000 0.547 73 N N 0.366 119.004 118.700 -0.103 0.000 2.605 73 N HA 0.328 5.069 4.740 0.000 0.000 0.277 73 N C 1.026 176.437 175.510 -0.165 0.000 1.355 73 N CA 0.507 53.497 53.050 -0.100 0.000 0.849 73 N CB -1.156 37.300 38.487 -0.053 0.000 1.111 73 N HN 0.328 nan 8.380 nan 0.000 0.441 74 G N 0.000 108.725 108.800 -0.126 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925