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 2qp0_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.275 177.300 -0.042 0.000 1.155 1 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 2 R N -0.648 119.831 120.500 -0.035 0.000 3.125 2 R HA -0.002 4.338 4.340 -0.000 0.000 0.258 2 R C 0.064 176.348 176.300 -0.027 0.000 0.968 2 R CA 0.989 57.066 56.100 -0.038 0.000 0.656 2 R CB -2.615 27.641 30.300 -0.074 0.000 1.251 2 R HN 0.626 nan 8.270 nan 0.000 0.428 3 S N 0.307 116.000 115.700 -0.012 0.000 2.632 3 S HA 0.685 5.155 4.470 -0.000 0.000 0.267 3 S C 1.018 175.626 174.600 0.012 0.000 1.276 3 S CA -0.535 57.664 58.200 -0.002 0.000 0.998 3 S CB 1.561 64.760 63.200 -0.002 0.000 0.953 3 S HN 0.474 nan 8.310 nan 0.000 0.547 4 L N 0.022 121.256 121.223 0.019 0.000 4.452 4 L HA 0.046 4.386 4.340 -0.000 0.000 0.451 4 L C 0.002 176.893 176.870 0.034 0.000 1.096 4 L CA -0.155 54.706 54.840 0.036 0.000 1.619 4 L CB -0.447 41.648 42.059 0.061 0.000 1.512 4 L HN 0.772 nan 8.230 nan 0.000 0.580 5 K N 0.444 120.857 120.400 0.022 0.000 3.138 5 K HA -0.258 4.062 4.320 -0.000 0.000 0.187 5 K C -0.235 176.381 176.600 0.028 0.000 0.767 5 K CA 1.926 58.225 56.287 0.020 0.000 0.521 5 K CB -1.006 31.503 32.500 0.016 0.000 0.757 5 K HN -0.029 nan 8.250 nan 0.000 0.792 6 K N 1.178 121.598 120.400 0.033 0.000 2.502 6 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 6 K C -0.235 176.397 176.600 0.054 0.000 0.947 6 K CA 0.156 56.467 56.287 0.040 0.000 0.834 6 K CB 1.444 33.962 32.500 0.030 0.000 1.112 6 K HN 0.889 nan 8.250 nan 0.000 0.427 7 G N 3.830 112.675 108.800 0.076 0.000 2.614 7 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.223 7 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.223 7 G C -2.759 172.234 174.900 0.155 0.000 1.171 7 G CA -1.056 44.105 45.100 0.101 0.000 0.938 7 G HN 0.298 nan 8.290 nan 0.000 0.561 8 P HA 0.249 nan 4.420 nan 0.000 0.259 8 P C -0.073 177.410 177.300 0.304 0.000 1.211 8 P CA 0.134 63.380 63.100 0.243 0.000 0.810 8 P CB -0.032 31.855 31.700 0.311 0.000 0.815 9 F N 5.821 125.855 119.950 0.141 0.000 2.410 9 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 9 F C -0.387 175.512 175.800 0.164 0.000 1.106 9 F CA -0.644 57.428 58.000 0.120 0.000 1.163 9 F CB 0.435 39.478 39.000 0.072 0.000 1.129 9 F HN 0.101 nan 8.300 nan 0.000 0.516 10 I N 4.185 124.263 120.570 -0.820 0.000 2.545 10 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 10 I C -0.861 174.660 176.117 -0.992 0.000 1.040 10 I CA -0.934 59.974 61.300 -0.654 0.000 1.068 10 I CB 1.542 39.473 38.000 -0.115 0.000 1.251 10 I HN 0.443 nan 8.210 nan 0.000 0.424 11 D N 5.522 125.533 120.400 -0.647 0.000 2.368 11 D HA 0.013 4.653 4.640 -0.000 0.000 0.268 11 D C 1.411 177.556 176.300 -0.259 0.000 1.298 11 D CA 0.197 53.988 54.000 -0.348 0.000 0.938 11 D CB 1.329 42.130 40.800 0.001 0.000 1.101 11 D HN 0.707 nan 8.370 nan 0.000 0.509 12 L N 5.438 126.471 121.223 -0.316 0.000 1.991 12 L HA -0.349 3.991 4.340 -0.000 0.000 0.221 12 L C 2.194 178.974 176.870 -0.149 0.000 1.079 12 L CA 1.830 56.527 54.840 -0.238 0.000 0.778 12 L CB -0.410 41.506 42.059 -0.239 0.000 0.893 12 L HN 0.514 nan 8.230 nan 0.000 0.437 13 H N -0.021 119.078 119.070 0.048 0.000 2.330 13 H HA -0.296 4.260 4.556 -0.000 0.000 0.290 13 H C 2.250 177.612 175.328 0.056 0.000 1.111 13 H CA 2.399 58.485 56.048 0.064 0.000 1.226 13 H CB -1.050 28.774 29.762 0.103 0.000 1.355 13 H HN 0.620 nan 8.280 nan 0.000 0.485 14 L N 0.373 121.688 121.223 0.153 0.000 2.044 14 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 14 L C 2.469 179.364 176.870 0.042 0.000 1.075 14 L CA 1.267 56.166 54.840 0.099 0.000 0.747 14 L CB -0.435 41.678 42.059 0.090 0.000 0.903 14 L HN 0.165 nan 8.230 nan 0.000 0.435 15 L N -0.253 120.969 121.223 -0.001 0.000 2.478 15 L HA -0.091 4.249 4.340 -0.000 0.000 0.223 15 L C 2.477 179.333 176.870 -0.023 0.000 1.140 15 L CA 0.929 55.752 54.840 -0.028 0.000 0.842 15 L CB -0.400 41.611 42.059 -0.079 0.000 0.953 15 L HN 0.404 nan 8.230 nan 0.000 0.452 16 K N -0.191 120.209 120.400 -0.000 0.000 2.025 16 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 16 K C 1.708 178.316 176.600 0.014 0.000 1.049 16 K CA 1.213 57.507 56.287 0.011 0.000 0.933 16 K CB 0.171 32.699 32.500 0.046 0.000 0.714 16 K HN 0.222 nan 8.250 nan 0.000 0.438 17 K N 0.432 120.847 120.400 0.025 0.000 2.141 17 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 17 K C 2.124 178.724 176.600 0.000 0.000 1.045 17 K CA 0.718 57.015 56.287 0.016 0.000 0.971 17 K CB -0.801 31.714 32.500 0.025 0.000 0.795 17 K HN 0.077 nan 8.250 nan 0.000 0.459 18 V N 2.508 122.422 119.914 0.000 0.000 2.453 18 V HA -0.274 3.846 4.120 -0.000 0.000 0.252 18 V C 2.330 178.412 176.094 -0.020 0.000 1.068 18 V CA 2.268 64.561 62.300 -0.012 0.000 1.070 18 V CB -0.178 31.642 31.823 -0.005 0.000 0.664 18 V HN 0.295 nan 8.190 nan 0.000 0.461 19 E N 0.571 120.759 120.200 -0.021 0.000 2.051 19 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 19 E C 2.294 178.879 176.600 -0.025 0.000 0.991 19 E CA 1.774 58.157 56.400 -0.029 0.000 0.799 19 E CB -0.484 29.194 29.700 -0.036 0.000 0.748 19 E HN 0.541 nan 8.360 nan 0.000 0.449 20 K N 0.321 120.710 120.400 -0.019 0.000 2.097 20 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 20 K C 1.936 178.525 176.600 -0.019 0.000 1.050 20 K CA 1.272 57.549 56.287 -0.016 0.000 0.938 20 K CB -0.358 32.136 32.500 -0.010 0.000 0.718 20 K HN 0.153 nan 8.250 nan 0.000 0.442 21 A N 1.191 123.998 122.820 -0.021 0.000 1.940 21 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 21 A C 2.390 179.954 177.584 -0.032 0.000 1.176 21 A CA 1.821 53.841 52.037 -0.027 0.000 0.631 21 A CB -0.741 18.240 19.000 -0.032 0.000 0.814 21 A HN 0.153 nan 8.150 nan 0.000 0.446 22 V N 0.665 120.560 119.914 -0.032 0.000 2.324 22 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 22 V C 2.582 178.659 176.094 -0.029 0.000 1.060 22 V CA 2.715 64.995 62.300 -0.033 0.000 1.042 22 V CB -0.891 30.914 31.823 -0.030 0.000 0.650 22 V HN 0.959 nan 8.190 nan 0.000 0.450 23 E N 0.956 121.141 120.200 -0.025 0.000 2.127 23 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 23 E C 2.155 178.743 176.600 -0.020 0.000 0.964 23 E CA 1.202 57.589 56.400 -0.022 0.000 0.832 23 E CB -0.538 29.151 29.700 -0.019 0.000 0.790 23 E HN 0.583 nan 8.360 nan 0.000 0.465 24 S N -0.216 115.472 115.700 -0.020 0.000 2.368 24 S HA 0.214 4.684 4.470 -0.000 0.000 0.224 24 S C 1.108 175.695 174.600 -0.022 0.000 1.029 24 S CA 0.371 58.560 58.200 -0.019 0.000 0.988 24 S CB -0.389 62.801 63.200 -0.017 0.000 0.838 24 S HN 0.715 nan 8.310 nan 0.000 0.462 25 G N 1.044 109.828 108.800 -0.027 0.000 2.277 25 G HA2 0.385 4.345 3.960 -0.000 0.000 0.272 25 G HA3 0.385 4.345 3.960 -0.000 0.000 0.272 25 G C -2.367 172.508 174.900 -0.042 0.000 1.692 25 G CA -0.517 44.563 45.100 -0.033 0.000 0.926 25 G HN 0.438 nan 8.290 nan 0.000 0.720 26 D N 0.703 121.070 120.400 -0.055 0.000 2.256 26 D HA 0.776 5.416 4.640 -0.000 0.000 0.246 26 D C 0.771 177.021 176.300 -0.084 0.000 1.042 26 D CA -0.730 53.225 54.000 -0.076 0.000 0.841 26 D CB 2.489 43.231 40.800 -0.097 0.000 1.223 26 D HN 0.642 nan 8.370 nan 0.000 0.470 27 K N 0.597 120.943 120.400 -0.089 0.000 3.061 27 K HA 0.020 4.340 4.320 -0.000 0.000 0.274 27 K C -0.336 176.219 176.600 -0.074 0.000 2.613 27 K CA -0.419 55.820 56.287 -0.080 0.000 1.510 27 K CB -0.609 31.862 32.500 -0.048 0.000 2.856 27 K HN 0.331 nan 8.250 nan 0.000 0.406 28 K N 4.798 125.168 120.400 -0.049 0.000 2.469 28 K HA 0.191 4.511 4.320 -0.000 0.000 0.274 28 K C -2.157 174.416 176.600 -0.044 0.000 0.983 28 K CA -0.927 55.340 56.287 -0.035 0.000 0.974 28 K CB -0.201 32.281 32.500 -0.030 0.000 0.913 28 K HN 0.125 nan 8.250 nan 0.000 0.493 29 P HA 0.068 nan 4.420 nan 0.000 0.274 29 P C -0.451 176.826 177.300 -0.039 0.000 1.264 29 P CA -0.281 62.816 63.100 -0.005 0.000 0.795 29 P CB 0.431 32.156 31.700 0.042 0.000 1.064 30 L N 0.519 121.722 121.223 -0.033 0.000 2.337 30 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 30 L C 0.436 177.240 176.870 -0.111 0.000 1.018 30 L CA -0.643 54.164 54.840 -0.054 0.000 0.876 30 L CB 0.814 42.859 42.059 -0.022 0.000 1.236 30 L HN 0.109 nan 8.230 nan 0.000 0.436 31 R N 1.951 122.318 120.500 -0.222 0.000 2.441 31 R HA 0.359 4.699 4.340 -0.000 0.000 0.300 31 R C -0.250 175.766 176.300 -0.473 0.000 1.284 31 R CA 0.035 55.824 56.100 -0.518 0.000 1.069 31 R CB -0.065 29.783 30.300 -0.753 0.000 1.087 31 R HN 0.486 nan 8.270 nan 0.000 0.519 32 T N -1.230 113.106 114.554 -0.364 0.000 2.716 32 T HA 0.410 4.760 4.350 -0.000 0.000 0.286 32 T C 0.024 174.467 174.700 -0.428 0.000 1.052 32 T CA -0.755 61.183 62.100 -0.270 0.000 1.024 32 T CB 1.420 70.332 68.868 0.074 0.000 1.349 32 T HN 0.534 nan 8.240 nan 0.000 0.525 33 W N 0.963 122.375 121.300 0.188 0.000 2.252 33 W HA 0.177 4.837 4.660 0.000 0.000 0.338 33 W C 1.434 178.039 176.519 0.143 0.000 0.914 33 W CA -0.352 57.090 57.345 0.162 0.000 1.754 33 W CB 0.071 29.623 29.460 0.153 0.000 1.135 33 W HN 0.804 nan 8.180 nan 0.000 0.531 34 S N 0.869 116.754 115.700 0.309 0.000 2.805 34 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 34 S C 1.686 176.391 174.600 0.174 0.000 0.968 34 S CA 0.296 58.633 58.200 0.227 0.000 0.976 34 S CB -0.541 62.756 63.200 0.163 0.000 0.787 34 S HN 0.447 nan 8.310 nan 0.000 0.533 35 R N 1.307 121.914 120.500 0.178 0.000 2.261 35 R HA -0.028 4.312 4.340 -0.000 0.000 0.236 35 R C 1.986 178.369 176.300 0.138 0.000 1.141 35 R CA 1.169 57.354 56.100 0.143 0.000 1.001 35 R CB -0.547 29.827 30.300 0.123 0.000 0.866 35 R HN 0.422 nan 8.270 nan 0.000 0.468 36 R N 1.203 121.801 120.500 0.164 0.000 2.153 36 R HA 0.039 4.379 4.340 -0.000 0.000 0.218 36 R C 0.619 177.022 176.300 0.172 0.000 1.072 36 R CA 0.936 57.136 56.100 0.167 0.000 0.990 36 R CB 0.010 30.433 30.300 0.206 0.000 0.889 36 R HN 0.375 nan 8.270 nan 0.000 0.452 37 S N 0.191 115.976 115.700 0.140 0.000 2.693 37 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 37 S C 0.220 174.854 174.600 0.056 0.000 1.192 37 S CA -0.847 57.402 58.200 0.081 0.000 0.994 37 S CB 1.773 64.928 63.200 -0.075 0.000 1.012 37 S HN -0.086 nan 8.310 nan 0.000 0.550 38 T N 1.111 115.667 114.554 0.003 0.000 2.902 38 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 38 T C 0.311 174.836 174.700 -0.291 0.000 0.992 38 T CA -0.566 61.447 62.100 -0.144 0.000 1.015 38 T CB 0.250 68.948 68.868 -0.284 0.000 1.044 38 T HN 0.535 nan 8.240 nan 0.000 0.520 39 I N 0.424 120.779 120.570 -0.359 0.000 2.783 39 I HA 0.600 4.770 4.170 -0.000 0.000 0.312 39 I C -0.859 174.851 176.117 -0.679 0.000 0.988 39 I CA -0.774 60.358 61.300 -0.280 0.000 1.182 39 I CB 0.937 38.883 38.000 -0.091 0.000 1.368 39 I HN 0.464 nan 8.210 nan 0.000 0.511 40 F N 1.111 121.065 119.950 0.008 0.000 2.626 40 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 40 F C -1.806 173.990 175.800 -0.006 0.000 1.088 40 F CA -1.569 56.434 58.000 0.004 0.000 0.949 40 F CB 1.037 40.033 39.000 -0.006 0.000 1.322 40 F HN 0.237 nan 8.300 nan 0.000 0.461 41 P HA -0.131 nan 4.420 nan 0.000 0.225 41 P C 0.506 177.850 177.300 0.072 0.000 1.148 41 P CA 1.624 64.778 63.100 0.091 0.000 0.779 41 P CB -0.197 31.548 31.700 0.075 0.000 0.780 42 N N -0.454 118.303 118.700 0.095 0.000 2.520 42 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 42 N C 1.223 176.748 175.510 0.025 0.000 1.068 42 N CA 0.678 53.751 53.050 0.038 0.000 0.911 42 N CB -0.528 37.961 38.487 0.004 0.000 0.961 42 N HN 0.137 nan 8.380 nan 0.000 0.446 43 M N 0.496 120.125 119.600 0.047 0.000 2.848 43 M HA 0.317 4.797 4.480 -0.000 0.000 0.420 43 M C -0.266 176.032 176.300 -0.003 0.000 1.304 43 M CA -0.416 54.893 55.300 0.016 0.000 0.844 43 M CB 1.208 33.830 32.600 0.037 0.000 1.451 43 M HN 0.161 nan 8.290 nan 0.000 0.511 44 I N 1.078 121.648 120.570 0.000 0.000 2.813 44 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 44 I C 1.354 177.447 176.117 -0.041 0.000 1.196 44 I CA 1.420 62.711 61.300 -0.015 0.000 1.421 44 I CB 0.817 38.815 38.000 -0.004 0.000 1.365 44 I HN 0.716 nan 8.210 nan 0.000 0.591 45 G N 6.358 115.139 108.800 -0.032 0.000 2.200 45 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 45 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 45 G C 0.418 175.199 174.900 -0.198 0.000 0.986 45 G CA 0.176 45.255 45.100 -0.035 0.000 0.677 45 G HN 0.462 nan 8.290 nan 0.000 0.532 46 L N 0.493 121.602 121.223 -0.190 0.000 2.474 46 L HA 0.261 4.601 4.340 -0.000 0.000 0.259 46 L C 1.085 177.629 176.870 -0.543 0.000 1.232 46 L CA 0.995 55.657 54.840 -0.297 0.000 0.821 46 L CB -0.030 41.941 42.059 -0.146 0.000 1.108 46 L HN 0.187 nan 8.230 nan 0.000 0.495 47 T N 2.642 116.876 114.554 -0.534 0.000 2.794 47 T HA 0.525 4.875 4.350 -0.000 0.000 0.304 47 T C 0.049 174.718 174.700 -0.050 0.000 0.973 47 T CA -0.281 61.529 62.100 -0.483 0.000 0.972 47 T CB 0.027 68.686 68.868 -0.348 0.000 0.952 47 T HN 0.185 nan 8.240 nan 0.000 0.509 48 I N 1.835 122.492 120.570 0.145 0.000 2.648 48 I HA 0.703 4.873 4.170 -0.000 0.000 0.304 48 I C 0.176 176.364 176.117 0.118 0.000 1.009 48 I CA -1.050 60.310 61.300 0.100 0.000 1.114 48 I CB 1.820 39.872 38.000 0.087 0.000 1.293 48 I HN 0.612 nan 8.210 nan 0.000 0.449 49 A N 4.262 127.115 122.820 0.054 0.000 2.984 49 A HA 0.632 4.952 4.320 -0.000 0.000 0.320 49 A C -0.876 176.751 177.584 0.073 0.000 1.142 49 A CA -0.456 51.618 52.037 0.062 0.000 0.772 49 A CB 0.166 19.174 19.000 0.014 0.000 1.195 49 A HN 0.385 nan 8.150 nan 0.000 0.459 50 V N 3.363 123.303 119.914 0.043 0.000 2.555 50 V HA 0.121 4.241 4.120 -0.000 0.000 0.286 50 V C 0.785 176.814 176.094 -0.109 0.000 1.044 50 V CA -0.184 62.104 62.300 -0.020 0.000 1.026 50 V CB 0.805 32.643 31.823 0.025 0.000 0.981 50 V HN 0.824 nan 8.190 nan 0.000 0.480 51 H N 5.612 124.388 119.070 -0.490 0.000 2.487 51 H HA 0.241 4.797 4.556 -0.000 0.000 0.333 51 H C 0.409 175.625 175.328 -0.188 0.000 1.114 51 H CA -0.377 55.299 56.048 -0.621 0.000 1.310 51 H CB 1.398 30.466 29.762 -1.157 0.000 1.462 51 H HN 0.812 nan 8.280 nan 0.000 0.516 52 N N 2.583 120.898 118.700 -0.642 0.000 2.166 52 N HA 0.121 4.861 4.740 -0.000 0.000 0.213 52 N C 1.017 176.214 175.510 -0.522 0.000 1.222 52 N CA 0.594 53.395 53.050 -0.415 0.000 0.900 52 N CB 1.342 39.710 38.487 -0.199 0.000 1.055 52 N HN 0.801 nan 8.380 nan 0.000 0.515 53 G N 0.409 108.565 108.800 -1.073 0.000 3.110 53 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.205 53 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.205 53 G C 1.213 176.128 174.900 0.026 0.000 1.019 53 G CA 0.064 44.911 45.100 -0.422 0.000 0.826 53 G HN 0.286 nan 8.290 nan 0.000 0.481 54 R N -0.996 119.520 120.500 0.026 0.000 2.076 54 R HA 0.483 4.823 4.340 -0.000 0.000 0.203 54 R C 0.897 177.391 176.300 0.323 0.000 1.229 54 R CA 0.570 56.783 56.100 0.187 0.000 1.094 54 R CB 0.095 30.440 30.300 0.076 0.000 0.991 54 R HN 0.275 nan 8.270 nan 0.000 0.471 55 Q N -0.227 119.731 119.800 0.264 0.000 2.687 55 Q HA 0.257 4.597 4.340 -0.000 0.000 0.305 55 Q C -1.429 174.702 176.000 0.218 0.000 1.006 55 Q CA -0.734 55.241 55.803 0.287 0.000 0.763 55 Q CB 2.003 30.845 28.738 0.173 0.000 1.506 55 Q HN 0.261 nan 8.270 nan 0.000 0.459 56 H N 0.003 119.138 119.070 0.108 0.000 2.761 56 H HA 0.287 4.843 4.556 -0.000 0.000 0.284 56 H C -0.199 175.126 175.328 -0.004 0.000 1.105 56 H CA -0.327 55.724 56.048 0.004 0.000 1.352 56 H CB 0.379 30.067 29.762 -0.123 0.000 1.423 56 H HN 0.152 nan 8.280 nan 0.000 0.464 57 V N 3.152 123.103 119.914 0.063 0.000 2.421 57 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 57 V C -2.260 173.856 176.094 0.037 0.000 1.031 57 V CA -2.044 60.278 62.300 0.036 0.000 1.032 57 V CB 0.338 32.168 31.823 0.013 0.000 1.009 57 V HN 0.555 nan 8.190 nan 0.000 0.477 58 P HA 0.321 nan 4.420 nan 0.000 0.271 58 P C -0.554 176.708 177.300 -0.062 0.000 1.233 58 P CA 0.151 63.263 63.100 0.019 0.000 0.764 58 P CB 1.264 32.966 31.700 0.003 0.000 0.825 59 V N 1.769 121.692 119.914 0.015 0.000 2.777 59 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 59 V C -0.730 175.484 176.094 0.201 0.000 1.112 59 V CA -1.018 61.256 62.300 -0.043 0.000 0.917 59 V CB 1.525 33.335 31.823 -0.022 0.000 1.018 59 V HN 0.298 nan 8.190 nan 0.000 0.426 60 F N 2.275 122.171 119.950 -0.089 0.000 2.404 60 F HA 0.653 5.180 4.527 -0.000 0.000 0.339 60 F C 0.620 176.328 175.800 -0.153 0.000 1.105 60 F CA -1.426 56.516 58.000 -0.096 0.000 1.087 60 F CB 2.089 41.047 39.000 -0.071 0.000 1.143 60 F HN 0.404 nan 8.300 nan 0.000 0.491 61 V N 2.147 122.081 119.914 0.034 0.000 2.843 61 V HA 0.079 4.199 4.120 -0.000 0.000 0.305 61 V C 0.359 176.411 176.094 -0.070 0.000 1.065 61 V CA -0.147 62.091 62.300 -0.103 0.000 1.116 61 V CB 0.849 32.621 31.823 -0.085 0.000 0.968 61 V HN 0.808 nan 8.190 nan 0.000 0.487 62 T N 1.475 115.954 114.554 -0.126 0.000 2.893 62 T HA 0.195 4.545 4.350 -0.000 0.000 0.279 62 T C 0.855 175.525 174.700 -0.049 0.000 0.991 62 T CA -0.333 61.723 62.100 -0.074 0.000 0.950 62 T CB 0.883 69.696 68.868 -0.093 0.000 1.223 62 T HN 0.742 nan 8.240 nan 0.000 0.585 63 D N 0.189 120.574 120.400 -0.025 0.000 2.350 63 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 63 D C 1.107 177.407 176.300 0.001 0.000 0.968 63 D CA 0.940 54.936 54.000 -0.007 0.000 0.894 63 D CB 0.235 41.035 40.800 0.000 0.000 0.909 63 D HN 0.501 nan 8.370 nan 0.000 0.520 64 E N -1.245 118.950 120.200 -0.008 0.000 2.536 64 E HA 0.181 4.531 4.350 -0.000 0.000 0.220 64 E C 1.253 177.870 176.600 0.028 0.000 0.876 64 E CA -0.172 56.242 56.400 0.025 0.000 1.190 64 E CB -0.536 29.186 29.700 0.038 0.000 1.191 64 E HN 0.110 nan 8.360 nan 0.000 0.557 65 M N 1.968 121.520 119.600 -0.080 0.000 2.793 65 M HA -0.028 4.452 4.480 -0.000 0.000 0.215 65 M C 0.803 177.049 176.300 -0.090 0.000 1.087 65 M CA 0.558 55.729 55.300 -0.215 0.000 1.033 65 M CB -0.014 32.291 32.600 -0.491 0.000 1.760 65 M HN 0.191 nan 8.290 nan 0.000 0.514 66 V N -3.768 116.157 119.914 0.020 0.000 2.685 66 V HA 0.262 4.382 4.120 -0.000 0.000 0.244 66 V C 1.769 177.850 176.094 -0.022 0.000 1.054 66 V CA 1.292 63.577 62.300 -0.025 0.000 1.076 66 V CB -1.431 30.376 31.823 -0.027 0.000 0.725 66 V HN 0.436 nan 8.190 nan 0.000 0.467 67 G N 0.107 108.969 108.800 0.103 0.000 3.186 67 G HA2 0.172 4.132 3.960 -0.000 0.000 0.214 67 G HA3 0.172 4.132 3.960 -0.000 0.000 0.214 67 G C 0.051 174.866 174.900 -0.141 0.000 1.222 67 G CA 0.172 45.258 45.100 -0.024 0.000 0.921 67 G HN 0.717 nan 8.290 nan 0.000 0.504 68 H N -1.094 117.991 119.070 0.025 0.000 2.946 68 H HA 0.456 5.012 4.556 -0.000 0.000 0.365 68 H C -0.196 175.192 175.328 0.100 0.000 1.197 68 H CA -0.982 55.132 56.048 0.111 0.000 1.131 68 H CB 1.248 31.214 29.762 0.339 0.000 1.849 68 H HN -0.155 nan 8.280 nan 0.000 0.555 69 K N 0.937 121.456 120.400 0.199 0.000 2.219 69 K HA 0.076 4.396 4.320 -0.000 0.000 0.258 69 K C 0.494 177.243 176.600 0.248 0.000 1.008 69 K CA -0.575 55.796 56.287 0.140 0.000 0.928 69 K CB 1.217 33.768 32.500 0.085 0.000 0.983 69 K HN 0.373 nan 8.250 nan 0.000 0.484 70 L N 2.022 123.357 121.223 0.187 0.000 2.713 70 L HA 0.061 4.401 4.340 -0.000 0.000 0.245 70 L C 1.160 178.152 176.870 0.203 0.000 1.169 70 L CA 0.832 55.803 54.840 0.218 0.000 0.962 70 L CB -0.636 41.504 42.059 0.134 0.000 1.161 70 L HN 0.874 nan 8.230 nan 0.000 0.427 71 G N -1.098 107.795 108.800 0.156 0.000 2.808 71 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.210 71 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.210 71 G C 1.147 176.044 174.900 -0.004 0.000 1.177 71 G CA 0.472 45.618 45.100 0.077 0.000 0.853 71 G HN 0.497 nan 8.290 nan 0.000 0.625 72 E N 0.513 120.631 120.200 -0.137 0.000 2.164 72 E HA -0.262 4.088 4.350 -0.000 0.000 0.206 72 E C 1.174 177.580 176.600 -0.324 0.000 1.032 72 E CA 1.203 57.421 56.400 -0.303 0.000 0.832 72 E CB -0.849 28.549 29.700 -0.503 0.000 0.742 72 E HN 0.461 nan 8.360 nan 0.000 0.460 73 F N 1.555 121.497 119.950 -0.013 0.000 2.743 73 F HA 0.319 4.846 4.527 -0.000 0.000 0.298 73 F C 0.636 176.421 175.800 -0.025 0.000 1.287 73 F CA 0.418 58.400 58.000 -0.029 0.000 1.436 73 F CB 0.178 39.155 39.000 -0.038 0.000 1.099 73 F HN 0.077 nan 8.300 nan 0.000 0.516 74 A N 1.090 123.946 122.820 0.060 0.000 3.200 74 A HA 0.311 4.631 4.320 -0.000 0.000 0.274 74 A C -2.726 174.850 177.584 -0.013 0.000 1.220 74 A CA -0.986 51.069 52.037 0.029 0.000 0.904 74 A CB -0.125 18.894 19.000 0.032 0.000 1.415 74 A HN -0.020 nan 8.150 nan 0.000 0.630 75 P HA 0.064 nan 4.420 nan 0.000 0.262 75 P C 1.177 178.460 177.300 -0.028 0.000 1.199 75 P CA 0.887 63.972 63.100 -0.024 0.000 0.763 75 P CB 1.044 32.737 31.700 -0.012 0.000 0.790 76 T N 2.650 117.181 114.554 -0.038 0.000 2.623 76 T HA -0.100 4.250 4.350 -0.000 0.000 0.254 76 T C 1.022 175.704 174.700 -0.030 0.000 1.075 76 T CA 0.148 62.217 62.100 -0.053 0.000 1.177 76 T CB -0.645 68.187 68.868 -0.060 0.000 0.869 76 T HN 0.534 nan 8.240 nan 0.000 0.403 77 R N 1.772 122.261 120.500 -0.018 0.000 2.758 77 R HA 0.288 4.628 4.340 -0.000 0.000 0.263 77 R C -0.884 175.432 176.300 0.027 0.000 1.010 77 R CA 0.079 56.180 56.100 0.002 0.000 1.114 77 R CB -0.449 29.850 30.300 -0.003 0.000 0.985 77 R HN 0.229 nan 8.270 nan 0.000 0.439 78 T N 2.076 116.659 114.554 0.047 0.000 2.807 78 T HA 0.279 4.629 4.350 -0.000 0.000 0.279 78 T C -1.516 173.270 174.700 0.144 0.000 0.993 78 T CA -0.451 61.691 62.100 0.071 0.000 0.970 78 T CB 0.758 69.651 68.868 0.042 0.000 0.950 78 T HN 0.517 nan 8.240 nan 0.000 0.441 79 Y N 4.253 124.546 120.300 -0.011 0.000 2.376 79 Y HA 0.627 5.177 4.550 -0.000 0.000 0.340 79 Y C 0.272 176.168 175.900 -0.008 0.000 0.965 79 Y CA -1.175 56.920 58.100 -0.009 0.000 1.078 79 Y CB 0.700 39.153 38.460 -0.011 0.000 1.193 79 Y HN 0.737 nan 8.280 nan 0.000 0.452 80 R N 0.000 120.277 120.500 -0.372 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.847 56.100 -0.421 0.000 0.921 80 R CB 0.000 29.921 30.300 -0.632 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535