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 2iii_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKTLGLHILA DLYGVDADKI DRVEDIRELL EGAVKYANLT KISSHYYQFQ DATA SEQUENCE PHGATGVVLL AXSHISIHTW PEHGLATVDV YTCGDPSKAY RAXDYIITQL DATA SEQUENCE NPKRIDKQVH ERGIVEEESN Q 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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 K N 0.187 120.604 120.400 0.027 0.000 2.395 3 K HA 0.855 5.176 4.320 0.001 0.000 0.247 3 K C -0.575 176.049 176.600 0.040 0.000 0.973 3 K CA -0.601 55.706 56.287 0.033 0.000 0.828 3 K CB 2.199 34.718 32.500 0.031 0.000 1.272 3 K HN 0.563 nan 8.250 nan 0.000 0.439 4 T N 1.372 115.954 114.554 0.048 0.000 2.875 4 T HA 0.307 4.658 4.350 0.001 0.000 0.284 4 T C 0.826 175.566 174.700 0.067 0.000 0.995 4 T CA -0.839 61.295 62.100 0.058 0.000 1.060 4 T CB 0.484 69.390 68.868 0.063 0.000 0.967 4 T HN 0.627 nan 8.240 nan 0.000 0.476 5 L N 3.438 124.707 121.223 0.078 0.000 2.341 5 L HA 0.361 4.702 4.340 0.001 0.000 0.214 5 L C 1.348 178.288 176.870 0.117 0.000 1.115 5 L CA 0.220 55.111 54.840 0.084 0.000 0.820 5 L CB -0.074 42.033 42.059 0.081 0.000 0.944 5 L HN 0.769 nan 8.230 nan 0.000 0.452 6 G N -0.624 108.271 108.800 0.158 0.000 2.677 6 G HA2 0.514 4.474 3.960 0.001 0.000 0.291 6 G HA3 0.514 4.474 3.960 0.001 0.000 0.291 6 G C -2.301 172.698 174.900 0.166 0.000 1.435 6 G CA -0.423 44.818 45.100 0.235 0.000 0.826 6 G HN -0.199 nan 8.290 nan 0.000 0.491 7 L N 0.619 121.934 121.223 0.153 0.000 2.356 7 L HA 0.675 5.016 4.340 0.001 0.000 0.277 7 L C -0.621 176.261 176.870 0.020 0.000 0.996 7 L CA -0.732 54.140 54.840 0.053 0.000 0.822 7 L CB 1.781 43.861 42.059 0.034 0.000 1.256 7 L HN 0.748 nan 8.230 nan 0.000 0.413 8 H N 5.321 124.257 119.070 -0.222 0.000 2.646 8 H HA 0.588 5.144 4.556 0.001 0.000 0.328 8 H C -1.191 174.029 175.328 -0.181 0.000 0.998 8 H CA -0.871 55.003 56.048 -0.290 0.000 1.225 8 H CB 1.131 30.541 29.762 -0.587 0.000 1.457 8 H HN 0.581 nan 8.280 nan 0.000 0.505 9 I N 7.401 128.049 120.570 0.130 0.000 2.378 9 I HA 0.247 4.418 4.170 0.001 0.000 0.291 9 I C -0.663 175.508 176.117 0.091 0.000 0.992 9 I CA -0.845 60.444 61.300 -0.017 0.000 1.154 9 I CB 1.568 39.495 38.000 -0.123 0.000 1.315 9 I HN 0.396 nan 8.210 nan 0.000 0.448 10 L N 4.135 125.351 121.223 -0.012 0.000 2.381 10 L HA 1.063 5.404 4.340 0.001 0.000 0.268 10 L C -0.699 176.189 176.870 0.030 0.000 0.997 10 L CA -0.739 54.129 54.840 0.047 0.000 0.818 10 L CB 1.996 44.066 42.059 0.018 0.000 1.310 10 L HN 0.628 nan 8.230 nan 0.000 0.416 11 A N 1.220 124.080 122.820 0.068 0.000 2.486 11 A HA 0.733 5.053 4.320 0.001 0.000 0.300 11 A C -1.724 175.912 177.584 0.087 0.000 1.048 11 A CA -0.592 51.486 52.037 0.069 0.000 0.696 11 A CB 1.724 20.762 19.000 0.064 0.000 1.278 11 A HN 0.723 nan 8.150 nan 0.000 0.405 12 D N 2.201 122.665 120.400 0.106 0.000 2.349 12 D HA 0.489 5.129 4.640 0.001 0.000 0.232 12 D C -0.586 175.772 176.300 0.096 0.000 1.071 12 D CA 0.177 54.219 54.000 0.069 0.000 0.832 12 D CB 1.404 42.280 40.800 0.126 0.000 1.086 12 D HN 0.435 nan 8.370 nan 0.000 0.504 13 L N 2.639 123.848 121.223 -0.023 0.000 2.272 13 L HA 0.436 4.777 4.340 0.001 0.000 0.289 13 L C -0.426 176.400 176.870 -0.073 0.000 1.032 13 L CA -0.846 54.022 54.840 0.047 0.000 0.810 13 L CB 0.348 42.434 42.059 0.043 0.000 1.205 13 L HN 0.242 nan 8.230 nan 0.000 0.422 14 Y N 0.052 120.374 120.300 0.036 0.000 2.528 14 Y HA 0.557 5.107 4.550 0.001 0.000 0.335 14 Y C 1.220 177.139 175.900 0.031 0.000 1.093 14 Y CA -0.480 57.641 58.100 0.035 0.000 1.134 14 Y CB 2.029 40.498 38.460 0.016 0.000 1.253 14 Y HN 0.751 nan 8.280 nan 0.000 0.478 15 G N 0.467 109.383 108.800 0.194 0.000 2.160 15 G HA2 -0.237 3.724 3.960 0.001 0.000 0.251 15 G HA3 -0.237 3.724 3.960 0.001 0.000 0.251 15 G C -0.655 174.288 174.900 0.072 0.000 1.008 15 G CA -0.016 45.152 45.100 0.114 0.000 0.724 15 G HN 0.450 nan 8.290 nan 0.000 0.514 16 V N 1.250 121.202 119.914 0.063 0.000 2.461 16 V HA 0.281 4.402 4.120 0.001 0.000 0.275 16 V C 0.508 176.616 176.094 0.023 0.000 1.047 16 V CA -0.913 61.409 62.300 0.036 0.000 0.955 16 V CB 1.286 33.128 31.823 0.031 0.000 0.988 16 V HN 0.300 nan 8.190 nan 0.000 0.471 17 D N 3.659 124.065 120.400 0.010 0.000 2.533 17 D HA 0.089 4.730 4.640 0.001 0.000 0.236 17 D C 1.104 177.396 176.300 -0.012 0.000 1.137 17 D CA 0.630 54.629 54.000 -0.001 0.000 0.867 17 D CB 1.358 42.154 40.800 -0.007 0.000 1.170 17 D HN 0.658 nan 8.370 nan 0.000 0.474 18 A N 3.724 126.529 122.820 -0.026 0.000 1.978 18 A HA -0.223 4.098 4.320 0.001 0.000 0.220 18 A C 1.658 179.206 177.584 -0.059 0.000 1.170 18 A CA 1.658 53.659 52.037 -0.060 0.000 0.636 18 A CB -0.260 18.685 19.000 -0.092 0.000 0.810 18 A HN 0.713 nan 8.150 nan 0.000 0.448 19 D N -0.275 120.102 120.400 -0.039 0.000 2.312 19 D HA -0.136 4.504 4.640 0.001 0.000 0.211 19 D C 1.431 177.716 176.300 -0.026 0.000 0.964 19 D CA 1.081 55.062 54.000 -0.031 0.000 0.877 19 D CB -0.318 40.469 40.800 -0.022 0.000 0.924 19 D HN 0.495 nan 8.370 nan 0.000 0.515 20 K N 0.351 120.738 120.400 -0.022 0.000 2.365 20 K HA 0.142 4.462 4.320 0.001 0.000 0.197 20 K C 1.624 178.217 176.600 -0.012 0.000 1.042 20 K CA 0.472 56.748 56.287 -0.018 0.000 0.987 20 K CB 0.400 32.889 32.500 -0.019 0.000 0.779 20 K HN 0.386 nan 8.250 nan 0.000 0.484 21 I N -2.334 118.229 120.570 -0.013 0.000 3.817 21 I HA 0.177 4.348 4.170 0.001 0.000 0.322 21 I C 0.223 176.334 176.117 -0.010 0.000 1.512 21 I CA -0.319 60.980 61.300 -0.001 0.000 1.066 21 I CB 0.477 38.487 38.000 0.017 0.000 1.336 21 I HN -0.155 nan 8.210 nan 0.000 0.539 22 D N 0.771 121.157 120.400 -0.025 0.000 2.277 22 D HA 0.049 4.690 4.640 0.001 0.000 0.209 22 D C 0.923 177.236 176.300 0.022 0.000 0.970 22 D CA 0.593 54.581 54.000 -0.020 0.000 0.874 22 D CB 0.287 41.054 40.800 -0.054 0.000 0.982 22 D HN 0.190 nan 8.370 nan 0.000 0.504 23 R N 0.182 120.682 120.500 0.001 0.000 2.873 23 R HA 0.400 4.741 4.340 0.001 0.000 0.264 23 R C 1.323 177.605 176.300 -0.029 0.000 1.026 23 R CA -0.877 55.215 56.100 -0.014 0.000 1.002 23 R CB 1.243 31.526 30.300 -0.027 0.000 1.174 23 R HN -0.127 nan 8.270 nan 0.000 0.488 24 V N 1.691 121.570 119.914 -0.058 0.000 2.343 24 V HA -0.252 3.869 4.120 0.001 0.000 0.247 24 V C 1.640 177.647 176.094 -0.145 0.000 1.051 24 V CA 1.915 64.166 62.300 -0.080 0.000 1.036 24 V CB -0.367 31.390 31.823 -0.109 0.000 0.654 24 V HN 0.636 nan 8.190 nan 0.000 0.451 25 E N 0.502 120.625 120.200 -0.129 0.000 2.114 25 E HA -0.238 4.113 4.350 0.001 0.000 0.199 25 E C 1.910 178.446 176.600 -0.107 0.000 1.008 25 E CA 1.823 58.144 56.400 -0.132 0.000 0.810 25 E CB -0.530 29.118 29.700 -0.087 0.000 0.739 25 E HN 0.663 nan 8.360 nan 0.000 0.456 26 D N 0.052 120.413 120.400 -0.065 0.000 2.084 26 D HA -0.140 4.501 4.640 0.001 0.000 0.194 26 D C 1.940 178.229 176.300 -0.018 0.000 0.990 26 D CA 0.891 54.870 54.000 -0.034 0.000 0.826 26 D CB -0.149 40.640 40.800 -0.019 0.000 0.971 26 D HN 0.131 nan 8.370 nan 0.000 0.453 27 I N 1.213 121.782 120.570 -0.003 0.000 2.226 27 I HA -0.213 3.957 4.170 0.001 0.000 0.245 27 I C 2.613 178.774 176.117 0.075 0.000 1.100 27 I CA 0.873 62.218 61.300 0.075 0.000 1.374 27 I CB -0.993 37.106 38.000 0.165 0.000 1.057 27 I HN 0.015 nan 8.210 nan 0.000 0.413 28 R N 1.142 121.527 120.500 -0.191 0.000 2.080 28 R HA -0.188 4.152 4.340 0.001 0.000 0.236 28 R C 2.203 178.439 176.300 -0.107 0.000 1.137 28 R CA 1.728 57.578 56.100 -0.418 0.000 0.943 28 R CB -0.188 29.669 30.300 -0.739 0.000 0.846 28 R HN 0.356 nan 8.270 nan 0.000 0.431 29 E N 0.226 120.381 120.200 -0.076 0.000 2.058 29 E HA -0.228 4.123 4.350 0.001 0.000 0.194 29 E C 2.027 178.673 176.600 0.077 0.000 0.997 29 E CA 1.392 57.790 56.400 -0.004 0.000 0.801 29 E CB -0.155 29.542 29.700 -0.005 0.000 0.746 29 E HN 0.248 nan 8.360 nan 0.000 0.450 30 L N 1.066 122.343 121.223 0.089 0.000 1.970 30 L HA -0.223 4.117 4.340 0.001 0.000 0.212 30 L C 2.171 179.177 176.870 0.227 0.000 1.071 30 L CA 1.710 56.646 54.840 0.159 0.000 0.751 30 L CB -0.399 41.719 42.059 0.098 0.000 0.889 30 L HN 0.127 nan 8.230 nan 0.000 0.432 31 L N -0.967 120.366 121.223 0.183 0.000 2.141 31 L HA -0.164 4.177 4.340 0.001 0.000 0.209 31 L C 2.504 179.449 176.870 0.125 0.000 1.094 31 L CA 1.236 56.180 54.840 0.175 0.000 0.763 31 L CB -0.689 41.495 42.059 0.209 0.000 0.908 31 L HN 0.407 nan 8.230 nan 0.000 0.437 32 E N 0.244 120.508 120.200 0.108 0.000 2.106 32 E HA -0.152 4.199 4.350 0.001 0.000 0.192 32 E C 2.224 178.823 176.600 -0.001 0.000 0.984 32 E CA 1.046 57.476 56.400 0.051 0.000 0.806 32 E CB -0.214 29.503 29.700 0.029 0.000 0.750 32 E HN 0.545 nan 8.360 nan 0.000 0.458 33 G N 1.112 109.926 108.800 0.024 0.000 2.422 33 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 33 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 33 G C 1.655 176.172 174.900 -0.639 0.000 1.140 33 G CA 0.766 45.776 45.100 -0.149 0.000 0.775 33 G HN 0.325 nan 8.290 nan 0.000 0.545 34 A N 0.285 122.953 122.820 -0.253 0.000 1.873 34 A HA 0.111 4.432 4.320 0.001 0.000 0.215 34 A C 2.592 180.120 177.584 -0.092 0.000 1.186 34 A CA 1.676 53.612 52.037 -0.168 0.000 0.616 34 A CB -0.740 18.370 19.000 0.184 0.000 0.823 34 A HN 0.217 nan 8.150 nan 0.000 0.442 35 V N 0.541 120.432 119.914 -0.037 0.000 2.282 35 V HA -0.341 3.780 4.120 0.001 0.000 0.249 35 V C 2.513 178.580 176.094 -0.045 0.000 1.057 35 V CA 2.569 64.857 62.300 -0.020 0.000 1.032 35 V CB -0.744 31.076 31.823 -0.004 0.000 0.645 35 V HN 0.578 nan 8.190 nan 0.000 0.447 36 K N -1.058 119.297 120.400 -0.076 0.000 2.025 36 K HA -0.195 4.126 4.320 0.001 0.000 0.207 36 K C 2.223 178.776 176.600 -0.080 0.000 1.049 36 K CA 1.857 58.101 56.287 -0.072 0.000 0.933 36 K CB -0.437 32.023 32.500 -0.067 0.000 0.714 36 K HN 0.551 nan 8.250 nan 0.000 0.438 37 Y N 1.504 121.635 120.300 -0.282 0.000 2.207 37 Y HA -0.212 4.338 4.550 0.001 0.000 0.287 37 Y C 1.969 177.799 175.900 -0.117 0.000 1.156 37 Y CA 1.481 59.434 58.100 -0.245 0.000 1.182 37 Y CB -0.108 38.064 38.460 -0.480 0.000 0.979 37 Y HN 0.032 nan 8.280 nan 0.000 0.521 38 A N -0.134 122.666 122.820 -0.033 0.000 2.251 38 A HA 0.018 4.339 4.320 0.001 0.000 0.209 38 A C 1.069 178.609 177.584 -0.072 0.000 1.187 38 A CA 0.568 52.578 52.037 -0.045 0.000 0.823 38 A CB -0.826 18.215 19.000 0.069 0.000 0.846 38 A HN 0.699 nan 8.150 nan 0.000 0.486 39 N N -0.970 117.680 118.700 -0.084 0.000 2.735 39 N HA -0.140 4.600 4.740 0.001 0.000 0.248 39 N C -0.755 174.732 175.510 -0.037 0.000 1.083 39 N CA 0.061 53.072 53.050 -0.065 0.000 0.703 39 N CB -0.980 37.462 38.487 -0.076 0.000 1.005 39 N HN 0.486 nan 8.380 nan 0.000 0.550 40 L N 0.363 121.571 121.223 -0.026 0.000 2.379 40 L HA 0.353 4.694 4.340 0.001 0.000 0.269 40 L C 1.017 177.876 176.870 -0.018 0.000 1.084 40 L CA -0.286 54.544 54.840 -0.017 0.000 0.802 40 L CB 1.635 43.690 42.059 -0.007 0.000 1.175 40 L HN 0.056 nan 8.230 nan 0.000 0.448 41 T N 2.462 117.005 114.554 -0.017 0.000 2.767 41 T HA 0.239 4.589 4.350 0.001 0.000 0.284 41 T C -0.406 174.284 174.700 -0.016 0.000 0.973 41 T CA -0.660 61.431 62.100 -0.016 0.000 0.996 41 T CB 0.677 69.535 68.868 -0.016 0.000 0.927 41 T HN 0.532 nan 8.240 nan 0.000 0.456 42 K N 4.848 125.240 120.400 -0.014 0.000 2.143 42 K HA 0.440 4.761 4.320 0.001 0.000 0.272 42 K C 0.636 177.228 176.600 -0.013 0.000 1.001 42 K CA -0.679 55.599 56.287 -0.014 0.000 0.915 42 K CB 0.851 33.343 32.500 -0.014 0.000 1.047 42 K HN 0.667 nan 8.250 nan 0.000 0.458 43 I N 1.007 121.571 120.570 -0.011 0.000 2.512 43 I HA -0.067 4.104 4.170 0.001 0.000 0.247 43 I C 0.506 176.620 176.117 -0.006 0.000 1.094 43 I CA 0.362 61.660 61.300 -0.003 0.000 1.427 43 I CB 0.362 38.366 38.000 0.006 0.000 1.149 43 I HN 0.761 nan 8.210 nan 0.000 0.438 44 S N -0.433 115.256 115.700 -0.018 0.000 2.643 44 S HA 0.616 5.087 4.470 0.001 0.000 0.270 44 S C -0.754 173.715 174.600 -0.219 0.000 1.166 44 S CA -0.599 57.548 58.200 -0.088 0.000 0.815 44 S CB 1.870 65.073 63.200 0.005 0.000 1.139 44 S HN 0.188 nan 8.310 nan 0.000 0.472 45 S N -0.025 115.371 115.700 -0.508 0.000 2.536 45 S HA 0.785 5.256 4.470 0.001 0.000 0.271 45 S C -1.794 172.236 174.600 -0.950 0.000 1.134 45 S CA -0.786 57.090 58.200 -0.540 0.000 0.897 45 S CB 0.912 64.025 63.200 -0.145 0.000 1.094 45 S HN 0.929 nan 8.310 nan 0.000 0.473 46 H N 0.626 119.494 119.070 -0.337 0.000 2.759 46 H HA 0.657 5.214 4.556 0.001 0.000 0.354 46 H C -1.618 173.417 175.328 -0.488 0.000 1.074 46 H CA -0.435 55.472 56.048 -0.236 0.000 1.226 46 H CB 1.112 30.801 29.762 -0.121 0.000 1.648 46 H HN 0.655 nan 8.280 nan 0.000 0.529 47 Y N 0.909 121.264 120.300 0.092 0.000 2.570 47 Y HA 0.482 5.033 4.550 0.002 0.000 0.345 47 Y C -1.009 174.942 175.900 0.085 0.000 1.014 47 Y CA -1.087 57.048 58.100 0.057 0.000 1.063 47 Y CB 1.850 40.309 38.460 -0.003 0.000 1.272 47 Y HN 0.612 nan 8.280 nan 0.000 0.477 48 Y N 1.365 121.670 120.300 0.009 0.000 2.433 48 Y HA 0.432 4.983 4.550 0.002 0.000 0.337 48 Y C -1.221 174.480 175.900 -0.331 0.000 1.026 48 Y CA -1.173 56.801 58.100 -0.209 0.000 1.037 48 Y CB 1.841 40.076 38.460 -0.374 0.000 1.245 48 Y HN 0.610 nan 8.280 nan 0.000 0.443 49 Q N 4.587 123.809 119.800 -0.963 0.000 2.303 49 Q HA 0.462 4.803 4.340 0.001 0.000 0.257 49 Q C -1.990 173.492 176.000 -0.862 0.000 0.941 49 Q CA -0.060 55.348 55.803 -0.658 0.000 0.931 49 Q CB 0.426 28.918 28.738 -0.411 0.000 1.215 49 Q HN 0.518 nan 8.270 nan 0.000 0.437 50 F N 1.715 121.543 119.950 -0.204 0.000 2.403 50 F HA 0.448 4.976 4.527 0.001 0.000 0.326 50 F C 0.453 176.202 175.800 -0.086 0.000 1.081 50 F CA -0.525 57.426 58.000 -0.083 0.000 1.041 50 F CB 1.365 40.367 39.000 0.003 0.000 1.234 50 F HN 0.374 nan 8.300 nan 0.000 0.503 51 Q N 2.717 122.607 119.800 0.150 0.000 2.235 51 Q HA 0.305 4.646 4.340 0.001 0.000 0.256 51 Q C -1.678 174.286 176.000 -0.059 0.000 0.951 51 Q CA -1.714 54.097 55.803 0.015 0.000 0.890 51 Q CB 1.384 30.126 28.738 0.008 0.000 1.279 51 Q HN 0.377 nan 8.270 nan 0.000 0.444 52 P HA 0.005 nan 4.420 nan 0.000 0.249 52 P C -0.744 176.435 177.300 -0.203 0.000 1.229 52 P CA 0.771 63.718 63.100 -0.255 0.000 0.788 52 P CB 0.458 31.957 31.700 -0.335 0.000 1.072 53 H N -3.998 115.097 119.070 0.043 0.000 2.868 53 H HA 0.530 5.086 4.556 0.001 0.000 0.278 53 H C -0.283 175.080 175.328 0.058 0.000 1.454 53 H CA -0.720 55.348 56.048 0.033 0.000 1.145 53 H CB 0.015 29.788 29.762 0.018 0.000 1.808 53 H HN 0.169 nan 8.280 nan 0.000 0.500 54 G N -0.890 108.066 108.800 0.260 0.000 2.675 54 G HA2 0.514 4.474 3.960 0.001 0.000 0.686 54 G HA3 0.514 4.474 3.960 0.001 0.000 0.686 54 G C -0.781 174.254 174.900 0.225 0.000 1.215 54 G CA -0.155 45.040 45.100 0.158 0.000 0.777 54 G HN 1.845 nan 8.290 nan 0.000 0.638 55 A N 0.223 123.159 122.820 0.193 0.000 2.609 55 A HA 0.993 5.313 4.320 0.001 0.000 0.291 55 A C -0.152 177.583 177.584 0.250 0.000 1.096 55 A CA 0.343 52.511 52.037 0.218 0.000 0.684 55 A CB 1.750 20.799 19.000 0.082 0.000 1.282 55 A HN 1.707 nan 8.150 nan 0.000 0.412 56 T N 0.173 114.885 114.554 0.263 0.000 2.885 56 T HA 0.745 5.095 4.350 0.001 0.000 0.285 56 T C -0.020 174.729 174.700 0.082 0.000 1.019 56 T CA 0.064 62.300 62.100 0.226 0.000 1.010 56 T CB 1.779 70.898 68.868 0.417 0.000 1.022 56 T HN 1.498 nan 8.240 nan 0.000 0.466 57 G N 0.612 109.364 108.800 -0.081 0.000 2.740 57 G HA2 0.610 4.571 3.960 0.001 0.000 0.296 57 G HA3 0.610 4.571 3.960 0.001 0.000 0.296 57 G C -1.815 172.911 174.900 -0.290 0.000 1.439 57 G CA -0.445 44.498 45.100 -0.261 0.000 1.066 57 G HN 0.716 nan 8.290 nan 0.000 0.527 58 V N 2.490 122.189 119.914 -0.359 0.000 2.760 58 V HA 0.774 4.895 4.120 0.001 0.000 0.309 58 V C -1.147 174.846 176.094 -0.169 0.000 1.077 58 V CA -0.571 61.626 62.300 -0.172 0.000 0.910 58 V CB 2.152 33.926 31.823 -0.082 0.000 1.008 58 V HN 0.676 nan 8.190 nan 0.000 0.424 59 V N 7.331 127.207 119.914 -0.064 0.000 2.483 59 V HA 0.507 4.627 4.120 0.001 0.000 0.297 59 V C -0.577 175.532 176.094 0.025 0.000 1.027 59 V CA -0.678 61.595 62.300 -0.045 0.000 0.855 59 V CB 1.497 33.304 31.823 -0.028 0.000 0.995 59 V HN 0.717 nan 8.190 nan 0.000 0.424 60 L N 5.952 127.191 121.223 0.027 0.000 2.290 60 L HA 0.457 4.798 4.340 0.001 0.000 0.284 60 L C 0.028 176.901 176.870 0.004 0.000 1.078 60 L CA 0.529 55.389 54.840 0.033 0.000 0.815 60 L CB 0.724 42.808 42.059 0.042 0.000 1.162 60 L HN 0.441 nan 8.230 nan 0.000 0.435 61 L N 2.559 123.773 121.223 -0.014 0.000 2.387 61 L HA 0.813 5.154 4.340 0.001 0.000 0.266 61 L C 0.484 177.331 176.870 -0.038 0.000 1.059 61 L CA -0.617 54.204 54.840 -0.031 0.000 0.801 61 L CB 1.296 43.325 42.059 -0.051 0.000 1.223 61 L HN 0.737 nan 8.230 nan 0.000 0.456 65 H N 0.383 119.309 119.070 -0.241 0.000 3.003 65 H HA 0.703 5.259 4.556 0.000 0.000 0.327 65 H C -2.036 173.262 175.328 -0.049 0.000 1.353 65 H CA -0.780 55.202 56.048 -0.110 0.000 1.142 65 H CB 0.502 30.212 29.762 -0.087 0.000 1.864 65 H HN 0.467 nan 8.280 nan 0.000 0.529 66 I N 2.259 122.891 120.570 0.105 0.000 2.498 66 I HA 0.358 4.529 4.170 0.001 0.000 0.290 66 I C -0.367 175.820 176.117 0.117 0.000 1.032 66 I CA -0.586 60.756 61.300 0.070 0.000 1.073 66 I CB 2.063 40.088 38.000 0.041 0.000 1.251 66 I HN 0.769 nan 8.210 nan 0.000 0.426 67 S N 6.827 122.597 115.700 0.116 0.000 2.595 67 S HA 0.835 5.306 4.470 0.001 0.000 0.281 67 S C -0.925 173.632 174.600 -0.071 0.000 1.117 67 S CA -0.772 57.429 58.200 0.002 0.000 0.873 67 S CB 2.753 65.981 63.200 0.047 0.000 1.108 67 S HN 0.638 nan 8.310 nan 0.000 0.477 68 I N 1.466 121.889 120.570 -0.245 0.000 2.680 68 I HA 0.473 4.644 4.170 0.001 0.000 0.291 68 I C -1.876 174.031 176.117 -0.349 0.000 1.244 68 I CA -0.399 60.794 61.300 -0.178 0.000 1.042 68 I CB 1.686 39.675 38.000 -0.019 0.000 1.277 68 I HN 0.856 nan 8.210 nan 0.000 0.423 69 H N 4.715 123.834 119.070 0.081 0.000 2.600 69 H HA 0.590 5.147 4.556 0.001 0.000 0.357 69 H C -0.725 174.504 175.328 -0.166 0.000 1.106 69 H CA -0.505 55.502 56.048 -0.069 0.000 1.193 69 H CB 2.247 31.986 29.762 -0.039 0.000 1.594 69 H HN 0.640 nan 8.280 nan 0.000 0.526 70 T N -0.565 113.809 114.554 -0.299 0.000 2.906 70 T HA 0.451 4.802 4.350 0.001 0.000 0.295 70 T C -0.973 173.484 174.700 -0.405 0.000 1.075 70 T CA -0.871 61.136 62.100 -0.155 0.000 1.005 70 T CB 1.885 70.754 68.868 0.002 0.000 1.136 70 T HN 0.557 nan 8.240 nan 0.000 0.498 71 W N 1.883 123.232 121.300 0.082 0.000 2.481 71 W HA 0.297 4.957 4.660 0.001 0.000 0.285 71 W C -2.692 173.837 176.519 0.016 0.000 1.017 71 W CA -2.049 55.356 57.345 0.100 0.000 1.499 71 W CB 1.663 31.235 29.460 0.186 0.000 1.381 71 W HN 0.585 nan 8.180 nan 0.000 0.390 72 P HA -0.278 nan 4.420 nan 0.000 0.216 72 P C 1.810 179.032 177.300 -0.128 0.000 1.153 72 P CA 2.357 65.361 63.100 -0.160 0.000 0.858 72 P CB 0.210 31.578 31.700 -0.555 0.000 0.789 73 E N -0.542 119.586 120.200 -0.121 0.000 2.333 73 E HA -0.225 4.125 4.350 0.001 0.000 0.198 73 E C 0.711 177.182 176.600 -0.215 0.000 1.007 73 E CA 1.592 57.903 56.400 -0.148 0.000 0.845 73 E CB -1.123 28.493 29.700 -0.141 0.000 0.766 73 E HN 0.484 nan 8.360 nan 0.000 0.507 74 H N -0.638 118.494 119.070 0.103 0.000 2.755 74 H HA 0.331 4.888 4.556 0.001 0.000 0.273 74 H C 0.875 176.234 175.328 0.052 0.000 1.055 74 H CA 0.068 56.156 56.048 0.066 0.000 1.191 74 H CB 1.120 30.896 29.762 0.023 0.000 1.536 74 H HN 0.328 nan 8.280 nan 0.000 0.529 75 G N 1.513 110.391 108.800 0.129 0.000 2.321 75 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 75 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 75 G C -0.241 174.703 174.900 0.073 0.000 1.018 75 G CA 0.633 45.785 45.100 0.086 0.000 0.855 75 G HN 0.307 nan 8.290 nan 0.000 0.507 76 L N -0.236 121.051 121.223 0.107 0.000 2.362 76 L HA 0.936 5.276 4.340 0.001 0.000 0.271 76 L C -0.132 176.845 176.870 0.179 0.000 1.002 76 L CA -0.321 54.526 54.840 0.011 0.000 0.818 76 L CB 2.116 44.093 42.059 -0.137 0.000 1.298 76 L HN 0.919 nan 8.230 nan 0.000 0.420 77 A N 1.884 124.758 122.820 0.089 0.000 2.408 77 A HA 0.704 5.025 4.320 0.001 0.000 0.295 77 A C -0.742 176.931 177.584 0.149 0.000 1.040 77 A CA -0.145 51.996 52.037 0.173 0.000 0.707 77 A CB 1.278 20.336 19.000 0.097 0.000 1.235 77 A HN 0.747 nan 8.150 nan 0.000 0.418 78 T N 0.027 114.745 114.554 0.273 0.000 2.756 78 T HA 0.648 4.999 4.350 0.001 0.000 0.290 78 T C -0.322 174.497 174.700 0.197 0.000 0.985 78 T CA -0.574 61.665 62.100 0.232 0.000 0.955 78 T CB 0.836 69.906 68.868 0.337 0.000 0.930 78 T HN 0.628 nan 8.240 nan 0.000 0.451 79 V N 2.672 122.672 119.914 0.144 0.000 2.628 79 V HA 0.617 4.738 4.120 0.001 0.000 0.306 79 V C -0.754 175.429 176.094 0.148 0.000 1.045 79 V CA -0.870 61.503 62.300 0.121 0.000 0.905 79 V CB 1.930 33.808 31.823 0.092 0.000 0.997 79 V HN 0.928 nan 8.190 nan 0.000 0.436 80 D N 1.820 122.313 120.400 0.155 0.000 2.757 80 D HA 0.619 5.259 4.640 0.001 0.000 0.249 80 D C -1.098 175.258 176.300 0.093 0.000 1.168 80 D CA -0.142 53.979 54.000 0.202 0.000 0.870 80 D CB 2.293 43.280 40.800 0.311 0.000 1.411 80 D HN 0.298 nan 8.370 nan 0.000 0.525 81 V N 3.665 123.623 119.914 0.073 0.000 2.380 81 V HA 0.279 4.400 4.120 0.001 0.000 0.286 81 V C -1.279 174.795 176.094 -0.034 0.000 1.015 81 V CA -0.777 61.523 62.300 -0.000 0.000 0.834 81 V CB 0.992 32.826 31.823 0.017 0.000 1.009 81 V HN 0.570 nan 8.190 nan 0.000 0.428 82 Y N 5.182 125.252 120.300 -0.384 0.000 2.376 82 Y HA 0.630 5.180 4.550 0.001 0.000 0.326 82 Y C 0.296 176.029 175.900 -0.278 0.000 0.970 82 Y CA -0.604 57.220 58.100 -0.459 0.000 1.248 82 Y CB 1.571 39.444 38.460 -0.979 0.000 1.117 82 Y HN 0.708 nan 8.280 nan 0.000 0.476 83 T N 1.714 116.364 114.554 0.160 0.000 2.930 83 T HA 0.608 4.959 4.350 0.001 0.000 0.290 83 T C -0.948 173.799 174.700 0.077 0.000 1.052 83 T CA -0.692 61.422 62.100 0.023 0.000 1.017 83 T CB 1.396 70.277 68.868 0.022 0.000 1.137 83 T HN 0.585 nan 8.240 nan 0.000 0.511 84 C N 1.316 120.618 119.300 0.003 0.000 2.345 84 C HA 0.893 5.353 4.460 0.001 0.000 0.323 84 C C 1.675 176.684 174.990 0.032 0.000 1.276 84 C CA 0.604 59.642 59.018 0.032 0.000 1.543 84 C CB 0.009 27.738 27.740 -0.019 0.000 2.211 84 C HN 1.475 nan 8.230 nan 0.000 0.493 85 G N 3.229 112.061 108.800 0.052 0.000 3.586 85 G HA2 -0.169 3.792 3.960 0.001 0.000 0.212 85 G HA3 -0.169 3.792 3.960 0.001 0.000 0.212 85 G C -0.379 174.550 174.900 0.049 0.000 1.411 85 G CA 0.130 45.255 45.100 0.042 0.000 0.898 85 G HN 0.689 nan 8.290 nan 0.000 0.575 86 D N 2.816 123.244 120.400 0.048 0.000 2.485 86 D HA 0.447 5.088 4.640 0.001 0.000 0.221 86 D C -1.713 174.640 176.300 0.088 0.000 1.112 86 D CA -1.187 52.847 54.000 0.057 0.000 0.911 86 D CB 1.610 42.433 40.800 0.038 0.000 1.019 86 D HN 0.159 nan 8.370 nan 0.000 0.516 87 P HA -0.175 nan 4.420 nan 0.000 0.216 87 P C 1.737 179.228 177.300 0.319 0.000 1.150 87 P CA 1.032 64.255 63.100 0.205 0.000 0.837 87 P CB 0.244 32.090 31.700 0.244 0.000 0.786 88 S N -0.442 115.393 115.700 0.224 0.000 2.419 88 S HA -0.159 4.312 4.470 0.001 0.000 0.233 88 S C 1.789 176.503 174.600 0.190 0.000 1.016 88 S CA 1.057 59.382 58.200 0.209 0.000 0.974 88 S CB -0.869 62.381 63.200 0.083 0.000 0.786 88 S HN 0.172 nan 8.310 nan 0.000 0.492 89 K N 1.359 121.835 120.400 0.127 0.000 2.103 89 K HA 0.173 4.494 4.320 0.001 0.000 0.204 89 K C 2.617 179.279 176.600 0.103 0.000 1.052 89 K CA 0.979 57.318 56.287 0.087 0.000 0.945 89 K CB -0.503 32.023 32.500 0.045 0.000 0.722 89 K HN 0.479 nan 8.250 nan 0.000 0.443 90 A N 0.903 123.771 122.820 0.080 0.000 1.877 90 A HA -0.181 4.140 4.320 0.001 0.000 0.216 90 A C 1.942 179.524 177.584 -0.002 0.000 1.186 90 A CA 1.321 53.357 52.037 -0.003 0.000 0.620 90 A CB -0.832 18.107 19.000 -0.102 0.000 0.822 90 A HN 0.270 nan 8.150 nan 0.000 0.443 91 Y N -0.237 120.113 120.300 0.083 0.000 2.181 91 Y HA -0.189 4.362 4.550 0.001 0.000 0.288 91 Y C 2.732 178.713 175.900 0.134 0.000 1.146 91 Y CA 1.850 60.005 58.100 0.091 0.000 1.164 91 Y CB -0.241 38.262 38.460 0.071 0.000 0.982 91 Y HN 0.213 nan 8.280 nan 0.000 0.515 92 R N 0.370 121.057 120.500 0.311 0.000 2.081 92 R HA -0.055 4.286 4.340 0.001 0.000 0.235 92 R C 1.451 177.999 176.300 0.413 0.000 1.131 92 R CA 0.589 56.912 56.100 0.372 0.000 0.960 92 R CB -0.669 29.767 30.300 0.228 0.000 0.856 92 R HN 0.218 nan 8.270 nan 0.000 0.436 96 Y N 2.611 122.834 120.300 -0.128 0.000 2.089 96 Y HA -0.033 4.518 4.550 0.001 0.000 0.282 96 Y C 2.262 178.078 175.900 -0.139 0.000 1.139 96 Y CA 1.886 59.799 58.100 -0.312 0.000 1.123 96 Y CB -0.429 37.793 38.460 -0.398 0.000 0.980 96 Y HN -0.071 nan 8.280 nan 0.000 0.493 97 I N 0.006 120.582 120.570 0.010 0.000 2.151 97 I HA -0.387 3.783 4.170 0.001 0.000 0.243 97 I C 2.388 178.442 176.117 -0.104 0.000 1.080 97 I CA 1.897 63.175 61.300 -0.038 0.000 1.339 97 I CB -0.488 37.560 38.000 0.080 0.000 1.039 97 I HN 0.302 nan 8.210 nan 0.000 0.409 98 I N 0.509 121.045 120.570 -0.056 0.000 2.179 98 I HA -0.303 3.868 4.170 0.001 0.000 0.242 98 I C 2.791 178.851 176.117 -0.095 0.000 1.088 98 I CA 2.088 63.361 61.300 -0.045 0.000 1.357 98 I CB -0.688 37.311 38.000 -0.001 0.000 1.051 98 I HN 0.429 nan 8.210 nan 0.000 0.409 99 T N -1.682 112.781 114.554 -0.152 0.000 2.788 99 T HA -0.183 4.168 4.350 0.001 0.000 0.268 99 T C 1.833 176.402 174.700 -0.220 0.000 1.044 99 T CA 0.863 62.861 62.100 -0.171 0.000 1.139 99 T CB -0.243 68.506 68.868 -0.198 0.000 0.867 99 T HN 0.230 nan 8.240 nan 0.000 0.454 100 Q N 1.045 120.639 119.800 -0.343 0.000 2.079 100 Q HA 0.193 4.534 4.340 0.001 0.000 0.200 100 Q C 2.479 178.381 176.000 -0.164 0.000 0.974 100 Q CA 0.985 56.599 55.803 -0.315 0.000 0.840 100 Q CB -0.495 27.965 28.738 -0.463 0.000 0.898 100 Q HN 0.543 nan 8.270 nan 0.000 0.430 101 L N 0.491 121.640 121.223 -0.124 0.000 2.341 101 L HA -0.008 4.332 4.340 0.001 0.000 0.214 101 L C 0.390 177.236 176.870 -0.041 0.000 1.115 101 L CA 0.042 54.846 54.840 -0.060 0.000 0.820 101 L CB -0.402 41.639 42.059 -0.030 0.000 0.944 101 L HN 0.290 nan 8.230 nan 0.000 0.452 102 N N 0.538 119.207 118.700 -0.051 0.000 2.669 102 N HA -0.130 4.611 4.740 0.001 0.000 0.266 102 N C -2.205 173.304 175.510 -0.001 0.000 1.024 102 N CA -0.042 52.991 53.050 -0.030 0.000 0.766 102 N CB -0.393 38.074 38.487 -0.034 0.000 0.898 102 N HN 0.200 nan 8.380 nan 0.000 0.548 103 P HA 0.079 nan 4.420 nan 0.000 0.274 103 P C 0.010 177.339 177.300 0.048 0.000 1.237 103 P CA -0.190 62.938 63.100 0.046 0.000 0.793 103 P CB 0.927 32.668 31.700 0.068 0.000 0.977 104 K N 0.599 121.038 120.400 0.064 0.000 2.211 104 K HA 0.091 4.411 4.320 0.001 0.000 0.201 104 K C 1.003 177.632 176.600 0.047 0.000 1.052 104 K CA 0.758 57.074 56.287 0.048 0.000 0.973 104 K CB 0.259 32.786 32.500 0.046 0.000 0.766 104 K HN 0.386 nan 8.250 nan 0.000 0.466 105 R N 0.298 120.847 120.500 0.082 0.000 2.725 105 R HA 0.526 4.867 4.340 0.001 0.000 0.277 105 R C -1.144 175.233 176.300 0.129 0.000 0.987 105 R CA -0.532 55.599 56.100 0.052 0.000 0.901 105 R CB 1.999 32.276 30.300 -0.038 0.000 1.207 105 R HN -0.074 nan 8.270 nan 0.000 0.463 106 I N 0.464 121.082 120.570 0.079 0.000 2.769 106 I HA 0.293 4.463 4.170 0.001 0.000 0.298 106 I C -1.316 174.848 176.117 0.079 0.000 1.128 106 I CA -0.758 60.616 61.300 0.124 0.000 1.031 106 I CB 2.637 40.688 38.000 0.085 0.000 1.235 106 I HN 0.497 nan 8.210 nan 0.000 0.423 107 D N 4.832 125.306 120.400 0.123 0.000 2.620 107 D HA 0.383 5.024 4.640 0.001 0.000 0.252 107 D C -1.089 175.250 176.300 0.065 0.000 1.207 107 D CA -0.431 53.613 54.000 0.073 0.000 0.884 107 D CB 1.441 42.294 40.800 0.090 0.000 1.262 107 D HN 0.415 nan 8.370 nan 0.000 0.552 108 K N 2.825 123.241 120.400 0.028 0.000 2.395 108 K HA 0.585 4.905 4.320 0.001 0.000 0.247 108 K C -1.220 175.357 176.600 -0.040 0.000 0.973 108 K CA -0.607 55.684 56.287 0.006 0.000 0.828 108 K CB 1.494 34.004 32.500 0.018 0.000 1.272 108 K HN 0.476 nan 8.250 nan 0.000 0.439 109 Q N 1.353 121.098 119.800 -0.093 0.000 2.391 109 Q HA 0.388 4.728 4.340 0.001 0.000 0.279 109 Q C -1.590 174.227 176.000 -0.304 0.000 1.028 109 Q CA -1.078 54.604 55.803 -0.203 0.000 0.836 109 Q CB 2.721 31.311 28.738 -0.246 0.000 1.414 109 Q HN 0.316 nan 8.270 nan 0.000 0.397 110 V N 1.672 121.369 119.914 -0.362 0.000 2.604 110 V HA 0.511 4.632 4.120 0.001 0.000 0.305 110 V C -0.836 174.989 176.094 -0.448 0.000 1.043 110 V CA -0.760 61.348 62.300 -0.320 0.000 0.888 110 V CB 1.867 33.617 31.823 -0.121 0.000 0.995 110 V HN 0.685 nan 8.190 nan 0.000 0.429 111 H N 2.156 121.152 119.070 -0.123 0.000 2.679 111 H HA 0.473 5.030 4.556 0.002 0.000 0.360 111 H C -0.830 174.448 175.328 -0.083 0.000 1.105 111 H CA -0.660 55.319 56.048 -0.115 0.000 1.196 111 H CB 2.370 32.019 29.762 -0.189 0.000 1.636 111 H HN 0.662 nan 8.280 nan 0.000 0.531 112 E N 2.905 123.156 120.200 0.085 0.000 2.130 112 E HA 0.235 4.586 4.350 0.001 0.000 0.284 112 E C -0.085 176.536 176.600 0.036 0.000 1.018 112 E CA -0.845 55.587 56.400 0.054 0.000 0.817 112 E CB 1.340 31.073 29.700 0.056 0.000 1.078 112 E HN 0.157 nan 8.360 nan 0.000 0.396 113 R N 1.629 122.139 120.500 0.016 0.000 2.229 113 R HA 0.382 4.723 4.340 0.001 0.000 0.328 113 R C 0.224 176.573 176.300 0.083 0.000 1.009 113 R CA -0.569 55.542 56.100 0.017 0.000 0.864 113 R CB 1.001 31.265 30.300 -0.060 0.000 1.085 113 R HN 0.836 nan 8.270 nan 0.000 0.453 114 G N 3.914 112.751 108.800 0.062 0.000 3.129 114 G HA2 -0.207 3.754 3.960 0.001 0.000 0.385 114 G HA3 -0.207 3.754 3.960 0.001 0.000 0.385 114 G C -0.339 174.593 174.900 0.054 0.000 1.046 114 G CA -0.728 44.411 45.100 0.065 0.000 0.933 114 G HN 0.561 nan 8.290 nan 0.000 0.424 115 I N 2.393 122.987 120.570 0.040 0.000 2.321 115 I HA 0.539 4.710 4.170 0.001 0.000 0.291 115 I C 0.857 176.993 176.117 0.031 0.000 0.998 115 I CA -1.078 60.243 61.300 0.035 0.000 1.227 115 I CB 1.536 39.554 38.000 0.030 0.000 1.368 115 I HN 0.537 nan 8.210 nan 0.000 0.466 116 V N 2.755 122.687 119.914 0.030 0.000 2.823 116 V HA 0.561 4.682 4.120 0.001 0.000 0.312 116 V C -0.142 175.965 176.094 0.022 0.000 1.072 116 V CA -0.920 61.395 62.300 0.026 0.000 0.937 116 V CB 1.949 33.788 31.823 0.027 0.000 1.013 116 V HN 0.506 nan 8.190 nan 0.000 0.430 117 E N 1.948 122.159 120.200 0.019 0.000 2.404 117 E HA 0.201 4.552 4.350 0.001 0.000 0.261 117 E C 0.431 177.040 176.600 0.016 0.000 1.074 117 E CA 0.191 56.601 56.400 0.016 0.000 0.917 117 E CB 1.435 31.143 29.700 0.014 0.000 0.965 117 E HN 0.870 nan 8.360 nan 0.000 0.433 118 E N 0.674 120.882 120.200 0.015 0.000 2.389 118 E HA 0.016 4.366 4.350 0.001 0.000 0.199 118 E C -0.357 176.250 176.600 0.011 0.000 0.978 118 E CA 0.256 56.664 56.400 0.014 0.000 0.912 118 E CB 0.490 30.199 29.700 0.014 0.000 0.907 118 E HN 0.307 nan 8.360 nan 0.000 0.494 119 E N 0.635 120.841 120.200 0.011 0.000 2.207 119 E HA 0.270 4.620 4.350 0.001 0.000 0.270 119 E C -0.799 175.806 176.600 0.009 0.000 0.927 119 E CA -0.500 55.905 56.400 0.009 0.000 0.799 119 E CB 1.855 31.560 29.700 0.008 0.000 1.172 119 E HN -0.001 nan 8.360 nan 0.000 0.404 120 S N 1.401 117.106 115.700 0.008 0.000 2.689 120 S HA 0.542 5.013 4.470 0.001 0.000 0.306 120 S C -0.415 174.189 174.600 0.007 0.000 1.104 120 S CA -1.042 57.162 58.200 0.008 0.000 0.973 120 S CB 1.165 64.370 63.200 0.007 0.000 1.121 120 S HN 0.341 nan 8.310 nan 0.000 0.523 121 N N 1.895 120.599 118.700 0.006 0.000 2.414 121 N HA 0.203 4.943 4.740 0.001 0.000 0.256 121 N C 0.250 175.763 175.510 0.005 0.000 1.029 121 N CA -0.416 52.638 53.050 0.006 0.000 0.948 121 N CB 0.588 39.078 38.487 0.005 0.000 1.102 121 N HN 0.638 nan 8.380 nan 0.000 0.496 122 Q N 0.000 119.803 119.800 0.005 0.000 2.315 122 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 122 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 122 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481