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 2hx8_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCSPHQGAGM KGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 E N -0.339 119.862 120.200 0.001 0.000 2.275 2 E HA 0.504 4.854 4.350 0.002 0.000 0.270 2 E C -1.057 175.554 176.600 0.019 0.000 0.882 2 E CA -0.331 56.062 56.400 -0.012 0.000 0.758 2 E CB 1.666 31.366 29.700 -0.001 0.000 1.195 2 E HN 0.676 nan 8.360 nan 0.000 0.419 3 c N 1.542 120.112 118.600 -0.051 0.000 3.101 3 c HA 0.337 4.908 4.570 0.002 0.000 0.253 3 c C 0.327 174.116 174.090 -0.502 0.000 1.754 3 c CA -0.387 55.913 56.329 -0.047 0.000 1.756 3 c CB -0.822 41.656 42.510 -0.052 0.000 3.227 3 c HN 0.628 nan 8.230 nan 0.000 0.483 4 S N -0.676 114.699 115.700 -0.541 0.000 2.607 4 S HA 0.850 5.320 4.470 0.002 0.000 0.273 4 S C -1.452 172.827 174.600 -0.535 0.000 1.148 4 S CA -0.587 57.112 58.200 -0.836 0.000 0.833 4 S CB 2.011 64.905 63.200 -0.510 0.000 1.130 4 S HN 0.208 nan 8.310 nan 0.000 0.470 5 V N 0.820 120.410 119.914 -0.539 0.000 2.932 5 V HA 0.562 4.683 4.120 0.002 0.000 0.307 5 V C -2.016 173.899 176.094 -0.299 0.000 1.147 5 V CA -0.629 61.507 62.300 -0.274 0.000 0.951 5 V CB 2.225 33.978 31.823 -0.116 0.000 1.031 5 V HN 1.058 nan 8.190 nan 0.000 0.426 6 D N 4.786 125.065 120.400 -0.202 0.000 2.177 6 D HA 0.593 5.234 4.640 0.002 0.000 0.247 6 D C -0.505 175.699 176.300 -0.159 0.000 1.063 6 D CA 0.324 54.219 54.000 -0.175 0.000 0.867 6 D CB 2.201 42.935 40.800 -0.110 0.000 1.168 6 D HN 0.618 nan 8.370 nan 0.000 0.445 7 I N 0.717 121.189 120.570 -0.163 0.000 2.769 7 I HA 0.258 4.429 4.170 0.002 0.000 0.298 7 I C -1.355 174.771 176.117 0.016 0.000 1.128 7 I CA -0.572 60.659 61.300 -0.115 0.000 1.031 7 I CB 1.739 39.569 38.000 -0.284 0.000 1.235 7 I HN 0.138 nan 8.210 nan 0.000 0.423 8 Q N 4.327 124.191 119.800 0.107 0.000 2.365 8 Q HA 0.652 4.993 4.340 0.002 0.000 0.269 8 Q C -0.704 175.437 176.000 0.236 0.000 1.061 8 Q CA -0.947 54.946 55.803 0.151 0.000 0.816 8 Q CB 2.357 31.154 28.738 0.099 0.000 1.325 8 Q HN 0.799 nan 8.270 nan 0.000 0.446 9 G N 1.605 110.461 108.800 0.092 0.000 2.470 9 G HA2 0.464 4.425 3.960 0.002 0.000 0.320 9 G HA3 0.464 4.425 3.960 0.002 0.000 0.320 9 G C -0.805 173.895 174.900 -0.332 0.000 1.245 9 G CA -0.459 44.453 45.100 -0.314 0.000 0.935 9 G HN 0.636 nan 8.290 nan 0.000 0.476 10 N N 0.428 118.985 118.700 -0.240 0.000 2.671 10 N HA 0.300 5.041 4.740 0.002 0.000 0.303 10 N C 0.185 175.738 175.510 0.070 0.000 1.277 10 N CA -0.928 52.090 53.050 -0.054 0.000 0.933 10 N CB 0.892 39.389 38.487 0.017 0.000 1.190 10 N HN 0.153 nan 8.380 nan 0.000 0.600 11 D N -1.033 119.459 120.400 0.153 0.000 2.310 11 D HA -0.068 4.572 4.640 0.002 0.000 0.212 11 D C 0.520 176.848 176.300 0.048 0.000 0.965 11 D CA 1.148 55.236 54.000 0.147 0.000 0.879 11 D CB -0.078 40.796 40.800 0.123 0.000 0.921 11 D HN 0.517 nan 8.370 nan 0.000 0.510 12 Q N -0.351 119.459 119.800 0.016 0.000 2.322 12 Q HA 0.257 4.598 4.340 0.002 0.000 0.203 12 Q C 0.564 176.522 176.000 -0.070 0.000 0.923 12 Q CA -0.189 55.600 55.803 -0.022 0.000 0.949 12 Q CB -0.007 28.724 28.738 -0.011 0.000 1.039 12 Q HN 0.131 nan 8.270 nan 0.000 0.496 13 M N 0.272 119.814 119.600 -0.096 0.000 2.427 13 M HA -0.314 4.167 4.480 0.002 0.000 0.204 13 M C -1.494 174.670 176.300 -0.227 0.000 0.413 13 M CA 0.639 55.822 55.300 -0.195 0.000 0.507 13 M CB -0.731 31.718 32.600 -0.250 0.000 1.823 13 M HN 0.247 nan 8.290 nan 0.000 0.859 14 Q N 0.142 119.800 119.800 -0.236 0.000 2.356 14 Q HA 0.610 4.951 4.340 0.002 0.000 0.270 14 Q C -0.958 174.933 176.000 -0.183 0.000 1.058 14 Q CA -0.749 54.960 55.803 -0.157 0.000 0.802 14 Q CB 1.633 30.345 28.738 -0.044 0.000 1.303 14 Q HN 0.279 nan 8.270 nan 0.000 0.444 15 F N 1.848 121.774 119.950 -0.040 0.000 2.380 15 F HA 0.127 4.657 4.527 0.005 0.000 0.325 15 F C 1.464 177.296 175.800 0.053 0.000 1.136 15 F CA -0.659 57.358 58.000 0.028 0.000 1.171 15 F CB 0.610 39.723 39.000 0.188 0.000 1.230 15 F HN 0.590 nan 8.300 nan 0.000 0.554 16 N N -0.493 118.380 118.700 0.287 0.000 2.276 16 N HA 0.034 4.775 4.740 0.002 0.000 0.212 16 N C -0.260 175.334 175.510 0.140 0.000 1.127 16 N CA 0.158 53.304 53.050 0.160 0.000 0.834 16 N CB 0.426 38.975 38.487 0.103 0.000 1.014 16 N HN 0.529 nan 8.380 nan 0.000 0.491 17 T N 0.043 114.714 114.554 0.195 0.000 2.853 17 T HA 0.325 4.676 4.350 0.002 0.000 0.311 17 T C -0.955 173.943 174.700 0.331 0.000 1.307 17 T CA -0.657 61.556 62.100 0.190 0.000 1.019 17 T CB 0.952 69.884 68.868 0.108 0.000 1.264 17 T HN 0.250 nan 8.240 nan 0.000 0.497 18 N N 1.239 120.110 118.700 0.285 0.000 2.197 18 N HA 0.480 5.221 4.740 0.002 0.000 0.228 18 N C -0.559 175.128 175.510 0.296 0.000 1.212 18 N CA -0.137 53.082 53.050 0.281 0.000 0.883 18 N CB 1.042 39.615 38.487 0.144 0.000 1.107 18 N HN 0.708 nan 8.380 nan 0.000 0.519 19 A N 0.483 123.512 122.820 0.348 0.000 2.485 19 A HA 0.600 4.921 4.320 0.002 0.000 0.285 19 A C -1.402 176.322 177.584 0.233 0.000 1.045 19 A CA -0.631 51.586 52.037 0.299 0.000 0.792 19 A CB 0.620 19.716 19.000 0.161 0.000 1.307 19 A HN 0.185 nan 8.150 nan 0.000 0.406 20 I N 2.386 123.105 120.570 0.249 0.000 2.412 20 I HA 0.538 4.709 4.170 0.002 0.000 0.296 20 I C 0.458 176.610 176.117 0.059 0.000 0.987 20 I CA -0.458 60.899 61.300 0.096 0.000 1.180 20 I CB 2.477 40.488 38.000 0.018 0.000 1.340 20 I HN 0.733 nan 8.210 nan 0.000 0.455 21 T N 2.946 117.505 114.554 0.010 0.000 2.823 21 T HA 0.677 5.028 4.350 0.002 0.000 0.279 21 T C -0.602 174.002 174.700 -0.159 0.000 0.998 21 T CA -0.734 61.343 62.100 -0.038 0.000 0.994 21 T CB 1.718 70.590 68.868 0.006 0.000 0.960 21 T HN 0.191 nan 8.240 nan 0.000 0.448 22 V N 3.280 123.044 119.914 -0.251 0.000 2.378 22 V HA 0.324 4.445 4.120 0.002 0.000 0.288 22 V C 0.067 176.077 176.094 -0.139 0.000 1.016 22 V CA -0.914 61.145 62.300 -0.402 0.000 0.840 22 V CB 1.373 32.828 31.823 -0.613 0.000 0.994 22 V HN 1.028 nan 8.190 nan 0.000 0.431 23 D N 4.889 125.261 120.400 -0.047 0.000 2.401 23 D HA 0.014 4.655 4.640 0.002 0.000 0.254 23 D C 1.313 177.605 176.300 -0.014 0.000 1.192 23 D CA -0.100 53.896 54.000 -0.007 0.000 0.885 23 D CB 1.177 41.991 40.800 0.024 0.000 1.147 23 D HN 0.731 nan 8.370 nan 0.000 0.478 24 K N 1.686 122.080 120.400 -0.010 0.000 2.515 24 K HA -0.037 4.284 4.320 0.002 0.000 0.196 24 K C 1.143 177.743 176.600 0.001 0.000 1.038 24 K CA 0.389 56.673 56.287 -0.006 0.000 0.967 24 K CB 0.121 32.623 32.500 0.004 0.000 0.780 24 K HN 0.064 nan 8.250 nan 0.000 0.483 25 S N 0.861 116.563 115.700 0.002 0.000 2.489 25 S HA 0.028 4.499 4.470 0.002 0.000 0.228 25 S C 0.636 175.236 174.600 0.001 0.000 0.995 25 S CA -0.022 58.179 58.200 0.002 0.000 0.934 25 S CB -0.210 62.991 63.200 0.002 0.000 0.771 25 S HN 0.379 nan 8.310 nan 0.000 0.522 26 c N 3.002 121.605 118.600 0.004 0.000 2.642 26 c HA 0.107 4.678 4.570 0.002 0.000 0.420 26 c C 2.018 176.103 174.090 -0.010 0.000 1.349 26 c CA -0.306 56.025 56.329 0.003 0.000 1.821 26 c CB 0.088 42.621 42.510 0.038 0.000 2.637 26 c HN 0.538 nan 8.230 nan 0.000 0.605 27 K N 1.812 122.199 120.400 -0.021 0.000 2.062 27 K HA -0.072 4.249 4.320 0.002 0.000 0.205 27 K C 0.852 177.428 176.600 -0.040 0.000 1.051 27 K CA 1.361 57.634 56.287 -0.023 0.000 0.941 27 K CB 0.120 32.605 32.500 -0.026 0.000 0.719 27 K HN 0.891 nan 8.250 nan 0.000 0.440 28 Q N -0.907 118.849 119.800 -0.073 0.000 2.456 28 Q HA 0.272 4.613 4.340 0.002 0.000 0.284 28 Q C -1.507 174.382 176.000 -0.185 0.000 1.061 28 Q CA -0.880 54.836 55.803 -0.145 0.000 0.799 28 Q CB 1.265 29.922 28.738 -0.134 0.000 1.445 28 Q HN 0.049 nan 8.270 nan 0.000 0.411 29 F N 0.468 120.049 119.950 -0.615 0.000 2.540 29 F HA 0.612 5.139 4.527 0.001 0.000 0.317 29 F C -1.179 174.233 175.800 -0.647 0.000 1.104 29 F CA -0.240 57.374 58.000 -0.644 0.000 0.913 29 F CB 2.546 41.070 39.000 -0.792 0.000 1.170 29 F HN 0.550 nan 8.300 nan 0.000 0.450 30 T N 5.018 118.943 114.554 -1.048 0.000 2.824 30 T HA 0.582 4.933 4.350 0.002 0.000 0.282 30 T C -1.204 173.002 174.700 -0.824 0.000 0.993 30 T CA -0.581 61.095 62.100 -0.706 0.000 0.967 30 T CB 1.649 70.225 68.868 -0.487 0.000 0.960 30 T HN 0.338 nan 8.240 nan 0.000 0.441 31 V N 4.473 124.029 119.914 -0.596 0.000 2.384 31 V HA 0.416 4.537 4.120 0.002 0.000 0.287 31 V C -0.331 175.487 176.094 -0.460 0.000 1.020 31 V CA -1.043 60.855 62.300 -0.670 0.000 0.850 31 V CB 1.422 32.538 31.823 -1.178 0.000 0.987 31 V HN 0.782 nan 8.190 nan 0.000 0.436 32 N N 4.732 123.206 118.700 -0.376 0.000 2.546 32 N HA 0.377 5.118 4.740 0.002 0.000 0.238 32 N C -0.804 174.601 175.510 -0.175 0.000 0.984 32 N CA -0.391 52.522 53.050 -0.228 0.000 0.935 32 N CB 2.121 40.496 38.487 -0.186 0.000 1.122 32 N HN 0.530 nan 8.380 nan 0.000 0.510 33 L N 2.215 123.374 121.223 -0.106 0.000 2.289 33 L HA 0.491 4.832 4.340 0.002 0.000 0.285 33 L C 0.253 177.165 176.870 0.071 0.000 1.049 33 L CA -0.017 54.823 54.840 0.001 0.000 0.804 33 L CB 0.933 43.052 42.059 0.100 0.000 1.195 33 L HN 0.547 nan 8.230 nan 0.000 0.428 34 S N 2.638 118.404 115.700 0.110 0.000 2.732 34 S HA 0.577 5.048 4.470 0.002 0.000 0.293 34 S C -0.959 173.784 174.600 0.237 0.000 1.159 34 S CA -0.658 57.631 58.200 0.149 0.000 0.847 34 S CB 1.473 64.729 63.200 0.093 0.000 1.169 34 S HN 0.781 nan 8.310 nan 0.000 0.501 35 H N 1.125 120.273 119.070 0.129 0.000 2.651 35 H HA 0.504 5.060 4.556 0.000 0.000 0.252 35 H C -3.218 172.176 175.328 0.109 0.000 1.365 35 H CA -1.855 54.291 56.048 0.162 0.000 1.539 35 H CB 0.612 30.481 29.762 0.179 0.000 1.621 35 H HN 0.372 nan 8.280 nan 0.000 0.526 36 P HA 0.328 nan 4.420 nan 0.000 0.269 36 P C 0.497 177.978 177.300 0.302 0.000 1.217 36 P CA 1.314 64.545 63.100 0.217 0.000 0.783 36 P CB 0.821 32.602 31.700 0.134 0.000 0.898 37 G N 1.304 110.205 108.800 0.169 0.000 2.409 37 G HA2 -0.146 3.815 3.960 0.002 0.000 0.421 37 G HA3 -0.146 3.815 3.960 0.002 0.000 0.421 37 G C -0.115 174.819 174.900 0.057 0.000 1.259 37 G CA -0.355 44.829 45.100 0.139 0.000 1.011 37 G HN 0.450 nan 8.290 nan 0.000 0.497 38 N N -0.661 118.059 118.700 0.033 0.000 2.145 38 N HA 0.177 4.918 4.740 0.002 0.000 0.219 38 N C 0.516 176.000 175.510 -0.042 0.000 1.266 38 N CA 0.040 53.084 53.050 -0.011 0.000 0.902 38 N CB 0.838 39.329 38.487 0.007 0.000 1.078 38 N HN 0.451 nan 8.380 nan 0.000 0.513 39 L N 3.361 124.559 121.223 -0.043 0.000 2.326 39 L HA 0.370 4.711 4.340 0.002 0.000 0.278 39 L C -1.946 174.848 176.870 -0.127 0.000 1.092 39 L CA -1.447 53.367 54.840 -0.044 0.000 0.810 39 L CB 1.021 43.092 42.059 0.020 0.000 1.153 39 L HN -0.153 nan 8.230 nan 0.000 0.439 40 P HA 0.072 nan 4.420 nan 0.000 0.277 40 P C -0.027 177.242 177.300 -0.052 0.000 1.271 40 P CA -0.639 62.412 63.100 -0.081 0.000 0.795 40 P CB 1.069 32.747 31.700 -0.038 0.000 1.101 41 K N 1.036 121.417 120.400 -0.032 0.000 2.103 41 K HA -0.186 4.135 4.320 0.002 0.000 0.207 41 K C 1.435 178.067 176.600 0.054 0.000 1.048 41 K CA 1.898 58.197 56.287 0.019 0.000 0.930 41 K CB -0.359 32.157 32.500 0.028 0.000 0.716 41 K HN 0.442 nan 8.250 nan 0.000 0.444 42 N N -0.118 118.605 118.700 0.038 0.000 2.461 42 N HA -0.064 4.677 4.740 0.002 0.000 0.188 42 N C 1.082 176.633 175.510 0.068 0.000 1.134 42 N CA 0.600 53.683 53.050 0.055 0.000 0.878 42 N CB 0.421 38.926 38.487 0.030 0.000 0.972 42 N HN 0.045 nan 8.380 nan 0.000 0.456 43 V N -0.718 119.230 119.914 0.056 0.000 3.013 43 V HA 0.299 4.420 4.120 0.002 0.000 0.238 43 V C 0.619 176.757 176.094 0.073 0.000 1.161 43 V CA 0.607 62.942 62.300 0.057 0.000 1.170 43 V CB -0.050 31.791 31.823 0.030 0.000 0.917 43 V HN 0.303 nan 8.190 nan 0.000 0.478 44 M N 1.200 120.833 119.600 0.055 0.000 3.568 44 M HA 0.571 5.052 4.480 0.002 0.000 0.386 44 M C -0.011 176.254 176.300 -0.059 0.000 1.765 44 M CA -0.238 55.072 55.300 0.018 0.000 0.568 44 M CB 0.478 33.077 32.600 -0.001 0.000 1.428 44 M HN 0.160 nan 8.290 nan 0.000 0.493 45 G N 0.827 109.651 108.800 0.040 0.000 2.415 45 G HA2 0.506 4.467 3.960 0.002 0.000 0.269 45 G HA3 0.506 4.467 3.960 0.002 0.000 0.269 45 G C -0.940 173.953 174.900 -0.012 0.000 1.209 45 G CA -0.179 44.949 45.100 0.047 0.000 0.835 45 G HN 0.618 nan 8.290 nan 0.000 0.534 46 H N 0.545 119.791 119.070 0.293 0.000 2.690 46 H HA 0.401 4.958 4.556 0.001 0.000 0.368 46 H C -0.098 175.388 175.328 0.262 0.000 1.150 46 H CA -0.785 55.397 56.048 0.223 0.000 1.174 46 H CB 2.375 32.206 29.762 0.115 0.000 1.684 46 H HN 0.698 nan 8.280 nan 0.000 0.538 47 N N 0.273 119.222 118.700 0.416 0.000 2.701 47 N HA 0.282 5.023 4.740 0.002 0.000 0.290 47 N C -1.551 174.280 175.510 0.536 0.000 1.338 47 N CA -0.969 52.327 53.050 0.408 0.000 0.799 47 N CB 1.733 40.408 38.487 0.313 0.000 1.491 47 N HN 0.631 nan 8.380 nan 0.000 0.540 48 W N 0.422 121.876 121.300 0.256 0.000 2.715 48 W HA 0.695 5.356 4.660 0.001 0.000 0.331 48 W C -1.975 174.576 176.519 0.054 0.000 1.031 48 W CA -0.501 56.955 57.345 0.185 0.000 1.237 48 W CB 1.278 30.785 29.460 0.078 0.000 1.378 48 W HN 0.376 nan 8.180 nan 0.000 0.454 49 V N 7.146 126.654 119.914 -0.676 0.000 2.789 49 V HA 0.552 4.672 4.120 0.002 0.000 0.311 49 V C -1.210 174.069 176.094 -1.357 0.000 1.073 49 V CA -1.042 60.785 62.300 -0.789 0.000 0.921 49 V CB 1.557 32.926 31.823 -0.757 0.000 1.009 49 V HN 0.423 nan 8.190 nan 0.000 0.426 50 L N 4.149 124.852 121.223 -0.866 0.000 2.362 50 L HA 0.948 5.289 4.340 0.002 0.000 0.275 50 L C -0.098 176.613 176.870 -0.266 0.000 0.998 50 L CA 0.386 54.828 54.840 -0.663 0.000 0.820 50 L CB 1.960 43.670 42.059 -0.581 0.000 1.270 50 L HN 0.963 nan 8.230 nan 0.000 0.415 51 S N 1.058 116.741 115.700 -0.027 0.000 2.671 51 S HA 0.702 5.173 4.470 0.002 0.000 0.277 51 S C -0.344 174.403 174.600 0.246 0.000 1.165 51 S CA -0.164 58.123 58.200 0.145 0.000 0.822 51 S CB 1.019 64.358 63.200 0.233 0.000 1.150 51 S HN 0.941 nan 8.310 nan 0.000 0.479 52 T N -0.855 113.804 114.554 0.175 0.000 2.855 52 T HA 0.483 4.834 4.350 0.002 0.000 0.314 52 T C 1.671 176.361 174.700 -0.016 0.000 1.077 52 T CA -0.107 61.980 62.100 -0.021 0.000 1.095 52 T CB 0.209 69.011 68.868 -0.110 0.000 0.987 52 T HN 1.387 nan 8.240 nan 0.000 0.546 53 A N 2.183 124.944 122.820 -0.097 0.000 1.908 53 A HA 0.121 4.442 4.320 0.002 0.000 0.218 53 A C 2.697 180.236 177.584 -0.075 0.000 1.181 53 A CA 1.907 53.903 52.037 -0.068 0.000 0.627 53 A CB -1.527 17.419 19.000 -0.090 0.000 0.818 53 A HN 1.318 nan 8.150 nan 0.000 0.445 54 A N -0.518 122.252 122.820 -0.082 0.000 1.972 54 A HA -0.149 4.171 4.320 0.002 0.000 0.219 54 A C 1.680 179.227 177.584 -0.061 0.000 1.169 54 A CA 1.828 53.823 52.037 -0.071 0.000 0.635 54 A CB -0.411 18.549 19.000 -0.067 0.000 0.810 54 A HN 0.435 nan 8.150 nan 0.000 0.446 55 D N -1.214 119.162 120.400 -0.040 0.000 2.347 55 D HA -0.008 4.633 4.640 0.002 0.000 0.213 55 D C 1.728 177.998 176.300 -0.049 0.000 0.985 55 D CA 0.554 54.541 54.000 -0.022 0.000 0.879 55 D CB -0.164 40.649 40.800 0.022 0.000 0.919 55 D HN 0.546 nan 8.370 nan 0.000 0.526 56 M N 0.498 120.038 119.600 -0.099 0.000 2.073 56 M HA -0.337 4.144 4.480 0.002 0.000 0.258 56 M C 2.134 178.205 176.300 -0.381 0.000 1.070 56 M CA 1.763 56.866 55.300 -0.328 0.000 1.103 56 M CB 0.078 32.434 32.600 -0.407 0.000 1.321 56 M HN -0.161 nan 8.290 nan 0.000 0.405 57 Q N 0.056 119.708 119.800 -0.247 0.000 2.096 57 Q HA -0.104 4.237 4.340 0.002 0.000 0.204 57 Q C 1.834 177.745 176.000 -0.148 0.000 0.982 57 Q CA 2.516 58.199 55.803 -0.200 0.000 0.850 57 Q CB -0.990 27.665 28.738 -0.138 0.000 0.901 57 Q HN 0.649 nan 8.270 nan 0.000 0.422 58 G N -0.688 108.049 108.800 -0.104 0.000 2.403 58 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 58 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 58 G C 1.454 176.328 174.900 -0.044 0.000 1.154 58 G CA 0.788 45.851 45.100 -0.062 0.000 0.784 58 G HN 0.293 nan 8.290 nan 0.000 0.538 59 V N 0.616 120.508 119.914 -0.037 0.000 2.332 59 V HA -0.182 3.939 4.120 0.002 0.000 0.248 59 V C 3.017 179.120 176.094 0.015 0.000 1.055 59 V CA 1.546 63.863 62.300 0.028 0.000 1.038 59 V CB -0.384 31.527 31.823 0.148 0.000 0.651 59 V HN 0.244 nan 8.190 nan 0.000 0.450 60 V N -0.187 119.668 119.914 -0.098 0.000 2.295 60 V HA -0.259 3.862 4.120 0.002 0.000 0.246 60 V C 2.558 178.616 176.094 -0.060 0.000 1.049 60 V CA 2.656 64.893 62.300 -0.104 0.000 1.024 60 V CB -0.958 30.705 31.823 -0.266 0.000 0.648 60 V HN 0.623 nan 8.190 nan 0.000 0.447 61 T N -0.351 114.162 114.554 -0.069 0.000 2.737 61 T HA -0.177 4.174 4.350 0.002 0.000 0.265 61 T C 1.652 176.344 174.700 -0.013 0.000 1.038 61 T CA 1.689 63.762 62.100 -0.044 0.000 1.144 61 T CB -0.389 68.449 68.868 -0.049 0.000 0.866 61 T HN 0.454 nan 8.240 nan 0.000 0.434 62 D N 0.900 121.296 120.400 -0.007 0.000 2.144 62 D HA -0.011 4.630 4.640 0.002 0.000 0.199 62 D C 2.352 178.670 176.300 0.030 0.000 0.984 62 D CA 1.192 55.197 54.000 0.009 0.000 0.834 62 D CB -0.817 39.987 40.800 0.006 0.000 0.955 62 D HN 0.469 nan 8.370 nan 0.000 0.465 63 G N 0.600 109.425 108.800 0.042 0.000 2.414 63 G HA2 -0.235 3.726 3.960 0.002 0.000 0.215 63 G HA3 -0.235 3.726 3.960 0.002 0.000 0.215 63 G C 1.669 176.656 174.900 0.145 0.000 1.188 63 G CA 0.573 45.722 45.100 0.080 0.000 0.783 63 G HN 0.173 nan 8.290 nan 0.000 0.537 64 M N 0.914 120.580 119.600 0.109 0.000 2.082 64 M HA -0.109 4.372 4.480 0.002 0.000 0.258 64 M C 3.026 179.440 176.300 0.191 0.000 1.069 64 M CA 1.570 56.959 55.300 0.148 0.000 1.102 64 M CB -0.337 32.253 32.600 -0.017 0.000 1.336 64 M HN 0.326 nan 8.290 nan 0.000 0.404 65 A N -0.542 122.331 122.820 0.090 0.000 2.019 65 A HA -0.121 4.200 4.320 0.002 0.000 0.219 65 A C 2.212 179.830 177.584 0.056 0.000 1.164 65 A CA 1.935 54.010 52.037 0.062 0.000 0.644 65 A CB -0.638 18.380 19.000 0.030 0.000 0.805 65 A HN 0.480 nan 8.150 nan 0.000 0.449 66 S N -1.195 114.541 115.700 0.059 0.000 2.453 66 S HA 0.360 4.831 4.470 0.002 0.000 0.231 66 S C 1.155 175.731 174.600 -0.040 0.000 1.005 66 S CA 0.795 59.003 58.200 0.012 0.000 0.949 66 S CB -0.486 62.719 63.200 0.007 0.000 0.774 66 S HN 1.743 nan 8.310 nan 0.000 0.510 67 G N 0.750 109.528 108.800 -0.038 0.000 2.707 67 G HA2 -0.134 3.827 3.960 0.002 0.000 0.686 67 G HA3 -0.134 3.827 3.960 0.002 0.000 0.686 67 G C 0.076 174.550 174.900 -0.711 0.000 1.315 67 G CA -0.270 44.693 45.100 -0.227 0.000 0.832 67 G HN 0.281 nan 8.290 nan 0.000 0.573 68 L N 0.628 121.309 121.223 -0.903 0.000 2.042 68 L HA -0.029 4.312 4.340 0.002 0.000 0.210 68 L C 2.764 179.377 176.870 -0.428 0.000 1.076 68 L CA 3.188 57.481 54.840 -0.910 0.000 0.749 68 L CB -0.619 41.191 42.059 -0.414 0.000 0.893 68 L HN 0.866 nan 8.230 nan 0.000 0.432 69 D N -1.228 119.014 120.400 -0.263 0.000 2.265 69 D HA -0.227 4.414 4.640 0.002 0.000 0.208 69 D C 1.022 177.249 176.300 -0.122 0.000 0.977 69 D CA 1.077 54.991 54.000 -0.144 0.000 0.871 69 D CB -0.254 40.489 40.800 -0.095 0.000 0.925 69 D HN 0.343 nan 8.370 nan 0.000 0.485 70 K N 0.365 120.668 120.400 -0.161 0.000 2.440 70 K HA 0.068 4.389 4.320 0.002 0.000 0.206 70 K C -0.324 176.218 176.600 -0.096 0.000 1.025 70 K CA -0.288 55.939 56.287 -0.100 0.000 1.135 70 K CB 0.461 32.915 32.500 -0.077 0.000 0.856 70 K HN -0.090 nan 8.250 nan 0.000 0.502 71 D N 0.288 120.606 120.400 -0.137 0.000 2.911 71 D HA -0.217 4.424 4.640 0.002 0.000 0.227 71 D C -0.751 175.580 176.300 0.051 0.000 1.164 71 D CA 0.674 54.646 54.000 -0.047 0.000 0.782 71 D CB -1.752 39.074 40.800 0.043 0.000 1.094 71 D HN 0.307 nan 8.370 nan 0.000 0.425 72 Y N -2.898 117.396 120.300 -0.010 0.000 3.491 72 Y HA -0.277 4.273 4.550 0.002 0.000 0.215 72 Y C 0.386 176.273 175.900 -0.022 0.000 1.219 72 Y CA 0.585 58.674 58.100 -0.018 0.000 1.485 72 Y CB -1.641 36.804 38.460 -0.025 0.000 1.450 72 Y HN 0.321 nan 8.280 nan 0.000 0.603 73 L N -0.023 121.229 121.223 0.050 0.000 2.408 73 L HA 0.385 4.726 4.340 0.002 0.000 0.268 73 L C 0.241 177.097 176.870 -0.023 0.000 0.986 73 L CA -1.214 53.618 54.840 -0.013 0.000 0.820 73 L CB 2.130 44.099 42.059 -0.149 0.000 1.303 73 L HN 0.037 nan 8.230 nan 0.000 0.411 74 K N 3.858 124.252 120.400 -0.010 0.000 2.412 74 K HA 0.200 4.521 4.320 0.002 0.000 0.284 74 K C -2.305 174.284 176.600 -0.018 0.000 1.046 74 K CA -1.133 55.150 56.287 -0.007 0.000 0.999 74 K CB 0.671 33.173 32.500 0.004 0.000 0.941 74 K HN 0.151 nan 8.250 nan 0.000 0.474 75 P HA -0.024 nan 4.420 nan 0.000 0.264 75 P C -1.072 176.233 177.300 0.008 0.000 1.193 75 P CA 0.392 63.489 63.100 -0.004 0.000 0.763 75 P CB 0.451 32.152 31.700 0.001 0.000 0.810 76 D N -0.581 119.831 120.400 0.020 0.000 3.012 76 D HA -0.174 4.467 4.640 0.002 0.000 0.222 76 D C -0.019 176.299 176.300 0.029 0.000 1.167 76 D CA 0.960 54.980 54.000 0.033 0.000 0.854 76 D CB -1.360 39.457 40.800 0.029 0.000 1.107 76 D HN 0.454 nan 8.370 nan 0.000 0.421 77 D N 0.673 121.084 120.400 0.019 0.000 2.426 77 D HA 0.032 4.673 4.640 0.002 0.000 0.261 77 D C 1.343 177.664 176.300 0.035 0.000 1.245 77 D CA 0.803 54.816 54.000 0.021 0.000 0.917 77 D CB 0.651 41.458 40.800 0.011 0.000 1.123 77 D HN 0.204 nan 8.370 nan 0.000 0.508 78 S N 3.805 119.524 115.700 0.033 0.000 2.507 78 S HA -0.120 4.351 4.470 0.002 0.000 0.235 78 S C 1.560 176.185 174.600 0.041 0.000 0.988 78 S CA 0.459 58.681 58.200 0.037 0.000 0.944 78 S CB 0.052 63.271 63.200 0.031 0.000 0.762 78 S HN 0.509 nan 8.310 nan 0.000 0.526 79 R N 0.475 120.999 120.500 0.041 0.000 2.240 79 R HA 0.228 4.569 4.340 0.002 0.000 0.203 79 R C -0.282 176.053 176.300 0.058 0.000 1.011 79 R CA 0.190 56.320 56.100 0.049 0.000 1.007 79 R CB 0.003 30.332 30.300 0.047 0.000 0.911 79 R HN 0.276 nan 8.270 nan 0.000 0.468 80 V N 2.166 122.112 119.914 0.053 0.000 2.372 80 V HA 0.059 4.180 4.120 0.002 0.000 0.261 80 V C 1.421 177.539 176.094 0.040 0.000 1.055 80 V CA 0.065 62.393 62.300 0.047 0.000 0.930 80 V CB 0.970 32.826 31.823 0.055 0.000 1.031 80 V HN 0.206 nan 8.190 nan 0.000 0.479 81 I N 3.635 124.192 120.570 -0.023 0.000 2.315 81 I HA 0.058 4.229 4.170 0.002 0.000 0.248 81 I C 1.126 177.190 176.117 -0.088 0.000 1.117 81 I CA 1.411 62.663 61.300 -0.080 0.000 1.404 81 I CB 0.065 37.950 38.000 -0.190 0.000 1.071 81 I HN 0.717 nan 8.210 nan 0.000 0.419 82 A N -0.285 122.489 122.820 -0.076 0.000 2.605 82 A HA 0.677 4.998 4.320 0.002 0.000 0.294 82 A C -1.345 176.331 177.584 0.155 0.000 1.062 82 A CA -0.508 51.545 52.037 0.028 0.000 0.682 82 A CB 0.886 19.887 19.000 0.003 0.000 1.278 82 A HN 0.465 nan 8.150 nan 0.000 0.410 83 H N -1.565 117.597 119.070 0.154 0.000 3.068 83 H HA 0.763 5.320 4.556 0.002 0.000 0.342 83 H C -0.221 175.241 175.328 0.223 0.000 1.284 83 H CA -0.170 55.992 56.048 0.189 0.000 1.181 83 H CB 0.778 30.586 29.762 0.076 0.000 1.898 83 H HN 0.944 nan 8.280 nan 0.000 0.540 84 T N -1.065 113.692 114.554 0.339 0.000 2.810 84 T HA 0.354 4.705 4.350 0.002 0.000 0.277 84 T C 0.276 175.178 174.700 0.336 0.000 0.973 84 T CA -0.894 61.350 62.100 0.239 0.000 0.949 84 T CB 0.955 69.978 68.868 0.258 0.000 1.075 84 T HN 0.899 nan 8.240 nan 0.000 0.537 85 K N -0.050 120.489 120.400 0.231 0.000 2.118 85 K HA 0.449 4.770 4.320 0.002 0.000 0.240 85 K C -0.443 176.291 176.600 0.224 0.000 1.035 85 K CA -0.969 55.452 56.287 0.223 0.000 0.899 85 K CB 0.252 32.840 32.500 0.147 0.000 1.085 85 K HN 0.442 nan 8.250 nan 0.000 0.498 86 L N 2.158 123.496 121.223 0.191 0.000 2.331 86 L HA 0.333 4.674 4.340 0.002 0.000 0.278 86 L C -0.412 176.563 176.870 0.174 0.000 1.106 86 L CA -0.131 54.830 54.840 0.202 0.000 0.824 86 L CB 0.487 42.654 42.059 0.179 0.000 1.142 86 L HN 0.686 nan 8.230 nan 0.000 0.443 87 I N 1.619 122.317 120.570 0.213 0.000 2.689 87 I HA 0.880 5.051 4.170 0.002 0.000 0.299 87 I C 0.206 176.440 176.117 0.195 0.000 1.059 87 I CA -0.639 60.774 61.300 0.188 0.000 1.055 87 I CB 1.896 40.023 38.000 0.211 0.000 1.243 87 I HN 0.603 nan 8.210 nan 0.000 0.425 88 G N 2.383 111.216 108.800 0.055 0.000 2.557 88 G HA2 0.484 4.445 3.960 0.002 0.000 0.302 88 G HA3 0.484 4.445 3.960 0.002 0.000 0.302 88 G C -0.317 174.327 174.900 -0.426 0.000 1.311 88 G CA -0.533 44.476 45.100 -0.152 0.000 1.030 88 G HN 0.951 nan 8.290 nan 0.000 0.509 89 S N -1.332 113.877 115.700 -0.818 0.000 2.558 89 S HA 0.376 4.847 4.470 0.002 0.000 0.293 89 S C 1.471 175.960 174.600 -0.185 0.000 1.292 89 S CA 0.702 58.536 58.200 -0.609 0.000 1.063 89 S CB 0.708 63.668 63.200 -0.401 0.000 0.831 89 S HN 2.486 nan 8.310 nan 0.000 0.499 90 G N 1.945 110.714 108.800 -0.052 0.000 2.205 90 G HA2 -0.243 3.718 3.960 0.002 0.000 0.261 90 G HA3 -0.243 3.718 3.960 0.002 0.000 0.261 90 G C -0.151 174.760 174.900 0.017 0.000 0.980 90 G CA 0.423 45.523 45.100 -0.001 0.000 0.632 90 G HN 0.840 nan 8.290 nan 0.000 0.533 91 E N 0.027 120.242 120.200 0.025 0.000 2.280 91 E HA 0.674 5.025 4.350 0.002 0.000 0.261 91 E C -0.187 176.463 176.600 0.083 0.000 1.088 91 E CA -0.442 55.986 56.400 0.047 0.000 0.915 91 E CB 1.184 30.911 29.700 0.045 0.000 1.141 91 E HN 0.115 nan 8.360 nan 0.000 0.433 92 K N 0.568 121.009 120.400 0.068 0.000 2.532 92 K HA 0.539 4.860 4.320 0.002 0.000 0.265 92 K C -1.583 175.051 176.600 0.057 0.000 0.948 92 K CA -0.980 55.346 56.287 0.066 0.000 0.842 92 K CB 2.226 34.746 32.500 0.034 0.000 1.392 92 K HN 0.711 nan 8.250 nan 0.000 0.436 93 D N -0.694 119.738 120.400 0.052 0.000 2.717 93 D HA 0.505 5.146 4.640 0.002 0.000 0.223 93 D C -1.299 174.999 176.300 -0.003 0.000 1.240 93 D CA -0.149 53.873 54.000 0.037 0.000 0.801 93 D CB 2.045 42.891 40.800 0.076 0.000 1.556 93 D HN 0.407 nan 8.370 nan 0.000 0.462 94 S N 0.493 116.175 115.700 -0.031 0.000 2.566 94 S HA 0.772 5.243 4.470 0.002 0.000 0.298 94 S C -1.281 173.279 174.600 -0.066 0.000 1.083 94 S CA -0.752 57.397 58.200 -0.085 0.000 0.978 94 S CB 1.979 65.111 63.200 -0.114 0.000 1.073 94 S HN 0.376 nan 8.310 nan 0.000 0.491 95 V N 2.161 122.019 119.914 -0.093 0.000 2.709 95 V HA 0.720 4.841 4.120 0.002 0.000 0.308 95 V C -0.952 175.112 176.094 -0.050 0.000 1.062 95 V CA -0.104 62.178 62.300 -0.030 0.000 0.901 95 V CB 2.212 34.075 31.823 0.067 0.000 1.003 95 V HN 0.954 nan 8.190 nan 0.000 0.425 96 T N 7.340 121.882 114.554 -0.020 0.000 2.856 96 T HA 0.783 5.134 4.350 0.002 0.000 0.283 96 T C -0.930 173.819 174.700 0.082 0.000 1.008 96 T CA -0.138 61.919 62.100 -0.072 0.000 0.997 96 T CB 1.169 69.965 68.868 -0.119 0.000 0.992 96 T HN 0.725 nan 8.240 nan 0.000 0.454 97 F N -0.745 119.219 119.950 0.022 0.000 2.613 97 F HA 0.627 5.155 4.527 0.002 0.000 0.310 97 F C -0.884 174.942 175.800 0.044 0.000 1.085 97 F CA -1.390 56.635 58.000 0.041 0.000 0.945 97 F CB 0.973 40.016 39.000 0.071 0.000 1.298 97 F HN 0.238 nan 8.300 nan 0.000 0.455 98 D N 2.133 122.662 120.400 0.215 0.000 2.383 98 D HA 0.127 4.768 4.640 0.002 0.000 0.252 98 D C 1.249 177.662 176.300 0.190 0.000 1.166 98 D CA 0.033 54.104 54.000 0.117 0.000 0.879 98 D CB 2.279 43.139 40.800 0.100 0.000 1.164 98 D HN 0.502 nan 8.370 nan 0.000 0.462 99 V N 2.612 122.566 119.914 0.067 0.000 2.759 99 V HA -0.234 3.887 4.120 0.002 0.000 0.256 99 V C 2.374 178.515 176.094 0.078 0.000 1.080 99 V CA 1.907 64.256 62.300 0.081 0.000 1.101 99 V CB -0.556 31.270 31.823 0.005 0.000 0.698 99 V HN 0.609 nan 8.190 nan 0.000 0.477 100 S N -0.019 115.721 115.700 0.067 0.000 2.469 100 S HA -0.192 4.279 4.470 0.002 0.000 0.238 100 S C 1.717 176.356 174.600 0.066 0.000 0.998 100 S CA 1.039 59.273 58.200 0.057 0.000 0.957 100 S CB -0.453 62.775 63.200 0.047 0.000 0.764 100 S HN 0.652 nan 8.310 nan 0.000 0.514 101 K N 0.480 120.932 120.400 0.087 0.000 2.486 101 K HA 0.230 4.551 4.320 0.002 0.000 0.194 101 K C 0.010 176.622 176.600 0.020 0.000 1.033 101 K CA 0.280 56.605 56.287 0.064 0.000 1.004 101 K CB -0.174 32.368 32.500 0.071 0.000 0.798 101 K HN 0.438 nan 8.250 nan 0.000 0.495 102 L N 1.553 122.774 121.223 -0.002 0.000 2.309 102 L HA 0.299 4.639 4.340 0.002 0.000 0.282 102 L C -0.359 176.568 176.870 0.095 0.000 1.036 102 L CA -0.683 54.113 54.840 -0.073 0.000 0.806 102 L CB 1.409 43.344 42.059 -0.207 0.000 1.220 102 L HN -0.112 nan 8.230 nan 0.000 0.429 103 K N 1.483 122.029 120.400 0.244 0.000 2.270 103 K HA 0.523 4.844 4.320 0.002 0.000 0.255 103 K C -0.097 176.606 176.600 0.172 0.000 0.936 103 K CA -0.597 55.796 56.287 0.177 0.000 0.809 103 K CB 1.701 34.297 32.500 0.160 0.000 1.131 103 K HN 0.628 nan 8.250 nan 0.000 0.427 104 E N 0.513 120.774 120.200 0.102 0.000 2.413 104 E HA 0.263 4.614 4.350 0.002 0.000 0.263 104 E C 1.087 177.723 176.600 0.060 0.000 1.015 104 E CA 0.342 56.789 56.400 0.079 0.000 0.916 104 E CB -0.199 29.532 29.700 0.051 0.000 0.947 104 E HN 0.843 nan 8.360 nan 0.000 0.440 105 G N 0.696 109.523 108.800 0.046 0.000 2.205 105 G HA2 -0.253 3.707 3.960 0.002 0.000 0.261 105 G HA3 -0.253 3.707 3.960 0.002 0.000 0.261 105 G C 0.519 175.405 174.900 -0.024 0.000 0.980 105 G CA 0.793 45.901 45.100 0.013 0.000 0.632 105 G HN 0.976 nan 8.290 nan 0.000 0.533 106 E N 0.894 121.074 120.200 -0.033 0.000 2.319 106 E HA 0.592 4.943 4.350 0.002 0.000 0.268 106 E C 0.241 176.645 176.600 -0.327 0.000 1.050 106 E CA -0.434 55.838 56.400 -0.213 0.000 0.878 106 E CB 0.480 29.994 29.700 -0.310 0.000 1.066 106 E HN 0.236 nan 8.360 nan 0.000 0.406 107 Q N 2.480 122.023 119.800 -0.429 0.000 2.271 107 Q HA 0.314 4.655 4.340 0.002 0.000 0.258 107 Q C -1.071 174.587 176.000 -0.569 0.000 0.936 107 Q CA -0.438 55.167 55.803 -0.331 0.000 0.909 107 Q CB 1.304 29.942 28.738 -0.168 0.000 1.253 107 Q HN 0.529 nan 8.270 nan 0.000 0.440 108 Y N 0.850 121.159 120.300 0.015 0.000 2.485 108 Y HA 0.526 5.077 4.550 0.001 0.000 0.345 108 Y C 0.134 176.054 175.900 0.033 0.000 0.998 108 Y CA -0.863 57.248 58.100 0.019 0.000 1.059 108 Y CB 1.725 40.194 38.460 0.015 0.000 1.234 108 Y HN 0.372 nan 8.280 nan 0.000 0.461 109 M N 3.734 123.454 119.600 0.200 0.000 2.464 109 M HA 0.404 4.885 4.480 0.002 0.000 0.308 109 M C -1.030 175.338 176.300 0.113 0.000 1.127 109 M CA -0.915 54.464 55.300 0.132 0.000 0.913 109 M CB 1.769 34.439 32.600 0.116 0.000 1.689 109 M HN 0.666 nan 8.290 nan 0.000 0.445 110 F N 1.667 121.585 119.950 -0.054 0.000 2.470 110 F HA 0.972 5.500 4.527 0.001 0.000 0.329 110 F C -1.152 174.559 175.800 -0.149 0.000 1.072 110 F CA -1.115 56.584 58.000 -0.503 0.000 0.989 110 F CB 1.177 39.766 39.000 -0.686 0.000 1.193 110 F HN 0.510 nan 8.300 nan 0.000 0.481 111 F N -0.048 119.794 119.950 -0.179 0.000 2.770 111 F HA 0.480 5.008 4.527 0.001 0.000 0.313 111 F C -1.487 174.459 175.800 0.243 0.000 1.154 111 F CA -1.984 56.055 58.000 0.066 0.000 0.923 111 F CB 0.312 39.277 39.000 -0.059 0.000 1.301 111 F HN 0.839 nan 8.300 nan 0.000 0.449 112 C N 2.783 122.415 119.300 0.554 0.000 2.303 112 C HA 0.490 4.951 4.460 0.002 0.000 0.341 112 C C 1.821 176.982 174.990 0.284 0.000 1.244 112 C CA 0.471 59.697 59.018 0.347 0.000 1.765 112 C CB -0.422 27.388 27.740 0.117 0.000 2.379 112 C HN 1.023 nan 8.230 nan 0.000 0.530 113 S N 6.263 122.120 115.700 0.262 0.000 2.370 113 S HA -0.087 4.383 4.470 0.002 0.000 0.226 113 S C -0.580 173.967 174.600 -0.088 0.000 1.033 113 S CA 1.759 60.077 58.200 0.196 0.000 1.011 113 S CB -1.420 61.903 63.200 0.205 0.000 0.852 113 S HN 0.814 nan 8.310 nan 0.000 0.457 114 P HA -0.055 nan 4.420 nan 0.000 0.220 114 P C 0.360 177.305 177.300 -0.591 0.000 1.148 114 P CA 1.418 64.072 63.100 -0.745 0.000 0.803 114 P CB -0.352 30.594 31.700 -1.256 0.000 0.782 115 H N -1.687 117.334 119.070 -0.080 0.000 2.672 115 H HA 0.169 4.726 4.556 0.001 0.000 0.277 115 H C 2.122 177.411 175.328 -0.065 0.000 1.074 115 H CA -0.318 55.686 56.048 -0.073 0.000 1.173 115 H CB 0.177 29.907 29.762 -0.054 0.000 1.558 115 H HN -0.004 nan 8.280 nan 0.000 0.539 116 Q N 1.335 121.147 119.800 0.021 0.000 2.135 116 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 116 Q C 2.078 178.047 176.000 -0.051 0.000 0.981 116 Q CA 1.819 57.619 55.803 -0.006 0.000 0.856 116 Q CB -0.337 28.339 28.738 -0.103 0.000 0.902 116 Q HN 0.614 nan 8.270 nan 0.000 0.425 117 G N -0.376 108.388 108.800 -0.060 0.000 2.598 117 G HA2 0.050 4.010 3.960 0.002 0.000 0.215 117 G HA3 0.050 4.010 3.960 0.002 0.000 0.215 117 G C 1.056 175.936 174.900 -0.032 0.000 1.131 117 G CA 0.614 45.679 45.100 -0.059 0.000 0.785 117 G HN 0.443 nan 8.290 nan 0.000 0.539 118 A N -0.904 121.911 122.820 -0.009 0.000 2.465 118 A HA 0.571 4.892 4.320 0.002 0.000 0.255 118 A C 1.598 179.171 177.584 -0.018 0.000 1.274 118 A CA 0.990 53.022 52.037 -0.009 0.000 0.920 118 A CB 0.037 19.038 19.000 0.003 0.000 1.033 118 A HN 1.319 nan 8.150 nan 0.000 0.516 119 G N -1.108 107.682 108.800 -0.017 0.000 2.229 119 G HA2 -0.161 3.800 3.960 0.002 0.000 0.189 119 G HA3 -0.161 3.800 3.960 0.002 0.000 0.189 119 G C 0.228 175.133 174.900 0.008 0.000 1.000 119 G CA -0.059 45.034 45.100 -0.012 0.000 0.663 119 G HN 0.262 nan 8.290 nan 0.000 0.493 120 M N 2.158 121.755 119.600 -0.006 0.000 2.974 120 M HA 0.362 4.843 4.480 0.002 0.000 0.301 120 M C 0.377 176.822 176.300 0.242 0.000 1.409 120 M CA 0.436 55.724 55.300 -0.019 0.000 1.515 120 M CB -0.004 32.372 32.600 -0.374 0.000 1.163 120 M HN 0.446 nan 8.290 nan 0.000 0.520 121 K N 0.732 121.260 120.400 0.213 0.000 2.642 121 K HA 0.880 5.201 4.320 0.002 0.000 0.290 121 K C -1.118 175.216 176.600 -0.444 0.000 1.006 121 K CA -1.092 55.139 56.287 -0.094 0.000 0.869 121 K CB 1.706 34.170 32.500 -0.060 0.000 1.499 121 K HN 0.435 nan 8.250 nan 0.000 0.403 122 G N 0.164 108.320 108.800 -1.072 0.000 2.559 122 G HA2 0.467 4.428 3.960 0.002 0.000 0.291 122 G HA3 0.467 4.428 3.960 0.002 0.000 0.291 122 G C -1.203 173.388 174.900 -0.516 0.000 1.424 122 G CA -0.446 44.205 45.100 -0.749 0.000 0.786 122 G HN 0.812 nan 8.290 nan 0.000 0.485 123 T N -1.586 112.950 114.554 -0.030 0.000 2.910 123 T HA 0.639 4.990 4.350 0.002 0.000 0.293 123 T C -0.126 174.779 174.700 0.342 0.000 1.015 123 T CA -0.453 61.720 62.100 0.121 0.000 1.094 123 T CB 1.686 70.614 68.868 0.100 0.000 0.968 123 T HN 0.898 nan 8.240 nan 0.000 0.521 124 L N 1.807 123.216 121.223 0.311 0.000 2.356 124 L HA 0.678 5.019 4.340 0.002 0.000 0.277 124 L C -0.957 176.031 176.870 0.197 0.000 0.996 124 L CA -0.308 54.697 54.840 0.274 0.000 0.822 124 L CB 2.027 44.263 42.059 0.294 0.000 1.256 124 L HN 0.906 nan 8.230 nan 0.000 0.413 125 T N 5.296 119.916 114.554 0.109 0.000 2.921 125 T HA 0.438 4.789 4.350 0.002 0.000 0.297 125 T C -0.373 174.345 174.700 0.029 0.000 1.013 125 T CA -0.487 61.672 62.100 0.097 0.000 0.990 125 T CB 1.535 70.452 68.868 0.082 0.000 1.023 125 T HN 0.418 nan 8.240 nan 0.000 0.447 126 L N 3.195 124.447 121.223 0.047 0.000 2.453 126 L HA 0.455 4.796 4.340 0.002 0.000 0.272 126 L C 0.455 177.334 176.870 0.015 0.000 1.182 126 L CA 0.169 55.014 54.840 0.009 0.000 0.858 126 L CB 0.566 42.645 42.059 0.033 0.000 1.120 126 L HN 0.545 nan 8.230 nan 0.000 0.474 127 K N 0.000 120.399 120.400 -0.001 0.000 2.780 127 K HA 0.000 4.321 4.320 0.002 0.000 0.191 127 K CA 0.000 56.292 56.287 0.008 0.000 0.838 127 K CB 0.000 32.505 32.500 0.009 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543