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 3jtb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTNPGHSAL MKGTLTLK 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 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 E N 0.318 120.471 120.200 -0.078 0.000 1.437 2 E HA -0.222 4.128 4.350 -0.001 0.000 0.367 2 E C 0.622 177.165 176.600 -0.094 0.000 0.619 2 E CA 1.405 57.765 56.400 -0.067 0.000 1.373 2 E CB -0.960 28.706 29.700 -0.057 0.000 0.373 2 E HN 1.766 nan 8.360 nan 0.000 0.384 3 c N 1.975 120.546 118.600 -0.049 0.000 3.727 3 c HA -0.136 4.434 4.570 -0.001 0.000 0.293 3 c C 0.670 174.596 174.090 -0.273 0.000 1.339 3 c CA 1.259 57.574 56.329 -0.024 0.000 2.150 3 c CB -2.603 39.888 42.510 -0.031 0.000 1.383 3 c HN 0.953 nan 8.230 nan 0.000 0.614 4 S N -1.877 113.607 115.700 -0.360 0.000 2.595 4 S HA 0.802 5.272 4.470 -0.001 0.000 0.270 4 S C -1.195 173.118 174.600 -0.477 0.000 1.145 4 S CA -0.171 57.582 58.200 -0.746 0.000 0.825 4 S CB 1.899 64.812 63.200 -0.477 0.000 1.107 4 S HN 1.517 nan 8.310 nan 0.000 0.461 5 V N 0.789 120.380 119.914 -0.539 0.000 3.087 5 V HA 0.596 4.716 4.120 -0.001 0.000 0.306 5 V C -1.999 173.916 176.094 -0.298 0.000 1.187 5 V CA -0.682 61.458 62.300 -0.268 0.000 0.999 5 V CB 2.267 34.028 31.823 -0.104 0.000 1.049 5 V HN 1.069 nan 8.190 nan 0.000 0.431 6 D N 4.282 124.561 120.400 -0.202 0.000 2.232 6 D HA 0.504 5.144 4.640 -0.001 0.000 0.242 6 D C -0.443 175.757 176.300 -0.166 0.000 1.093 6 D CA 0.421 54.314 54.000 -0.178 0.000 0.845 6 D CB 1.925 42.660 40.800 -0.109 0.000 1.124 6 D HN 0.541 nan 8.370 nan 0.000 0.467 7 I N 1.730 122.184 120.570 -0.194 0.000 2.474 7 I HA 0.221 4.391 4.170 -0.001 0.000 0.294 7 I C -0.990 175.133 176.117 0.010 0.000 1.005 7 I CA -0.547 60.659 61.300 -0.158 0.000 1.113 7 I CB 1.083 38.858 38.000 -0.376 0.000 1.289 7 I HN 0.257 nan 8.210 nan 0.000 0.436 8 Q N 6.165 126.038 119.800 0.123 0.000 2.356 8 Q HA 0.686 5.026 4.340 -0.001 0.000 0.270 8 Q C -1.091 175.061 176.000 0.254 0.000 1.058 8 Q CA -1.048 54.854 55.803 0.165 0.000 0.802 8 Q CB 2.165 30.957 28.738 0.091 0.000 1.303 8 Q HN 0.765 nan 8.270 nan 0.000 0.444 9 G N 2.472 111.345 108.800 0.121 0.000 2.437 9 G HA2 0.411 4.370 3.960 -0.001 0.000 0.315 9 G HA3 0.411 4.370 3.960 -0.001 0.000 0.315 9 G C -0.641 174.123 174.900 -0.227 0.000 1.210 9 G CA -0.546 44.405 45.100 -0.248 0.000 0.943 9 G HN 0.784 nan 8.290 nan 0.000 0.471 10 N N 0.721 119.314 118.700 -0.178 0.000 2.681 10 N HA 0.277 5.017 4.740 -0.001 0.000 0.311 10 N C 0.324 175.824 175.510 -0.016 0.000 1.303 10 N CA -0.873 52.113 53.050 -0.107 0.000 0.926 10 N CB 0.842 39.314 38.487 -0.025 0.000 1.136 10 N HN 0.117 nan 8.380 nan 0.000 0.592 11 D N -1.371 119.057 120.400 0.047 0.000 2.348 11 D HA -0.040 4.599 4.640 -0.001 0.000 0.216 11 D C 0.403 176.728 176.300 0.041 0.000 0.970 11 D CA 0.977 55.035 54.000 0.096 0.000 0.889 11 D CB -0.020 40.842 40.800 0.103 0.000 0.912 11 D HN 0.489 nan 8.370 nan 0.000 0.524 12 Q N -0.438 119.366 119.800 0.007 0.000 2.246 12 Q HA 0.279 4.618 4.340 -0.001 0.000 0.202 12 Q C 0.587 176.543 176.000 -0.073 0.000 0.883 12 Q CA -0.206 55.581 55.803 -0.026 0.000 0.952 12 Q CB 0.231 28.957 28.738 -0.020 0.000 1.078 12 Q HN 0.085 nan 8.270 nan 0.000 0.493 13 M N 0.216 119.765 119.600 -0.085 0.000 2.537 13 M HA -0.315 4.165 4.480 -0.001 0.000 0.205 13 M C -1.389 174.749 176.300 -0.270 0.000 0.450 13 M CA 0.625 55.797 55.300 -0.213 0.000 0.553 13 M CB -0.700 31.724 32.600 -0.294 0.000 2.046 13 M HN 0.260 nan 8.290 nan 0.000 0.797 14 Q N -0.326 119.321 119.800 -0.255 0.000 2.365 14 Q HA 0.679 5.019 4.340 -0.001 0.000 0.269 14 Q C -1.022 174.835 176.000 -0.238 0.000 1.061 14 Q CA -0.600 55.087 55.803 -0.192 0.000 0.816 14 Q CB 1.746 30.445 28.738 -0.064 0.000 1.325 14 Q HN 0.273 nan 8.270 nan 0.000 0.446 15 F N 1.855 121.785 119.950 -0.033 0.000 2.377 15 F HA 0.173 4.700 4.527 -0.001 0.000 0.328 15 F C 1.552 177.388 175.800 0.061 0.000 1.094 15 F CA -0.896 57.128 58.000 0.040 0.000 1.093 15 F CB 0.846 39.965 39.000 0.197 0.000 1.214 15 F HN 0.628 nan 8.300 nan 0.000 0.518 16 N N -0.292 118.593 118.700 0.307 0.000 2.331 16 N HA -0.102 4.638 4.740 -0.001 0.000 0.180 16 N C 0.479 176.089 175.510 0.166 0.000 1.019 16 N CA 0.775 53.926 53.050 0.168 0.000 0.881 16 N CB -0.130 38.421 38.487 0.108 0.000 0.972 16 N HN 0.514 nan 8.380 nan 0.000 0.435 17 T N -0.131 114.557 114.554 0.222 0.000 2.901 17 T HA 0.333 4.682 4.350 -0.001 0.000 0.293 17 T C -0.181 174.762 174.700 0.405 0.000 1.084 17 T CA -0.754 61.486 62.100 0.233 0.000 1.008 17 T CB 1.307 70.270 68.868 0.158 0.000 1.170 17 T HN 0.284 nan 8.240 nan 0.000 0.509 18 N N 1.038 119.940 118.700 0.337 0.000 2.197 18 N HA 0.334 5.074 4.740 -0.001 0.000 0.201 18 N C -0.255 175.471 175.510 0.361 0.000 1.148 18 N CA -0.238 52.990 53.050 0.298 0.000 0.883 18 N CB 0.647 39.208 38.487 0.123 0.000 1.012 18 N HN 0.557 nan 8.380 nan 0.000 0.507 19 A N 0.923 123.979 122.820 0.393 0.000 2.357 19 A HA 0.686 5.005 4.320 -0.001 0.000 0.295 19 A C -0.967 176.772 177.584 0.258 0.000 1.121 19 A CA -0.678 51.562 52.037 0.339 0.000 0.742 19 A CB 0.622 19.729 19.000 0.178 0.000 1.181 19 A HN 0.188 nan 8.150 nan 0.000 0.454 20 I N 1.700 122.427 120.570 0.261 0.000 2.354 20 I HA 0.411 4.580 4.170 -0.001 0.000 0.292 20 I C 0.380 176.523 176.117 0.043 0.000 0.989 20 I CA -0.424 60.914 61.300 0.064 0.000 1.188 20 I CB 2.212 40.158 38.000 -0.091 0.000 1.342 20 I HN 0.538 nan 8.210 nan 0.000 0.457 21 T N 6.133 120.687 114.554 -0.000 0.000 2.771 21 T HA 0.528 4.877 4.350 -0.001 0.000 0.281 21 T C -0.671 173.926 174.700 -0.171 0.000 0.982 21 T CA -0.429 61.646 62.100 -0.042 0.000 0.978 21 T CB 0.752 69.621 68.868 0.001 0.000 0.930 21 T HN 0.272 nan 8.240 nan 0.000 0.447 22 V N 5.711 125.472 119.914 -0.255 0.000 2.347 22 V HA 0.299 4.419 4.120 -0.001 0.000 0.280 22 V C 0.277 176.276 176.094 -0.159 0.000 1.021 22 V CA -0.974 61.084 62.300 -0.403 0.000 0.847 22 V CB 1.249 32.693 31.823 -0.631 0.000 0.990 22 V HN 0.941 nan 8.190 nan 0.000 0.444 23 D N 4.051 124.400 120.400 -0.084 0.000 2.417 23 D HA 0.099 4.738 4.640 -0.001 0.000 0.250 23 D C 1.196 177.476 176.300 -0.034 0.000 1.166 23 D CA -0.154 53.826 54.000 -0.032 0.000 0.881 23 D CB 0.889 41.688 40.800 -0.002 0.000 1.164 23 D HN 0.261 nan 8.370 nan 0.000 0.467 24 K N 1.727 122.114 120.400 -0.022 0.000 2.281 24 K HA -0.138 4.181 4.320 -0.001 0.000 0.203 24 K C 1.950 178.543 176.600 -0.012 0.000 1.046 24 K CA 0.577 56.855 56.287 -0.014 0.000 0.938 24 K CB -0.641 31.858 32.500 -0.002 0.000 0.737 24 K HN 0.497 nan 8.250 nan 0.000 0.458 25 S N 0.265 115.960 115.700 -0.009 0.000 2.359 25 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 25 S C 1.072 175.665 174.600 -0.013 0.000 1.039 25 S CA 1.136 59.331 58.200 -0.008 0.000 1.042 25 S CB -0.544 62.653 63.200 -0.005 0.000 0.915 25 S HN 0.334 nan 8.310 nan 0.000 0.439 26 c N 2.572 121.165 118.600 -0.012 0.000 2.563 26 c HA 0.194 4.763 4.570 -0.001 0.000 0.411 26 c C 1.626 175.694 174.090 -0.035 0.000 1.386 26 c CA -0.111 56.208 56.329 -0.017 0.000 1.703 26 c CB -0.165 42.352 42.510 0.011 0.000 2.596 26 c HN 0.616 nan 8.230 nan 0.000 0.605 27 K N 0.663 121.037 120.400 -0.043 0.000 2.334 27 K HA 0.099 4.419 4.320 -0.001 0.000 0.195 27 K C 0.532 177.085 176.600 -0.079 0.000 1.045 27 K CA 0.915 57.173 56.287 -0.048 0.000 1.004 27 K CB 0.126 32.605 32.500 -0.035 0.000 0.837 27 K HN 0.662 nan 8.250 nan 0.000 0.510 28 Q N -0.619 119.118 119.800 -0.104 0.000 2.372 28 Q HA 0.343 4.682 4.340 -0.001 0.000 0.273 28 Q C -1.290 174.592 176.000 -0.198 0.000 1.078 28 Q CA -0.698 54.998 55.803 -0.178 0.000 0.806 28 Q CB 1.832 30.482 28.738 -0.146 0.000 1.332 28 Q HN -0.021 nan 8.270 nan 0.000 0.435 29 F N 0.516 120.083 119.950 -0.638 0.000 2.522 29 F HA 0.624 5.150 4.527 -0.001 0.000 0.324 29 F C -0.679 174.801 175.800 -0.534 0.000 1.077 29 F CA -0.351 57.266 58.000 -0.639 0.000 0.944 29 F CB 2.231 40.724 39.000 -0.845 0.000 1.175 29 F HN 0.344 nan 8.300 nan 0.000 0.468 30 T N 4.466 118.424 114.554 -0.994 0.000 2.879 30 T HA 0.517 4.867 4.350 -0.001 0.000 0.290 30 T C -1.336 172.893 174.700 -0.785 0.000 0.993 30 T CA -0.492 61.229 62.100 -0.630 0.000 0.975 30 T CB 1.505 70.109 68.868 -0.440 0.000 0.981 30 T HN 0.341 nan 8.240 nan 0.000 0.439 31 V N 4.780 124.359 119.914 -0.558 0.000 2.435 31 V HA 0.466 4.586 4.120 -0.001 0.000 0.290 31 V C -0.306 175.519 176.094 -0.449 0.000 1.030 31 V CA -0.952 60.942 62.300 -0.677 0.000 0.881 31 V CB 1.562 32.676 31.823 -1.181 0.000 0.983 31 V HN 0.763 nan 8.190 nan 0.000 0.445 32 N N 4.508 122.981 118.700 -0.378 0.000 2.626 32 N HA 0.356 5.095 4.740 -0.001 0.000 0.242 32 N C -0.812 174.594 175.510 -0.173 0.000 1.005 32 N CA -0.404 52.510 53.050 -0.227 0.000 0.905 32 N CB 1.904 40.283 38.487 -0.179 0.000 1.128 32 N HN 0.526 nan 8.380 nan 0.000 0.512 33 L N 2.205 123.363 121.223 -0.110 0.000 2.326 33 L HA 0.419 4.758 4.340 -0.001 0.000 0.278 33 L C 0.197 177.105 176.870 0.063 0.000 1.092 33 L CA 0.055 54.893 54.840 -0.003 0.000 0.810 33 L CB 0.684 42.802 42.059 0.098 0.000 1.153 33 L HN 0.481 nan 8.230 nan 0.000 0.439 34 S N 2.850 118.610 115.700 0.099 0.000 2.599 34 S HA 0.465 4.935 4.470 -0.001 0.000 0.294 34 S C -0.737 173.987 174.600 0.206 0.000 1.094 34 S CA -0.729 57.548 58.200 0.129 0.000 0.931 34 S CB 1.443 64.692 63.200 0.082 0.000 1.093 34 S HN 0.719 nan 8.310 nan 0.000 0.488 35 H N 2.577 121.726 119.070 0.132 0.000 2.539 35 H HA 0.450 5.005 4.556 -0.001 0.000 0.247 35 H C -2.754 172.639 175.328 0.108 0.000 1.363 35 H CA -2.058 54.086 56.048 0.160 0.000 1.371 35 H CB 0.587 30.440 29.762 0.152 0.000 1.438 35 H HN 0.460 nan 8.280 nan 0.000 0.523 36 P HA 0.209 nan 4.420 nan 0.000 0.271 36 P C 0.699 178.157 177.300 0.263 0.000 1.238 36 P CA 0.914 64.122 63.100 0.180 0.000 0.794 36 P CB 1.105 32.861 31.700 0.094 0.000 0.959 37 G N 1.022 109.924 108.800 0.171 0.000 2.451 37 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.208 37 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.208 37 G C -0.019 174.951 174.900 0.116 0.000 1.248 37 G CA 0.288 45.481 45.100 0.156 0.000 0.989 37 G HN 0.784 nan 8.290 nan 0.000 0.559 38 N N -0.985 117.769 118.700 0.091 0.000 1.986 38 N HA 0.197 4.937 4.740 -0.001 0.000 0.227 38 N C 0.171 175.680 175.510 -0.002 0.000 1.387 38 N CA 0.131 53.199 53.050 0.030 0.000 0.810 38 N CB 0.024 38.528 38.487 0.028 0.000 1.140 38 N HN 0.695 nan 8.380 nan 0.000 0.504 39 L N 2.176 123.404 121.223 0.009 0.000 2.350 39 L HA 0.572 4.911 4.340 -0.001 0.000 0.275 39 L C -2.060 174.720 176.870 -0.150 0.000 1.099 39 L CA -1.719 53.103 54.840 -0.029 0.000 0.808 39 L CB 1.285 43.358 42.059 0.023 0.000 1.149 39 L HN -0.052 nan 8.230 nan 0.000 0.442 40 P HA 0.133 nan 4.420 nan 0.000 0.284 40 P C 0.066 177.293 177.300 -0.122 0.000 1.292 40 P CA -0.730 62.285 63.100 -0.143 0.000 0.800 40 P CB 1.140 32.797 31.700 -0.072 0.000 1.188 41 K N 0.711 121.053 120.400 -0.095 0.000 2.107 41 K HA -0.224 4.095 4.320 -0.001 0.000 0.211 41 K C 1.494 178.102 176.600 0.014 0.000 1.049 41 K CA 2.325 58.592 56.287 -0.033 0.000 0.927 41 K CB -0.400 32.099 32.500 -0.002 0.000 0.714 41 K HN 0.487 nan 8.250 nan 0.000 0.452 42 N N -0.432 118.277 118.700 0.014 0.000 2.322 42 N HA -0.045 4.694 4.740 -0.001 0.000 0.194 42 N C 0.890 176.423 175.510 0.039 0.000 1.126 42 N CA 0.449 53.526 53.050 0.045 0.000 0.845 42 N CB 0.741 39.248 38.487 0.033 0.000 0.976 42 N HN 0.068 nan 8.380 nan 0.000 0.475 43 V N -0.586 119.340 119.914 0.020 0.000 3.250 43 V HA 0.318 4.438 4.120 -0.001 0.000 0.240 43 V C 0.402 176.523 176.094 0.046 0.000 1.275 43 V CA 0.539 62.855 62.300 0.027 0.000 1.206 43 V CB 0.108 31.940 31.823 0.014 0.000 0.976 43 V HN 0.328 nan 8.190 nan 0.000 0.467 44 M N 1.110 120.725 119.600 0.026 0.000 3.600 44 M HA 0.574 5.054 4.480 -0.001 0.000 0.397 44 M C -0.020 176.222 176.300 -0.096 0.000 1.860 44 M CA -0.189 55.136 55.300 0.043 0.000 0.514 44 M CB 0.526 33.155 32.600 0.048 0.000 1.473 44 M HN 0.139 nan 8.290 nan 0.000 0.485 45 G N 1.179 109.949 108.800 -0.049 0.000 2.406 45 G HA2 0.467 4.426 3.960 -0.001 0.000 0.251 45 G HA3 0.467 4.426 3.960 -0.001 0.000 0.251 45 G C -0.988 173.919 174.900 0.011 0.000 1.271 45 G CA -0.044 45.042 45.100 -0.023 0.000 0.859 45 G HN 0.644 nan 8.290 nan 0.000 0.540 46 H N -0.257 118.977 119.070 0.273 0.000 2.717 46 H HA 0.666 5.221 4.556 -0.001 0.000 0.366 46 H C -0.079 175.415 175.328 0.278 0.000 1.132 46 H CA -0.759 55.438 56.048 0.249 0.000 1.180 46 H CB 2.096 31.989 29.762 0.217 0.000 1.678 46 H HN 0.702 nan 8.280 nan 0.000 0.537 47 S N 1.276 117.247 115.700 0.452 0.000 2.595 47 S HA 0.476 4.946 4.470 -0.001 0.000 0.281 47 S C -1.555 173.365 174.600 0.533 0.000 1.117 47 S CA -1.006 57.445 58.200 0.419 0.000 0.873 47 S CB 2.258 65.641 63.200 0.304 0.000 1.108 47 S HN 0.625 nan 8.310 nan 0.000 0.477 48 W N 2.759 124.202 121.300 0.238 0.000 2.362 48 W HA 0.673 5.333 4.660 -0.000 0.000 0.316 48 W C -1.808 174.709 176.519 -0.002 0.000 1.024 48 W CA -0.491 56.922 57.345 0.113 0.000 1.270 48 W CB 1.270 30.715 29.460 -0.024 0.000 1.273 48 W HN 0.662 nan 8.180 nan 0.000 0.424 49 V N 7.563 127.121 119.914 -0.593 0.000 2.604 49 V HA 0.475 4.594 4.120 -0.001 0.000 0.305 49 V C -0.864 174.409 176.094 -1.369 0.000 1.043 49 V CA -1.064 60.764 62.300 -0.788 0.000 0.888 49 V CB 1.550 32.938 31.823 -0.725 0.000 0.995 49 V HN 0.396 nan 8.190 nan 0.000 0.429 50 L N 4.482 125.112 121.223 -0.987 0.000 2.322 50 L HA 0.871 5.211 4.340 -0.001 0.000 0.281 50 L C 0.019 176.659 176.870 -0.383 0.000 1.014 50 L CA 0.599 54.961 54.840 -0.797 0.000 0.815 50 L CB 1.842 43.446 42.059 -0.758 0.000 1.247 50 L HN 0.940 nan 8.230 nan 0.000 0.421 51 S N 1.347 116.965 115.700 -0.137 0.000 2.625 51 S HA 0.662 5.132 4.470 -0.001 0.000 0.271 51 S C -0.384 174.378 174.600 0.269 0.000 1.161 51 S CA -0.121 58.143 58.200 0.107 0.000 0.820 51 S CB 1.229 64.562 63.200 0.222 0.000 1.137 51 S HN 0.837 nan 8.310 nan 0.000 0.470 52 T N -0.444 114.274 114.554 0.272 0.000 2.860 52 T HA 0.556 4.906 4.350 -0.001 0.000 0.299 52 T C 1.708 176.459 174.700 0.085 0.000 1.045 52 T CA -0.043 62.166 62.100 0.181 0.000 1.071 52 T CB 0.486 69.395 68.868 0.067 0.000 0.985 52 T HN 1.465 nan 8.240 nan 0.000 0.537 53 A N 2.221 125.036 122.820 -0.007 0.000 1.908 53 A HA 0.118 4.437 4.320 -0.001 0.000 0.218 53 A C 2.666 180.236 177.584 -0.024 0.000 1.181 53 A CA 1.911 53.940 52.037 -0.013 0.000 0.627 53 A CB -1.530 17.439 19.000 -0.051 0.000 0.818 53 A HN 1.380 nan 8.150 nan 0.000 0.445 54 A N -0.791 122.012 122.820 -0.029 0.000 2.125 54 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 54 A C 1.526 179.101 177.584 -0.016 0.000 1.156 54 A CA 1.756 53.777 52.037 -0.027 0.000 0.671 54 A CB -0.339 18.646 19.000 -0.025 0.000 0.794 54 A HN 0.451 nan 8.150 nan 0.000 0.459 55 D N -1.473 118.933 120.400 0.010 0.000 2.366 55 D HA 0.039 4.679 4.640 -0.001 0.000 0.205 55 D C 1.723 178.023 176.300 0.000 0.000 1.022 55 D CA 0.700 54.715 54.000 0.026 0.000 0.868 55 D CB -0.167 40.678 40.800 0.074 0.000 0.953 55 D HN 0.544 nan 8.370 nan 0.000 0.514 56 M N 0.627 120.202 119.600 -0.041 0.000 2.255 56 M HA -0.326 4.154 4.480 -0.001 0.000 0.260 56 M C 2.076 178.158 176.300 -0.362 0.000 1.069 56 M CA 1.832 56.973 55.300 -0.265 0.000 1.089 56 M CB -0.034 32.382 32.600 -0.308 0.000 1.269 56 M HN -0.213 nan 8.290 nan 0.000 0.434 57 Q N 0.230 119.883 119.800 -0.246 0.000 2.181 57 Q HA -0.056 4.284 4.340 -0.001 0.000 0.205 57 Q C 1.867 177.786 176.000 -0.135 0.000 0.980 57 Q CA 2.148 57.830 55.803 -0.201 0.000 0.862 57 Q CB -1.029 27.628 28.738 -0.136 0.000 0.905 57 Q HN 0.747 nan 8.270 nan 0.000 0.429 58 G N -0.815 107.931 108.800 -0.090 0.000 2.414 58 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 58 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 58 G C 1.436 176.318 174.900 -0.030 0.000 1.188 58 G CA 1.011 46.084 45.100 -0.045 0.000 0.783 58 G HN 0.308 nan 8.290 nan 0.000 0.537 59 V N 0.654 120.562 119.914 -0.009 0.000 2.392 59 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 59 V C 3.007 179.123 176.094 0.037 0.000 1.059 59 V CA 1.535 63.869 62.300 0.056 0.000 1.051 59 V CB -0.581 31.366 31.823 0.207 0.000 0.658 59 V HN 0.228 nan 8.190 nan 0.000 0.455 60 V N -0.233 119.636 119.914 -0.075 0.000 2.427 60 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 60 V C 2.523 178.588 176.094 -0.048 0.000 1.051 60 V CA 2.529 64.769 62.300 -0.099 0.000 1.048 60 V CB -0.761 30.898 31.823 -0.274 0.000 0.666 60 V HN 0.621 nan 8.190 nan 0.000 0.456 61 T N -0.739 113.785 114.554 -0.050 0.000 2.732 61 T HA -0.166 4.184 4.350 -0.001 0.000 0.261 61 T C 1.732 176.434 174.700 0.003 0.000 1.040 61 T CA 1.582 63.666 62.100 -0.026 0.000 1.145 61 T CB -0.345 68.504 68.868 -0.031 0.000 0.866 61 T HN 0.377 nan 8.240 nan 0.000 0.427 62 D N 0.622 121.027 120.400 0.008 0.000 2.178 62 D HA -0.012 4.628 4.640 -0.001 0.000 0.201 62 D C 2.259 178.581 176.300 0.037 0.000 0.980 62 D CA 1.060 55.071 54.000 0.018 0.000 0.842 62 D CB -0.550 40.259 40.800 0.015 0.000 0.948 62 D HN 0.457 nan 8.370 nan 0.000 0.472 63 G N -0.099 108.734 108.800 0.056 0.000 2.408 63 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 63 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 63 G C 1.622 176.623 174.900 0.169 0.000 1.156 63 G CA 0.189 45.344 45.100 0.093 0.000 0.793 63 G HN 0.213 nan 8.290 nan 0.000 0.535 64 M N 0.961 120.649 119.600 0.146 0.000 2.279 64 M HA 0.014 4.493 4.480 -0.001 0.000 0.264 64 M C 2.884 179.289 176.300 0.174 0.000 1.062 64 M CA 1.241 56.667 55.300 0.209 0.000 1.099 64 M CB -0.156 32.483 32.600 0.063 0.000 1.394 64 M HN 0.310 nan 8.290 nan 0.000 0.426 65 A N -0.827 122.046 122.820 0.087 0.000 2.067 65 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 65 A C 2.240 179.838 177.584 0.024 0.000 1.156 65 A CA 1.331 53.397 52.037 0.048 0.000 0.683 65 A CB -0.442 18.573 19.000 0.026 0.000 0.808 65 A HN 0.372 nan 8.150 nan 0.000 0.455 66 S N -1.114 114.598 115.700 0.020 0.000 2.489 66 S HA 0.360 4.830 4.470 -0.001 0.000 0.228 66 S C 1.159 175.693 174.600 -0.110 0.000 0.995 66 S CA 0.847 59.028 58.200 -0.033 0.000 0.934 66 S CB -0.439 62.742 63.200 -0.032 0.000 0.771 66 S HN 1.593 nan 8.310 nan 0.000 0.522 67 G N 0.663 109.374 108.800 -0.148 0.000 2.796 67 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.571 67 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.571 67 G C 0.189 174.525 174.900 -0.940 0.000 1.370 67 G CA -0.181 44.699 45.100 -0.366 0.000 0.856 67 G HN 0.359 nan 8.290 nan 0.000 0.538 68 L N 0.384 121.021 121.223 -0.978 0.000 2.056 68 L HA 0.062 4.402 4.340 -0.001 0.000 0.207 68 L C 2.802 179.421 176.870 -0.419 0.000 1.078 68 L CA 2.851 57.137 54.840 -0.923 0.000 0.749 68 L CB -0.706 41.139 42.059 -0.357 0.000 0.901 68 L HN 0.858 nan 8.230 nan 0.000 0.433 69 D N -0.511 119.728 120.400 -0.269 0.000 2.239 69 D HA -0.285 4.354 4.640 -0.001 0.000 0.202 69 D C 0.809 177.029 176.300 -0.134 0.000 0.993 69 D CA 1.415 55.324 54.000 -0.151 0.000 0.874 69 D CB -0.283 40.450 40.800 -0.112 0.000 0.922 69 D HN 0.471 nan 8.370 nan 0.000 0.464 70 K N 0.396 120.687 120.400 -0.182 0.000 2.576 70 K HA 0.068 4.387 4.320 -0.001 0.000 0.209 70 K C -0.501 176.036 176.600 -0.105 0.000 1.049 70 K CA -0.261 55.957 56.287 -0.115 0.000 1.140 70 K CB 0.594 33.038 32.500 -0.093 0.000 0.871 70 K HN -0.099 nan 8.250 nan 0.000 0.479 71 D N 0.700 121.022 120.400 -0.130 0.000 2.811 71 D HA -0.215 4.424 4.640 -0.001 0.000 0.231 71 D C -0.930 175.422 176.300 0.087 0.000 1.157 71 D CA 0.810 54.804 54.000 -0.011 0.000 0.716 71 D CB -1.676 39.159 40.800 0.059 0.000 1.077 71 D HN 0.363 nan 8.370 nan 0.000 0.428 72 Y N -2.979 117.318 120.300 -0.005 0.000 3.168 72 Y HA -0.225 4.324 4.550 -0.002 0.000 0.207 72 Y C 0.130 176.024 175.900 -0.010 0.000 1.280 72 Y CA 0.473 58.568 58.100 -0.009 0.000 1.235 72 Y CB -1.333 37.119 38.460 -0.012 0.000 1.370 72 Y HN 0.326 nan 8.280 nan 0.000 0.537 73 L N 0.406 121.660 121.223 0.051 0.000 2.562 73 L HA 0.332 4.671 4.340 -0.001 0.000 0.266 73 L C -0.127 176.720 176.870 -0.038 0.000 0.949 73 L CA -0.867 53.967 54.840 -0.010 0.000 0.879 73 L CB 1.545 43.535 42.059 -0.116 0.000 1.278 73 L HN 0.134 nan 8.230 nan 0.000 0.404 74 K N 5.685 126.074 120.400 -0.019 0.000 2.402 74 K HA 0.126 4.445 4.320 -0.001 0.000 0.279 74 K C -2.201 174.378 176.600 -0.036 0.000 1.082 74 K CA -0.938 55.337 56.287 -0.020 0.000 1.080 74 K CB 0.412 32.910 32.500 -0.003 0.000 0.899 74 K HN 0.186 nan 8.250 nan 0.000 0.469 75 P HA -0.113 nan 4.420 nan 0.000 0.263 75 P C -1.170 176.129 177.300 -0.001 0.000 1.168 75 P CA 0.615 63.705 63.100 -0.017 0.000 0.759 75 P CB 0.237 31.933 31.700 -0.006 0.000 0.782 76 D N 0.054 120.464 120.400 0.017 0.000 2.755 76 D HA -0.232 4.408 4.640 -0.001 0.000 0.227 76 D C -0.066 176.249 176.300 0.025 0.000 1.211 76 D CA 0.642 54.664 54.000 0.037 0.000 0.663 76 D CB -1.298 39.524 40.800 0.038 0.000 0.983 76 D HN 0.388 nan 8.370 nan 0.000 0.407 77 D N 0.319 120.727 120.400 0.013 0.000 2.401 77 D HA 0.062 4.702 4.640 -0.001 0.000 0.254 77 D C 1.174 177.495 176.300 0.034 0.000 1.192 77 D CA 0.396 54.407 54.000 0.017 0.000 0.885 77 D CB 1.139 41.945 40.800 0.009 0.000 1.147 77 D HN 0.199 nan 8.370 nan 0.000 0.478 78 S N 4.283 120.003 115.700 0.033 0.000 2.447 78 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 78 S C 1.558 176.185 174.600 0.044 0.000 1.006 78 S CA 0.624 58.847 58.200 0.038 0.000 0.957 78 S CB 0.058 63.278 63.200 0.032 0.000 0.773 78 S HN 0.515 nan 8.310 nan 0.000 0.507 79 R N 0.154 120.681 120.500 0.046 0.000 2.307 79 R HA 0.229 4.569 4.340 -0.001 0.000 0.199 79 R C -0.291 176.046 176.300 0.060 0.000 1.000 79 R CA 0.219 56.353 56.100 0.057 0.000 1.023 79 R CB 0.128 30.464 30.300 0.061 0.000 0.908 79 R HN 0.272 nan 8.270 nan 0.000 0.473 80 V N 1.845 121.788 119.914 0.050 0.000 2.348 80 V HA 0.089 4.209 4.120 -0.001 0.000 0.270 80 V C 1.105 177.213 176.094 0.025 0.000 1.037 80 V CA -0.148 62.174 62.300 0.037 0.000 0.872 80 V CB 1.258 33.110 31.823 0.048 0.000 1.002 80 V HN 0.169 nan 8.190 nan 0.000 0.464 81 I N 3.785 124.328 120.570 -0.045 0.000 2.614 81 I HA 0.193 4.363 4.170 -0.001 0.000 0.258 81 I C 1.026 177.081 176.117 -0.103 0.000 1.189 81 I CA 1.216 62.463 61.300 -0.089 0.000 1.462 81 I CB -0.094 37.779 38.000 -0.213 0.000 1.092 81 I HN 0.717 nan 8.210 nan 0.000 0.442 82 A N -0.076 122.685 122.820 -0.098 0.000 2.601 82 A HA 0.586 4.906 4.320 -0.001 0.000 0.303 82 A C -1.259 176.333 177.584 0.013 0.000 1.004 82 A CA -0.784 51.212 52.037 -0.069 0.000 0.742 82 A CB 0.142 19.049 19.000 -0.155 0.000 1.250 82 A HN 0.451 nan 8.150 nan 0.000 0.406 83 H N -1.102 118.004 119.070 0.060 0.000 3.016 83 H HA 0.850 5.406 4.556 -0.000 0.000 0.362 83 H C 0.129 175.563 175.328 0.177 0.000 1.233 83 H CA -0.320 55.790 56.048 0.103 0.000 1.124 83 H CB 0.956 30.732 29.762 0.023 0.000 1.850 83 H HN 0.954 nan 8.280 nan 0.000 0.549 84 T N -1.098 113.644 114.554 0.313 0.000 2.814 84 T HA 0.423 4.773 4.350 -0.001 0.000 0.284 84 T C 0.192 175.066 174.700 0.289 0.000 0.998 84 T CA -1.093 61.145 62.100 0.229 0.000 0.935 84 T CB 0.829 69.846 68.868 0.247 0.000 1.167 84 T HN 0.596 nan 8.240 nan 0.000 0.545 85 K N -0.365 120.160 120.400 0.209 0.000 2.107 85 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 85 K C -0.455 176.274 176.600 0.215 0.000 1.012 85 K CA -0.770 55.638 56.287 0.202 0.000 0.920 85 K CB 0.401 32.984 32.500 0.138 0.000 1.033 85 K HN 0.426 nan 8.250 nan 0.000 0.478 86 L N 3.080 124.418 121.223 0.191 0.000 2.331 86 L HA 0.359 4.699 4.340 -0.001 0.000 0.278 86 L C -0.707 176.261 176.870 0.163 0.000 1.106 86 L CA 0.256 55.217 54.840 0.201 0.000 0.824 86 L CB 0.118 42.297 42.059 0.201 0.000 1.142 86 L HN 0.534 nan 8.230 nan 0.000 0.443 87 I N 1.493 122.176 120.570 0.188 0.000 2.934 87 I HA 0.958 5.128 4.170 -0.001 0.000 0.306 87 I C 0.035 176.208 176.117 0.093 0.000 1.110 87 I CA -0.614 60.772 61.300 0.143 0.000 1.019 87 I CB 2.009 40.118 38.000 0.182 0.000 1.227 87 I HN 0.569 nan 8.210 nan 0.000 0.434 88 G N 1.311 110.076 108.800 -0.058 0.000 2.820 88 G HA2 0.561 4.520 3.960 -0.001 0.000 0.291 88 G HA3 0.561 4.520 3.960 -0.001 0.000 0.291 88 G C -0.553 173.986 174.900 -0.600 0.000 1.323 88 G CA -0.497 44.384 45.100 -0.365 0.000 1.055 88 G HN 0.991 nan 8.290 nan 0.000 0.520 89 S N -1.394 113.732 115.700 -0.957 0.000 2.558 89 S HA 0.368 4.837 4.470 -0.001 0.000 0.287 89 S C 1.586 176.122 174.600 -0.106 0.000 1.321 89 S CA 0.981 58.917 58.200 -0.438 0.000 1.048 89 S CB 0.674 63.753 63.200 -0.202 0.000 0.844 89 S HN 2.582 nan 8.310 nan 0.000 0.512 90 G N 1.612 110.431 108.800 0.032 0.000 2.328 90 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 90 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 90 G C -0.029 174.894 174.900 0.039 0.000 1.014 90 G CA 0.475 45.595 45.100 0.033 0.000 0.620 90 G HN 0.875 nan 8.290 nan 0.000 0.530 91 E N 0.724 120.947 120.200 0.038 0.000 2.374 91 E HA 0.525 4.874 4.350 -0.001 0.000 0.260 91 E C 0.341 176.994 176.600 0.089 0.000 1.101 91 E CA 0.231 56.662 56.400 0.052 0.000 0.907 91 E CB 0.871 30.595 29.700 0.041 0.000 1.014 91 E HN 0.621 nan 8.360 nan 0.000 0.427 92 K N 0.977 121.419 120.400 0.069 0.000 2.532 92 K HA 0.518 4.837 4.320 -0.001 0.000 0.265 92 K C -1.865 174.768 176.600 0.055 0.000 0.948 92 K CA -0.750 55.578 56.287 0.068 0.000 0.842 92 K CB 2.272 34.797 32.500 0.041 0.000 1.392 92 K HN 0.347 nan 8.250 nan 0.000 0.436 93 D N 0.277 120.706 120.400 0.048 0.000 2.769 93 D HA 0.369 5.009 4.640 -0.001 0.000 0.219 93 D C -1.622 174.673 176.300 -0.008 0.000 1.245 93 D CA -0.187 53.832 54.000 0.031 0.000 0.801 93 D CB 2.587 43.426 40.800 0.066 0.000 1.598 93 D HN 0.559 nan 8.370 nan 0.000 0.485 94 S N 0.528 116.208 115.700 -0.034 0.000 2.621 94 S HA 0.814 5.284 4.470 -0.001 0.000 0.302 94 S C -1.165 173.395 174.600 -0.067 0.000 1.093 94 S CA -0.768 57.383 58.200 -0.083 0.000 1.017 94 S CB 1.969 65.107 63.200 -0.102 0.000 1.077 94 S HN 0.404 nan 8.310 nan 0.000 0.517 95 V N 2.009 121.864 119.914 -0.097 0.000 2.668 95 V HA 0.613 4.733 4.120 -0.001 0.000 0.304 95 V C -1.156 174.942 176.094 0.007 0.000 1.071 95 V CA -0.116 62.164 62.300 -0.033 0.000 0.894 95 V CB 2.086 33.922 31.823 0.022 0.000 1.008 95 V HN 0.923 nan 8.190 nan 0.000 0.425 96 T N 8.011 122.589 114.554 0.040 0.000 2.807 96 T HA 0.788 5.137 4.350 -0.001 0.000 0.279 96 T C -0.854 173.951 174.700 0.175 0.000 0.993 96 T CA -0.119 62.000 62.100 0.032 0.000 0.970 96 T CB 0.952 69.782 68.868 -0.062 0.000 0.950 96 T HN 0.722 nan 8.240 nan 0.000 0.441 97 F N -0.002 119.951 119.950 0.006 0.000 2.629 97 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 97 F C -0.725 175.096 175.800 0.035 0.000 1.081 97 F CA -1.787 56.230 58.000 0.029 0.000 0.954 97 F CB 0.729 39.767 39.000 0.062 0.000 1.337 97 F HN 0.293 nan 8.300 nan 0.000 0.474 98 D N 0.843 121.311 120.400 0.113 0.000 2.295 98 D HA 0.262 4.902 4.640 -0.001 0.000 0.248 98 D C 0.780 177.093 176.300 0.022 0.000 1.154 98 D CA -0.254 53.750 54.000 0.008 0.000 0.857 98 D CB 1.805 42.630 40.800 0.042 0.000 1.117 98 D HN 0.426 nan 8.370 nan 0.000 0.468 99 V N 3.328 123.191 119.914 -0.085 0.000 2.913 99 V HA -0.176 3.943 4.120 -0.001 0.000 0.260 99 V C 2.358 178.457 176.094 0.009 0.000 1.098 99 V CA 1.707 63.973 62.300 -0.056 0.000 1.121 99 V CB -0.780 30.985 31.823 -0.096 0.000 0.714 99 V HN 0.729 nan 8.190 nan 0.000 0.487 100 S N 0.277 115.987 115.700 0.015 0.000 2.419 100 S HA -0.234 4.236 4.470 -0.001 0.000 0.233 100 S C 1.914 176.544 174.600 0.051 0.000 1.016 100 S CA 1.354 59.572 58.200 0.030 0.000 0.974 100 S CB -0.316 62.899 63.200 0.025 0.000 0.786 100 S HN 0.531 nan 8.310 nan 0.000 0.492 101 K N 0.628 121.069 120.400 0.068 0.000 2.283 101 K HA 0.220 4.539 4.320 -0.001 0.000 0.202 101 K C 0.188 176.812 176.600 0.041 0.000 1.048 101 K CA 0.457 56.785 56.287 0.070 0.000 0.948 101 K CB -0.311 32.249 32.500 0.101 0.000 0.742 101 K HN 0.473 nan 8.250 nan 0.000 0.458 102 L N 2.108 123.349 121.223 0.030 0.000 2.290 102 L HA 0.145 4.484 4.340 -0.001 0.000 0.284 102 L C 0.364 177.332 176.870 0.164 0.000 1.078 102 L CA -0.601 54.248 54.840 0.014 0.000 0.815 102 L CB 0.723 42.767 42.059 -0.026 0.000 1.162 102 L HN -0.043 nan 8.230 nan 0.000 0.435 103 K N 1.934 122.516 120.400 0.303 0.000 2.117 103 K HA 0.279 4.599 4.320 -0.001 0.000 0.240 103 K C -0.310 176.399 176.600 0.181 0.000 1.031 103 K CA -0.704 55.705 56.287 0.203 0.000 0.909 103 K CB 0.926 33.528 32.500 0.170 0.000 1.097 103 K HN 0.391 nan 8.250 nan 0.000 0.492 104 E N -0.738 119.521 120.200 0.098 0.000 2.301 104 E HA 0.303 4.653 4.350 -0.001 0.000 0.275 104 E C 0.820 177.441 176.600 0.034 0.000 1.030 104 E CA 1.063 57.503 56.400 0.066 0.000 0.852 104 E CB 0.683 30.409 29.700 0.043 0.000 1.060 104 E HN 0.668 nan 8.360 nan 0.000 0.401 105 G N 3.380 112.194 108.800 0.024 0.000 2.674 105 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.236 105 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.236 105 G C 0.500 175.365 174.900 -0.058 0.000 1.178 105 G CA 0.680 45.775 45.100 -0.009 0.000 0.721 105 G HN 0.672 nan 8.290 nan 0.000 0.515 106 E N 1.428 121.566 120.200 -0.104 0.000 2.636 106 E HA 0.189 4.538 4.350 -0.001 0.000 0.278 106 E C 0.372 176.724 176.600 -0.412 0.000 1.064 106 E CA 1.044 57.279 56.400 -0.275 0.000 1.011 106 E CB 0.065 29.545 29.700 -0.368 0.000 1.029 106 E HN 0.610 nan 8.360 nan 0.000 0.463 107 Q N 1.655 121.167 119.800 -0.480 0.000 2.333 107 Q HA 0.356 4.695 4.340 -0.001 0.000 0.265 107 Q C -1.435 174.275 176.000 -0.484 0.000 0.989 107 Q CA -0.603 54.982 55.803 -0.363 0.000 0.842 107 Q CB 1.044 29.680 28.738 -0.170 0.000 1.262 107 Q HN 0.455 nan 8.270 nan 0.000 0.451 108 Y N 2.009 122.327 120.300 0.030 0.000 2.364 108 Y HA 0.488 5.038 4.550 -0.001 0.000 0.340 108 Y C -0.198 175.727 175.900 0.042 0.000 0.975 108 Y CA -0.944 57.175 58.100 0.031 0.000 1.089 108 Y CB 1.292 39.770 38.460 0.030 0.000 1.192 108 Y HN 0.373 nan 8.280 nan 0.000 0.454 109 M N 5.106 124.822 119.600 0.193 0.000 2.294 109 M HA 0.364 4.843 4.480 -0.001 0.000 0.335 109 M C -0.821 175.513 176.300 0.056 0.000 1.079 109 M CA -0.895 54.471 55.300 0.111 0.000 0.982 109 M CB 1.088 33.762 32.600 0.124 0.000 1.651 109 M HN 0.646 nan 8.290 nan 0.000 0.437 110 F N 2.428 122.309 119.950 -0.115 0.000 2.379 110 F HA 0.898 5.425 4.527 -0.001 0.000 0.332 110 F C -0.753 174.919 175.800 -0.214 0.000 1.096 110 F CA -1.009 56.656 58.000 -0.558 0.000 1.105 110 F CB 0.590 39.216 39.000 -0.623 0.000 1.189 110 F HN 0.535 nan 8.300 nan 0.000 0.515 111 F N 0.399 120.247 119.950 -0.169 0.000 2.807 111 F HA 0.544 5.071 4.527 -0.000 0.000 0.316 111 F C -1.648 174.266 175.800 0.191 0.000 1.162 111 F CA -1.912 56.125 58.000 0.062 0.000 0.910 111 F CB 0.542 39.519 39.000 -0.037 0.000 1.314 111 F HN 0.843 nan 8.300 nan 0.000 0.454 112 C N 1.662 121.288 119.300 0.543 0.000 2.351 112 C HA 0.635 5.095 4.460 -0.001 0.000 0.326 112 C C 1.301 176.483 174.990 0.319 0.000 1.272 112 C CA 0.586 59.839 59.018 0.390 0.000 1.650 112 C CB 0.629 28.527 27.740 0.264 0.000 2.257 112 C HN 1.047 nan 8.230 nan 0.000 0.505 113 T N 1.387 116.094 114.554 0.253 0.000 3.107 113 T HA 0.065 4.415 4.350 -0.001 0.000 0.249 113 T C 0.669 175.326 174.700 -0.071 0.000 1.096 113 T CA -0.030 62.163 62.100 0.155 0.000 1.012 113 T CB -0.493 68.499 68.868 0.207 0.000 0.977 113 T HN 0.783 nan 8.240 nan 0.000 0.527 114 N N 3.267 121.830 118.700 -0.228 0.000 2.412 114 N HA 0.069 4.808 4.740 -0.001 0.000 0.254 114 N C -2.681 172.451 175.510 -0.630 0.000 1.232 114 N CA -1.027 51.585 53.050 -0.730 0.000 0.880 114 N CB 0.693 38.626 38.487 -0.923 0.000 1.076 114 N HN 0.081 nan 8.380 nan 0.000 0.458 115 P HA -0.029 nan 4.420 nan 0.000 0.261 115 P C 0.642 177.857 177.300 -0.141 0.000 1.165 115 P CA 0.877 63.789 63.100 -0.313 0.000 0.759 115 P CB 0.161 31.693 31.700 -0.279 0.000 0.772 116 G N 2.163 110.956 108.800 -0.013 0.000 2.245 116 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.264 116 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.264 116 G C 1.012 176.022 174.900 0.183 0.000 0.985 116 G CA 0.357 45.513 45.100 0.094 0.000 0.625 116 G HN 0.713 nan 8.290 nan 0.000 0.536 117 H N 0.074 119.104 119.070 -0.067 0.000 2.520 117 H HA 0.128 4.683 4.556 -0.001 0.000 0.279 117 H C 2.818 178.114 175.328 -0.054 0.000 0.990 117 H CA 1.041 57.057 56.048 -0.053 0.000 1.288 117 H CB 0.278 30.022 29.762 -0.029 0.000 1.446 117 H HN 0.576 nan 8.280 nan 0.000 0.538 118 S N 1.151 116.896 115.700 0.075 0.000 2.428 118 S HA -0.056 4.414 4.470 -0.001 0.000 0.230 118 S C 2.296 176.882 174.600 -0.022 0.000 1.014 118 S CA 0.632 58.848 58.200 0.026 0.000 0.957 118 S CB -0.057 63.103 63.200 -0.066 0.000 0.784 118 S HN 0.390 nan 8.310 nan 0.000 0.499 119 A N 1.242 124.043 122.820 -0.032 0.000 1.902 119 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 119 A C 2.202 179.764 177.584 -0.036 0.000 1.181 119 A CA 1.631 53.641 52.037 -0.045 0.000 0.623 119 A CB -0.672 18.304 19.000 -0.040 0.000 0.818 119 A HN 0.601 nan 8.150 nan 0.000 0.443 120 L N -1.396 119.806 121.223 -0.035 0.000 2.286 120 L HA 0.330 4.670 4.340 -0.001 0.000 0.203 120 L C 1.258 178.112 176.870 -0.026 0.000 1.068 120 L CA 0.841 55.657 54.840 -0.039 0.000 0.811 120 L CB -0.195 41.825 42.059 -0.065 0.000 0.989 120 L HN 0.301 nan 8.230 nan 0.000 0.467 121 M N 2.550 122.125 119.600 -0.042 0.000 3.436 121 M HA 0.168 4.648 4.480 -0.001 0.000 0.240 121 M C -0.505 175.912 176.300 0.194 0.000 1.469 121 M CA 0.287 55.568 55.300 -0.032 0.000 1.622 121 M CB -0.626 31.793 32.600 -0.302 0.000 1.098 121 M HN 0.172 nan 8.290 nan 0.000 0.568 122 K N -0.060 120.415 120.400 0.125 0.000 2.509 122 K HA 0.950 5.269 4.320 -0.001 0.000 0.266 122 K C -0.815 175.566 176.600 -0.365 0.000 0.987 122 K CA -0.960 55.304 56.287 -0.038 0.000 0.868 122 K CB 2.411 34.882 32.500 -0.048 0.000 1.421 122 K HN 0.303 nan 8.250 nan 0.000 0.444 123 G N 0.170 108.451 108.800 -0.866 0.000 2.506 123 G HA2 0.423 4.382 3.960 -0.001 0.000 0.292 123 G HA3 0.423 4.382 3.960 -0.001 0.000 0.292 123 G C -1.247 173.192 174.900 -0.769 0.000 1.425 123 G CA -0.517 43.950 45.100 -1.056 0.000 0.788 123 G HN 0.816 nan 8.290 nan 0.000 0.490 124 T N -1.861 112.591 114.554 -0.170 0.000 2.934 124 T HA 0.744 5.093 4.350 -0.001 0.000 0.283 124 T C -0.338 174.588 174.700 0.377 0.000 1.005 124 T CA -0.636 61.519 62.100 0.090 0.000 1.041 124 T CB 1.843 70.761 68.868 0.082 0.000 1.042 124 T HN 0.996 nan 8.240 nan 0.000 0.505 125 L N 1.195 122.616 121.223 0.330 0.000 2.410 125 L HA 0.733 5.073 4.340 -0.001 0.000 0.270 125 L C -1.080 175.936 176.870 0.243 0.000 0.983 125 L CA -0.179 54.848 54.840 0.311 0.000 0.822 125 L CB 2.196 44.443 42.059 0.313 0.000 1.285 125 L HN 0.977 nan 8.230 nan 0.000 0.409 126 T N 4.944 119.586 114.554 0.147 0.000 2.956 126 T HA 0.386 4.736 4.350 -0.001 0.000 0.312 126 T C -0.650 174.085 174.700 0.059 0.000 1.151 126 T CA -0.506 61.670 62.100 0.127 0.000 1.024 126 T CB 1.737 70.658 68.868 0.089 0.000 1.140 126 T HN 0.434 nan 8.240 nan 0.000 0.473 127 L N 3.775 125.043 121.223 0.076 0.000 2.385 127 L HA 0.290 4.629 4.340 -0.001 0.000 0.285 127 L C 1.005 177.886 176.870 0.018 0.000 1.125 127 L CA -0.432 54.428 54.840 0.032 0.000 0.890 127 L CB 0.080 42.179 42.059 0.066 0.000 1.251 127 L HN 0.622 nan 8.230 nan 0.000 0.445 128 K N 0.000 120.398 120.400 -0.004 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.288 56.287 0.001 0.000 0.838 128 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543