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 1e5y_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL 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 0.000 177.535 177.584 -0.082 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.914 19.000 -0.144 0.000 0.831 2 E N -0.162 119.985 120.200 -0.088 0.000 2.175 2 E HA 0.561 4.912 4.350 0.001 0.000 0.278 2 E C 0.071 176.601 176.600 -0.116 0.000 0.969 2 E CA 0.653 57.016 56.400 -0.063 0.000 0.796 2 E CB 0.690 30.361 29.700 -0.050 0.000 1.104 2 E HN 1.442 nan 8.360 nan 0.000 0.395 3 c N 3.417 121.972 118.600 -0.074 0.000 4.268 3 c HA -0.103 4.467 4.570 0.001 0.000 0.299 3 c C -0.032 173.675 174.090 -0.638 0.000 1.429 3 c CA 0.843 57.084 56.329 -0.147 0.000 2.018 3 c CB -3.352 39.105 42.510 -0.090 0.000 1.277 3 c HN 0.700 nan 8.230 nan 0.000 0.767 4 S N -2.839 112.371 115.700 -0.818 0.000 2.595 4 S HA 0.798 5.268 4.470 0.001 0.000 0.270 4 S C -1.156 173.049 174.600 -0.658 0.000 1.145 4 S CA -0.308 57.307 58.200 -0.975 0.000 0.825 4 S CB 2.000 64.882 63.200 -0.530 0.000 1.107 4 S HN 1.411 nan 8.310 nan 0.000 0.461 5 V N 0.432 120.007 119.914 -0.565 0.000 3.012 5 V HA 0.641 4.762 4.120 0.001 0.000 0.307 5 V C -2.153 173.763 176.094 -0.298 0.000 1.166 5 V CA -0.623 61.498 62.300 -0.299 0.000 0.974 5 V CB 2.354 34.085 31.823 -0.154 0.000 1.040 5 V HN 1.063 nan 8.190 nan 0.000 0.428 6 D N 4.609 124.885 120.400 -0.206 0.000 2.256 6 D HA 0.670 5.311 4.640 0.001 0.000 0.240 6 D C -0.576 175.631 176.300 -0.156 0.000 1.062 6 D CA 0.118 54.012 54.000 -0.177 0.000 0.832 6 D CB 2.164 42.894 40.800 -0.117 0.000 1.135 6 D HN 0.651 nan 8.370 nan 0.000 0.484 7 I N 0.678 121.150 120.570 -0.163 0.000 2.769 7 I HA 0.353 4.523 4.170 0.001 0.000 0.298 7 I C -1.604 174.516 176.117 0.005 0.000 1.128 7 I CA -0.589 60.644 61.300 -0.112 0.000 1.031 7 I CB 1.717 39.545 38.000 -0.286 0.000 1.235 7 I HN 0.233 nan 8.210 nan 0.000 0.423 8 Q N 4.406 124.262 119.800 0.093 0.000 2.353 8 Q HA 0.584 4.924 4.340 0.001 0.000 0.268 8 Q C -0.683 175.436 176.000 0.200 0.000 1.045 8 Q CA -0.898 54.986 55.803 0.136 0.000 0.811 8 Q CB 2.333 31.127 28.738 0.093 0.000 1.305 8 Q HN 0.820 nan 8.270 nan 0.000 0.447 9 G N 1.932 110.803 108.800 0.118 0.000 2.422 9 G HA2 0.398 4.359 3.960 0.001 0.000 0.317 9 G HA3 0.398 4.359 3.960 0.001 0.000 0.317 9 G C -0.504 174.225 174.900 -0.284 0.000 1.210 9 G CA -0.406 44.545 45.100 -0.249 0.000 0.930 9 G HN 0.638 nan 8.290 nan 0.000 0.468 10 N N 0.631 119.180 118.700 -0.253 0.000 2.681 10 N HA 0.274 5.015 4.740 0.001 0.000 0.311 10 N C 0.048 175.552 175.510 -0.011 0.000 1.303 10 N CA -0.893 52.114 53.050 -0.072 0.000 0.926 10 N CB 0.809 39.285 38.487 -0.018 0.000 1.136 10 N HN 0.145 nan 8.380 nan 0.000 0.592 11 D N -1.123 119.319 120.400 0.070 0.000 2.340 11 D HA 0.016 4.656 4.640 0.001 0.000 0.220 11 D C 0.154 176.450 176.300 -0.007 0.000 1.039 11 D CA 0.571 54.618 54.000 0.078 0.000 0.866 11 D CB 0.052 40.906 40.800 0.089 0.000 0.913 11 D HN 0.499 nan 8.370 nan 0.000 0.523 12 Q N -0.295 119.476 119.800 -0.048 0.000 2.188 12 Q HA 0.238 4.578 4.340 0.001 0.000 0.212 12 Q C 0.123 176.033 176.000 -0.150 0.000 0.846 12 Q CA -0.227 55.530 55.803 -0.077 0.000 0.989 12 Q CB 0.481 29.186 28.738 -0.054 0.000 1.114 12 Q HN 0.200 nan 8.270 nan 0.000 0.488 13 M N 0.845 120.310 119.600 -0.226 0.000 2.353 13 M HA -0.258 4.223 4.480 0.001 0.000 0.202 13 M C -0.983 175.089 176.300 -0.381 0.000 0.434 13 M CA 1.000 56.059 55.300 -0.402 0.000 0.477 13 M CB -1.589 30.735 32.600 -0.460 0.000 1.592 13 M HN 0.197 nan 8.290 nan 0.000 0.895 14 Q N -0.480 119.107 119.800 -0.355 0.000 2.372 14 Q HA 0.720 5.061 4.340 0.001 0.000 0.273 14 Q C -0.944 174.916 176.000 -0.233 0.000 1.078 14 Q CA -0.822 54.839 55.803 -0.236 0.000 0.806 14 Q CB 2.126 30.808 28.738 -0.094 0.000 1.332 14 Q HN 0.177 nan 8.270 nan 0.000 0.435 15 F N 1.957 121.869 119.950 -0.065 0.000 2.379 15 F HA 0.177 4.704 4.527 0.001 0.000 0.332 15 F C 1.365 177.191 175.800 0.043 0.000 1.096 15 F CA -1.038 56.971 58.000 0.015 0.000 1.105 15 F CB 0.824 39.941 39.000 0.194 0.000 1.189 15 F HN 0.580 nan 8.300 nan 0.000 0.515 16 N N -0.058 118.799 118.700 0.261 0.000 2.370 16 N HA -0.012 4.729 4.740 0.001 0.000 0.198 16 N C -0.133 175.465 175.510 0.146 0.000 1.156 16 N CA 0.278 53.418 53.050 0.150 0.000 0.839 16 N CB 0.277 38.821 38.487 0.095 0.000 0.989 16 N HN 0.535 nan 8.380 nan 0.000 0.468 17 T N -0.553 114.128 114.554 0.212 0.000 2.885 17 T HA 0.391 4.742 4.350 0.001 0.000 0.322 17 T C -1.115 173.789 174.700 0.339 0.000 1.387 17 T CA -0.757 61.465 62.100 0.204 0.000 1.041 17 T CB 0.622 69.571 68.868 0.135 0.000 1.287 17 T HN 0.273 nan 8.240 nan 0.000 0.491 18 N N 1.201 120.069 118.700 0.281 0.000 2.170 18 N HA 0.570 5.311 4.740 0.001 0.000 0.222 18 N C -0.439 175.226 175.510 0.258 0.000 1.218 18 N CA -0.588 52.613 53.050 0.252 0.000 0.889 18 N CB 1.513 40.068 38.487 0.114 0.000 1.083 18 N HN 0.661 nan 8.380 nan 0.000 0.520 19 A N 0.804 123.825 122.820 0.333 0.000 2.517 19 A HA 0.690 5.011 4.320 0.001 0.000 0.297 19 A C -1.550 176.199 177.584 0.275 0.000 1.050 19 A CA -0.516 51.696 52.037 0.291 0.000 0.694 19 A CB 1.196 20.293 19.000 0.162 0.000 1.277 19 A HN 0.140 nan 8.150 nan 0.000 0.400 20 I N 1.694 122.436 120.570 0.286 0.000 2.608 20 I HA 0.578 4.748 4.170 0.001 0.000 0.295 20 I C -0.028 176.159 176.117 0.117 0.000 1.049 20 I CA -0.565 60.840 61.300 0.174 0.000 1.063 20 I CB 2.890 40.983 38.000 0.155 0.000 1.248 20 I HN 0.767 nan 8.210 nan 0.000 0.424 21 T N 2.379 116.971 114.554 0.064 0.000 2.863 21 T HA 0.733 5.083 4.350 0.001 0.000 0.285 21 T C -0.673 173.968 174.700 -0.098 0.000 1.009 21 T CA -0.785 61.321 62.100 0.009 0.000 0.989 21 T CB 1.980 70.871 68.868 0.037 0.000 1.004 21 T HN 0.182 nan 8.240 nan 0.000 0.455 22 V N 2.454 122.245 119.914 -0.206 0.000 2.448 22 V HA 0.377 4.497 4.120 0.001 0.000 0.295 22 V C -0.223 175.794 176.094 -0.128 0.000 1.025 22 V CA -0.847 61.217 62.300 -0.393 0.000 0.859 22 V CB 1.599 33.034 31.823 -0.647 0.000 0.988 22 V HN 1.035 nan 8.190 nan 0.000 0.431 23 D N 3.792 124.175 120.400 -0.028 0.000 2.383 23 D HA 0.046 4.687 4.640 0.001 0.000 0.252 23 D C 1.043 177.337 176.300 -0.009 0.000 1.166 23 D CA 0.189 54.192 54.000 0.006 0.000 0.879 23 D CB 1.154 41.978 40.800 0.041 0.000 1.164 23 D HN 0.562 nan 8.370 nan 0.000 0.462 24 K N 1.886 122.282 120.400 -0.007 0.000 2.280 24 K HA -0.094 4.227 4.320 0.001 0.000 0.202 24 K C 1.325 177.925 176.600 0.000 0.000 1.047 24 K CA 0.665 56.949 56.287 -0.005 0.000 0.942 24 K CB 0.209 32.712 32.500 0.005 0.000 0.739 24 K HN 0.312 nan 8.250 nan 0.000 0.457 25 S N 0.291 115.993 115.700 0.004 0.000 2.481 25 S HA -0.036 4.434 4.470 0.001 0.000 0.231 25 S C 0.748 175.349 174.600 0.002 0.000 0.996 25 S CA 0.184 58.386 58.200 0.004 0.000 0.942 25 S CB -0.211 62.991 63.200 0.005 0.000 0.768 25 S HN 0.298 nan 8.310 nan 0.000 0.520 26 c N 3.135 121.740 118.600 0.007 0.000 2.629 26 c HA 0.206 4.777 4.570 0.001 0.000 0.410 26 c C 1.936 176.018 174.090 -0.012 0.000 1.339 26 c CA -0.648 55.685 56.329 0.007 0.000 1.810 26 c CB 0.189 42.733 42.510 0.057 0.000 2.549 26 c HN 0.513 nan 8.230 nan 0.000 0.589 27 K N 1.724 122.111 120.400 -0.022 0.000 2.116 27 K HA -0.019 4.302 4.320 0.001 0.000 0.203 27 K C 0.583 177.155 176.600 -0.047 0.000 1.052 27 K CA 1.290 57.561 56.287 -0.026 0.000 0.952 27 K CB 0.206 32.692 32.500 -0.024 0.000 0.729 27 K HN 0.763 nan 8.250 nan 0.000 0.446 28 Q N -1.096 118.660 119.800 -0.073 0.000 2.484 28 Q HA 0.376 4.717 4.340 0.001 0.000 0.285 28 Q C -1.772 174.129 176.000 -0.163 0.000 1.097 28 Q CA -0.901 54.821 55.803 -0.134 0.000 0.802 28 Q CB 2.210 30.878 28.738 -0.117 0.000 1.444 28 Q HN 0.045 nan 8.270 nan 0.000 0.429 29 F N 0.007 119.602 119.950 -0.592 0.000 2.569 29 F HA 0.474 5.002 4.527 0.001 0.000 0.312 29 F C -1.108 174.348 175.800 -0.574 0.000 1.109 29 F CA -0.234 57.398 58.000 -0.613 0.000 0.919 29 F CB 2.151 40.662 39.000 -0.814 0.000 1.211 29 F HN 0.336 nan 8.300 nan 0.000 0.446 30 T N 5.030 119.124 114.554 -0.767 0.000 2.823 30 T HA 0.626 4.976 4.350 0.001 0.000 0.279 30 T C -1.063 173.267 174.700 -0.616 0.000 0.998 30 T CA -0.572 61.217 62.100 -0.518 0.000 0.994 30 T CB 1.686 70.318 68.868 -0.393 0.000 0.960 30 T HN 0.342 nan 8.240 nan 0.000 0.448 31 V N 4.289 123.938 119.914 -0.442 0.000 2.459 31 V HA 0.439 4.559 4.120 0.001 0.000 0.295 31 V C -0.347 175.493 176.094 -0.422 0.000 1.029 31 V CA -0.994 60.958 62.300 -0.581 0.000 0.874 31 V CB 1.630 32.817 31.823 -1.060 0.000 0.985 31 V HN 0.791 nan 8.190 nan 0.000 0.438 32 N N 4.390 122.874 118.700 -0.361 0.000 2.511 32 N HA 0.425 5.166 4.740 0.001 0.000 0.249 32 N C -1.023 174.373 175.510 -0.190 0.000 0.971 32 N CA -0.400 52.515 53.050 -0.226 0.000 0.938 32 N CB 2.353 40.729 38.487 -0.185 0.000 1.131 32 N HN 0.503 nan 8.380 nan 0.000 0.505 33 L N 2.367 123.519 121.223 -0.119 0.000 2.295 33 L HA 0.493 4.834 4.340 0.001 0.000 0.285 33 L C 0.048 176.951 176.870 0.055 0.000 1.035 33 L CA -0.125 54.703 54.840 -0.020 0.000 0.806 33 L CB 0.989 43.086 42.059 0.063 0.000 1.214 33 L HN 0.523 nan 8.230 nan 0.000 0.426 34 S N 2.569 118.324 115.700 0.092 0.000 2.632 34 S HA 0.568 5.038 4.470 0.001 0.000 0.289 34 S C -1.029 173.706 174.600 0.226 0.000 1.115 34 S CA -0.707 57.570 58.200 0.127 0.000 0.889 34 S CB 1.546 64.791 63.200 0.075 0.000 1.116 34 S HN 0.743 nan 8.310 nan 0.000 0.486 35 H N 2.124 121.259 119.070 0.107 0.000 2.866 35 H HA 0.516 5.073 4.556 0.001 0.000 0.287 35 H C -3.002 172.377 175.328 0.085 0.000 1.106 35 H CA -2.169 53.962 56.048 0.138 0.000 1.396 35 H CB 1.124 30.982 29.762 0.160 0.000 1.469 35 H HN 0.464 nan 8.280 nan 0.000 0.500 36 P HA 0.361 nan 4.420 nan 0.000 0.269 36 P C 0.441 177.887 177.300 0.244 0.000 1.215 36 P CA 0.836 64.046 63.100 0.184 0.000 0.780 36 P CB 1.303 33.074 31.700 0.117 0.000 0.898 37 G N 2.091 110.964 108.800 0.121 0.000 2.343 37 G HA2 -0.117 3.844 3.960 0.001 0.000 0.562 37 G HA3 -0.117 3.844 3.960 0.001 0.000 0.562 37 G C -0.333 174.579 174.900 0.020 0.000 1.269 37 G CA -0.298 44.861 45.100 0.098 0.000 1.011 37 G HN 0.480 nan 8.290 nan 0.000 0.498 38 N N -0.895 117.809 118.700 0.007 0.000 2.143 38 N HA 0.319 5.060 4.740 0.001 0.000 0.222 38 N C 0.239 175.723 175.510 -0.043 0.000 1.264 38 N CA -0.238 52.796 53.050 -0.025 0.000 0.897 38 N CB 0.924 39.407 38.487 -0.007 0.000 1.092 38 N HN 0.429 nan 8.380 nan 0.000 0.516 39 L N 2.388 123.589 121.223 -0.038 0.000 2.350 39 L HA 0.449 4.789 4.340 0.001 0.000 0.275 39 L C -1.969 174.841 176.870 -0.099 0.000 1.099 39 L CA -1.783 53.034 54.840 -0.037 0.000 0.808 39 L CB 0.881 42.945 42.059 0.008 0.000 1.149 39 L HN -0.084 nan 8.230 nan 0.000 0.442 40 P HA 0.042 nan 4.420 nan 0.000 0.274 40 P C -0.077 177.201 177.300 -0.037 0.000 1.256 40 P CA -0.551 62.516 63.100 -0.055 0.000 0.795 40 P CB 0.972 32.663 31.700 -0.015 0.000 1.038 41 K N 1.384 121.779 120.400 -0.009 0.000 2.097 41 K HA -0.173 4.148 4.320 0.001 0.000 0.206 41 K C 1.581 178.273 176.600 0.153 0.000 1.049 41 K CA 1.803 58.120 56.287 0.050 0.000 0.933 41 K CB -0.381 32.164 32.500 0.075 0.000 0.717 41 K HN 0.471 nan 8.250 nan 0.000 0.442 42 N N 0.336 119.131 118.700 0.159 0.000 2.381 42 N HA -0.113 4.627 4.740 0.001 0.000 0.182 42 N C 1.590 177.291 175.510 0.320 0.000 1.025 42 N CA 1.181 54.382 53.050 0.252 0.000 0.888 42 N CB -0.272 38.305 38.487 0.150 0.000 0.965 42 N HN 0.049 nan 8.380 nan 0.000 0.438 43 V N -0.434 119.569 119.914 0.148 0.000 2.672 43 V HA 0.188 4.308 4.120 0.001 0.000 0.242 43 V C 1.109 177.112 176.094 -0.152 0.000 1.059 43 V CA 0.889 63.240 62.300 0.085 0.000 1.081 43 V CB -0.216 31.632 31.823 0.041 0.000 0.752 43 V HN 0.262 nan 8.190 nan 0.000 0.472 44 M N 0.869 120.314 119.600 -0.259 0.000 3.404 44 M HA 0.523 5.003 4.480 0.001 0.000 0.398 44 M C 0.249 176.244 176.300 -0.509 0.000 1.599 44 M CA -0.402 54.648 55.300 -0.416 0.000 0.696 44 M CB 0.272 32.798 32.600 -0.124 0.000 1.427 44 M HN 0.150 nan 8.290 nan 0.000 0.502 45 G N 0.485 108.951 108.800 -0.557 0.000 2.544 45 G HA2 0.433 4.393 3.960 0.001 0.000 0.242 45 G HA3 0.433 4.393 3.960 0.001 0.000 0.242 45 G C -0.888 173.835 174.900 -0.296 0.000 1.247 45 G CA -0.052 44.937 45.100 -0.185 0.000 0.840 45 G HN 0.605 nan 8.290 nan 0.000 0.578 46 H N 0.228 119.422 119.070 0.206 0.000 2.806 46 H HA 0.390 4.947 4.556 0.001 0.000 0.367 46 H C -0.255 175.244 175.328 0.284 0.000 1.136 46 H CA -0.869 55.296 56.048 0.196 0.000 1.178 46 H CB 2.324 32.128 29.762 0.069 0.000 1.718 46 H HN 0.699 nan 8.280 nan 0.000 0.540 47 N N 0.290 119.264 118.700 0.457 0.000 2.629 47 N HA 0.284 5.025 4.740 0.001 0.000 0.279 47 N C -1.541 174.289 175.510 0.532 0.000 1.344 47 N CA -0.981 52.325 53.050 0.426 0.000 0.789 47 N CB 1.860 40.552 38.487 0.341 0.000 1.508 47 N HN 0.620 nan 8.380 nan 0.000 0.516 48 W N 0.812 122.263 121.300 0.251 0.000 2.619 48 W HA 0.710 5.370 4.660 0.001 0.000 0.327 48 W C -1.917 174.620 176.519 0.030 0.000 1.027 48 W CA -0.531 56.913 57.345 0.165 0.000 1.233 48 W CB 1.226 30.700 29.460 0.024 0.000 1.370 48 W HN 0.365 nan 8.180 nan 0.000 0.453 49 V N 7.204 126.770 119.914 -0.581 0.000 2.735 49 V HA 0.524 4.644 4.120 0.001 0.000 0.310 49 V C -1.101 174.269 176.094 -1.207 0.000 1.061 49 V CA -1.065 60.825 62.300 -0.684 0.000 0.913 49 V CB 1.612 33.023 31.823 -0.686 0.000 1.005 49 V HN 0.438 nan 8.190 nan 0.000 0.428 50 L N 4.155 124.893 121.223 -0.807 0.000 2.341 50 L HA 0.919 5.259 4.340 0.001 0.000 0.278 50 L C -0.014 176.715 176.870 -0.236 0.000 1.005 50 L CA 0.516 54.978 54.840 -0.631 0.000 0.818 50 L CB 1.889 43.590 42.059 -0.595 0.000 1.259 50 L HN 0.959 nan 8.230 nan 0.000 0.418 51 S N 0.796 116.502 115.700 0.009 0.000 2.688 51 S HA 0.701 5.171 4.470 0.001 0.000 0.275 51 S C -0.389 174.355 174.600 0.241 0.000 1.175 51 S CA -0.228 58.064 58.200 0.154 0.000 0.818 51 S CB 0.996 64.342 63.200 0.243 0.000 1.157 51 S HN 0.840 nan 8.310 nan 0.000 0.482 52 T N -1.120 113.546 114.554 0.186 0.000 2.856 52 T HA 0.547 4.898 4.350 0.001 0.000 0.306 52 T C 1.639 176.348 174.700 0.015 0.000 1.062 52 T CA -0.188 61.938 62.100 0.044 0.000 1.083 52 T CB 0.381 69.223 68.868 -0.043 0.000 0.984 52 T HN 1.342 nan 8.240 nan 0.000 0.542 53 A N 1.688 124.472 122.820 -0.061 0.000 1.978 53 A HA 0.108 4.428 4.320 0.001 0.000 0.220 53 A C 2.598 180.142 177.584 -0.066 0.000 1.170 53 A CA 1.781 53.784 52.037 -0.056 0.000 0.636 53 A CB -1.436 17.514 19.000 -0.082 0.000 0.810 53 A HN 1.260 nan 8.150 nan 0.000 0.448 54 A N -0.773 122.007 122.820 -0.066 0.000 2.066 54 A HA -0.052 4.269 4.320 0.001 0.000 0.218 54 A C 1.506 179.063 177.584 -0.046 0.000 1.157 54 A CA 1.557 53.560 52.037 -0.057 0.000 0.670 54 A CB -0.241 18.728 19.000 -0.052 0.000 0.804 54 A HN 0.414 nan 8.150 nan 0.000 0.453 55 D N -1.192 119.194 120.400 -0.023 0.000 2.350 55 D HA 0.029 4.670 4.640 0.001 0.000 0.213 55 D C 1.678 177.959 176.300 -0.031 0.000 1.031 55 D CA 0.286 54.281 54.000 -0.007 0.000 0.861 55 D CB -0.072 40.751 40.800 0.037 0.000 0.926 55 D HN 0.530 nan 8.370 nan 0.000 0.520 56 M N 0.293 119.836 119.600 -0.095 0.000 2.080 56 M HA -0.272 4.209 4.480 0.001 0.000 0.260 56 M C 1.999 178.078 176.300 -0.368 0.000 1.068 56 M CA 1.627 56.731 55.300 -0.326 0.000 1.109 56 M CB 0.195 32.525 32.600 -0.450 0.000 1.342 56 M HN -0.188 nan 8.290 nan 0.000 0.405 57 Q N 0.170 119.828 119.800 -0.238 0.000 2.119 57 Q HA -0.028 4.312 4.340 0.001 0.000 0.201 57 Q C 1.871 177.800 176.000 -0.119 0.000 0.972 57 Q CA 2.123 57.815 55.803 -0.186 0.000 0.847 57 Q CB -0.874 27.785 28.738 -0.133 0.000 0.903 57 Q HN 0.674 nan 8.270 nan 0.000 0.433 58 G N -0.793 107.959 108.800 -0.079 0.000 2.408 58 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 58 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 58 G C 1.432 176.319 174.900 -0.022 0.000 1.150 58 G CA 0.921 45.996 45.100 -0.041 0.000 0.776 58 G HN 0.300 nan 8.290 nan 0.000 0.542 59 V N 0.453 120.363 119.914 -0.008 0.000 2.295 59 V HA -0.163 3.958 4.120 0.001 0.000 0.246 59 V C 3.001 179.127 176.094 0.053 0.000 1.049 59 V CA 1.443 63.779 62.300 0.061 0.000 1.024 59 V CB -0.366 31.569 31.823 0.187 0.000 0.648 59 V HN 0.240 nan 8.190 nan 0.000 0.447 60 V N -0.147 119.745 119.914 -0.038 0.000 2.295 60 V HA -0.275 3.845 4.120 0.001 0.000 0.246 60 V C 2.590 178.670 176.094 -0.022 0.000 1.049 60 V CA 2.701 64.979 62.300 -0.037 0.000 1.024 60 V CB -0.906 30.814 31.823 -0.171 0.000 0.648 60 V HN 0.621 nan 8.190 nan 0.000 0.447 61 T N -0.313 114.217 114.554 -0.041 0.000 2.674 61 T HA -0.194 4.156 4.350 0.001 0.000 0.265 61 T C 1.621 176.318 174.700 -0.005 0.000 1.039 61 T CA 1.751 63.835 62.100 -0.027 0.000 1.150 61 T CB -0.393 68.455 68.868 -0.034 0.000 0.864 61 T HN 0.479 nan 8.240 nan 0.000 0.427 62 D N 0.680 121.081 120.400 0.002 0.000 2.264 62 D HA 0.018 4.658 4.640 0.001 0.000 0.208 62 D C 2.274 178.590 176.300 0.027 0.000 0.966 62 D CA 0.817 54.824 54.000 0.011 0.000 0.864 62 D CB -0.597 40.209 40.800 0.009 0.000 0.933 62 D HN 0.487 nan 8.370 nan 0.000 0.499 63 G N 0.943 109.772 108.800 0.047 0.000 2.404 63 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 63 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 63 G C 1.558 176.538 174.900 0.134 0.000 1.174 63 G CA 0.483 45.633 45.100 0.084 0.000 0.780 63 G HN 0.182 nan 8.290 nan 0.000 0.537 64 M N 0.940 120.596 119.600 0.093 0.000 2.065 64 M HA -0.057 4.423 4.480 0.001 0.000 0.259 64 M C 2.810 179.180 176.300 0.117 0.000 1.069 64 M CA 1.901 57.263 55.300 0.103 0.000 1.110 64 M CB -0.178 32.415 32.600 -0.013 0.000 1.328 64 M HN 0.283 nan 8.290 nan 0.000 0.405 65 A N -0.632 122.216 122.820 0.048 0.000 2.032 65 A HA -0.162 4.159 4.320 0.001 0.000 0.221 65 A C 2.063 179.650 177.584 0.004 0.000 1.165 65 A CA 2.260 54.310 52.037 0.021 0.000 0.645 65 A CB -0.811 18.192 19.000 0.006 0.000 0.807 65 A HN 0.643 nan 8.150 nan 0.000 0.453 66 S N -1.351 114.348 115.700 -0.000 0.000 2.461 66 S HA 0.375 4.846 4.470 0.001 0.000 0.228 66 S C 1.242 175.764 174.600 -0.131 0.000 1.005 66 S CA 0.734 58.904 58.200 -0.050 0.000 0.942 66 S CB -0.505 62.668 63.200 -0.044 0.000 0.776 66 S HN 1.699 nan 8.310 nan 0.000 0.514 67 G N 1.215 109.910 108.800 -0.174 0.000 2.828 67 G HA2 -0.192 3.769 3.960 0.001 0.000 0.463 67 G HA3 -0.192 3.769 3.960 0.001 0.000 0.463 67 G C 0.265 174.590 174.900 -0.958 0.000 1.394 67 G CA -0.254 44.564 45.100 -0.471 0.000 0.862 67 G HN 0.335 nan 8.290 nan 0.000 0.540 68 L N 0.627 121.181 121.223 -1.116 0.000 2.017 68 L HA -0.254 4.086 4.340 0.001 0.000 0.234 68 L C 2.922 179.528 176.870 -0.439 0.000 1.097 68 L CA 3.648 58.002 54.840 -0.811 0.000 0.816 68 L CB -0.719 41.141 42.059 -0.332 0.000 0.914 68 L HN 0.941 nan 8.230 nan 0.000 0.444 69 D N -1.147 119.087 120.400 -0.278 0.000 2.221 69 D HA -0.247 4.394 4.640 0.001 0.000 0.204 69 D C 1.318 177.531 176.300 -0.146 0.000 0.982 69 D CA 1.537 55.443 54.000 -0.157 0.000 0.857 69 D CB -0.386 40.347 40.800 -0.112 0.000 0.934 69 D HN 0.521 nan 8.370 nan 0.000 0.475 70 K N 0.192 120.470 120.400 -0.204 0.000 2.437 70 K HA 0.035 4.355 4.320 0.001 0.000 0.205 70 K C -0.483 176.037 176.600 -0.133 0.000 1.026 70 K CA -0.165 56.039 56.287 -0.139 0.000 1.153 70 K CB 0.525 32.952 32.500 -0.122 0.000 0.863 70 K HN -0.152 nan 8.250 nan 0.000 0.502 71 D N 0.283 120.587 120.400 -0.160 0.000 2.811 71 D HA -0.216 4.424 4.640 0.001 0.000 0.231 71 D C -0.878 175.461 176.300 0.065 0.000 1.157 71 D CA 0.890 54.870 54.000 -0.034 0.000 0.716 71 D CB -1.580 39.252 40.800 0.052 0.000 1.077 71 D HN 0.350 nan 8.370 nan 0.000 0.428 72 Y N -2.749 117.529 120.300 -0.037 0.000 3.305 72 Y HA -0.272 4.278 4.550 0.001 0.000 0.212 72 Y C 0.373 176.252 175.900 -0.036 0.000 1.248 72 Y CA 0.581 58.647 58.100 -0.056 0.000 1.359 72 Y CB -1.484 36.927 38.460 -0.082 0.000 1.407 72 Y HN 0.333 nan 8.280 nan 0.000 0.572 73 L N -0.122 121.113 121.223 0.021 0.000 2.422 73 L HA 0.387 4.728 4.340 0.001 0.000 0.264 73 L C 0.146 176.993 176.870 -0.038 0.000 0.984 73 L CA -1.171 53.656 54.840 -0.020 0.000 0.819 73 L CB 2.191 44.166 42.059 -0.141 0.000 1.330 73 L HN -0.001 nan 8.230 nan 0.000 0.410 74 K N 3.351 123.740 120.400 -0.018 0.000 2.416 74 K HA 0.228 4.549 4.320 0.001 0.000 0.283 74 K C -2.298 174.286 176.600 -0.026 0.000 1.037 74 K CA -1.345 54.933 56.287 -0.016 0.000 0.995 74 K CB 0.764 33.264 32.500 -0.000 0.000 0.938 74 K HN 0.167 nan 8.250 nan 0.000 0.475 75 P HA -0.050 nan 4.420 nan 0.000 0.263 75 P C -1.215 176.090 177.300 0.008 0.000 1.195 75 P CA 0.392 63.488 63.100 -0.007 0.000 0.762 75 P CB 0.372 32.069 31.700 -0.004 0.000 0.799 76 D N -0.168 120.247 120.400 0.025 0.000 2.723 76 D HA -0.177 4.463 4.640 0.001 0.000 0.236 76 D C -0.132 176.187 176.300 0.032 0.000 1.138 76 D CA 0.950 54.973 54.000 0.037 0.000 0.676 76 D CB -1.120 39.699 40.800 0.031 0.000 1.069 76 D HN 0.458 nan 8.370 nan 0.000 0.430 77 D N 0.539 120.955 120.400 0.027 0.000 2.358 77 D HA 0.072 4.713 4.640 0.001 0.000 0.258 77 D C 1.351 177.675 176.300 0.041 0.000 1.223 77 D CA 0.405 54.421 54.000 0.028 0.000 0.886 77 D CB 0.840 41.654 40.800 0.022 0.000 1.120 77 D HN 0.156 nan 8.370 nan 0.000 0.482 78 S N 4.033 119.755 115.700 0.037 0.000 2.442 78 S HA -0.152 4.319 4.470 0.001 0.000 0.236 78 S C 1.527 176.154 174.600 0.045 0.000 1.007 78 S CA 0.555 58.779 58.200 0.040 0.000 0.965 78 S CB -0.020 63.200 63.200 0.033 0.000 0.773 78 S HN 0.539 nan 8.310 nan 0.000 0.504 79 R N 0.624 121.152 120.500 0.048 0.000 2.299 79 R HA 0.238 4.578 4.340 0.001 0.000 0.197 79 R C -0.337 176.002 176.300 0.066 0.000 0.971 79 R CA 0.117 56.251 56.100 0.057 0.000 1.030 79 R CB -0.068 30.265 30.300 0.055 0.000 0.932 79 R HN 0.264 nan 8.270 nan 0.000 0.477 80 V N 2.032 121.984 119.914 0.063 0.000 2.389 80 V HA 0.070 4.190 4.120 0.001 0.000 0.264 80 V C 1.459 177.574 176.094 0.036 0.000 1.049 80 V CA 0.001 62.335 62.300 0.056 0.000 0.932 80 V CB 1.068 32.938 31.823 0.080 0.000 1.011 80 V HN 0.199 nan 8.190 nan 0.000 0.475 81 I N 3.633 124.185 120.570 -0.031 0.000 2.286 81 I HA 0.086 4.257 4.170 0.001 0.000 0.245 81 I C 1.113 177.156 176.117 -0.122 0.000 1.104 81 I CA 1.399 62.640 61.300 -0.098 0.000 1.397 81 I CB 0.078 37.949 38.000 -0.214 0.000 1.072 81 I HN 0.722 nan 8.210 nan 0.000 0.417 82 A N -0.327 122.418 122.820 -0.125 0.000 2.608 82 A HA 0.675 4.996 4.320 0.001 0.000 0.292 82 A C -1.397 176.241 177.584 0.090 0.000 1.066 82 A CA -0.489 51.528 52.037 -0.033 0.000 0.676 82 A CB 0.990 19.937 19.000 -0.088 0.000 1.277 82 A HN 0.469 nan 8.150 nan 0.000 0.413 83 H N -1.674 117.481 119.070 0.142 0.000 3.068 83 H HA 0.763 5.319 4.556 0.001 0.000 0.342 83 H C -0.151 175.307 175.328 0.216 0.000 1.284 83 H CA -0.124 56.031 56.048 0.178 0.000 1.181 83 H CB 0.678 30.482 29.762 0.071 0.000 1.898 83 H HN 0.944 nan 8.280 nan 0.000 0.540 84 T N -0.923 113.831 114.554 0.332 0.000 2.867 84 T HA 0.464 4.814 4.350 0.001 0.000 0.286 84 T C 0.156 175.062 174.700 0.343 0.000 1.022 84 T CA -1.086 61.154 62.100 0.233 0.000 0.933 84 T CB 0.790 69.795 68.868 0.229 0.000 1.280 84 T HN 0.656 nan 8.240 nan 0.000 0.566 85 K N -0.421 120.123 120.400 0.240 0.000 2.102 85 K HA 0.527 4.848 4.320 0.001 0.000 0.244 85 K C -0.570 176.172 176.600 0.236 0.000 1.021 85 K CA -0.868 55.554 56.287 0.224 0.000 0.913 85 K CB 0.346 32.938 32.500 0.152 0.000 1.062 85 K HN 0.348 nan 8.250 nan 0.000 0.485 86 L N 2.657 124.011 121.223 0.218 0.000 2.331 86 L HA 0.338 4.678 4.340 0.001 0.000 0.278 86 L C -0.584 176.407 176.870 0.202 0.000 1.106 86 L CA 0.139 55.127 54.840 0.247 0.000 0.824 86 L CB 0.268 42.490 42.059 0.270 0.000 1.142 86 L HN 0.498 nan 8.230 nan 0.000 0.443 87 I N 1.421 122.120 120.570 0.215 0.000 2.740 87 I HA 0.885 5.055 4.170 0.001 0.000 0.303 87 I C 0.290 176.500 176.117 0.155 0.000 1.044 87 I CA -0.729 60.673 61.300 0.170 0.000 1.064 87 I CB 1.874 39.983 38.000 0.183 0.000 1.249 87 I HN 0.599 nan 8.210 nan 0.000 0.433 88 G N 1.970 110.790 108.800 0.033 0.000 2.531 88 G HA2 0.496 4.457 3.960 0.001 0.000 0.313 88 G HA3 0.496 4.457 3.960 0.001 0.000 0.313 88 G C -0.376 174.270 174.900 -0.424 0.000 1.238 88 G CA -0.632 44.382 45.100 -0.143 0.000 0.994 88 G HN 0.910 nan 8.290 nan 0.000 0.493 89 S N -1.269 113.976 115.700 -0.757 0.000 2.549 89 S HA 0.396 4.867 4.470 0.001 0.000 0.286 89 S C 1.392 175.857 174.600 -0.225 0.000 1.314 89 S CA 0.513 58.323 58.200 -0.651 0.000 1.062 89 S CB 0.900 63.845 63.200 -0.426 0.000 0.865 89 S HN 2.397 nan 8.310 nan 0.000 0.498 90 G N 1.435 110.174 108.800 -0.102 0.000 2.162 90 G HA2 -0.221 3.739 3.960 0.001 0.000 0.260 90 G HA3 -0.221 3.739 3.960 0.001 0.000 0.260 90 G C -0.148 174.745 174.900 -0.012 0.000 0.976 90 G CA 0.413 45.493 45.100 -0.034 0.000 0.655 90 G HN 0.812 nan 8.290 nan 0.000 0.533 91 E N -0.638 119.560 120.200 -0.003 0.000 2.254 91 E HA 0.728 5.078 4.350 0.001 0.000 0.258 91 E C -0.210 176.426 176.600 0.060 0.000 1.033 91 E CA -0.855 55.561 56.400 0.026 0.000 0.893 91 E CB 1.451 31.169 29.700 0.030 0.000 1.204 91 E HN 0.090 nan 8.360 nan 0.000 0.425 92 K N 0.823 121.254 120.400 0.052 0.000 2.523 92 K HA 0.382 4.703 4.320 0.001 0.000 0.257 92 K C -2.215 174.411 176.600 0.044 0.000 0.932 92 K CA -0.452 55.864 56.287 0.048 0.000 0.812 92 K CB 1.900 34.413 32.500 0.021 0.000 1.326 92 K HN 0.390 nan 8.250 nan 0.000 0.433 93 D N 0.718 121.142 120.400 0.040 0.000 2.837 93 D HA 0.529 5.169 4.640 0.001 0.000 0.220 93 D C -1.449 174.844 176.300 -0.011 0.000 1.236 93 D CA -0.197 53.821 54.000 0.030 0.000 0.838 93 D CB 1.889 42.732 40.800 0.072 0.000 1.647 93 D HN 0.439 nan 8.370 nan 0.000 0.486 94 S N 0.613 116.293 115.700 -0.034 0.000 2.607 94 S HA 0.786 5.257 4.470 0.001 0.000 0.303 94 S C -1.217 173.347 174.600 -0.061 0.000 1.086 94 S CA -0.788 57.363 58.200 -0.081 0.000 0.995 94 S CB 1.989 65.131 63.200 -0.098 0.000 1.084 94 S HN 0.386 nan 8.310 nan 0.000 0.507 95 V N 1.911 121.777 119.914 -0.080 0.000 2.686 95 V HA 0.658 4.779 4.120 0.001 0.000 0.306 95 V C -1.115 174.977 176.094 -0.004 0.000 1.065 95 V CA -0.133 62.158 62.300 -0.015 0.000 0.894 95 V CB 2.060 33.915 31.823 0.053 0.000 1.004 95 V HN 0.937 nan 8.190 nan 0.000 0.424 96 T N 8.033 122.593 114.554 0.011 0.000 2.797 96 T HA 0.728 5.078 4.350 0.001 0.000 0.279 96 T C -0.782 173.974 174.700 0.093 0.000 0.991 96 T CA -0.088 61.995 62.100 -0.028 0.000 0.979 96 T CB 0.850 69.671 68.868 -0.078 0.000 0.943 96 T HN 0.684 nan 8.240 nan 0.000 0.444 97 F N -0.382 119.586 119.950 0.029 0.000 2.603 97 F HA 0.706 5.234 4.527 0.001 0.000 0.317 97 F C -0.586 175.240 175.800 0.043 0.000 1.066 97 F CA -1.539 56.485 58.000 0.039 0.000 0.941 97 F CB 0.847 39.886 39.000 0.064 0.000 1.291 97 F HN 0.202 nan 8.300 nan 0.000 0.472 98 D N 1.689 122.197 120.400 0.180 0.000 2.348 98 D HA 0.159 4.799 4.640 0.001 0.000 0.253 98 D C 1.133 177.512 176.300 0.132 0.000 1.161 98 D CA -0.094 53.955 54.000 0.081 0.000 0.876 98 D CB 2.192 43.042 40.800 0.084 0.000 1.160 98 D HN 0.483 nan 8.370 nan 0.000 0.459 99 V N 2.148 122.068 119.914 0.011 0.000 2.970 99 V HA -0.185 3.935 4.120 0.001 0.000 0.260 99 V C 2.073 178.197 176.094 0.050 0.000 1.100 99 V CA 1.507 63.820 62.300 0.022 0.000 1.122 99 V CB -0.493 31.300 31.823 -0.050 0.000 0.721 99 V HN 0.542 nan 8.190 nan 0.000 0.483 100 S N -0.204 115.526 115.700 0.050 0.000 2.555 100 S HA -0.084 4.387 4.470 0.001 0.000 0.230 100 S C 1.585 176.222 174.600 0.062 0.000 0.978 100 S CA 0.556 58.785 58.200 0.048 0.000 0.934 100 S CB -0.335 62.888 63.200 0.039 0.000 0.766 100 S HN 0.626 nan 8.310 nan 0.000 0.533 101 K N 0.735 121.184 120.400 0.083 0.000 2.487 101 K HA 0.233 4.553 4.320 0.001 0.000 0.192 101 K C -0.211 176.412 176.600 0.039 0.000 1.027 101 K CA 0.277 56.607 56.287 0.072 0.000 1.054 101 K CB -0.146 32.407 32.500 0.087 0.000 0.824 101 K HN 0.417 nan 8.250 nan 0.000 0.510 102 L N 1.359 122.596 121.223 0.024 0.000 2.341 102 L HA 0.328 4.668 4.340 0.001 0.000 0.278 102 L C -0.128 176.806 176.870 0.108 0.000 1.005 102 L CA -0.839 53.986 54.840 -0.024 0.000 0.818 102 L CB 1.698 43.646 42.059 -0.185 0.000 1.259 102 L HN -0.142 nan 8.230 nan 0.000 0.418 103 K N 2.152 122.694 120.400 0.237 0.000 2.154 103 K HA 0.226 4.547 4.320 0.001 0.000 0.264 103 K C -0.146 176.564 176.600 0.182 0.000 1.008 103 K CA -0.531 55.863 56.287 0.179 0.000 0.937 103 K CB 1.221 33.816 32.500 0.159 0.000 1.002 103 K HN 0.626 nan 8.250 nan 0.000 0.469 104 E N -0.118 120.147 120.200 0.108 0.000 2.343 104 E HA 0.294 4.645 4.350 0.001 0.000 0.269 104 E C 0.345 176.986 176.600 0.068 0.000 1.047 104 E CA -0.545 55.908 56.400 0.089 0.000 0.874 104 E CB 0.822 30.556 29.700 0.056 0.000 1.033 104 E HN 0.705 nan 8.360 nan 0.000 0.409 105 G N 1.575 110.407 108.800 0.054 0.000 2.147 105 G HA2 -0.329 3.631 3.960 0.001 0.000 0.244 105 G HA3 -0.329 3.631 3.960 0.001 0.000 0.244 105 G C -0.159 174.726 174.900 -0.024 0.000 1.005 105 G CA 0.497 45.606 45.100 0.016 0.000 0.713 105 G HN 0.690 nan 8.290 nan 0.000 0.515 106 E N -0.466 119.698 120.200 -0.059 0.000 2.288 106 E HA 0.517 4.868 4.350 0.001 0.000 0.268 106 E C -0.456 175.899 176.600 -0.408 0.000 0.885 106 E CA -0.867 55.391 56.400 -0.237 0.000 0.767 106 E CB 0.982 30.510 29.700 -0.285 0.000 1.220 106 E HN 0.059 nan 8.360 nan 0.000 0.427 107 Q N 2.232 121.780 119.800 -0.420 0.000 2.256 107 Q HA 0.273 4.614 4.340 0.001 0.000 0.254 107 Q C -1.438 174.249 176.000 -0.522 0.000 0.916 107 Q CA -0.137 55.466 55.803 -0.333 0.000 0.932 107 Q CB 0.978 29.620 28.738 -0.160 0.000 1.207 107 Q HN 0.455 nan 8.270 nan 0.000 0.426 108 Y N 1.158 121.469 120.300 0.019 0.000 2.524 108 Y HA 0.507 5.058 4.550 0.001 0.000 0.344 108 Y C 0.214 176.133 175.900 0.031 0.000 1.012 108 Y CA -0.862 57.252 58.100 0.023 0.000 1.068 108 Y CB 1.583 40.057 38.460 0.024 0.000 1.249 108 Y HN 0.355 nan 8.280 nan 0.000 0.468 109 M N 3.787 123.502 119.600 0.191 0.000 2.326 109 M HA 0.372 4.852 4.480 0.001 0.000 0.306 109 M C -1.193 175.179 176.300 0.120 0.000 1.054 109 M CA -0.864 54.507 55.300 0.117 0.000 0.922 109 M CB 1.561 34.232 32.600 0.118 0.000 1.632 109 M HN 0.648 nan 8.290 nan 0.000 0.436 110 F N 1.975 121.888 119.950 -0.061 0.000 2.483 110 F HA 0.986 5.513 4.527 0.001 0.000 0.329 110 F C -0.954 174.756 175.800 -0.150 0.000 1.064 110 F CA -1.164 56.512 58.000 -0.539 0.000 0.986 110 F CB 1.114 39.623 39.000 -0.818 0.000 1.218 110 F HN 0.534 nan 8.300 nan 0.000 0.484 111 F N -0.352 119.579 119.950 -0.031 0.000 2.807 111 F HA 0.534 5.061 4.527 0.001 0.000 0.316 111 F C -1.592 174.398 175.800 0.317 0.000 1.162 111 F CA -1.931 56.186 58.000 0.195 0.000 0.910 111 F CB 0.347 39.364 39.000 0.028 0.000 1.314 111 F HN 0.865 nan 8.300 nan 0.000 0.454 112 C N 1.387 121.006 119.300 0.532 0.000 2.355 112 C HA 0.685 5.145 4.460 0.001 0.000 0.332 112 C C 1.306 176.538 174.990 0.404 0.000 1.255 112 C CA 0.626 59.888 59.018 0.406 0.000 1.792 112 C CB 0.820 28.724 27.740 0.274 0.000 2.300 112 C HN 1.072 nan 8.230 nan 0.000 0.515 113 T N 1.931 116.682 114.554 0.327 0.000 3.069 113 T HA 0.182 4.533 4.350 0.001 0.000 0.252 113 T C 0.234 174.960 174.700 0.044 0.000 1.053 113 T CA -0.210 62.033 62.100 0.238 0.000 0.964 113 T CB -0.356 68.659 68.868 0.246 0.000 1.005 113 T HN 0.624 nan 8.240 nan 0.000 0.532 114 F N 3.807 123.649 119.950 -0.180 0.000 2.607 114 F HA 0.330 4.858 4.527 0.001 0.000 0.374 114 F C -2.371 173.016 175.800 -0.689 0.000 1.104 114 F CA -2.376 55.246 58.000 -0.629 0.000 1.296 114 F CB 0.376 38.948 39.000 -0.713 0.000 1.085 114 F HN -0.044 nan 8.300 nan 0.000 0.584 115 P HA 0.121 nan 4.420 nan 0.000 0.258 115 P C 0.419 177.661 177.300 -0.096 0.000 1.172 115 P CA 1.864 64.700 63.100 -0.440 0.000 0.762 115 P CB 0.274 31.648 31.700 -0.543 0.000 0.764 116 G N 2.518 111.313 108.800 -0.008 0.000 2.241 116 G HA2 -0.333 3.628 3.960 0.001 0.000 0.244 116 G HA3 -0.333 3.628 3.960 0.001 0.000 0.244 116 G C 1.098 176.126 174.900 0.213 0.000 0.998 116 G CA 0.199 45.361 45.100 0.102 0.000 0.621 116 G HN 0.661 nan 8.290 nan 0.000 0.519 117 H N 1.057 120.167 119.070 0.066 0.000 2.462 117 H HA 0.021 4.577 4.556 0.001 0.000 0.292 117 H C 2.864 178.195 175.328 0.006 0.000 1.049 117 H CA 1.205 57.274 56.048 0.035 0.000 1.334 117 H CB 0.167 29.971 29.762 0.070 0.000 1.404 117 H HN 0.628 nan 8.280 nan 0.000 0.544 118 S N 0.845 116.630 115.700 0.142 0.000 2.474 118 S HA -0.053 4.418 4.470 0.001 0.000 0.235 118 S C 2.296 176.905 174.600 0.015 0.000 0.997 118 S CA 0.487 58.736 58.200 0.083 0.000 0.949 118 S CB -0.100 63.105 63.200 0.008 0.000 0.766 118 S HN 0.428 nan 8.310 nan 0.000 0.517 119 A N 1.969 124.795 122.820 0.010 0.000 1.940 119 A HA 0.060 4.381 4.320 0.001 0.000 0.219 119 A C 2.195 179.768 177.584 -0.018 0.000 1.176 119 A CA 1.555 53.584 52.037 -0.012 0.000 0.631 119 A CB -0.500 18.497 19.000 -0.005 0.000 0.814 119 A HN 0.583 nan 8.150 nan 0.000 0.446 120 L N -2.688 118.522 121.223 -0.022 0.000 2.547 120 L HA 0.272 4.612 4.340 0.001 0.000 0.218 120 L C 0.692 177.538 176.870 -0.041 0.000 1.048 120 L CA 0.116 54.930 54.840 -0.043 0.000 0.859 120 L CB -0.305 41.704 42.059 -0.083 0.000 1.128 120 L HN 0.275 nan 8.230 nan 0.000 0.483 121 M N 3.486 123.049 119.600 -0.063 0.000 2.365 121 M HA 0.246 4.727 4.480 0.001 0.000 0.350 121 M C -0.604 175.822 176.300 0.210 0.000 1.274 121 M CA 0.150 55.393 55.300 -0.096 0.000 1.252 121 M CB 0.287 32.571 32.600 -0.528 0.000 1.297 121 M HN 0.041 nan 8.290 nan 0.000 0.438 122 K N 1.649 122.181 120.400 0.221 0.000 2.625 122 K HA 0.865 5.186 4.320 0.001 0.000 0.284 122 K C -1.429 174.973 176.600 -0.330 0.000 0.984 122 K CA -0.638 55.652 56.287 0.006 0.000 0.865 122 K CB 1.454 33.953 32.500 -0.000 0.000 1.468 122 K HN 0.553 nan 8.250 nan 0.000 0.407 123 G N -0.024 108.234 108.800 -0.903 0.000 2.600 123 G HA2 0.555 4.515 3.960 0.001 0.000 0.293 123 G HA3 0.555 4.515 3.960 0.001 0.000 0.293 123 G C -1.341 173.195 174.900 -0.607 0.000 1.408 123 G CA -0.223 44.381 45.100 -0.828 0.000 0.782 123 G HN 0.941 nan 8.290 nan 0.000 0.482 124 T N -1.842 112.624 114.554 -0.147 0.000 2.943 124 T HA 0.764 5.115 4.350 0.001 0.000 0.284 124 T C -0.408 174.455 174.700 0.272 0.000 1.015 124 T CA -0.668 61.464 62.100 0.052 0.000 1.042 124 T CB 1.897 70.796 68.868 0.053 0.000 1.055 124 T HN 0.988 nan 8.240 nan 0.000 0.500 125 L N 0.771 122.166 121.223 0.287 0.000 2.422 125 L HA 0.818 5.159 4.340 0.001 0.000 0.264 125 L C -0.817 176.201 176.870 0.246 0.000 0.984 125 L CA -0.237 54.776 54.840 0.289 0.000 0.819 125 L CB 2.419 44.672 42.059 0.322 0.000 1.330 125 L HN 1.004 nan 8.230 nan 0.000 0.410 126 T N 3.491 118.139 114.554 0.157 0.000 2.889 126 T HA 0.459 4.810 4.350 0.001 0.000 0.315 126 T C -0.974 173.761 174.700 0.058 0.000 1.291 126 T CA -0.517 61.677 62.100 0.156 0.000 1.028 126 T CB 1.125 70.068 68.868 0.125 0.000 1.235 126 T HN 0.532 nan 8.240 nan 0.000 0.491 127 L N 2.967 124.230 121.223 0.068 0.000 2.436 127 L HA 0.621 4.962 4.340 0.001 0.000 0.265 127 L C 0.063 176.946 176.870 0.023 0.000 1.168 127 L CA -0.277 54.572 54.840 0.015 0.000 0.815 127 L CB 1.161 43.242 42.059 0.037 0.000 1.109 127 L HN 0.637 nan 8.230 nan 0.000 0.462 128 K N 0.000 120.404 120.400 0.007 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.510 32.500 0.016 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543