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 1dqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.290 176.300 -0.017 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 2 I N 2.632 123.191 120.570 -0.018 0.000 2.742 2 I HA 0.110 4.286 4.170 0.010 0.000 0.287 2 I C -0.055 176.048 176.117 -0.024 0.000 1.186 2 I CA 0.035 61.325 61.300 -0.016 0.000 1.417 2 I CB 0.806 38.792 38.000 -0.022 0.000 1.377 2 I HN -0.032 nan 8.210 nan 0.000 0.556 3 V N 8.380 128.287 119.914 -0.011 0.000 2.383 3 V HA 0.302 4.428 4.120 0.010 0.000 0.275 3 V C 0.257 176.348 176.094 -0.005 0.000 1.036 3 V CA -0.493 61.804 62.300 -0.005 0.000 0.889 3 V CB 1.347 33.173 31.823 0.006 0.000 0.985 3 V HN 0.450 nan 8.190 nan 0.000 0.459 4 L N 4.693 125.910 121.223 -0.011 0.000 2.282 4 L HA 0.511 4.857 4.340 0.010 0.000 0.288 4 L C 0.139 177.018 176.870 0.016 0.000 1.033 4 L CA -0.178 54.650 54.840 -0.019 0.000 0.807 4 L CB 1.747 43.763 42.059 -0.073 0.000 1.209 4 L HN 0.559 nan 8.230 nan 0.000 0.423 5 T N 2.940 117.512 114.554 0.030 0.000 2.756 5 T HA 0.334 4.690 4.350 0.010 0.000 0.290 5 T C -0.255 174.483 174.700 0.063 0.000 0.985 5 T CA -0.495 61.632 62.100 0.046 0.000 0.955 5 T CB 1.158 70.052 68.868 0.044 0.000 0.930 5 T HN 0.481 nan 8.240 nan 0.000 0.451 6 Q N 1.787 121.629 119.800 0.070 0.000 2.245 6 Q HA 0.695 5.041 4.340 0.010 0.000 0.256 6 Q C -0.627 175.424 176.000 0.086 0.000 0.942 6 Q CA -0.609 55.253 55.803 0.099 0.000 0.896 6 Q CB 1.574 30.375 28.738 0.106 0.000 1.272 6 Q HN 0.567 nan 8.270 nan 0.000 0.442 7 S N 2.209 117.969 115.700 0.100 0.000 2.541 7 S HA 0.564 5.040 4.470 0.010 0.000 0.271 7 S C -2.594 172.044 174.600 0.064 0.000 1.133 7 S CA -1.002 57.239 58.200 0.068 0.000 0.876 7 S CB 1.930 65.163 63.200 0.055 0.000 1.105 7 S HN 0.477 nan 8.310 nan 0.000 0.470 8 P HA 0.351 nan 4.420 nan 0.000 0.276 8 P C 0.396 177.713 177.300 0.028 0.000 1.261 8 P CA -0.402 62.715 63.100 0.028 0.000 0.800 8 P CB 0.679 32.389 31.700 0.017 0.000 1.066 9 A N 1.093 123.924 122.820 0.018 0.000 1.902 9 A HA -0.006 4.320 4.320 0.010 0.000 0.217 9 A C 0.929 178.519 177.584 0.010 0.000 1.181 9 A CA 1.635 53.678 52.037 0.010 0.000 0.623 9 A CB -1.100 17.898 19.000 -0.003 0.000 0.818 9 A HN 0.646 nan 8.150 nan 0.000 0.443 10 T N -1.031 113.531 114.554 0.013 0.000 2.909 10 T HA 0.603 4.960 4.350 0.010 0.000 0.299 10 T C -1.088 173.635 174.700 0.039 0.000 1.073 10 T CA -0.354 61.763 62.100 0.028 0.000 0.999 10 T CB 1.726 70.604 68.868 0.016 0.000 1.098 10 T HN 0.160 nan 8.240 nan 0.000 0.477 11 L N 2.163 123.423 121.223 0.061 0.000 2.376 11 L HA 0.521 4.868 4.340 0.010 0.000 0.275 11 L C -0.474 176.462 176.870 0.110 0.000 0.987 11 L CA -0.593 54.281 54.840 0.057 0.000 0.828 11 L CB 1.828 43.894 42.059 0.012 0.000 1.249 11 L HN 0.633 nan 8.230 nan 0.000 0.409 12 S N 3.566 119.339 115.700 0.122 0.000 2.420 12 S HA 0.619 5.095 4.470 0.010 0.000 0.313 12 S C -0.271 174.423 174.600 0.158 0.000 1.079 12 S CA -0.648 57.666 58.200 0.190 0.000 1.104 12 S CB 1.323 64.653 63.200 0.217 0.000 0.969 12 S HN 0.414 nan 8.310 nan 0.000 0.471 13 V N 0.822 120.851 119.914 0.193 0.000 3.141 13 V HA 0.774 4.900 4.120 0.010 0.000 0.312 13 V C -0.280 175.925 176.094 0.186 0.000 1.157 13 V CA -0.879 61.504 62.300 0.137 0.000 1.041 13 V CB 1.701 33.553 31.823 0.050 0.000 1.071 13 V HN 0.567 nan 8.190 nan 0.000 0.441 14 T N 3.804 118.426 114.554 0.113 0.000 2.837 14 T HA 0.525 4.881 4.350 0.010 0.000 0.285 14 T C -2.683 172.086 174.700 0.114 0.000 0.984 14 T CA -0.952 61.211 62.100 0.104 0.000 1.049 14 T CB 1.338 70.235 68.868 0.049 0.000 0.947 14 T HN 0.847 nan 8.240 nan 0.000 0.472 15 P HA 0.184 nan 4.420 nan 0.000 0.266 15 P C 0.910 178.237 177.300 0.045 0.000 1.195 15 P CA 0.454 63.637 63.100 0.138 0.000 0.768 15 P CB 0.547 32.345 31.700 0.164 0.000 0.838 16 G N 1.869 110.671 108.800 0.004 0.000 2.213 16 G HA2 -0.174 3.792 3.960 0.010 0.000 0.236 16 G HA3 -0.174 3.792 3.960 0.010 0.000 0.236 16 G C -0.221 174.655 174.900 -0.040 0.000 0.991 16 G CA -0.076 45.011 45.100 -0.021 0.000 0.629 16 G HN 0.539 nan 8.290 nan 0.000 0.517 17 D N 0.759 121.135 120.400 -0.040 0.000 2.312 17 D HA 0.621 5.268 4.640 0.010 0.000 0.248 17 D C 0.204 176.447 176.300 -0.095 0.000 1.086 17 D CA 0.235 54.203 54.000 -0.053 0.000 0.948 17 D CB 1.283 42.064 40.800 -0.032 0.000 1.162 17 D HN 0.108 nan 8.370 nan 0.000 0.446 18 S N 0.345 115.987 115.700 -0.096 0.000 2.462 18 S HA 0.548 5.024 4.470 0.010 0.000 0.294 18 S C -0.581 173.942 174.600 -0.128 0.000 1.144 18 S CA -0.731 57.393 58.200 -0.128 0.000 1.088 18 S CB 1.445 64.579 63.200 -0.110 0.000 1.009 18 S HN 0.261 nan 8.310 nan 0.000 0.484 19 V N 2.444 122.255 119.914 -0.171 0.000 3.046 19 V HA 0.901 5.027 4.120 0.010 0.000 0.316 19 V C -0.754 175.226 176.094 -0.190 0.000 1.104 19 V CA -0.494 61.706 62.300 -0.167 0.000 1.006 19 V CB 2.441 34.150 31.823 -0.190 0.000 1.058 19 V HN 0.807 nan 8.190 nan 0.000 0.440 20 S N 4.440 120.041 115.700 -0.165 0.000 2.672 20 S HA 0.660 5.136 4.470 0.010 0.000 0.291 20 S C -1.356 173.151 174.600 -0.154 0.000 1.145 20 S CA -0.693 57.404 58.200 -0.171 0.000 1.013 20 S CB 0.841 63.972 63.200 -0.115 0.000 1.017 20 S HN 0.695 nan 8.310 nan 0.000 0.487 21 L N 3.407 124.499 121.223 -0.218 0.000 2.325 21 L HA 0.659 5.005 4.340 0.010 0.000 0.278 21 L C 0.437 177.326 176.870 0.032 0.000 1.023 21 L CA -0.823 53.946 54.840 -0.118 0.000 0.811 21 L CB 1.817 43.764 42.059 -0.187 0.000 1.249 21 L HN 0.651 nan 8.230 nan 0.000 0.431 22 S N 1.404 117.202 115.700 0.163 0.000 2.593 22 S HA 0.602 5.079 4.470 0.010 0.000 0.297 22 S C -0.896 173.921 174.600 0.361 0.000 1.112 22 S CA -0.478 57.873 58.200 0.251 0.000 1.043 22 S CB 1.591 64.874 63.200 0.138 0.000 1.054 22 S HN 0.768 nan 8.310 nan 0.000 0.516 23 c N 5.707 124.523 118.600 0.360 0.000 2.599 23 c HA 0.705 5.281 4.570 0.010 0.000 0.354 23 c C -1.496 172.730 174.090 0.228 0.000 1.092 23 c CA -0.611 55.848 56.329 0.216 0.000 1.280 23 c CB 0.389 42.903 42.510 0.007 0.000 1.829 23 c HN 0.946 nan 8.230 nan 0.000 0.454 24 R N 4.146 124.733 120.500 0.145 0.000 2.445 24 R HA 0.742 5.088 4.340 0.010 0.000 0.308 24 R C -0.061 176.301 176.300 0.103 0.000 0.961 24 R CA -0.280 55.908 56.100 0.147 0.000 0.862 24 R CB 1.556 31.914 30.300 0.096 0.000 1.144 24 R HN 0.898 nan 8.270 nan 0.000 0.447 25 A N 1.258 124.160 122.820 0.137 0.000 2.304 25 A HA 0.306 4.632 4.320 0.010 0.000 0.301 25 A C 0.971 178.591 177.584 0.060 0.000 1.132 25 A CA -0.387 51.696 52.037 0.077 0.000 0.819 25 A CB 0.569 19.632 19.000 0.104 0.000 1.094 25 A HN 0.796 nan 8.150 nan 0.000 0.492 26 S N 0.850 116.570 115.700 0.034 0.000 2.607 26 S HA 0.133 4.609 4.470 0.010 0.000 0.224 26 S C 0.448 175.067 174.600 0.031 0.000 0.969 26 S CA 0.522 58.739 58.200 0.029 0.000 0.927 26 S CB -0.328 62.883 63.200 0.018 0.000 0.772 26 S HN 0.733 nan 8.310 nan 0.000 0.533 27 Q N 0.093 119.916 119.800 0.040 0.000 2.575 27 Q HA 0.442 4.788 4.340 0.010 0.000 0.290 27 Q C -1.287 174.749 176.000 0.061 0.000 0.963 27 Q CA -0.584 55.244 55.803 0.041 0.000 0.783 27 Q CB 1.738 30.497 28.738 0.034 0.000 1.467 27 Q HN 0.170 nan 8.270 nan 0.000 0.402 28 S N 1.016 116.750 115.700 0.057 0.000 2.533 28 S HA 0.271 4.747 4.470 0.010 0.000 0.282 28 S C 0.402 175.053 174.600 0.085 0.000 1.304 28 S CA -0.187 58.057 58.200 0.073 0.000 1.063 28 S CB -0.017 63.212 63.200 0.049 0.000 0.881 28 S HN 0.561 nan 8.310 nan 0.000 0.493 29 I N 2.553 123.204 120.570 0.135 0.000 3.817 29 I HA 0.378 4.554 4.170 0.010 0.000 0.325 29 I C 0.510 176.708 176.117 0.135 0.000 1.550 29 I CA -0.380 60.979 61.300 0.097 0.000 1.100 29 I CB -0.253 37.757 38.000 0.016 0.000 1.216 29 I HN 0.726 nan 8.210 nan 0.000 0.481 30 S N 3.723 119.514 115.700 0.152 0.000 4.054 30 S HA -0.357 4.120 4.470 0.010 0.000 0.618 30 S C 0.756 175.502 174.600 0.244 0.000 2.026 30 S CA 2.238 60.523 58.200 0.142 0.000 4.205 30 S CB -1.583 61.674 63.200 0.095 0.000 0.233 30 S HN 0.991 nan 8.310 nan 0.000 0.612 31 N N 0.668 119.488 118.700 0.200 0.000 2.275 31 N HA 0.310 5.056 4.740 0.010 0.000 0.236 31 N C -0.346 175.270 175.510 0.178 0.000 1.154 31 N CA -0.061 53.144 53.050 0.258 0.000 0.866 31 N CB -0.407 38.205 38.487 0.208 0.000 1.093 31 N HN 0.479 nan 8.380 nan 0.000 0.515 32 N N 1.366 120.107 118.700 0.068 0.000 3.243 32 N HA 0.095 4.841 4.740 0.010 0.000 0.310 32 N C -1.255 173.884 175.510 -0.619 0.000 1.313 32 N CA -0.121 52.880 53.050 -0.082 0.000 1.204 32 N CB 0.339 38.837 38.487 0.020 0.000 1.483 32 N HN 0.286 nan 8.380 nan 0.000 0.553 33 L N 1.534 122.206 121.223 -0.917 0.000 2.386 33 L HA 0.481 4.827 4.340 0.010 0.000 0.271 33 L C -1.075 175.013 176.870 -1.302 0.000 0.993 33 L CA -0.591 53.556 54.840 -1.156 0.000 0.819 33 L CB 1.308 42.530 42.059 -1.394 0.000 1.294 33 L HN 0.375 nan 8.230 nan 0.000 0.414 34 H N 2.515 121.227 119.070 -0.597 0.000 2.821 34 H HA 0.350 4.911 4.556 0.009 0.000 0.373 34 H C -1.591 173.391 175.328 -0.577 0.000 1.165 34 H CA -0.421 55.320 56.048 -0.511 0.000 1.154 34 H CB 1.601 31.040 29.762 -0.537 0.000 1.765 34 H HN 0.586 nan 8.280 nan 0.000 0.549 35 W N 1.229 122.364 121.300 -0.275 0.000 2.666 35 W HA 0.473 5.136 4.660 0.006 0.000 0.334 35 W C -0.912 175.409 176.519 -0.329 0.000 1.051 35 W CA -0.426 56.828 57.345 -0.153 0.000 1.224 35 W CB 1.182 30.624 29.460 -0.029 0.000 1.405 35 W HN 0.403 nan 8.180 nan 0.000 0.513 36 Y N 0.815 121.358 120.300 0.404 0.000 2.545 36 Y HA 0.381 4.939 4.550 0.013 0.000 0.348 36 Y C -0.207 175.800 175.900 0.178 0.000 1.002 36 Y CA -1.392 56.861 58.100 0.255 0.000 1.039 36 Y CB 2.268 40.883 38.460 0.257 0.000 1.271 36 Y HN 0.299 nan 8.280 nan 0.000 0.467 37 Q N 2.289 122.174 119.800 0.141 0.000 2.337 37 Q HA 0.494 4.840 4.340 0.010 0.000 0.266 37 Q C -1.673 174.291 176.000 -0.062 0.000 1.023 37 Q CA -0.865 54.787 55.803 -0.253 0.000 0.829 37 Q CB 2.273 30.798 28.738 -0.354 0.000 1.306 37 Q HN 0.810 nan 8.270 nan 0.000 0.449 38 Q N 3.122 122.869 119.800 -0.089 0.000 2.271 38 Q HA 0.397 4.743 4.340 0.010 0.000 0.268 38 Q C -1.669 174.330 176.000 -0.002 0.000 1.021 38 Q CA -0.545 55.268 55.803 0.017 0.000 0.802 38 Q CB 1.791 30.605 28.738 0.127 0.000 1.282 38 Q HN 0.558 nan 8.270 nan 0.000 0.431 39 K N 0.870 121.273 120.400 0.006 0.000 2.211 39 K HA 0.455 4.781 4.320 0.010 0.000 0.237 39 K C -0.311 176.300 176.600 0.018 0.000 1.002 39 K CA -0.723 55.579 56.287 0.024 0.000 0.885 39 K CB 1.462 33.986 32.500 0.040 0.000 1.136 39 K HN 0.783 nan 8.250 nan 0.000 0.448 40 S N 1.287 116.997 115.700 0.017 0.000 2.558 40 S HA -0.062 4.414 4.470 0.010 0.000 0.291 40 S C 0.254 174.861 174.600 0.012 0.000 1.306 40 S CA -0.159 58.012 58.200 -0.047 0.000 1.056 40 S CB -0.058 63.127 63.200 -0.025 0.000 0.836 40 S HN 0.769 nan 8.310 nan 0.000 0.504 41 H N -1.010 118.068 119.070 0.013 0.000 2.655 41 H HA -0.151 4.451 4.556 0.077 0.000 0.313 41 H C 0.075 175.402 175.328 -0.002 0.000 1.141 41 H CA 1.563 57.613 56.048 0.003 0.000 1.138 41 H CB -1.292 28.474 29.762 0.007 0.000 1.446 41 H HN 0.943 nan 8.280 nan 0.000 0.415 42 E N -0.233 120.000 120.200 0.055 0.000 2.356 42 E HA 0.445 4.801 4.350 0.010 0.000 0.275 42 E C -0.642 175.954 176.600 -0.007 0.000 0.904 42 E CA -0.551 55.869 56.400 0.033 0.000 0.757 42 E CB 1.698 31.421 29.700 0.037 0.000 1.232 42 E HN 0.139 nan 8.360 nan 0.000 0.442 43 S N 2.974 118.666 115.700 -0.014 0.000 2.603 43 S HA 0.331 4.808 4.470 0.010 0.000 0.268 43 S C -2.357 172.217 174.600 -0.043 0.000 1.317 43 S CA -0.963 57.208 58.200 -0.048 0.000 1.012 43 S CB 0.692 63.868 63.200 -0.039 0.000 0.926 43 S HN 0.394 nan 8.310 nan 0.000 0.539 44 P HA 0.199 nan 4.420 nan 0.000 0.269 44 P C -0.571 176.768 177.300 0.065 0.000 1.215 44 P CA -0.164 62.909 63.100 -0.046 0.000 0.780 44 P CB 0.430 31.976 31.700 -0.256 0.000 0.898 45 R N 2.505 123.106 120.500 0.168 0.000 2.439 45 R HA 0.401 4.747 4.340 0.010 0.000 0.310 45 R C -1.036 175.417 176.300 0.256 0.000 0.955 45 R CA -1.040 55.158 56.100 0.163 0.000 0.853 45 R CB 0.535 30.864 30.300 0.050 0.000 1.171 45 R HN 0.313 nan 8.270 nan 0.000 0.449 46 L N 5.871 127.236 121.223 0.236 0.000 2.534 46 L HA 0.081 4.428 4.340 0.010 0.000 0.271 46 L C -0.034 176.787 176.870 -0.082 0.000 1.178 46 L CA 0.725 55.555 54.840 -0.016 0.000 0.907 46 L CB 0.588 42.639 42.059 -0.014 0.000 1.164 46 L HN 0.861 nan 8.230 nan 0.000 0.482 47 L N 5.257 126.398 121.223 -0.137 0.000 2.347 47 L HA 0.272 4.618 4.340 0.010 0.000 0.196 47 L C 0.082 176.922 176.870 -0.050 0.000 1.072 47 L CA 0.097 54.859 54.840 -0.130 0.000 0.817 47 L CB 0.048 42.006 42.059 -0.168 0.000 1.029 47 L HN 0.441 nan 8.230 nan 0.000 0.478 48 I N 0.084 120.658 120.570 0.007 0.000 2.730 48 I HA 0.316 4.492 4.170 0.010 0.000 0.298 48 I C -0.520 175.628 176.117 0.052 0.000 1.089 48 I CA -0.494 60.851 61.300 0.075 0.000 1.041 48 I CB 1.968 40.069 38.000 0.168 0.000 1.235 48 I HN 0.032 nan 8.210 nan 0.000 0.423 49 K N 4.485 124.935 120.400 0.083 0.000 2.270 49 K HA 0.377 4.703 4.320 0.010 0.000 0.255 49 K C -1.216 175.478 176.600 0.157 0.000 0.936 49 K CA -0.364 55.988 56.287 0.109 0.000 0.809 49 K CB 1.109 33.670 32.500 0.102 0.000 1.131 49 K HN 0.411 nan 8.250 nan 0.000 0.427 50 Y N 2.371 122.751 120.300 0.133 0.000 3.001 50 Y HA -0.364 4.193 4.550 0.013 0.000 0.199 50 Y C 0.814 176.724 175.900 0.018 0.000 1.320 50 Y CA 1.161 59.246 58.100 -0.025 0.000 0.974 50 Y CB -2.185 36.315 38.460 0.066 0.000 1.291 50 Y HN 0.949 nan 8.280 nan 0.000 0.465 51 A N -1.383 121.479 122.820 0.070 0.000 2.070 51 A HA -0.390 3.936 4.320 0.010 0.000 0.231 51 A C 1.666 179.395 177.584 0.242 0.000 0.501 51 A CA 2.768 54.952 52.037 0.245 0.000 1.119 51 A CB -2.042 17.163 19.000 0.343 0.000 1.430 51 A HN 1.667 nan 8.150 nan 0.000 0.706 52 S N -1.390 114.422 115.700 0.186 0.000 2.820 52 S HA 0.376 4.852 4.470 0.010 0.000 0.265 52 S C 0.083 174.755 174.600 0.120 0.000 1.043 52 S CA 0.405 58.688 58.200 0.138 0.000 1.245 52 S CB 0.109 63.374 63.200 0.109 0.000 1.187 52 S HN 0.725 nan 8.310 nan 0.000 0.673 53 Q N 2.486 122.373 119.800 0.146 0.000 2.293 53 Q HA 0.379 4.726 4.340 0.010 0.000 0.263 53 Q C -0.081 175.982 176.000 0.104 0.000 1.002 53 Q CA -0.113 55.769 55.803 0.130 0.000 0.910 53 Q CB 1.050 29.896 28.738 0.179 0.000 1.185 53 Q HN 0.410 nan 8.270 nan 0.000 0.401 54 S N 3.060 118.810 115.700 0.082 0.000 2.579 54 S HA 0.228 4.704 4.470 0.010 0.000 0.275 54 S C -0.046 174.591 174.600 0.062 0.000 1.345 54 S CA -0.520 57.722 58.200 0.069 0.000 1.031 54 S CB 0.384 63.621 63.200 0.061 0.000 0.892 54 S HN 0.428 nan 8.310 nan 0.000 0.529 55 I N 3.314 123.914 120.570 0.049 0.000 2.404 55 I HA 0.254 4.431 4.170 0.010 0.000 0.293 55 I C 0.661 176.800 176.117 0.036 0.000 0.992 55 I CA -0.428 60.894 61.300 0.036 0.000 1.149 55 I CB 1.288 39.295 38.000 0.013 0.000 1.315 55 I HN 0.691 nan 8.210 nan 0.000 0.446 56 S N 4.016 119.737 115.700 0.036 0.000 2.563 56 S HA 0.278 4.755 4.470 0.010 0.000 0.294 56 S C 1.261 175.881 174.600 0.033 0.000 1.279 56 S CA 1.088 59.309 58.200 0.035 0.000 1.069 56 S CB 0.058 63.277 63.200 0.032 0.000 0.828 56 S HN 1.146 nan 8.310 nan 0.000 0.497 57 G N 4.198 113.020 108.800 0.038 0.000 2.268 57 G HA2 -0.214 3.752 3.960 0.010 0.000 0.240 57 G HA3 -0.214 3.752 3.960 0.010 0.000 0.240 57 G C 0.200 175.129 174.900 0.049 0.000 1.010 57 G CA 0.112 45.236 45.100 0.040 0.000 0.618 57 G HN 0.700 nan 8.290 nan 0.000 0.516 58 I N 2.816 123.415 120.570 0.048 0.000 2.496 58 I HA 0.268 4.444 4.170 0.010 0.000 0.285 58 I C -1.355 174.844 176.117 0.137 0.000 1.080 58 I CA -2.339 58.998 61.300 0.062 0.000 1.404 58 I CB 0.103 38.111 38.000 0.015 0.000 1.403 58 I HN -0.055 nan 8.210 nan 0.000 0.539 59 P HA 0.057 nan 4.420 nan 0.000 0.267 59 P C 0.811 178.237 177.300 0.209 0.000 1.201 59 P CA 0.118 63.356 63.100 0.231 0.000 0.775 59 P CB 0.531 32.415 31.700 0.307 0.000 0.854 60 S N 2.245 118.000 115.700 0.092 0.000 2.370 60 S HA -0.218 4.258 4.470 0.010 0.000 0.226 60 S C 1.592 176.188 174.600 -0.006 0.000 1.033 60 S CA 1.442 59.669 58.200 0.044 0.000 1.011 60 S CB -0.613 62.593 63.200 0.011 0.000 0.852 60 S HN 0.595 nan 8.310 nan 0.000 0.457 61 R N 0.594 121.031 120.500 -0.104 0.000 2.316 61 R HA -0.051 4.295 4.340 0.010 0.000 0.232 61 R C -0.437 175.650 176.300 -0.354 0.000 1.137 61 R CA 0.765 56.706 56.100 -0.264 0.000 1.012 61 R CB -0.748 29.314 30.300 -0.397 0.000 0.859 61 R HN 0.286 nan 8.270 nan 0.000 0.474 62 F N 2.046 121.963 119.950 -0.054 0.000 2.411 62 F HA 0.279 4.811 4.527 0.009 0.000 0.355 62 F C 0.389 176.145 175.800 -0.074 0.000 1.117 62 F CA -0.386 57.570 58.000 -0.074 0.000 1.139 62 F CB 1.547 40.528 39.000 -0.032 0.000 1.120 62 F HN 0.051 nan 8.300 nan 0.000 0.493 63 S N 1.644 117.377 115.700 0.054 0.000 2.541 63 S HA 0.923 5.399 4.470 0.010 0.000 0.271 63 S C -0.696 173.866 174.600 -0.064 0.000 1.133 63 S CA -0.837 57.366 58.200 0.005 0.000 0.876 63 S CB 1.739 64.928 63.200 -0.019 0.000 1.105 63 S HN 0.871 nan 8.310 nan 0.000 0.470 64 G N 0.405 109.193 108.800 -0.020 0.000 2.519 64 G HA2 0.788 4.754 3.960 0.010 0.000 0.307 64 G HA3 0.788 4.754 3.960 0.010 0.000 0.307 64 G C -0.745 174.195 174.900 0.067 0.000 1.266 64 G CA -0.476 44.614 45.100 -0.016 0.000 0.970 64 G HN 1.660 nan 8.290 nan 0.000 0.481 65 S N -1.019 114.745 115.700 0.107 0.000 2.625 65 S HA 0.956 5.433 4.470 0.010 0.000 0.271 65 S C -0.096 174.581 174.600 0.129 0.000 1.161 65 S CA 0.089 58.347 58.200 0.097 0.000 0.820 65 S CB 1.680 64.896 63.200 0.028 0.000 1.137 65 S HN 2.671 nan 8.310 nan 0.000 0.470 66 G N -0.187 108.625 108.800 0.021 0.000 2.381 66 G HA2 0.449 4.415 3.960 0.010 0.000 0.672 66 G HA3 0.449 4.415 3.960 0.010 0.000 0.672 66 G C -0.600 174.117 174.900 -0.305 0.000 1.324 66 G CA 0.008 44.992 45.100 -0.194 0.000 0.975 66 G HN 2.067 nan 8.290 nan 0.000 0.593 67 S N -1.395 113.882 115.700 -0.704 0.000 2.597 67 S HA 0.764 5.240 4.470 0.010 0.000 0.274 67 S C 1.038 175.343 174.600 -0.491 0.000 1.132 67 S CA 1.299 59.233 58.200 -0.442 0.000 0.835 67 S CB 0.863 63.989 63.200 -0.123 0.000 1.092 67 S HN 3.082 nan 8.310 nan 0.000 0.457 68 G N 2.493 111.223 108.800 -0.116 0.000 3.377 68 G HA2 -0.302 3.664 3.960 0.010 0.000 0.304 68 G HA3 -0.302 3.664 3.960 0.010 0.000 0.304 68 G C 0.843 175.781 174.900 0.064 0.000 1.366 68 G CA 1.161 46.249 45.100 -0.019 0.000 1.020 68 G HN 1.497 nan 8.290 nan 0.000 0.621 69 T N 1.162 115.679 114.554 -0.063 0.000 2.975 69 T HA 0.347 4.704 4.350 0.010 0.000 0.257 69 T C -0.343 174.365 174.700 0.012 0.000 1.003 69 T CA 0.736 62.876 62.100 0.067 0.000 0.932 69 T CB 0.408 69.296 68.868 0.034 0.000 1.087 69 T HN 0.470 nan 8.240 nan 0.000 0.512 70 D N 0.989 121.192 120.400 -0.328 0.000 2.391 70 D HA 0.577 5.223 4.640 0.010 0.000 0.245 70 D C -1.089 174.842 176.300 -0.615 0.000 1.069 70 D CA -0.249 53.595 54.000 -0.259 0.000 0.831 70 D CB 1.385 42.089 40.800 -0.160 0.000 1.204 70 D HN 0.111 nan 8.370 nan 0.000 0.503 71 F N -0.045 119.968 119.950 0.104 0.000 2.613 71 F HA 0.520 5.054 4.527 0.011 0.000 0.310 71 F C 0.366 176.332 175.800 0.276 0.000 1.085 71 F CA -0.810 57.303 58.000 0.189 0.000 0.945 71 F CB 2.541 41.670 39.000 0.215 0.000 1.298 71 F HN -0.031 nan 8.300 nan 0.000 0.455 72 T N 2.484 117.277 114.554 0.398 0.000 2.952 72 T HA 0.641 4.997 4.350 0.010 0.000 0.305 72 T C -2.126 172.483 174.700 -0.153 0.000 1.064 72 T CA -0.457 61.736 62.100 0.155 0.000 1.008 72 T CB 1.170 70.058 68.868 0.033 0.000 1.078 72 T HN 0.581 nan 8.240 nan 0.000 0.459 73 L N 4.093 124.940 121.223 -0.627 0.000 2.313 73 L HA 0.805 5.151 4.340 0.010 0.000 0.283 73 L C -0.621 175.943 176.870 -0.510 0.000 1.013 73 L CA 0.122 54.391 54.840 -0.952 0.000 0.816 73 L CB 1.775 42.692 42.059 -1.904 0.000 1.236 73 L HN 0.622 nan 8.230 nan 0.000 0.419 74 S N 6.025 121.525 115.700 -0.334 0.000 2.473 74 S HA 0.679 5.155 4.470 0.010 0.000 0.307 74 S C -0.467 173.979 174.600 -0.258 0.000 1.094 74 S CA -0.375 57.673 58.200 -0.253 0.000 1.070 74 S CB 1.150 64.244 63.200 -0.176 0.000 1.019 74 S HN 0.509 nan 8.310 nan 0.000 0.480 75 I N 3.555 123.936 120.570 -0.315 0.000 2.437 75 I HA 0.275 4.451 4.170 0.010 0.000 0.279 75 I C -0.682 175.227 176.117 -0.348 0.000 1.028 75 I CA -0.724 60.307 61.300 -0.448 0.000 1.142 75 I CB 1.004 38.686 38.000 -0.530 0.000 1.266 75 I HN 0.453 nan 8.210 nan 0.000 0.461 76 N N 4.804 123.319 118.700 -0.308 0.000 2.411 76 N HA 0.056 4.802 4.740 0.010 0.000 0.259 76 N C 0.265 175.647 175.510 -0.213 0.000 1.103 76 N CA 0.089 53.011 53.050 -0.215 0.000 0.954 76 N CB 1.516 39.906 38.487 -0.161 0.000 1.085 76 N HN 0.652 nan 8.380 nan 0.000 0.485 77 S N 0.829 116.427 115.700 -0.169 0.000 3.681 77 S HA -0.147 4.329 4.470 0.010 0.000 0.473 77 S C -0.112 174.386 174.600 -0.170 0.000 0.830 77 S CA -0.375 57.743 58.200 -0.136 0.000 1.355 77 S CB -1.175 61.962 63.200 -0.105 0.000 0.892 77 S HN 0.347 nan 8.310 nan 0.000 0.649 78 V N 3.886 123.684 119.914 -0.194 0.000 2.694 78 V HA 0.125 4.251 4.120 0.010 0.000 0.306 78 V C 1.094 177.109 176.094 -0.132 0.000 1.054 78 V CA 0.693 62.849 62.300 -0.240 0.000 1.161 78 V CB 0.670 32.306 31.823 -0.311 0.000 0.916 78 V HN 0.705 nan 8.190 nan 0.000 0.490 79 E N 1.809 121.944 120.200 -0.108 0.000 2.239 79 E HA 0.271 4.627 4.350 0.010 0.000 0.261 79 E C 1.107 177.821 176.600 0.190 0.000 1.016 79 E CA 0.164 56.584 56.400 0.034 0.000 0.882 79 E CB 1.324 31.044 29.700 0.035 0.000 1.190 79 E HN 0.857 nan 8.360 nan 0.000 0.415 80 T N -1.916 112.825 114.554 0.312 0.000 2.881 80 T HA -0.208 4.148 4.350 0.010 0.000 0.270 80 T C 1.331 176.324 174.700 0.489 0.000 1.068 80 T CA 1.569 63.967 62.100 0.497 0.000 1.131 80 T CB -0.221 68.763 68.868 0.194 0.000 0.871 80 T HN 0.646 nan 8.240 nan 0.000 0.479 81 E N 0.834 121.204 120.200 0.283 0.000 2.502 81 E HA -0.018 4.338 4.350 0.010 0.000 0.194 81 E C 0.710 177.456 176.600 0.243 0.000 1.062 81 E CA 0.348 56.891 56.400 0.238 0.000 0.867 81 E CB -0.089 29.708 29.700 0.161 0.000 0.888 81 E HN 0.391 nan 8.360 nan 0.000 0.510 82 D N 0.493 121.005 120.400 0.186 0.000 2.350 82 D HA 0.056 4.702 4.640 0.010 0.000 0.213 82 D C -0.269 176.092 176.300 0.101 0.000 1.031 82 D CA 0.123 54.215 54.000 0.153 0.000 0.861 82 D CB -0.069 40.742 40.800 0.019 0.000 0.926 82 D HN 0.137 nan 8.370 nan 0.000 0.520 83 F N 1.006 121.074 119.950 0.195 0.000 2.518 83 F HA 0.444 4.973 4.527 0.005 0.000 0.359 83 F C 1.652 177.544 175.800 0.153 0.000 1.118 83 F CA 0.465 58.576 58.000 0.184 0.000 1.287 83 F CB 0.870 39.937 39.000 0.112 0.000 1.132 83 F HN -0.013 nan 8.300 nan 0.000 0.587 84 G N 2.052 111.033 108.800 0.301 0.000 2.332 84 G HA2 0.189 4.155 3.960 0.010 0.000 0.265 84 G HA3 0.189 4.155 3.960 0.010 0.000 0.265 84 G C -1.563 173.372 174.900 0.059 0.000 1.329 84 G CA -1.203 43.976 45.100 0.132 0.000 0.949 84 G HN 0.267 nan 8.290 nan 0.000 0.476 85 M N 0.109 119.653 119.600 -0.093 0.000 2.367 85 M HA 0.622 5.109 4.480 0.010 0.000 0.339 85 M C -1.254 174.776 176.300 -0.450 0.000 1.177 85 M CA -0.496 54.689 55.300 -0.190 0.000 1.068 85 M CB 0.952 33.468 32.600 -0.140 0.000 1.602 85 M HN 0.498 nan 8.290 nan 0.000 0.457 86 Y N 1.944 122.079 120.300 -0.276 0.000 2.361 86 Y HA 0.568 5.127 4.550 0.015 0.000 0.337 86 Y C -0.928 174.852 175.900 -0.199 0.000 0.965 86 Y CA -0.470 57.606 58.100 -0.040 0.000 1.091 86 Y CB 1.509 40.038 38.460 0.116 0.000 1.182 86 Y HN 0.464 nan 8.280 nan 0.000 0.450 87 F N 1.945 122.138 119.950 0.405 0.000 2.561 87 F HA 0.701 5.222 4.527 -0.011 0.000 0.321 87 F C -0.139 175.765 175.800 0.172 0.000 1.065 87 F CA -1.215 56.962 58.000 0.296 0.000 0.934 87 F CB 1.435 40.605 39.000 0.284 0.000 1.215 87 F HN 0.510 nan 8.300 nan 0.000 0.471 88 c N 0.985 119.599 118.600 0.024 0.000 2.529 88 c HA 0.840 5.416 4.570 0.010 0.000 0.329 88 c C -0.837 173.106 174.090 -0.245 0.000 1.194 88 c CA -0.637 55.364 56.329 -0.547 0.000 1.779 88 c CB 1.474 43.272 42.510 -1.187 0.000 2.322 88 c HN 0.872 nan 8.230 nan 0.000 0.500 89 Q N 1.641 121.208 119.800 -0.389 0.000 2.315 89 Q HA 0.499 4.845 4.340 0.010 0.000 0.273 89 Q C -1.516 174.199 176.000 -0.476 0.000 1.053 89 Q CA -0.030 55.475 55.803 -0.497 0.000 0.817 89 Q CB 2.418 30.752 28.738 -0.673 0.000 1.326 89 Q HN 0.986 nan 8.270 nan 0.000 0.423 90 Q N 0.644 120.173 119.800 -0.453 0.000 2.245 90 Q HA 0.546 4.892 4.340 0.010 0.000 0.256 90 Q C -0.485 175.239 176.000 -0.461 0.000 0.942 90 Q CA -0.418 55.127 55.803 -0.430 0.000 0.896 90 Q CB 1.847 30.387 28.738 -0.330 0.000 1.272 90 Q HN 0.520 nan 8.270 nan 0.000 0.442 91 S N 0.867 116.260 115.700 -0.511 0.000 2.843 91 S HA 0.158 4.634 4.470 0.010 0.000 0.249 91 S C 0.300 174.626 174.600 -0.457 0.000 1.047 91 S CA -0.398 57.193 58.200 -1.015 0.000 1.042 91 S CB -0.290 62.456 63.200 -0.758 0.000 0.936 91 S HN 0.733 nan 8.310 nan 0.000 0.531 92 N N 1.902 120.491 118.700 -0.185 0.000 2.173 92 N HA 0.045 4.791 4.740 0.010 0.000 0.184 92 N C -0.272 175.316 175.510 0.129 0.000 1.025 92 N CA 0.814 53.865 53.050 0.002 0.000 0.852 92 N CB 0.327 38.810 38.487 -0.006 0.000 0.998 92 N HN 0.398 nan 8.380 nan 0.000 0.427 93 S N -0.463 115.341 115.700 0.173 0.000 2.536 93 S HA 0.253 4.729 4.470 0.010 0.000 0.287 93 S C -1.251 173.599 174.600 0.416 0.000 1.101 93 S CA -0.729 57.632 58.200 0.269 0.000 0.950 93 S CB 1.978 65.268 63.200 0.150 0.000 1.056 93 S HN 0.252 nan 8.310 nan 0.000 0.481 94 W N 5.478 126.885 121.300 0.179 0.000 2.272 94 W HA 0.324 4.991 4.660 0.013 0.000 0.318 94 W C -2.439 174.101 176.519 0.034 0.000 1.255 94 W CA -1.753 55.623 57.345 0.051 0.000 1.200 94 W CB 0.645 30.054 29.460 -0.084 0.000 1.170 94 W HN 0.434 nan 8.180 nan 0.000 0.549 95 P HA 0.077 nan 4.420 nan 0.000 0.275 95 P C -1.032 176.013 177.300 -0.425 0.000 1.227 95 P CA 0.186 62.621 63.100 -1.107 0.000 0.781 95 P CB 0.852 32.043 31.700 -0.849 0.000 0.906 96 Y N 0.985 120.909 120.300 -0.627 0.000 2.411 96 Y HA 0.209 4.764 4.550 0.008 0.000 0.333 96 Y C 1.539 177.241 175.900 -0.330 0.000 1.186 96 Y CA -0.341 57.578 58.100 -0.302 0.000 1.381 96 Y CB 0.952 39.306 38.460 -0.177 0.000 1.273 96 Y HN 0.410 nan 8.280 nan 0.000 0.546 97 T N -0.299 114.166 114.554 -0.147 0.000 2.906 97 T HA 0.619 4.975 4.350 0.010 0.000 0.295 97 T C -1.083 173.456 174.700 -0.268 0.000 1.075 97 T CA -0.911 61.105 62.100 -0.140 0.000 1.005 97 T CB 1.591 70.412 68.868 -0.079 0.000 1.136 97 T HN 0.282 nan 8.240 nan 0.000 0.498 98 F N 0.202 120.104 119.950 -0.079 0.000 2.507 98 F HA 0.700 5.241 4.527 0.024 0.000 0.327 98 F C 1.212 177.003 175.800 -0.014 0.000 1.068 98 F CA -0.459 57.506 58.000 -0.059 0.000 0.965 98 F CB 1.709 40.643 39.000 -0.111 0.000 1.192 98 F HN 1.018 nan 8.300 nan 0.000 0.476 99 G N 0.139 109.068 108.800 0.214 0.000 2.616 99 G HA2 0.383 4.349 3.960 0.010 0.000 0.268 99 G HA3 0.383 4.349 3.960 0.010 0.000 0.268 99 G C 0.970 176.038 174.900 0.280 0.000 1.213 99 G CA -0.284 44.911 45.100 0.157 0.000 0.926 99 G HN 0.921 nan 8.290 nan 0.000 0.523 100 G N -1.306 107.610 108.800 0.193 0.000 2.598 100 G HA2 0.443 4.409 3.960 0.010 0.000 0.215 100 G HA3 0.443 4.409 3.960 0.010 0.000 0.215 100 G C 1.039 176.078 174.900 0.232 0.000 1.131 100 G CA 1.000 46.223 45.100 0.206 0.000 0.785 100 G HN 1.993 nan 8.290 nan 0.000 0.539 101 G N -1.832 107.040 108.800 0.120 0.000 2.705 101 G HA2 0.097 4.063 3.960 0.010 0.000 0.686 101 G HA3 0.097 4.063 3.960 0.010 0.000 0.686 101 G C -0.522 174.267 174.900 -0.184 0.000 1.285 101 G CA -0.318 44.566 45.100 -0.359 0.000 0.800 101 G HN 0.621 nan 8.290 nan 0.000 0.611 102 T N 2.201 116.660 114.554 -0.159 0.000 2.809 102 T HA 0.493 4.849 4.350 0.010 0.000 0.284 102 T C 0.307 175.022 174.700 0.025 0.000 0.992 102 T CA -0.584 61.511 62.100 -0.009 0.000 0.957 102 T CB 1.502 70.415 68.868 0.076 0.000 0.942 102 T HN 0.713 nan 8.240 nan 0.000 0.439 103 K N 4.055 124.471 120.400 0.027 0.000 2.297 103 K HA 0.403 4.729 4.320 0.010 0.000 0.286 103 K C -0.696 175.989 176.600 0.143 0.000 1.053 103 K CA -0.546 55.791 56.287 0.084 0.000 0.940 103 K CB 0.564 33.103 32.500 0.065 0.000 1.019 103 K HN 0.530 nan 8.250 nan 0.000 0.475 104 L N 5.467 126.824 121.223 0.223 0.000 2.262 104 L HA 0.273 4.619 4.340 0.010 0.000 0.288 104 L C -0.680 176.399 176.870 0.348 0.000 1.035 104 L CA -0.329 54.638 54.840 0.211 0.000 0.820 104 L CB 0.686 42.844 42.059 0.165 0.000 1.204 104 L HN 0.764 nan 8.230 nan 0.000 0.424 105 E N 4.524 124.945 120.200 0.369 0.000 2.249 105 E HA 0.440 4.796 4.350 0.010 0.000 0.263 105 E C -0.770 176.150 176.600 0.534 0.000 0.950 105 E CA -0.880 55.794 56.400 0.458 0.000 0.827 105 E CB 2.512 32.428 29.700 0.361 0.000 1.220 105 E HN 0.582 nan 8.360 nan 0.000 0.411 106 I N 1.334 122.033 120.570 0.215 0.000 2.371 106 I HA 0.196 4.372 4.170 0.010 0.000 0.290 106 I C -0.232 175.915 176.117 0.051 0.000 1.028 106 I CA -0.609 60.692 61.300 0.001 0.000 1.345 106 I CB 0.607 38.172 38.000 -0.726 0.000 1.407 106 I HN 0.585 nan 8.210 nan 0.000 0.501 107 K N 7.888 128.344 120.400 0.093 0.000 2.185 107 K HA 0.425 4.751 4.320 0.010 0.000 0.271 107 K C -0.608 175.846 176.600 -0.244 0.000 1.013 107 K CA -0.408 55.899 56.287 0.034 0.000 0.943 107 K CB 0.792 33.363 32.500 0.118 0.000 0.998 107 K HN 0.797 nan 8.250 nan 0.000 0.468 108 R N 1.146 121.294 120.500 -0.587 0.000 2.766 108 R HA 0.574 4.920 4.340 0.010 0.000 0.270 108 R C -1.452 174.626 176.300 -0.371 0.000 1.035 108 R CA -1.042 54.749 56.100 -0.515 0.000 0.911 108 R CB 0.680 30.600 30.300 -0.633 0.000 1.243 108 R HN 0.492 nan 8.270 nan 0.000 0.460 109 A N 1.122 123.837 122.820 -0.174 0.000 2.498 109 A HA 0.186 4.512 4.320 0.010 0.000 0.239 109 A C -0.490 177.145 177.584 0.085 0.000 1.068 109 A CA -0.164 51.863 52.037 -0.017 0.000 0.766 109 A CB -0.130 18.868 19.000 -0.004 0.000 1.003 109 A HN 0.671 nan 8.150 nan 0.000 0.497 110 D N 0.527 121.059 120.400 0.219 0.000 2.423 110 D HA 0.407 5.053 4.640 0.010 0.000 0.238 110 D C 0.124 176.588 176.300 0.275 0.000 1.142 110 D CA 1.357 55.572 54.000 0.359 0.000 0.884 110 D CB 0.934 41.900 40.800 0.277 0.000 1.199 110 D HN 0.722 nan 8.370 nan 0.000 0.438 111 A N 0.907 123.936 122.820 0.349 0.000 2.381 111 A HA 0.636 4.962 4.320 0.010 0.000 0.299 111 A C -0.364 177.354 177.584 0.224 0.000 1.049 111 A CA -0.719 51.459 52.037 0.236 0.000 0.715 111 A CB 1.475 20.590 19.000 0.191 0.000 1.222 111 A HN 0.552 nan 8.150 nan 0.000 0.428 112 A N 3.995 126.901 122.820 0.144 0.000 2.425 112 A HA 0.693 5.019 4.320 0.010 0.000 0.249 112 A C -2.164 175.440 177.584 0.033 0.000 1.084 112 A CA -1.175 50.899 52.037 0.061 0.000 0.781 112 A CB -0.293 18.749 19.000 0.070 0.000 1.019 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.211 nan 4.420 nan 0.000 0.277 113 P C -0.536 176.788 177.300 0.040 0.000 1.240 113 P CA -0.023 63.100 63.100 0.038 0.000 0.798 113 P CB 0.821 32.411 31.700 -0.184 0.000 0.979 114 T N 1.845 116.454 114.554 0.093 0.000 2.733 114 T HA 0.295 4.651 4.350 0.010 0.000 0.294 114 T C 0.066 174.820 174.700 0.090 0.000 0.956 114 T CA -0.282 61.863 62.100 0.075 0.000 0.987 114 T CB 0.229 69.147 68.868 0.083 0.000 0.920 114 T HN 0.088 nan 8.240 nan 0.000 0.470 115 V N 3.816 123.761 119.914 0.051 0.000 2.394 115 V HA 0.554 4.680 4.120 0.010 0.000 0.282 115 V C 0.096 176.222 176.094 0.052 0.000 1.031 115 V CA -0.599 61.729 62.300 0.047 0.000 0.881 115 V CB 1.645 33.451 31.823 -0.029 0.000 0.982 115 V HN 0.907 nan 8.190 nan 0.000 0.451 116 S N 5.173 120.942 115.700 0.115 0.000 2.557 116 S HA 0.667 5.143 4.470 0.010 0.000 0.291 116 S C -0.639 173.918 174.600 -0.072 0.000 1.116 116 S CA -0.398 57.825 58.200 0.038 0.000 0.992 116 S CB 1.846 65.204 63.200 0.265 0.000 1.028 116 S HN 0.686 nan 8.310 nan 0.000 0.484 117 I N 3.036 123.410 120.570 -0.328 0.000 2.441 117 I HA 0.658 4.834 4.170 0.010 0.000 0.295 117 I C -1.877 173.892 176.117 -0.579 0.000 0.994 117 I CA -1.035 60.140 61.300 -0.208 0.000 1.144 117 I CB 0.822 38.855 38.000 0.054 0.000 1.314 117 I HN 0.535 nan 8.210 nan 0.000 0.445 118 F N 7.787 127.755 119.950 0.030 0.000 2.518 118 F HA 0.566 5.100 4.527 0.011 0.000 0.323 118 F C -2.232 173.453 175.800 -0.191 0.000 1.129 118 F CA -2.130 55.808 58.000 -0.103 0.000 0.920 118 F CB 1.479 40.425 39.000 -0.090 0.000 1.160 118 F HN 0.265 nan 8.300 nan 0.000 0.440 119 P HA 0.305 nan 4.420 nan 0.000 0.277 119 P C -2.761 174.385 177.300 -0.257 0.000 1.271 119 P CA -1.800 61.006 63.100 -0.490 0.000 0.795 119 P CB 0.414 31.556 31.700 -0.930 0.000 1.101 120 P HA 0.040 nan 4.420 nan 0.000 0.269 120 P C 0.191 177.378 177.300 -0.189 0.000 1.209 120 P CA 0.304 63.206 63.100 -0.331 0.000 0.776 120 P CB 0.118 31.464 31.700 -0.590 0.000 0.876 121 S N 0.512 116.133 115.700 -0.131 0.000 2.603 121 S HA 0.120 4.596 4.470 0.010 0.000 0.268 121 S C 1.438 176.001 174.600 -0.061 0.000 1.317 121 S CA 0.119 58.273 58.200 -0.077 0.000 1.012 121 S CB 0.567 63.731 63.200 -0.061 0.000 0.926 121 S HN 0.479 nan 8.310 nan 0.000 0.539 122 S N 1.159 116.839 115.700 -0.033 0.000 2.399 122 S HA -0.180 4.296 4.470 0.010 0.000 0.231 122 S C 1.330 175.918 174.600 -0.020 0.000 1.022 122 S CA 1.221 59.412 58.200 -0.015 0.000 0.983 122 S CB -0.782 62.416 63.200 -0.004 0.000 0.803 122 S HN 0.801 nan 8.310 nan 0.000 0.480 123 E N 1.495 121.679 120.200 -0.027 0.000 2.051 123 E HA -0.154 4.202 4.350 0.010 0.000 0.192 123 E C 2.277 178.857 176.600 -0.034 0.000 0.991 123 E CA 1.473 57.857 56.400 -0.027 0.000 0.799 123 E CB -0.342 29.341 29.700 -0.028 0.000 0.748 123 E HN 0.769 nan 8.360 nan 0.000 0.449 124 Q N 0.262 120.032 119.800 -0.051 0.000 2.079 124 Q HA -0.123 4.223 4.340 0.010 0.000 0.200 124 Q C 2.129 178.095 176.000 -0.055 0.000 0.974 124 Q CA 0.900 56.666 55.803 -0.061 0.000 0.840 124 Q CB -0.037 28.646 28.738 -0.092 0.000 0.898 124 Q HN 0.291 nan 8.270 nan 0.000 0.430 125 L N 0.129 121.320 121.223 -0.054 0.000 2.042 125 L HA -0.217 4.129 4.340 0.010 0.000 0.210 125 L C 2.462 179.328 176.870 -0.006 0.000 1.076 125 L CA 1.651 56.476 54.840 -0.025 0.000 0.749 125 L CB -0.708 41.354 42.059 0.005 0.000 0.893 125 L HN 0.275 nan 8.230 nan 0.000 0.432 126 T N -1.160 113.389 114.554 -0.008 0.000 2.803 126 T HA -0.162 4.194 4.350 0.010 0.000 0.269 126 T C 1.910 176.607 174.700 -0.006 0.000 1.052 126 T CA 1.639 63.737 62.100 -0.003 0.000 1.136 126 T CB -0.111 68.754 68.868 -0.005 0.000 0.864 126 T HN 0.270 nan 8.240 nan 0.000 0.467 127 S N -0.343 115.349 115.700 -0.014 0.000 2.603 127 S HA 0.342 4.818 4.470 0.010 0.000 0.220 127 S C 1.774 176.366 174.600 -0.013 0.000 0.967 127 S CA 0.516 58.707 58.200 -0.015 0.000 0.920 127 S CB 0.098 63.285 63.200 -0.022 0.000 0.773 127 S HN 0.747 nan 8.310 nan 0.000 0.529 128 G N 0.837 109.631 108.800 -0.010 0.000 2.175 128 G HA2 -0.145 3.821 3.960 0.010 0.000 0.244 128 G HA3 -0.145 3.821 3.960 0.010 0.000 0.244 128 G C 0.224 175.116 174.900 -0.014 0.000 0.982 128 G CA -0.301 44.797 45.100 -0.004 0.000 0.641 128 G HN 0.810 nan 8.290 nan 0.000 0.527 129 G N -0.838 107.940 108.800 -0.037 0.000 2.461 129 G HA2 0.816 4.782 3.960 0.010 0.000 0.329 129 G HA3 0.816 4.782 3.960 0.010 0.000 0.329 129 G C -0.162 174.671 174.900 -0.111 0.000 1.170 129 G CA -0.074 44.988 45.100 -0.063 0.000 0.935 129 G HN 1.657 nan 8.290 nan 0.000 0.492 130 A N 0.690 123.413 122.820 -0.162 0.000 3.007 130 A HA 0.623 4.949 4.320 0.010 0.000 0.314 130 A C -0.140 177.241 177.584 -0.339 0.000 1.153 130 A CA -0.428 51.414 52.037 -0.325 0.000 0.780 130 A CB 0.587 19.367 19.000 -0.368 0.000 1.258 130 A HN 0.601 nan 8.150 nan 0.000 0.460 131 S N 0.861 116.389 115.700 -0.287 0.000 2.452 131 S HA 0.474 4.950 4.470 0.010 0.000 0.284 131 S C 0.116 174.560 174.600 -0.260 0.000 1.171 131 S CA -0.372 57.678 58.200 -0.250 0.000 1.064 131 S CB 1.183 64.277 63.200 -0.177 0.000 0.967 131 S HN 0.557 nan 8.310 nan 0.000 0.484 132 V N 4.754 124.506 119.914 -0.271 0.000 2.350 132 V HA 0.364 4.490 4.120 0.010 0.000 0.276 132 V C -0.040 176.048 176.094 -0.010 0.000 1.028 132 V CA -0.652 61.578 62.300 -0.115 0.000 0.860 132 V CB 1.085 32.847 31.823 -0.100 0.000 0.990 132 V HN 0.638 nan 8.190 nan 0.000 0.453 133 V N 4.074 124.049 119.914 0.102 0.000 2.483 133 V HA 0.455 4.581 4.120 0.010 0.000 0.295 133 V C -0.076 176.104 176.094 0.144 0.000 1.035 133 V CA -0.452 61.867 62.300 0.031 0.000 0.896 133 V CB 1.749 33.421 31.823 -0.252 0.000 0.986 133 V HN 0.993 nan 8.190 nan 0.000 0.447 134 c N 6.312 124.944 118.600 0.054 0.000 2.397 134 c HA 0.734 5.310 4.570 0.010 0.000 0.325 134 c C -0.848 173.177 174.090 -0.109 0.000 1.201 134 c CA -0.675 55.656 56.329 0.003 0.000 1.377 134 c CB -0.199 42.290 42.510 -0.034 0.000 2.038 134 c HN 0.679 nan 8.230 nan 0.000 0.457 135 F N 5.713 125.788 119.950 0.209 0.000 2.421 135 F HA 0.701 5.230 4.527 0.004 0.000 0.337 135 F C -0.052 175.809 175.800 0.102 0.000 1.105 135 F CA -0.937 57.152 58.000 0.149 0.000 1.049 135 F CB 1.393 40.502 39.000 0.182 0.000 1.139 135 F HN 0.275 nan 8.300 nan 0.000 0.479 136 L N 4.805 126.208 121.223 0.299 0.000 2.366 136 L HA 0.413 4.759 4.340 0.010 0.000 0.266 136 L C -0.625 176.470 176.870 0.375 0.000 1.010 136 L CA -0.349 54.614 54.840 0.205 0.000 0.879 136 L CB 0.536 42.615 42.059 0.033 0.000 1.228 136 L HN 0.444 nan 8.230 nan 0.000 0.439 137 N N 1.802 120.685 118.700 0.305 0.000 2.430 137 N HA 0.354 5.100 4.740 0.010 0.000 0.298 137 N C -0.230 175.426 175.510 0.244 0.000 1.130 137 N CA -0.842 52.364 53.050 0.261 0.000 0.894 137 N CB 1.210 39.773 38.487 0.127 0.000 1.209 137 N HN 0.392 nan 8.380 nan 0.000 0.503 138 N N -0.313 118.455 118.700 0.114 0.000 2.667 138 N HA -0.218 4.528 4.740 0.010 0.000 0.263 138 N C -1.260 174.323 175.510 0.122 0.000 1.038 138 N CA 0.667 53.741 53.050 0.040 0.000 0.749 138 N CB -1.533 36.975 38.487 0.036 0.000 0.892 138 N HN 0.469 nan 8.380 nan 0.000 0.546 139 F N -1.970 118.038 119.950 0.097 0.000 2.575 139 F HA 0.858 5.391 4.527 0.010 0.000 0.330 139 F C -0.307 175.661 175.800 0.279 0.000 1.056 139 F CA -1.497 56.539 58.000 0.061 0.000 0.964 139 F CB 1.362 40.243 39.000 -0.199 0.000 1.258 139 F HN 0.021 nan 8.300 nan 0.000 0.484 140 Y N 1.943 122.482 120.300 0.400 0.000 2.480 140 Y HA 0.476 5.031 4.550 0.008 0.000 0.329 140 Y C -2.963 173.252 175.900 0.525 0.000 1.127 140 Y CA -2.266 56.087 58.100 0.420 0.000 1.037 140 Y CB 2.370 40.962 38.460 0.220 0.000 1.320 140 Y HN 0.545 nan 8.280 nan 0.000 0.446 141 P HA 0.082 nan 4.420 nan 0.000 0.277 141 P C -0.109 177.182 177.300 -0.016 0.000 1.276 141 P CA -0.064 62.599 63.100 -0.729 0.000 0.788 141 P CB 1.246 32.613 31.700 -0.555 0.000 1.114 142 K N -0.390 119.833 120.400 -0.295 0.000 2.211 142 K HA -0.070 4.256 4.320 0.010 0.000 0.203 142 K C 0.070 176.710 176.600 0.066 0.000 1.050 142 K CA 0.809 56.895 56.287 -0.335 0.000 0.945 142 K CB -0.286 31.552 32.500 -1.102 0.000 0.732 142 K HN 0.414 nan 8.250 nan 0.000 0.451 143 D N 1.592 121.980 120.400 -0.020 0.000 2.412 143 D HA 0.028 4.674 4.640 0.010 0.000 0.257 143 D C -0.151 176.210 176.300 0.101 0.000 1.217 143 D CA 0.727 54.724 54.000 -0.006 0.000 0.897 143 D CB 0.791 41.539 40.800 -0.087 0.000 1.132 143 D HN 0.246 nan 8.370 nan 0.000 0.493 144 I N 1.685 122.324 120.570 0.115 0.000 2.842 144 I HA 0.201 4.377 4.170 0.010 0.000 0.297 144 I C -1.718 174.444 176.117 0.074 0.000 1.380 144 I CA -0.773 60.575 61.300 0.080 0.000 1.018 144 I CB 2.540 40.484 38.000 -0.092 0.000 1.311 144 I HN 0.091 nan 8.210 nan 0.000 0.439 145 N N 4.877 123.590 118.700 0.023 0.000 2.314 145 N HA 0.678 5.424 4.740 0.010 0.000 0.294 145 N C -1.919 173.583 175.510 -0.013 0.000 1.029 145 N CA -0.344 52.724 53.050 0.030 0.000 0.845 145 N CB 2.183 40.678 38.487 0.014 0.000 1.321 145 N HN 0.290 nan 8.380 nan 0.000 0.481 146 V N 3.170 123.086 119.914 0.003 0.000 2.487 146 V HA 0.483 4.609 4.120 0.010 0.000 0.298 146 V C -0.331 175.731 176.094 -0.054 0.000 1.028 146 V CA -0.713 61.543 62.300 -0.073 0.000 0.860 146 V CB 1.544 33.318 31.823 -0.081 0.000 0.991 146 V HN 0.607 nan 8.190 nan 0.000 0.427 147 K N 3.395 123.716 120.400 -0.132 0.000 2.345 147 K HA 0.482 4.809 4.320 0.010 0.000 0.255 147 K C -1.628 174.876 176.600 -0.160 0.000 0.934 147 K CA -0.497 55.752 56.287 -0.064 0.000 0.801 147 K CB 2.256 34.729 32.500 -0.044 0.000 1.137 147 K HN 0.582 nan 8.250 nan 0.000 0.424 148 W N 2.437 123.726 121.300 -0.019 0.000 2.433 148 W HA 0.369 5.031 4.660 0.005 0.000 0.315 148 W C -0.089 176.401 176.519 -0.047 0.000 1.087 148 W CA -0.430 56.901 57.345 -0.022 0.000 1.205 148 W CB 1.344 30.801 29.460 -0.005 0.000 1.288 148 W HN 0.173 nan 8.180 nan 0.000 0.504 149 K N 4.174 124.671 120.400 0.163 0.000 2.397 149 K HA 0.575 4.901 4.320 0.010 0.000 0.253 149 K C -1.046 175.524 176.600 -0.050 0.000 0.932 149 K CA -0.804 55.499 56.287 0.027 0.000 0.795 149 K CB 2.111 34.587 32.500 -0.041 0.000 1.159 149 K HN 0.347 nan 8.250 nan 0.000 0.424 150 I N 2.841 123.312 120.570 -0.164 0.000 2.382 150 I HA 0.110 4.286 4.170 0.010 0.000 0.286 150 I C -0.463 175.457 176.117 -0.328 0.000 1.002 150 I CA -0.436 60.616 61.300 -0.412 0.000 1.135 150 I CB 1.566 39.243 38.000 -0.539 0.000 1.288 150 I HN 0.682 nan 8.210 nan 0.000 0.448 151 D N 5.501 125.707 120.400 -0.323 0.000 2.751 151 D HA -0.207 4.439 4.640 0.010 0.000 0.233 151 D C 1.169 177.400 176.300 -0.115 0.000 1.149 151 D CA 1.648 55.545 54.000 -0.172 0.000 0.682 151 D CB -0.781 39.975 40.800 -0.073 0.000 1.068 151 D HN 1.152 nan 8.370 nan 0.000 0.429 152 G N -1.593 107.135 108.800 -0.120 0.000 2.225 152 G HA2 -0.314 3.652 3.960 0.010 0.000 0.254 152 G HA3 -0.314 3.652 3.960 0.010 0.000 0.254 152 G C 0.403 175.265 174.900 -0.064 0.000 0.988 152 G CA 0.516 45.569 45.100 -0.079 0.000 0.625 152 G HN 0.580 nan 8.290 nan 0.000 0.527 153 S N 0.504 116.159 115.700 -0.074 0.000 2.508 153 S HA 0.524 5.000 4.470 0.010 0.000 0.284 153 S C 0.066 174.640 174.600 -0.042 0.000 1.192 153 S CA -0.407 57.762 58.200 -0.052 0.000 1.070 153 S CB 2.107 65.277 63.200 -0.050 0.000 1.004 153 S HN 0.547 nan 8.310 nan 0.000 0.493 154 E N 1.490 121.681 120.200 -0.015 0.000 2.414 154 E HA 0.147 4.503 4.350 0.010 0.000 0.263 154 E C -0.140 176.472 176.600 0.020 0.000 1.000 154 E CA -0.238 56.171 56.400 0.014 0.000 0.914 154 E CB 0.502 30.213 29.700 0.018 0.000 0.948 154 E HN 0.390 nan 8.360 nan 0.000 0.444 155 R N 2.981 123.519 120.500 0.063 0.000 2.480 155 R HA 0.176 4.522 4.340 0.010 0.000 0.306 155 R C -0.160 176.186 176.300 0.076 0.000 0.958 155 R CA -0.084 56.043 56.100 0.045 0.000 0.861 155 R CB 1.173 31.489 30.300 0.026 0.000 1.171 155 R HN 0.688 nan 8.270 nan 0.000 0.445 156 Q N 1.552 121.377 119.800 0.041 0.000 2.477 156 Q HA 0.160 4.506 4.340 0.010 0.000 0.252 156 Q C -0.139 175.871 176.000 0.016 0.000 0.869 156 Q CA -0.079 55.753 55.803 0.048 0.000 0.969 156 Q CB 0.415 29.182 28.738 0.047 0.000 1.144 156 Q HN 0.709 nan 8.270 nan 0.000 0.577 157 N N -0.080 118.619 118.700 -0.002 0.000 2.530 157 N HA 0.118 4.864 4.740 0.010 0.000 0.273 157 N C 0.682 176.163 175.510 -0.048 0.000 1.173 157 N CA 1.214 54.255 53.050 -0.014 0.000 0.967 157 N CB 1.379 39.861 38.487 -0.007 0.000 1.109 157 N HN 0.285 nan 8.380 nan 0.000 0.453 158 G N 0.221 108.988 108.800 -0.054 0.000 2.175 158 G HA2 -0.237 3.729 3.960 0.010 0.000 0.244 158 G HA3 -0.237 3.729 3.960 0.010 0.000 0.244 158 G C -0.385 174.429 174.900 -0.144 0.000 0.982 158 G CA 0.213 45.258 45.100 -0.092 0.000 0.641 158 G HN 0.614 nan 8.290 nan 0.000 0.527 159 V N 1.376 121.219 119.914 -0.118 0.000 2.432 159 V HA 0.720 4.846 4.120 0.010 0.000 0.275 159 V C 0.043 176.113 176.094 -0.041 0.000 1.043 159 V CA -0.462 61.761 62.300 -0.128 0.000 0.925 159 V CB 1.478 33.278 31.823 -0.038 0.000 0.985 159 V HN 0.256 nan 8.190 nan 0.000 0.466 160 L N 5.553 126.745 121.223 -0.051 0.000 2.385 160 L HA 0.524 4.870 4.340 0.010 0.000 0.273 160 L C -0.181 176.660 176.870 -0.048 0.000 0.990 160 L CA -0.053 54.773 54.840 -0.023 0.000 0.821 160 L CB 1.944 43.984 42.059 -0.031 0.000 1.279 160 L HN 0.628 nan 8.230 nan 0.000 0.412 161 N N 0.944 119.590 118.700 -0.090 0.000 2.384 161 N HA 0.759 5.506 4.740 0.010 0.000 0.301 161 N C -1.180 174.080 175.510 -0.418 0.000 1.133 161 N CA -0.642 52.201 53.050 -0.345 0.000 0.853 161 N CB 2.051 40.193 38.487 -0.576 0.000 1.241 161 N HN 0.438 nan 8.380 nan 0.000 0.502 162 S N 0.714 116.079 115.700 -0.559 0.000 2.546 162 S HA 0.476 4.953 4.470 0.010 0.000 0.272 162 S C -1.873 172.556 174.600 -0.284 0.000 1.140 162 S CA -0.668 57.395 58.200 -0.229 0.000 0.920 162 S CB 0.753 63.935 63.200 -0.030 0.000 1.083 162 S HN 0.476 nan 8.310 nan 0.000 0.476 163 W N 2.922 124.301 121.300 0.131 0.000 2.689 163 W HA 0.390 5.034 4.660 -0.027 0.000 0.340 163 W C 0.335 176.932 176.519 0.129 0.000 1.060 163 W CA -0.774 56.660 57.345 0.149 0.000 1.218 163 W CB 1.741 31.284 29.460 0.139 0.000 1.410 163 W HN 0.748 nan 8.180 nan 0.000 0.528 164 T N -1.155 113.605 114.554 0.343 0.000 2.918 164 T HA 0.245 4.601 4.350 0.010 0.000 0.283 164 T C -0.071 174.787 174.700 0.263 0.000 1.001 164 T CA -0.654 61.580 62.100 0.223 0.000 1.041 164 T CB 1.592 70.534 68.868 0.124 0.000 1.028 164 T HN 0.119 nan 8.240 nan 0.000 0.511 165 D N 0.681 121.184 120.400 0.172 0.000 2.377 165 D HA 0.134 4.780 4.640 0.010 0.000 0.245 165 D C 0.372 176.689 176.300 0.028 0.000 1.196 165 D CA -0.351 53.749 54.000 0.166 0.000 0.962 165 D CB 0.382 41.242 40.800 0.099 0.000 1.127 165 D HN 0.707 nan 8.370 nan 0.000 0.471 166 Q N 0.891 120.629 119.800 -0.103 0.000 2.286 166 Q HA -0.072 4.274 4.340 0.010 0.000 0.290 166 Q C -0.215 175.602 176.000 -0.305 0.000 1.049 166 Q CA 0.101 55.545 55.803 -0.598 0.000 0.923 166 Q CB 0.527 28.931 28.738 -0.557 0.000 1.183 166 Q HN 0.336 nan 8.270 nan 0.000 0.383 167 D N 2.146 122.353 120.400 -0.321 0.000 2.417 167 D HA -0.051 4.595 4.640 0.010 0.000 0.250 167 D C 0.523 176.714 176.300 -0.183 0.000 1.166 167 D CA 0.335 54.220 54.000 -0.192 0.000 0.881 167 D CB 0.917 41.614 40.800 -0.172 0.000 1.164 167 D HN 0.718 nan 8.370 nan 0.000 0.467 168 S N 3.168 118.792 115.700 -0.126 0.000 2.555 168 S HA -0.098 4.379 4.470 0.010 0.000 0.230 168 S C 1.403 175.931 174.600 -0.119 0.000 0.978 168 S CA 0.391 58.519 58.200 -0.121 0.000 0.934 168 S CB 0.385 63.545 63.200 -0.067 0.000 0.766 168 S HN 0.407 nan 8.310 nan 0.000 0.533 169 K N 2.088 122.421 120.400 -0.112 0.000 2.225 169 K HA 0.083 4.409 4.320 0.010 0.000 0.204 169 K C 1.054 177.587 176.600 -0.112 0.000 1.047 169 K CA 1.334 57.564 56.287 -0.096 0.000 0.970 169 K CB 0.071 32.528 32.500 -0.072 0.000 0.939 169 K HN 0.462 nan 8.250 nan 0.000 0.472 170 D N -1.564 118.761 120.400 -0.125 0.000 2.433 170 D HA 0.148 4.794 4.640 0.010 0.000 0.211 170 D C -0.316 175.878 176.300 -0.177 0.000 1.114 170 D CA 0.152 54.075 54.000 -0.129 0.000 0.837 170 D CB 0.499 41.242 40.800 -0.095 0.000 0.984 170 D HN 0.029 nan 8.370 nan 0.000 0.505 171 S N -0.959 114.609 115.700 -0.221 0.000 3.380 171 S HA -0.203 4.273 4.470 0.010 0.000 0.300 171 S C 0.662 175.088 174.600 -0.290 0.000 1.255 171 S CA 1.175 59.203 58.200 -0.287 0.000 0.963 171 S CB -2.607 60.404 63.200 -0.316 0.000 1.106 171 S HN 0.858 nan 8.310 nan 0.000 0.629 172 T N -1.355 113.048 114.554 -0.252 0.000 2.897 172 T HA 0.730 5.086 4.350 0.010 0.000 0.278 172 T C -0.297 174.127 174.700 -0.459 0.000 0.981 172 T CA -0.545 61.432 62.100 -0.204 0.000 0.973 172 T CB 0.934 69.741 68.868 -0.102 0.000 1.092 172 T HN 0.161 nan 8.240 nan 0.000 0.543 173 Y N -0.749 119.345 120.300 -0.344 0.000 2.549 173 Y HA 0.665 5.211 4.550 -0.006 0.000 0.339 173 Y C 0.439 175.916 175.900 -0.704 0.000 1.053 173 Y CA -0.754 57.051 58.100 -0.492 0.000 1.105 173 Y CB 2.691 40.782 38.460 -0.614 0.000 1.258 173 Y HN 0.811 nan 8.280 nan 0.000 0.478 174 S N 2.770 118.410 115.700 -0.100 0.000 2.588 174 S HA 0.813 5.289 4.470 0.010 0.000 0.275 174 S C -1.177 173.600 174.600 0.295 0.000 1.130 174 S CA -0.963 57.306 58.200 0.115 0.000 0.855 174 S CB 1.917 65.166 63.200 0.081 0.000 1.116 174 S HN 0.637 nan 8.310 nan 0.000 0.472 175 M N 0.409 120.217 119.600 0.347 0.000 2.520 175 M HA 0.744 5.230 4.480 0.010 0.000 0.280 175 M C -1.435 174.931 176.300 0.111 0.000 1.232 175 M CA -0.615 54.744 55.300 0.098 0.000 0.892 175 M CB 2.148 34.685 32.600 -0.105 0.000 1.728 175 M HN 0.559 nan 8.290 nan 0.000 0.475 176 S N 1.240 116.938 115.700 -0.003 0.000 2.482 176 S HA 0.776 5.252 4.470 0.010 0.000 0.303 176 S C -0.868 173.688 174.600 -0.073 0.000 1.091 176 S CA -0.604 57.650 58.200 0.091 0.000 1.057 176 S CB 1.862 65.182 63.200 0.201 0.000 1.031 176 S HN 0.849 nan 8.310 nan 0.000 0.485 177 S N 1.851 117.555 115.700 0.006 0.000 2.605 177 S HA 0.670 5.147 4.470 0.010 0.000 0.308 177 S C -1.083 173.660 174.600 0.238 0.000 1.113 177 S CA -0.433 57.837 58.200 0.116 0.000 1.049 177 S CB 0.981 64.311 63.200 0.218 0.000 1.001 177 S HN 0.819 nan 8.310 nan 0.000 0.480 178 T N 5.260 119.855 114.554 0.069 0.000 2.809 178 T HA 0.406 4.762 4.350 0.010 0.000 0.284 178 T C -0.892 173.607 174.700 -0.335 0.000 0.992 178 T CA -0.449 61.597 62.100 -0.091 0.000 0.957 178 T CB 1.077 69.881 68.868 -0.107 0.000 0.942 178 T HN 0.552 nan 8.240 nan 0.000 0.439 179 L N 4.186 124.977 121.223 -0.720 0.000 2.255 179 L HA 0.506 4.852 4.340 0.010 0.000 0.289 179 L C -0.190 176.408 176.870 -0.454 0.000 1.046 179 L CA 0.217 54.563 54.840 -0.824 0.000 0.816 179 L CB 0.463 41.652 42.059 -1.450 0.000 1.197 179 L HN 0.552 nan 8.230 nan 0.000 0.427 180 T N 6.936 121.315 114.554 -0.291 0.000 2.753 180 T HA 0.570 4.926 4.350 0.010 0.000 0.297 180 T C 0.036 174.651 174.700 -0.141 0.000 0.981 180 T CA -0.206 61.776 62.100 -0.197 0.000 0.956 180 T CB 0.302 69.085 68.868 -0.141 0.000 0.936 180 T HN 0.461 nan 8.240 nan 0.000 0.463 181 L N 2.241 123.391 121.223 -0.122 0.000 2.271 181 L HA 0.692 5.039 4.340 0.010 0.000 0.265 181 L C 0.979 177.834 176.870 -0.026 0.000 1.013 181 L CA -1.278 53.539 54.840 -0.038 0.000 0.820 181 L CB 1.678 43.761 42.059 0.040 0.000 1.352 181 L HN 0.558 nan 8.230 nan 0.000 0.443 182 T N -3.528 111.041 114.554 0.026 0.000 2.927 182 T HA 0.215 4.571 4.350 0.010 0.000 0.281 182 T C 0.692 175.436 174.700 0.075 0.000 0.998 182 T CA -0.724 61.392 62.100 0.027 0.000 1.019 182 T CB 1.782 70.669 68.868 0.033 0.000 1.061 182 T HN 0.679 nan 8.240 nan 0.000 0.518 183 K N 0.271 120.710 120.400 0.065 0.000 2.063 183 K HA -0.217 4.109 4.320 0.010 0.000 0.208 183 K C 1.744 178.435 176.600 0.151 0.000 1.048 183 K CA 1.796 58.158 56.287 0.125 0.000 0.928 183 K CB -0.405 32.144 32.500 0.081 0.000 0.713 183 K HN 0.715 nan 8.250 nan 0.000 0.442 184 D N 0.974 121.431 120.400 0.095 0.000 2.126 184 D HA -0.209 4.437 4.640 0.010 0.000 0.190 184 D C 1.584 177.944 176.300 0.099 0.000 1.001 184 D CA 1.651 55.697 54.000 0.076 0.000 0.841 184 D CB -0.014 40.817 40.800 0.051 0.000 0.949 184 D HN 0.377 nan 8.370 nan 0.000 0.446 185 E N -1.373 118.907 120.200 0.133 0.000 2.107 185 E HA -0.175 4.181 4.350 0.010 0.000 0.191 185 E C 2.082 178.869 176.600 0.310 0.000 0.982 185 E CA 0.427 56.940 56.400 0.189 0.000 0.809 185 E CB -0.282 29.527 29.700 0.181 0.000 0.756 185 E HN 0.427 nan 8.360 nan 0.000 0.459 186 Y N 2.341 122.742 120.300 0.168 0.000 2.224 186 Y HA -0.166 4.391 4.550 0.012 0.000 0.289 186 Y C 1.555 177.606 175.900 0.251 0.000 1.146 186 Y CA 1.486 59.713 58.100 0.212 0.000 1.182 186 Y CB 0.093 38.576 38.460 0.038 0.000 0.983 186 Y HN -0.044 nan 8.280 nan 0.000 0.524 187 E N -0.216 120.018 120.200 0.057 0.000 2.502 187 E HA -0.016 4.340 4.350 0.010 0.000 0.194 187 E C 1.410 177.968 176.600 -0.069 0.000 1.062 187 E CA 0.053 56.418 56.400 -0.059 0.000 0.867 187 E CB 0.030 29.743 29.700 0.021 0.000 0.888 187 E HN 0.516 nan 8.360 nan 0.000 0.510 188 R N 0.015 120.466 120.500 -0.082 0.000 2.359 188 R HA 0.156 4.502 4.340 0.010 0.000 0.231 188 R C -0.129 175.857 176.300 -0.524 0.000 0.913 188 R CA 0.172 56.111 56.100 -0.268 0.000 1.075 188 R CB 0.331 30.449 30.300 -0.304 0.000 1.087 188 R HN 0.161 nan 8.270 nan 0.000 0.515 189 H N -2.286 116.752 119.070 -0.053 0.000 2.946 189 H HA 0.233 4.795 4.556 0.011 0.000 0.365 189 H C 0.104 175.359 175.328 -0.121 0.000 1.197 189 H CA -0.799 55.176 56.048 -0.122 0.000 1.131 189 H CB 1.643 31.272 29.762 -0.221 0.000 1.849 189 H HN -0.216 nan 8.280 nan 0.000 0.555 190 N N -0.641 118.031 118.700 -0.046 0.000 2.646 190 N HA 0.044 4.790 4.740 0.010 0.000 0.214 190 N C -0.126 175.332 175.510 -0.087 0.000 1.042 190 N CA 0.307 53.339 53.050 -0.030 0.000 0.925 190 N CB 0.740 39.210 38.487 -0.028 0.000 1.383 190 N HN 0.333 nan 8.380 nan 0.000 0.439 191 S N -0.389 115.160 115.700 -0.252 0.000 2.499 191 S HA 0.394 4.870 4.470 0.010 0.000 0.279 191 S C -1.566 172.668 174.600 -0.611 0.000 1.219 191 S CA -0.398 57.620 58.200 -0.303 0.000 1.062 191 S CB -0.061 63.021 63.200 -0.196 0.000 0.978 191 S HN 0.238 nan 8.310 nan 0.000 0.489 192 Y N 2.271 122.298 120.300 -0.455 0.000 2.361 192 Y HA 0.432 4.988 4.550 0.010 0.000 0.337 192 Y C 0.433 176.151 175.900 -0.303 0.000 0.965 192 Y CA -0.628 57.241 58.100 -0.386 0.000 1.091 192 Y CB 2.327 40.417 38.460 -0.615 0.000 1.182 192 Y HN 0.482 nan 8.280 nan 0.000 0.450 193 T N 2.365 116.917 114.554 -0.003 0.000 2.886 193 T HA 0.317 4.673 4.350 0.010 0.000 0.292 193 T C -1.401 173.128 174.700 -0.285 0.000 1.012 193 T CA -0.576 61.459 62.100 -0.107 0.000 0.982 193 T CB 1.306 70.101 68.868 -0.121 0.000 1.018 193 T HN 0.714 nan 8.240 nan 0.000 0.451 194 c N 3.746 122.063 118.600 -0.471 0.000 2.281 194 c HA 0.564 5.140 4.570 0.010 0.000 0.323 194 c C -0.213 173.610 174.090 -0.445 0.000 1.270 194 c CA -0.413 55.421 56.329 -0.825 0.000 1.559 194 c CB -0.831 41.177 42.510 -0.837 0.000 2.239 194 c HN 0.905 nan 8.230 nan 0.000 0.488 195 E N 3.692 123.658 120.200 -0.390 0.000 2.165 195 E HA 0.597 4.953 4.350 0.010 0.000 0.266 195 E C -0.669 175.810 176.600 -0.201 0.000 0.889 195 E CA -0.214 56.048 56.400 -0.229 0.000 0.756 195 E CB 1.892 31.496 29.700 -0.159 0.000 1.131 195 E HN 0.830 nan 8.360 nan 0.000 0.411 196 A N 2.848 125.572 122.820 -0.160 0.000 2.303 196 A HA 0.513 4.839 4.320 0.010 0.000 0.320 196 A C -0.356 177.179 177.584 -0.082 0.000 1.192 196 A CA -0.557 51.398 52.037 -0.137 0.000 0.821 196 A CB 1.168 20.067 19.000 -0.169 0.000 1.188 196 A HN 0.468 nan 8.150 nan 0.000 0.492 197 T N 3.372 117.893 114.554 -0.055 0.000 2.758 197 T HA 0.514 4.870 4.350 0.010 0.000 0.285 197 T C -0.672 174.044 174.700 0.027 0.000 0.981 197 T CA -0.040 62.049 62.100 -0.018 0.000 0.965 197 T CB 0.154 69.007 68.868 -0.025 0.000 0.927 197 T HN 0.696 nan 8.240 nan 0.000 0.448 198 H N 2.032 121.054 119.070 -0.080 0.000 2.930 198 H HA 0.282 4.843 4.556 0.008 0.000 0.371 198 H C 0.784 176.096 175.328 -0.026 0.000 1.169 198 H CA -0.670 55.334 56.048 -0.072 0.000 1.157 198 H CB 1.899 31.592 29.762 -0.115 0.000 1.789 198 H HN 0.609 nan 8.280 nan 0.000 0.547 199 K N 1.499 121.606 120.400 -0.488 0.000 2.242 199 K HA -0.158 4.168 4.320 0.010 0.000 0.206 199 K C 1.035 177.600 176.600 -0.058 0.000 1.045 199 K CA 2.283 58.410 56.287 -0.266 0.000 0.930 199 K CB -0.057 32.241 32.500 -0.336 0.000 0.726 199 K HN 0.620 nan 8.250 nan 0.000 0.462 200 T N -1.560 113.065 114.554 0.119 0.000 3.160 200 T HA 0.006 4.362 4.350 0.010 0.000 0.257 200 T C 0.503 175.276 174.700 0.121 0.000 1.147 200 T CA 0.207 62.423 62.100 0.194 0.000 1.064 200 T CB -0.248 68.817 68.868 0.328 0.000 0.949 200 T HN 0.240 nan 8.240 nan 0.000 0.526 201 S N -0.938 114.813 115.700 0.085 0.000 2.543 201 S HA 0.434 4.910 4.470 0.010 0.000 0.271 201 S C 0.577 175.191 174.600 0.024 0.000 1.148 201 S CA -0.269 57.961 58.200 0.050 0.000 0.914 201 S CB 1.548 64.776 63.200 0.047 0.000 1.096 201 S HN 0.054 nan 8.310 nan 0.000 0.471 202 T N 1.506 116.069 114.554 0.015 0.000 2.833 202 T HA 0.056 4.412 4.350 0.010 0.000 0.269 202 T C 0.801 175.500 174.700 -0.001 0.000 1.054 202 T CA 1.614 63.716 62.100 0.004 0.000 1.135 202 T CB -0.659 68.211 68.868 0.004 0.000 0.869 202 T HN 1.055 nan 8.240 nan 0.000 0.466 203 S N 1.853 117.553 115.700 0.000 0.000 2.568 203 S HA 0.700 5.177 4.470 0.010 0.000 0.302 203 S C -2.931 171.663 174.600 -0.010 0.000 1.082 203 S CA -1.632 56.564 58.200 -0.007 0.000 1.009 203 S CB 1.899 65.094 63.200 -0.009 0.000 1.069 203 S HN 0.208 nan 8.310 nan 0.000 0.500 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C -0.733 176.544 177.300 -0.038 0.000 1.223 204 P CA -0.376 62.705 63.100 -0.032 0.000 0.784 204 P CB 0.436 32.108 31.700 -0.046 0.000 0.923 205 I N 1.812 122.353 120.570 -0.049 0.000 2.371 205 I HA 0.162 4.338 4.170 0.010 0.000 0.290 205 I C 0.209 176.278 176.117 -0.079 0.000 1.028 205 I CA -0.627 60.641 61.300 -0.054 0.000 1.345 205 I CB 1.111 39.077 38.000 -0.056 0.000 1.407 205 I HN 0.017 nan 8.210 nan 0.000 0.501 206 V N 7.314 127.186 119.914 -0.070 0.000 2.495 206 V HA 0.466 4.592 4.120 0.010 0.000 0.298 206 V C -0.070 175.978 176.094 -0.077 0.000 1.031 206 V CA -0.764 61.484 62.300 -0.087 0.000 0.871 206 V CB 1.770 33.550 31.823 -0.072 0.000 0.988 206 V HN 0.545 nan 8.190 nan 0.000 0.432 207 K N 2.640 122.981 120.400 -0.099 0.000 2.471 207 K HA 0.751 5.078 4.320 0.010 0.000 0.252 207 K C -0.715 175.851 176.600 -0.057 0.000 0.938 207 K CA -0.222 56.024 56.287 -0.069 0.000 0.796 207 K CB 2.139 34.592 32.500 -0.078 0.000 1.161 207 K HN 0.742 nan 8.250 nan 0.000 0.425 208 S N 2.426 118.124 115.700 -0.002 0.000 2.671 208 S HA 0.862 5.338 4.470 0.010 0.000 0.277 208 S C -1.795 172.887 174.600 0.137 0.000 1.165 208 S CA -0.694 57.509 58.200 0.006 0.000 0.822 208 S CB 0.849 64.013 63.200 -0.061 0.000 1.150 208 S HN 0.428 nan 8.310 nan 0.000 0.479 209 F N 0.422 120.424 119.950 0.086 0.000 2.678 209 F HA 0.696 5.228 4.527 0.009 0.000 0.308 209 F C -1.368 174.518 175.800 0.143 0.000 1.118 209 F CA -0.999 57.056 58.000 0.091 0.000 0.959 209 F CB 0.816 39.866 39.000 0.084 0.000 1.305 209 F HN 0.409 nan 8.300 nan 0.000 0.443 210 N N 1.908 120.808 118.700 0.333 0.000 2.362 210 N HA 0.396 5.142 4.740 0.010 0.000 0.298 210 N C 0.455 176.189 175.510 0.374 0.000 1.048 210 N CA -0.750 52.436 53.050 0.227 0.000 0.858 210 N CB 2.463 41.017 38.487 0.112 0.000 1.218 210 N HN 0.730 nan 8.380 nan 0.000 0.488 211 R N 0.860 121.560 120.500 0.333 0.000 2.152 211 R HA -0.128 4.218 4.340 0.010 0.000 0.232 211 R C 0.650 177.044 176.300 0.157 0.000 1.117 211 R CA 1.312 57.578 56.100 0.276 0.000 0.981 211 R CB -0.102 30.271 30.300 0.122 0.000 0.870 211 R HN 0.594 nan 8.270 nan 0.000 0.451 212 N N 0.327 119.095 118.700 0.114 0.000 2.449 212 N HA -0.049 4.697 4.740 0.010 0.000 0.191 212 N C 0.114 175.668 175.510 0.074 0.000 1.161 212 N CA 0.415 53.509 53.050 0.073 0.000 0.863 212 N CB 0.191 38.705 38.487 0.046 0.000 0.980 212 N HN 0.324 nan 8.380 nan 0.000 0.458 213 E N -0.792 119.470 120.200 0.103 0.000 4.266 213 E HA 0.499 4.855 4.350 0.010 0.000 0.262 213 E C -0.308 176.338 176.600 0.077 0.000 0.941 213 E CA -0.523 55.927 56.400 0.084 0.000 1.317 213 E CB 0.672 30.426 29.700 0.091 0.000 2.138 213 E HN 0.306 nan 8.360 nan 0.000 0.463 214 C N 0.000 119.344 119.300 0.073 0.000 2.653 214 C HA 0.000 4.466 4.460 0.010 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.755 27.740 0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568