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 2dgm_1_E DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 K N 0.828 121.224 120.400 -0.006 0.000 2.098 4 K HA 0.037 4.340 4.320 -0.029 0.000 0.203 4 K C 1.784 178.377 176.600 -0.011 0.000 1.051 4 K CA 0.649 56.931 56.287 -0.007 0.000 0.957 4 K CB 0.193 32.689 32.500 -0.006 0.000 0.738 4 K HN 0.045 nan 8.250 nan 0.000 0.447 5 Q N 0.891 120.683 119.800 -0.012 0.000 2.014 5 Q HA -0.156 4.166 4.340 -0.029 0.000 0.207 5 Q C 2.369 178.359 176.000 -0.017 0.000 0.993 5 Q CA 1.560 57.352 55.803 -0.017 0.000 0.850 5 Q CB -0.586 28.142 28.738 -0.016 0.000 0.916 5 Q HN 0.138 nan 8.270 nan 0.000 0.417 6 V N 0.873 120.779 119.914 -0.013 0.000 2.392 6 V HA -0.269 3.834 4.120 -0.029 0.000 0.249 6 V C 2.365 178.452 176.094 -0.012 0.000 1.059 6 V CA 2.180 64.473 62.300 -0.012 0.000 1.051 6 V CB -1.160 30.657 31.823 -0.009 0.000 0.658 6 V HN 0.392 nan 8.190 nan 0.000 0.455 7 T N -0.187 114.361 114.554 -0.011 0.000 2.708 7 T HA -0.194 4.139 4.350 -0.029 0.000 0.266 7 T C 1.662 176.355 174.700 -0.011 0.000 1.037 7 T CA 1.790 63.885 62.100 -0.009 0.000 1.146 7 T CB -0.393 68.471 68.868 -0.007 0.000 0.865 7 T HN 0.531 nan 8.240 nan 0.000 0.435 8 D N 0.834 121.225 120.400 -0.015 0.000 2.178 8 D HA -0.012 4.611 4.640 -0.029 0.000 0.202 8 D C 2.054 178.341 176.300 -0.022 0.000 0.974 8 D CA 0.464 54.453 54.000 -0.018 0.000 0.841 8 D CB -0.321 40.465 40.800 -0.023 0.000 0.953 8 D HN 0.178 nan 8.370 nan 0.000 0.478 9 L N 1.355 122.564 121.223 -0.023 0.000 2.056 9 L HA -0.093 4.230 4.340 -0.029 0.000 0.207 9 L C 2.342 179.201 176.870 -0.019 0.000 1.078 9 L CA 1.467 56.293 54.840 -0.024 0.000 0.749 9 L CB -0.429 41.616 42.059 -0.023 0.000 0.901 9 L HN -0.156 nan 8.230 nan 0.000 0.433 10 R N -1.109 119.382 120.500 -0.015 0.000 2.083 10 R HA -0.157 4.165 4.340 -0.029 0.000 0.237 10 R C 2.165 178.458 176.300 -0.012 0.000 1.137 10 R CA 1.869 57.962 56.100 -0.012 0.000 0.951 10 R CB -0.277 30.018 30.300 -0.009 0.000 0.851 10 R HN 0.417 nan 8.270 nan 0.000 0.434 11 S N 0.398 116.091 115.700 -0.012 0.000 2.383 11 S HA -0.147 4.306 4.470 -0.029 0.000 0.227 11 S C 1.648 176.239 174.600 -0.014 0.000 1.026 11 S CA 1.324 59.518 58.200 -0.010 0.000 0.981 11 S CB -0.156 63.039 63.200 -0.008 0.000 0.818 11 S HN 0.457 nan 8.310 nan 0.000 0.472 12 E N 0.401 120.590 120.200 -0.019 0.000 2.204 12 E HA -0.128 4.205 4.350 -0.029 0.000 0.195 12 E C 1.868 178.454 176.600 -0.022 0.000 0.990 12 E CA 0.635 57.021 56.400 -0.023 0.000 0.821 12 E CB -0.030 29.653 29.700 -0.029 0.000 0.750 12 E HN 0.344 nan 8.360 nan 0.000 0.477 13 L N -0.243 120.968 121.223 -0.019 0.000 2.168 13 L HA 0.047 4.370 4.340 -0.029 0.000 0.203 13 L C 1.697 178.557 176.870 -0.017 0.000 1.078 13 L CA 1.341 56.170 54.840 -0.018 0.000 0.780 13 L CB 0.065 42.114 42.059 -0.016 0.000 0.939 13 L HN 0.139 nan 8.230 nan 0.000 0.451 14 L N -1.042 120.173 121.223 -0.013 0.000 2.463 14 L HA 0.145 4.467 4.340 -0.029 0.000 0.219 14 L C 0.100 176.965 176.870 -0.009 0.000 1.088 14 L CA -0.380 54.454 54.840 -0.010 0.000 0.849 14 L CB -0.432 41.623 42.059 -0.007 0.000 1.012 14 L HN 0.107 nan 8.230 nan 0.000 0.468 15 D N 1.393 121.787 120.400 -0.010 0.000 2.472 15 D HA 0.048 4.671 4.640 -0.029 0.000 0.237 15 D C 0.597 176.889 176.300 -0.013 0.000 1.141 15 D CA 0.266 54.262 54.000 -0.007 0.000 0.875 15 D CB 0.855 41.650 40.800 -0.008 0.000 1.192 15 D HN 0.104 nan 8.370 nan 0.000 0.450 16 S N 1.727 117.426 115.700 -0.001 0.000 2.624 16 S HA 0.146 4.599 4.470 -0.029 0.000 0.263 16 S C 1.291 175.862 174.600 -0.048 0.000 1.287 16 S CA -0.687 57.508 58.200 -0.007 0.000 0.990 16 S CB 1.388 64.607 63.200 0.033 0.000 0.950 16 S HN 0.545 nan 8.310 nan 0.000 0.561 17 R N -0.247 120.185 120.500 -0.113 0.000 2.112 17 R HA -0.132 4.191 4.340 -0.029 0.000 0.242 17 R C 1.325 177.389 176.300 -0.393 0.000 1.137 17 R CA 2.095 58.010 56.100 -0.307 0.000 0.944 17 R CB -0.492 29.509 30.300 -0.499 0.000 0.857 17 R HN 0.751 nan 8.270 nan 0.000 0.435 18 F N -1.424 118.536 119.950 0.017 0.000 2.776 18 F HA 0.281 4.790 4.527 -0.031 0.000 0.300 18 F C 1.956 177.761 175.800 0.008 0.000 1.116 18 F CA 0.596 58.604 58.000 0.013 0.000 1.375 18 F CB 0.463 39.472 39.000 0.015 0.000 1.109 18 F HN 0.170 nan 8.300 nan 0.000 0.585 19 G N -0.273 108.601 108.800 0.123 0.000 2.986 19 G HA2 0.329 4.272 3.960 -0.029 0.000 0.213 19 G HA3 0.329 4.272 3.960 -0.029 0.000 0.213 19 G C 0.700 175.623 174.900 0.039 0.000 1.156 19 G CA 0.329 45.477 45.100 0.079 0.000 0.763 19 G HN 0.299 nan 8.290 nan 0.000 0.547 20 A N 0.407 123.235 122.820 0.014 0.000 2.445 20 A HA 0.409 4.712 4.320 -0.029 0.000 0.242 20 A C 1.466 179.052 177.584 0.003 0.000 1.075 20 A CA 0.122 52.155 52.037 -0.005 0.000 0.777 20 A CB 0.615 19.594 19.000 -0.034 0.000 1.013 20 A HN 0.259 nan 8.150 nan 0.000 0.493 21 K N 1.183 121.583 120.400 -0.001 0.000 2.097 21 K HA -0.146 4.156 4.320 -0.029 0.000 0.206 21 K C 1.911 178.511 176.600 0.000 0.000 1.049 21 K CA 1.856 58.144 56.287 0.002 0.000 0.933 21 K CB -0.163 32.334 32.500 -0.004 0.000 0.717 21 K HN 0.856 nan 8.250 nan 0.000 0.442 22 S N 0.419 116.114 115.700 -0.009 0.000 2.469 22 S HA -0.130 4.323 4.470 -0.029 0.000 0.238 22 S C 1.654 176.250 174.600 -0.007 0.000 0.998 22 S CA 0.843 59.038 58.200 -0.010 0.000 0.957 22 S CB -0.221 62.968 63.200 -0.018 0.000 0.764 22 S HN 0.444 nan 8.310 nan 0.000 0.514 23 I N 2.009 122.578 120.570 -0.002 0.000 3.941 23 I HA 0.127 4.280 4.170 -0.029 0.000 0.335 23 I C 1.602 177.743 176.117 0.040 0.000 1.402 23 I CA 0.226 61.534 61.300 0.013 0.000 1.112 23 I CB 0.138 38.140 38.000 0.004 0.000 1.043 23 I HN 0.433 nan 8.210 nan 0.000 0.395 24 S N -0.968 114.750 115.700 0.029 0.000 2.562 24 S HA 0.044 4.497 4.470 -0.029 0.000 0.221 24 S C 0.951 175.565 174.600 0.024 0.000 0.975 24 S CA 0.283 58.502 58.200 0.032 0.000 0.918 24 S CB -0.598 62.616 63.200 0.024 0.000 0.772 24 S HN 0.488 nan 8.310 nan 0.000 0.531 25 T N -0.661 113.904 114.554 0.018 0.000 2.940 25 T HA 0.703 5.036 4.350 -0.029 0.000 0.288 25 T C -0.149 174.556 174.700 0.008 0.000 1.045 25 T CA -1.097 61.010 62.100 0.012 0.000 1.018 25 T CB 0.821 69.694 68.868 0.009 0.000 1.151 25 T HN 0.189 nan 8.240 nan 0.000 0.529 26 I N 1.745 122.317 120.570 0.004 0.000 2.529 26 I HA 0.435 4.588 4.170 -0.029 0.000 0.284 26 I C 1.234 177.344 176.117 -0.011 0.000 1.082 26 I CA -0.837 60.462 61.300 -0.002 0.000 1.406 26 I CB 0.860 38.858 38.000 -0.003 0.000 1.405 26 I HN 0.937 nan 8.210 nan 0.000 0.548 27 A N 5.068 127.877 122.820 -0.019 0.000 2.520 27 A HA 0.051 4.354 4.320 -0.029 0.000 0.235 27 A C 0.209 177.771 177.584 -0.037 0.000 1.065 27 A CA -0.162 51.855 52.037 -0.033 0.000 0.764 27 A CB 0.123 19.096 19.000 -0.044 0.000 1.002 27 A HN 0.727 nan 8.150 nan 0.000 0.502 28 E N 0.650 120.821 120.200 -0.049 0.000 2.414 28 E HA 0.246 4.579 4.350 -0.029 0.000 0.263 28 E C 0.796 177.363 176.600 -0.055 0.000 1.000 28 E CA 1.077 57.446 56.400 -0.052 0.000 0.914 28 E CB 0.413 30.069 29.700 -0.073 0.000 0.948 28 E HN 0.668 nan 8.360 nan 0.000 0.444 29 S N 2.634 118.310 115.700 -0.039 0.000 2.820 29 S HA 0.267 4.720 4.470 -0.029 0.000 0.265 29 S C 0.731 175.318 174.600 -0.022 0.000 1.043 29 S CA -0.487 57.693 58.200 -0.034 0.000 1.245 29 S CB 0.256 63.440 63.200 -0.027 0.000 1.187 29 S HN 0.416 nan 8.310 nan 0.000 0.673 30 K N 0.658 121.048 120.400 -0.016 0.000 2.362 30 K HA 0.376 4.679 4.320 -0.029 0.000 0.203 30 K C 0.422 177.029 176.600 0.012 0.000 1.198 30 K CA 0.124 56.409 56.287 -0.002 0.000 0.908 30 K CB 0.570 33.069 32.500 -0.001 0.000 1.236 30 K HN 0.169 nan 8.250 nan 0.000 0.487 31 R N 0.085 120.592 120.500 0.013 0.000 2.892 31 R HA 0.276 4.598 4.340 -0.029 0.000 0.265 31 R C -0.998 175.338 176.300 0.059 0.000 1.025 31 R CA -0.886 55.244 56.100 0.050 0.000 0.982 31 R CB 1.050 31.377 30.300 0.046 0.000 1.185 31 R HN -0.114 nan 8.270 nan 0.000 0.484 32 F N 2.734 122.670 119.950 -0.023 0.000 2.543 32 F HA 0.145 4.655 4.527 -0.029 0.000 0.375 32 F C -1.576 174.206 175.800 -0.030 0.000 1.075 32 F CA -1.156 56.830 58.000 -0.024 0.000 1.225 32 F CB 0.409 39.393 39.000 -0.025 0.000 1.099 32 F HN 0.251 nan 8.300 nan 0.000 0.561 33 P HA -0.069 nan 4.420 nan 0.000 0.266 33 P C 0.273 177.576 177.300 0.005 0.000 1.193 33 P CA -0.023 62.999 63.100 -0.131 0.000 0.770 33 P CB 0.685 32.250 31.700 -0.224 0.000 0.836 34 L N 2.864 124.063 121.223 -0.041 0.000 2.121 34 L HA 0.099 4.421 4.340 -0.029 0.000 0.200 34 L C 0.835 177.598 176.870 -0.178 0.000 1.077 34 L CA 1.512 56.272 54.840 -0.134 0.000 0.766 34 L CB -0.466 41.411 42.059 -0.302 0.000 0.931 34 L HN 0.354 nan 8.230 nan 0.000 0.452 35 H N 0.781 119.867 119.070 0.026 0.000 2.496 35 H HA 0.322 4.860 4.556 -0.029 0.000 0.342 35 H C -0.410 174.923 175.328 0.008 0.000 1.170 35 H CA -0.480 55.579 56.048 0.018 0.000 1.274 35 H CB 0.769 30.536 29.762 0.008 0.000 1.538 35 H HN 0.366 nan 8.280 nan 0.000 0.542 36 E N 1.606 121.907 120.200 0.168 0.000 2.349 36 E HA 0.445 4.778 4.350 -0.029 0.000 0.262 36 E C -0.261 176.373 176.600 0.055 0.000 1.088 36 E CA -0.673 55.775 56.400 0.080 0.000 0.899 36 E CB 1.480 31.218 29.700 0.063 0.000 1.044 36 E HN 0.557 nan 8.360 nan 0.000 0.420 37 M N -0.619 118.995 119.600 0.024 0.000 2.664 37 M HA 0.509 4.971 4.480 -0.029 0.000 0.279 37 M C -0.769 175.529 176.300 -0.004 0.000 1.275 37 M CA -1.173 54.130 55.300 0.006 0.000 0.829 37 M CB 1.903 34.504 32.600 0.002 0.000 1.727 37 M HN 0.220 nan 8.290 nan 0.000 0.459 38 R N 2.297 122.789 120.500 -0.014 0.000 2.504 38 R HA -0.041 4.282 4.340 -0.029 0.000 0.291 38 R C 0.823 177.116 176.300 -0.012 0.000 0.974 38 R CA 0.716 56.805 56.100 -0.019 0.000 1.077 38 R CB 0.189 30.471 30.300 -0.031 0.000 0.926 38 R HN 0.852 nan 8.270 nan 0.000 0.407 39 D N 3.379 123.774 120.400 -0.008 0.000 2.144 39 D HA -0.221 4.401 4.640 -0.029 0.000 0.199 39 D C 0.756 177.071 176.300 0.026 0.000 0.984 39 D CA 1.547 55.551 54.000 0.007 0.000 0.834 39 D CB -0.038 40.759 40.800 -0.005 0.000 0.955 39 D HN 0.641 nan 8.370 nan 0.000 0.465 40 D N 1.592 121.990 120.400 -0.004 0.000 2.144 40 D HA -0.150 4.472 4.640 -0.029 0.000 0.200 40 D C 2.316 178.626 176.300 0.017 0.000 0.978 40 D CA 0.687 54.690 54.000 0.005 0.000 0.833 40 D CB -0.727 40.045 40.800 -0.046 0.000 0.961 40 D HN 0.272 nan 8.370 nan 0.000 0.470 41 V N 1.519 121.413 119.914 -0.034 0.000 2.358 41 V HA -0.161 3.942 4.120 -0.029 0.000 0.246 41 V C 2.931 179.006 176.094 -0.030 0.000 1.047 41 V CA 1.756 64.016 62.300 -0.066 0.000 1.035 41 V CB -1.005 30.777 31.823 -0.068 0.000 0.658 41 V HN 0.377 nan 8.190 nan 0.000 0.452 42 A N -0.246 122.572 122.820 -0.002 0.000 1.908 42 A HA -0.264 4.039 4.320 -0.029 0.000 0.218 42 A C 2.133 179.716 177.584 -0.001 0.000 1.181 42 A CA 2.182 54.215 52.037 -0.007 0.000 0.627 42 A CB -0.746 18.257 19.000 0.005 0.000 0.818 42 A HN 0.544 nan 8.150 nan 0.000 0.445 43 F N 0.378 120.287 119.950 -0.070 0.000 2.102 43 F HA -0.182 4.333 4.527 -0.020 0.000 0.298 43 F C 2.420 178.177 175.800 -0.072 0.000 1.105 43 F CA 2.292 60.251 58.000 -0.068 0.000 1.239 43 F CB -0.367 38.596 39.000 -0.062 0.000 0.991 43 F HN 0.290 nan 8.300 nan 0.000 0.474 44 Q N 1.003 120.786 119.800 -0.027 0.000 2.061 44 Q HA -0.188 4.135 4.340 -0.029 0.000 0.204 44 Q C 2.100 178.008 176.000 -0.154 0.000 0.984 44 Q CA 2.460 58.208 55.803 -0.092 0.000 0.846 44 Q CB -0.610 28.082 28.738 -0.077 0.000 0.902 44 Q HN 0.645 nan 8.270 nan 0.000 0.421 45 I N -0.336 120.163 120.570 -0.118 0.000 2.127 45 I HA -0.300 3.853 4.170 -0.029 0.000 0.241 45 I C 2.089 178.107 176.117 -0.164 0.000 1.075 45 I CA 1.295 62.540 61.300 -0.092 0.000 1.334 45 I CB -0.339 37.621 38.000 -0.066 0.000 1.040 45 I HN 0.244 nan 8.210 nan 0.000 0.405 46 I N 0.580 121.008 120.570 -0.237 0.000 2.315 46 I HA -0.276 3.877 4.170 -0.029 0.000 0.248 46 I C 2.302 178.188 176.117 -0.385 0.000 1.117 46 I CA 1.506 62.643 61.300 -0.271 0.000 1.404 46 I CB -0.579 37.268 38.000 -0.255 0.000 1.071 46 I HN 0.334 nan 8.210 nan 0.000 0.419 47 N N 1.231 119.583 118.700 -0.581 0.000 2.104 47 N HA -0.232 4.491 4.740 -0.029 0.000 0.190 47 N C 1.469 176.584 175.510 -0.658 0.000 1.024 47 N CA 1.829 54.478 53.050 -0.667 0.000 0.853 47 N CB 0.015 38.018 38.487 -0.807 0.000 1.008 47 N HN 0.180 nan 8.380 nan 0.000 0.424 48 D N 0.176 120.325 120.400 -0.417 0.000 2.144 48 D HA -0.106 4.517 4.640 -0.029 0.000 0.200 48 D C 1.595 177.779 176.300 -0.194 0.000 0.978 48 D CA 0.776 54.616 54.000 -0.268 0.000 0.833 48 D CB -0.324 40.497 40.800 0.035 0.000 0.961 48 D HN 0.485 nan 8.370 nan 0.000 0.470 49 E N 0.241 120.337 120.200 -0.172 0.000 2.118 49 E HA -0.104 4.229 4.350 -0.029 0.000 0.195 49 E C 2.099 178.626 176.600 -0.121 0.000 0.992 49 E CA 0.390 56.727 56.400 -0.106 0.000 0.804 49 E CB -0.063 29.574 29.700 -0.104 0.000 0.741 49 E HN 0.284 nan 8.360 nan 0.000 0.458 50 L N 0.217 121.302 121.223 -0.229 0.000 2.456 50 L HA -0.154 4.168 4.340 -0.029 0.000 0.224 50 L C 1.699 178.503 176.870 -0.110 0.000 1.148 50 L CA 0.385 55.110 54.840 -0.193 0.000 0.825 50 L CB -0.283 41.625 42.059 -0.252 0.000 0.937 50 L HN 0.179 nan 8.230 nan 0.000 0.450 51 Y N -0.801 119.473 120.300 -0.044 0.000 2.421 51 Y HA -0.124 4.406 4.550 -0.032 0.000 0.292 51 Y C 2.132 178.013 175.900 -0.032 0.000 1.136 51 Y CA 0.312 58.391 58.100 -0.035 0.000 1.255 51 Y CB -0.150 38.291 38.460 -0.032 0.000 0.991 51 Y HN 0.096 nan 8.280 nan 0.000 0.552 52 L N -0.027 121.259 121.223 0.105 0.000 2.551 52 L HA -0.116 4.207 4.340 -0.029 0.000 0.228 52 L C 1.109 177.996 176.870 0.029 0.000 1.153 52 L CA 1.241 56.112 54.840 0.051 0.000 0.851 52 L CB -0.731 41.343 42.059 0.024 0.000 0.959 52 L HN 0.198 nan 8.230 nan 0.000 0.451 53 D N 0.061 120.478 120.400 0.028 0.000 2.277 53 D HA 0.116 4.739 4.640 -0.029 0.000 0.208 53 D C 1.453 177.767 176.300 0.023 0.000 0.962 53 D CA 0.978 54.987 54.000 0.015 0.000 0.865 53 D CB 0.562 41.364 40.800 0.003 0.000 0.939 53 D HN 0.364 nan 8.370 nan 0.000 0.510 54 G N 0.628 109.452 108.800 0.039 0.000 2.627 54 G HA2 -0.232 3.710 3.960 -0.029 0.000 0.214 54 G HA3 -0.232 3.710 3.960 -0.029 0.000 0.214 54 G C -0.409 174.509 174.900 0.030 0.000 1.331 54 G CA -0.413 44.701 45.100 0.023 0.000 0.891 54 G HN 0.256 nan 8.290 nan 0.000 0.539 55 N N 1.035 119.741 118.700 0.010 0.000 2.437 55 N HA 0.509 5.232 4.740 -0.029 0.000 0.259 55 N C 1.320 176.858 175.510 0.046 0.000 0.983 55 N CA 0.542 53.607 53.050 0.024 0.000 0.937 55 N CB 1.482 39.964 38.487 -0.008 0.000 1.122 55 N HN 1.125 nan 8.380 nan 0.000 0.499 56 A N 4.871 127.729 122.820 0.063 0.000 1.933 56 A HA -0.117 4.185 4.320 -0.029 0.000 0.218 56 A C 1.933 179.585 177.584 0.114 0.000 1.175 56 A CA 0.995 53.075 52.037 0.072 0.000 0.628 56 A CB -0.084 18.956 19.000 0.067 0.000 0.814 56 A HN 0.666 nan 8.150 nan 0.000 0.444 57 R N -0.199 120.390 120.500 0.149 0.000 2.189 57 R HA -0.067 4.256 4.340 -0.029 0.000 0.223 57 R C 1.514 178.049 176.300 0.392 0.000 1.092 57 R CA 1.218 57.467 56.100 0.248 0.000 0.989 57 R CB -0.435 29.971 30.300 0.176 0.000 0.876 57 R HN 0.728 nan 8.270 nan 0.000 0.457 58 Q N 0.093 120.037 119.800 0.240 0.000 2.319 58 Q HA 0.049 4.372 4.340 -0.029 0.000 0.202 58 Q C -0.014 176.109 176.000 0.204 0.000 0.896 58 Q CA -0.294 55.630 55.803 0.201 0.000 0.942 58 Q CB 0.254 28.888 28.738 -0.172 0.000 1.083 58 Q HN 0.066 nan 8.270 nan 0.000 0.510 59 N N 1.339 120.110 118.700 0.119 0.000 2.402 59 N HA 0.024 4.747 4.740 -0.029 0.000 0.259 59 N C -0.041 175.476 175.510 0.011 0.000 1.167 59 N CA 0.247 53.338 53.050 0.067 0.000 0.949 59 N CB 0.453 38.965 38.487 0.043 0.000 1.212 59 N HN 0.207 nan 8.380 nan 0.000 0.493 60 L N 2.174 123.390 121.223 -0.010 0.000 2.700 60 L HA 0.276 4.599 4.340 -0.029 0.000 0.234 60 L C 1.594 178.393 176.870 -0.118 0.000 1.156 60 L CA -0.082 54.671 54.840 -0.146 0.000 0.946 60 L CB 0.066 41.996 42.059 -0.215 0.000 1.216 60 L HN 0.493 nan 8.230 nan 0.000 0.493 61 A N -0.892 121.900 122.820 -0.046 0.000 2.095 61 A HA 0.061 4.363 4.320 -0.029 0.000 0.212 61 A C 1.270 178.848 177.584 -0.011 0.000 1.162 61 A CA 0.431 52.459 52.037 -0.015 0.000 0.753 61 A CB 0.047 19.069 19.000 0.037 0.000 0.840 61 A HN 0.240 nan 8.150 nan 0.000 0.468 62 T N -1.847 112.698 114.554 -0.016 0.000 2.913 62 T HA 0.447 4.779 4.350 -0.029 0.000 0.287 62 T C 0.169 174.863 174.700 -0.010 0.000 1.008 62 T CA -0.257 61.877 62.100 0.057 0.000 1.067 62 T CB 0.177 69.061 68.868 0.027 0.000 0.996 62 T HN 0.173 nan 8.240 nan 0.000 0.513 63 F N 1.143 121.035 119.950 -0.097 0.000 2.731 63 F HA 0.320 4.829 4.527 -0.030 0.000 0.298 63 F C 1.466 177.134 175.800 -0.219 0.000 1.106 63 F CA -0.585 57.326 58.000 -0.147 0.000 1.329 63 F CB -0.048 38.911 39.000 -0.069 0.000 1.100 63 F HN 0.432 nan 8.300 nan 0.000 0.592 64 C N 1.179 120.497 119.300 0.031 0.000 2.459 64 C HA 0.298 4.741 4.460 -0.029 0.000 0.374 64 C C 0.601 175.558 174.990 -0.054 0.000 1.241 64 C CA -1.220 57.772 59.018 -0.043 0.000 2.352 64 C CB 0.361 28.020 27.740 -0.135 0.000 2.490 64 C HN 0.174 nan 8.230 nan 0.000 0.583 65 Q N 1.522 121.304 119.800 -0.030 0.000 2.263 65 Q HA 0.072 4.395 4.340 -0.029 0.000 0.289 65 Q C 1.046 177.064 176.000 0.030 0.000 1.061 65 Q CA 0.734 56.543 55.803 0.010 0.000 0.927 65 Q CB 0.488 29.244 28.738 0.031 0.000 1.154 65 Q HN 0.981 nan 8.270 nan 0.000 0.378 66 T N -1.182 113.428 114.554 0.093 0.000 3.132 66 T HA 0.366 4.698 4.350 -0.029 0.000 0.274 66 T C -0.227 174.616 174.700 0.238 0.000 1.011 66 T CA -0.546 61.626 62.100 0.121 0.000 0.899 66 T CB 0.084 69.021 68.868 0.115 0.000 1.089 66 T HN 0.523 nan 8.240 nan 0.000 0.543 67 W N 1.256 122.572 121.300 0.026 0.000 3.363 67 W HA 0.549 5.193 4.660 -0.027 0.000 0.306 67 W C -2.270 174.276 176.519 0.045 0.000 1.253 67 W CA -0.638 56.738 57.345 0.052 0.000 1.195 67 W CB 1.509 30.999 29.460 0.050 0.000 1.366 67 W HN -0.021 nan 8.180 nan 0.000 0.551 68 D N 3.079 122.992 120.400 -0.813 0.000 2.756 68 D HA 0.154 4.777 4.640 -0.029 0.000 0.226 68 D C -0.789 174.717 176.300 -1.323 0.000 1.186 68 D CA -0.419 53.134 54.000 -0.745 0.000 0.845 68 D CB 2.157 42.633 40.800 -0.541 0.000 1.610 68 D HN 0.399 nan 8.370 nan 0.000 0.465 69 D N -0.630 119.264 120.400 -0.843 0.000 2.377 69 D HA -0.012 4.610 4.640 -0.029 0.000 0.245 69 D C 0.966 177.155 176.300 -0.185 0.000 1.196 69 D CA -0.309 53.357 54.000 -0.556 0.000 0.962 69 D CB 1.166 41.969 40.800 0.005 0.000 1.127 69 D HN 0.449 nan 8.370 nan 0.000 0.471 70 E N -0.323 119.823 120.200 -0.091 0.000 2.130 70 E HA -0.289 4.043 4.350 -0.029 0.000 0.196 70 E C 1.213 177.766 176.600 -0.078 0.000 0.998 70 E CA 1.255 57.617 56.400 -0.064 0.000 0.806 70 E CB 0.003 29.677 29.700 -0.045 0.000 0.738 70 E HN 0.388 nan 8.360 nan 0.000 0.459 71 N N -0.099 118.512 118.700 -0.147 0.000 2.244 71 N HA -0.114 4.609 4.740 -0.029 0.000 0.183 71 N C 1.766 177.021 175.510 -0.425 0.000 1.016 71 N CA 0.898 53.751 53.050 -0.328 0.000 0.866 71 N CB -0.030 38.126 38.487 -0.551 0.000 0.980 71 N HN 0.089 nan 8.380 nan 0.000 0.430 72 V N 1.115 120.814 119.914 -0.360 0.000 2.548 72 V HA -0.145 3.957 4.120 -0.029 0.000 0.249 72 V C 2.089 178.028 176.094 -0.258 0.000 1.055 72 V CA 1.170 63.286 62.300 -0.308 0.000 1.065 72 V CB -0.522 31.159 31.823 -0.236 0.000 0.681 72 V HN 0.388 nan 8.190 nan 0.000 0.462 73 H N 0.696 119.629 119.070 -0.228 0.000 2.353 73 H HA -0.104 4.439 4.556 -0.020 0.000 0.300 73 H C 2.378 177.620 175.328 -0.143 0.000 1.090 73 H CA 1.665 57.606 56.048 -0.178 0.000 1.327 73 H CB 0.141 29.796 29.762 -0.179 0.000 1.383 73 H HN 0.433 nan 8.280 nan 0.000 0.508 74 K N 0.474 120.854 120.400 -0.033 0.000 2.025 74 K HA -0.078 4.224 4.320 -0.029 0.000 0.207 74 K C 2.441 178.992 176.600 -0.081 0.000 1.049 74 K CA 0.733 56.985 56.287 -0.058 0.000 0.933 74 K CB -0.072 32.383 32.500 -0.075 0.000 0.714 74 K HN 0.144 nan 8.250 nan 0.000 0.438 75 L N 0.537 121.683 121.223 -0.129 0.000 2.083 75 L HA -0.182 4.140 4.340 -0.029 0.000 0.209 75 L C 2.589 179.410 176.870 -0.082 0.000 1.083 75 L CA 0.832 55.607 54.840 -0.107 0.000 0.752 75 L CB -0.313 41.659 42.059 -0.144 0.000 0.899 75 L HN 0.254 nan 8.230 nan 0.000 0.433 76 M N -0.697 118.839 119.600 -0.106 0.000 2.132 76 M HA -0.220 4.242 4.480 -0.029 0.000 0.263 76 M C 1.892 178.151 176.300 -0.068 0.000 1.065 76 M CA 1.684 56.925 55.300 -0.098 0.000 1.122 76 M CB -1.054 31.459 32.600 -0.146 0.000 1.365 76 M HN 0.221 nan 8.290 nan 0.000 0.411 77 D N 0.264 120.631 120.400 -0.055 0.000 2.144 77 D HA -0.090 4.533 4.640 -0.029 0.000 0.200 77 D C 2.102 178.385 176.300 -0.029 0.000 0.978 77 D CA 0.862 54.842 54.000 -0.034 0.000 0.833 77 D CB 0.095 40.883 40.800 -0.021 0.000 0.961 77 D HN 0.273 nan 8.370 nan 0.000 0.470 78 L N -0.314 120.891 121.223 -0.030 0.000 2.201 78 L HA -0.033 4.289 4.340 -0.029 0.000 0.212 78 L C 1.732 178.595 176.870 -0.012 0.000 1.105 78 L CA 0.800 55.631 54.840 -0.016 0.000 0.775 78 L CB -0.005 42.045 42.059 -0.015 0.000 0.913 78 L HN 0.012 nan 8.230 nan 0.000 0.440 79 S N -0.813 114.871 115.700 -0.026 0.000 2.540 79 S HA 0.110 4.563 4.470 -0.029 0.000 0.218 79 S C 1.705 176.273 174.600 -0.055 0.000 0.977 79 S CA -0.271 57.908 58.200 -0.035 0.000 0.918 79 S CB 0.214 63.393 63.200 -0.035 0.000 0.806 79 S HN 0.284 nan 8.310 nan 0.000 0.496 80 I N 2.367 122.910 120.570 -0.045 0.000 2.290 80 I HA -0.283 3.870 4.170 -0.029 0.000 0.253 80 I C 0.690 176.775 176.117 -0.054 0.000 1.112 80 I CA 1.289 62.561 61.300 -0.046 0.000 1.377 80 I CB 0.075 38.056 38.000 -0.031 0.000 1.060 80 I HN 0.245 nan 8.210 nan 0.000 0.428 81 N N 0.772 119.440 118.700 -0.053 0.000 2.204 81 N HA 0.123 4.845 4.740 -0.029 0.000 0.219 81 N C -0.447 174.961 175.510 -0.170 0.000 1.151 81 N CA 0.079 53.091 53.050 -0.063 0.000 0.867 81 N CB 0.425 38.910 38.487 -0.003 0.000 1.043 81 N HN 0.321 nan 8.380 nan 0.000 0.516 82 K N 1.531 121.780 120.400 -0.250 0.000 2.285 82 K HA 0.161 4.464 4.320 -0.029 0.000 0.286 82 K C -0.184 176.043 176.600 -0.621 0.000 1.072 82 K CA -0.431 55.495 56.287 -0.601 0.000 0.913 82 K CB 0.819 33.131 32.500 -0.314 0.000 1.067 82 K HN -0.110 nan 8.250 nan 0.000 0.479 83 N N 2.828 120.932 118.700 -0.994 0.000 2.406 83 N HA -0.028 4.695 4.740 -0.029 0.000 0.251 83 N C 0.413 175.779 175.510 -0.240 0.000 1.069 83 N CA -0.190 52.607 53.050 -0.423 0.000 0.947 83 N CB 0.412 38.762 38.487 -0.227 0.000 1.111 83 N HN 0.665 nan 8.380 nan 0.000 0.497 84 W N 4.974 126.113 121.300 -0.268 0.000 2.325 84 W HA -0.180 4.461 4.660 -0.031 0.000 0.299 84 W C 1.625 178.024 176.519 -0.200 0.000 1.215 84 W CA 0.783 58.006 57.345 -0.203 0.000 1.244 84 W CB -0.042 29.304 29.460 -0.189 0.000 1.140 84 W HN 0.632 nan 8.180 nan 0.000 0.523 85 I N 0.600 121.143 120.570 -0.045 0.000 2.617 85 I HA -0.142 4.011 4.170 -0.029 0.000 0.256 85 I C 0.402 176.317 176.117 -0.336 0.000 1.167 85 I CA 1.265 62.377 61.300 -0.313 0.000 1.469 85 I CB -0.470 37.137 38.000 -0.654 0.000 1.098 85 I HN -0.251 nan 8.210 nan 0.000 0.436 86 D N 1.722 122.034 120.400 -0.147 0.000 2.608 86 D HA 0.021 4.643 4.640 -0.029 0.000 0.224 86 D C 1.347 177.652 176.300 0.009 0.000 1.123 86 D CA 0.025 54.030 54.000 0.007 0.000 1.030 86 D CB 0.245 41.179 40.800 0.225 0.000 1.093 86 D HN 0.177 nan 8.370 nan 0.000 0.497 87 K N 0.688 121.007 120.400 -0.134 0.000 2.160 87 K HA -0.207 4.095 4.320 -0.029 0.000 0.206 87 K C 1.642 178.285 176.600 0.073 0.000 1.047 87 K CA 0.922 57.105 56.287 -0.173 0.000 0.930 87 K CB 0.175 32.454 32.500 -0.368 0.000 0.720 87 K HN 0.250 nan 8.250 nan 0.000 0.450 88 E N 1.052 121.307 120.200 0.092 0.000 2.230 88 E HA -0.061 4.272 4.350 -0.029 0.000 0.192 88 E C 1.422 178.024 176.600 0.004 0.000 0.987 88 E CA 0.751 57.214 56.400 0.105 0.000 0.841 88 E CB 0.275 30.020 29.700 0.074 0.000 0.783 88 E HN 0.363 nan 8.360 nan 0.000 0.481 89 E N -1.255 118.916 120.200 -0.049 0.000 2.250 89 E HA -0.039 4.293 4.350 -0.029 0.000 0.192 89 E C -0.209 176.053 176.600 -0.564 0.000 0.986 89 E CA 0.447 56.684 56.400 -0.273 0.000 0.849 89 E CB 0.286 29.828 29.700 -0.264 0.000 0.797 89 E HN 0.269 nan 8.360 nan 0.000 0.482 90 Y N 0.245 120.540 120.300 -0.009 0.000 2.495 90 Y HA 0.189 4.721 4.550 -0.029 0.000 0.362 90 Y C -1.818 174.079 175.900 -0.005 0.000 0.956 90 Y CA -2.026 56.065 58.100 -0.016 0.000 1.127 90 Y CB 0.825 39.260 38.460 -0.041 0.000 1.173 90 Y HN 0.046 nan 8.280 nan 0.000 0.639 91 P HA -0.252 nan 4.420 nan 0.000 0.216 91 P C 1.416 178.816 177.300 0.168 0.000 1.150 91 P CA 1.492 64.715 63.100 0.206 0.000 0.837 91 P CB 0.706 32.479 31.700 0.122 0.000 0.786 92 Q N 0.218 120.076 119.800 0.098 0.000 2.187 92 Q HA -0.008 4.314 4.340 -0.029 0.000 0.199 92 Q C 2.408 178.435 176.000 0.045 0.000 0.957 92 Q CA 1.467 57.312 55.803 0.070 0.000 0.857 92 Q CB -1.047 27.725 28.738 0.056 0.000 0.929 92 Q HN 0.092 nan 8.270 nan 0.000 0.453 93 S N -0.017 115.717 115.700 0.057 0.000 2.368 93 S HA -0.117 4.336 4.470 -0.029 0.000 0.225 93 S C 1.835 176.402 174.600 -0.056 0.000 1.030 93 S CA 0.988 59.200 58.200 0.021 0.000 0.999 93 S CB -0.445 62.780 63.200 0.042 0.000 0.844 93 S HN 0.585 nan 8.310 nan 0.000 0.459 94 A N 1.485 124.246 122.820 -0.099 0.000 1.902 94 A HA 0.104 4.406 4.320 -0.029 0.000 0.217 94 A C 2.347 179.841 177.584 -0.150 0.000 1.181 94 A CA 1.705 53.589 52.037 -0.255 0.000 0.623 94 A CB -1.074 17.674 19.000 -0.420 0.000 0.818 94 A HN 0.515 nan 8.150 nan 0.000 0.443 95 A N -0.124 122.692 122.820 -0.007 0.000 1.902 95 A HA -0.093 4.210 4.320 -0.029 0.000 0.217 95 A C 2.120 179.662 177.584 -0.069 0.000 1.181 95 A CA 1.537 53.590 52.037 0.026 0.000 0.623 95 A CB -0.593 18.451 19.000 0.074 0.000 0.818 95 A HN 0.502 nan 8.150 nan 0.000 0.443 96 I N -0.194 120.302 120.570 -0.122 0.000 2.226 96 I HA -0.251 3.902 4.170 -0.029 0.000 0.245 96 I C 2.415 178.434 176.117 -0.163 0.000 1.100 96 I CA 1.748 62.873 61.300 -0.292 0.000 1.374 96 I CB -0.357 37.497 38.000 -0.243 0.000 1.057 96 I HN 0.502 nan 8.210 nan 0.000 0.413 97 D N 1.334 121.726 120.400 -0.014 0.000 2.116 97 D HA -0.215 4.408 4.640 -0.029 0.000 0.193 97 D C 2.278 178.684 176.300 0.177 0.000 0.998 97 D CA 1.525 55.622 54.000 0.163 0.000 0.836 97 D CB 0.005 40.867 40.800 0.103 0.000 0.951 97 D HN 0.315 nan 8.370 nan 0.000 0.449 98 L N 0.167 121.424 121.223 0.057 0.000 2.131 98 L HA -0.119 4.204 4.340 -0.029 0.000 0.210 98 L C 2.924 179.826 176.870 0.053 0.000 1.092 98 L CA 0.849 55.728 54.840 0.066 0.000 0.759 98 L CB -0.297 41.779 42.059 0.028 0.000 0.903 98 L HN 0.010 nan 8.230 nan 0.000 0.435 99 R N -1.041 119.458 120.500 -0.001 0.000 2.092 99 R HA -0.122 4.201 4.340 -0.029 0.000 0.231 99 R C 2.407 178.761 176.300 0.089 0.000 1.119 99 R CA 1.484 57.593 56.100 0.015 0.000 0.970 99 R CB -0.638 29.612 30.300 -0.083 0.000 0.864 99 R HN 0.388 nan 8.270 nan 0.000 0.440 100 C N 0.133 119.505 119.300 0.119 0.000 2.429 100 C HA -0.058 4.384 4.460 -0.029 0.000 0.277 100 C C 2.723 177.618 174.990 -0.157 0.000 1.262 100 C CA 0.404 59.499 59.018 0.129 0.000 1.733 100 C CB -0.628 27.222 27.740 0.183 0.000 2.010 100 C HN 0.284 nan 8.230 nan 0.000 0.483 101 V N 1.965 121.861 119.914 -0.030 0.000 2.287 101 V HA -0.238 3.864 4.120 -0.029 0.000 0.248 101 V C 2.244 178.285 176.094 -0.089 0.000 1.053 101 V CA 2.207 64.495 62.300 -0.020 0.000 1.027 101 V CB -0.707 31.222 31.823 0.177 0.000 0.646 101 V HN 0.529 nan 8.190 nan 0.000 0.447 102 N N -0.108 118.569 118.700 -0.038 0.000 2.069 102 N HA -0.148 4.575 4.740 -0.029 0.000 0.191 102 N C 1.818 177.247 175.510 -0.135 0.000 1.031 102 N CA 1.766 54.781 53.050 -0.059 0.000 0.852 102 N CB -0.405 38.073 38.487 -0.015 0.000 1.018 102 N HN 0.434 nan 8.380 nan 0.000 0.423 103 M N 0.015 119.531 119.600 -0.140 0.000 2.117 103 M HA -0.113 4.350 4.480 -0.029 0.000 0.262 103 M C 2.046 178.077 176.300 -0.448 0.000 1.065 103 M CA 1.102 56.252 55.300 -0.250 0.000 1.114 103 M CB -0.257 32.219 32.600 -0.207 0.000 1.361 103 M HN -0.075 nan 8.290 nan 0.000 0.408 104 V N 0.362 119.953 119.914 -0.539 0.000 2.358 104 V HA -0.219 3.883 4.120 -0.029 0.000 0.246 104 V C 2.658 178.254 176.094 -0.830 0.000 1.047 104 V CA 1.918 63.702 62.300 -0.860 0.000 1.035 104 V CB -1.230 29.980 31.823 -1.021 0.000 0.658 104 V HN 0.512 nan 8.190 nan 0.000 0.452 105 A N 0.299 122.850 122.820 -0.448 0.000 1.908 105 A HA -0.318 3.985 4.320 -0.029 0.000 0.218 105 A C 2.041 179.514 177.584 -0.185 0.000 1.181 105 A CA 2.289 54.205 52.037 -0.203 0.000 0.627 105 A CB -0.708 18.228 19.000 -0.108 0.000 0.818 105 A HN 0.629 nan 8.150 nan 0.000 0.445 106 D N -0.711 119.541 120.400 -0.247 0.000 2.117 106 D HA -0.143 4.480 4.640 -0.029 0.000 0.198 106 D C 1.735 177.835 176.300 -0.335 0.000 0.982 106 D CA 1.228 55.087 54.000 -0.235 0.000 0.828 106 D CB -0.215 40.461 40.800 -0.207 0.000 0.967 106 D HN 0.236 nan 8.370 nan 0.000 0.464 107 L N -0.390 120.580 121.223 -0.422 0.000 2.127 107 L HA -0.074 4.249 4.340 -0.029 0.000 0.211 107 L C 1.025 177.733 176.870 -0.270 0.000 1.089 107 L CA 1.245 55.821 54.840 -0.441 0.000 0.757 107 L CB -0.391 41.320 42.059 -0.580 0.000 0.899 107 L HN 0.252 nan 8.230 nan 0.000 0.434 108 W N -0.503 120.611 121.300 -0.309 0.000 3.325 108 W HA 0.248 4.890 4.660 -0.029 0.000 0.370 108 W C 0.551 177.002 176.519 -0.114 0.000 1.169 108 W CA -0.227 56.936 57.345 -0.303 0.000 1.874 108 W CB -1.527 27.774 29.460 -0.265 0.000 1.076 108 W HN 0.422 nan 8.180 nan 0.000 0.684 109 H N -1.294 117.811 119.070 0.058 0.000 2.820 109 H HA -0.110 4.429 4.556 -0.028 0.000 0.295 109 H C 0.970 176.347 175.328 0.081 0.000 1.187 109 H CA 0.457 56.516 56.048 0.018 0.000 1.144 109 H CB -1.446 28.276 29.762 -0.066 0.000 1.354 109 H HN 0.088 nan 8.280 nan 0.000 0.395 110 A N 0.606 123.516 122.820 0.149 0.000 2.445 110 A HA 0.404 4.707 4.320 -0.029 0.000 0.242 110 A C -1.602 175.916 177.584 -0.109 0.000 1.075 110 A CA -1.004 50.944 52.037 -0.149 0.000 0.777 110 A CB 0.257 19.055 19.000 -0.337 0.000 1.013 110 A HN 0.147 nan 8.150 nan 0.000 0.493 111 P HA 0.187 nan 4.420 nan 0.000 0.264 111 P C -0.129 177.130 177.300 -0.069 0.000 1.183 111 P CA 0.592 63.647 63.100 -0.075 0.000 0.763 111 P CB 0.435 32.087 31.700 -0.079 0.000 0.807 112 A N 5.819 128.615 122.820 -0.041 0.000 2.548 112 A HA 0.224 4.527 4.320 -0.029 0.000 0.247 112 A C -1.595 175.970 177.584 -0.032 0.000 1.067 112 A CA -0.767 51.249 52.037 -0.035 0.000 0.757 112 A CB -1.049 17.938 19.000 -0.022 0.000 0.996 112 A HN 0.434 nan 8.150 nan 0.000 0.504 113 P HA 0.106 nan 4.420 nan 0.000 0.276 113 P C 0.392 177.685 177.300 -0.010 0.000 1.253 113 P CA -0.323 62.766 63.100 -0.019 0.000 0.766 113 P CB 1.002 32.695 31.700 -0.012 0.000 0.845 114 K N 3.634 124.029 120.400 -0.009 0.000 2.097 114 K HA -0.179 4.123 4.320 -0.029 0.000 0.206 114 K C 1.029 177.629 176.600 -0.001 0.000 1.049 114 K CA 1.565 57.849 56.287 -0.005 0.000 0.933 114 K CB -0.466 32.031 32.500 -0.005 0.000 0.717 114 K HN 0.293 nan 8.250 nan 0.000 0.442 115 N N 0.354 119.055 118.700 0.002 0.000 2.383 115 N HA 0.047 4.770 4.740 -0.029 0.000 0.192 115 N C 0.990 176.506 175.510 0.011 0.000 1.141 115 N CA 0.694 53.748 53.050 0.007 0.000 0.851 115 N CB 0.495 38.988 38.487 0.010 0.000 0.976 115 N HN 0.516 nan 8.380 nan 0.000 0.465 116 G N -0.601 108.204 108.800 0.008 0.000 2.179 116 G HA2 -0.299 3.644 3.960 -0.029 0.000 0.260 116 G HA3 -0.299 3.644 3.960 -0.029 0.000 0.260 116 G C -0.252 174.658 174.900 0.017 0.000 0.977 116 G CA 0.460 45.566 45.100 0.011 0.000 0.641 116 G HN 0.666 nan 8.290 nan 0.000 0.533 117 Q N 0.259 120.071 119.800 0.020 0.000 2.303 117 Q HA 0.757 5.080 4.340 -0.029 0.000 0.267 117 Q C 0.166 176.185 176.000 0.033 0.000 1.011 117 Q CA 0.372 56.194 55.803 0.032 0.000 0.740 117 Q CB 1.231 29.996 28.738 0.045 0.000 1.250 117 Q HN 1.155 nan 8.270 nan 0.000 0.458 118 A N 2.694 125.532 122.820 0.030 0.000 2.406 118 A HA 0.474 4.776 4.320 -0.029 0.000 0.243 118 A C -0.473 177.167 177.584 0.094 0.000 1.082 118 A CA -0.337 51.720 52.037 0.034 0.000 0.786 118 A CB 0.525 19.530 19.000 0.009 0.000 1.029 118 A HN 0.576 nan 8.150 nan 0.000 0.495 119 V N 1.735 121.724 119.914 0.126 0.000 2.385 119 V HA 0.653 4.755 4.120 -0.029 0.000 0.269 119 V C 0.807 177.151 176.094 0.417 0.000 1.043 119 V CA 0.879 63.313 62.300 0.225 0.000 0.906 119 V CB -0.002 31.939 31.823 0.197 0.000 0.995 119 V HN 1.515 nan 8.190 nan 0.000 0.467 120 G N 3.046 112.131 108.800 0.474 0.000 2.322 120 G HA2 0.555 4.498 3.960 -0.029 0.000 0.295 120 G HA3 0.555 4.498 3.960 -0.029 0.000 0.295 120 G C -1.040 174.183 174.900 0.538 0.000 1.369 120 G CA 0.108 45.574 45.100 0.610 0.000 0.821 120 G HN 0.742 nan 8.290 nan 0.000 0.536 121 T N -0.701 114.182 114.554 0.549 0.000 2.840 121 T HA 0.508 4.841 4.350 -0.029 0.000 0.317 121 T C -1.104 173.829 174.700 0.388 0.000 1.401 121 T CA -0.603 61.793 62.100 0.494 0.000 1.028 121 T CB 1.691 70.834 68.868 0.459 0.000 1.317 121 T HN 0.826 nan 8.240 nan 0.000 0.495 122 N N 1.192 120.030 118.700 0.230 0.000 2.513 122 N HA 0.539 5.261 4.740 -0.029 0.000 0.274 122 N C -0.409 174.788 175.510 -0.523 0.000 1.189 122 N CA 0.038 52.803 53.050 -0.476 0.000 0.975 122 N CB 1.349 39.494 38.487 -0.570 0.000 1.157 122 N HN 0.877 nan 8.380 nan 0.000 0.465 123 T N -0.494 113.659 114.554 -0.668 0.000 2.812 123 T HA 0.356 4.688 4.350 -0.029 0.000 0.294 123 T C 1.378 175.745 174.700 -0.554 0.000 1.159 123 T CA -0.799 60.970 62.100 -0.552 0.000 1.008 123 T CB 0.791 69.462 68.868 -0.329 0.000 1.289 123 T HN 0.268 nan 8.240 nan 0.000 0.514 124 I N 0.826 121.150 120.570 -0.409 0.000 2.493 124 I HA 0.223 4.376 4.170 -0.029 0.000 0.254 124 I C 1.401 177.411 176.117 -0.178 0.000 1.160 124 I CA 1.678 62.804 61.300 -0.290 0.000 1.445 124 I CB -1.029 36.852 38.000 -0.198 0.000 1.086 124 I HN 1.025 nan 8.210 nan 0.000 0.433 125 G N -1.681 107.007 108.800 -0.186 0.000 2.489 125 G HA2 0.188 4.131 3.960 -0.029 0.000 0.305 125 G HA3 0.188 4.131 3.960 -0.029 0.000 0.305 125 G C 0.193 175.023 174.900 -0.116 0.000 1.311 125 G CA 0.058 45.084 45.100 -0.124 0.000 0.813 125 G HN -0.148 nan 8.290 nan 0.000 0.480 126 S N -0.535 115.138 115.700 -0.046 0.000 2.423 126 S HA -0.084 4.369 4.470 -0.029 0.000 0.231 126 S C 2.548 177.088 174.600 -0.101 0.000 1.014 126 S CA 1.812 59.998 58.200 -0.023 0.000 0.965 126 S CB -0.191 63.034 63.200 0.042 0.000 0.785 126 S HN 0.681 nan 8.310 nan 0.000 0.495 127 S N 1.437 117.076 115.700 -0.102 0.000 2.351 127 S HA -0.204 4.249 4.470 -0.029 0.000 0.220 127 S C 1.954 176.443 174.600 -0.185 0.000 1.035 127 S CA 1.807 59.913 58.200 -0.158 0.000 1.031 127 S CB -0.445 62.709 63.200 -0.077 0.000 0.928 127 S HN 0.679 nan 8.310 nan 0.000 0.433 128 E N 0.350 120.469 120.200 -0.135 0.000 2.085 128 E HA -0.128 4.205 4.350 -0.029 0.000 0.194 128 E C 2.072 178.548 176.600 -0.208 0.000 0.994 128 E CA 1.113 57.424 56.400 -0.148 0.000 0.801 128 E CB -0.471 29.139 29.700 -0.149 0.000 0.743 128 E HN 0.581 nan 8.360 nan 0.000 0.453 129 A N 0.447 123.159 122.820 -0.180 0.000 1.902 129 A HA -0.201 4.101 4.320 -0.029 0.000 0.217 129 A C 2.455 179.915 177.584 -0.207 0.000 1.181 129 A CA 1.484 53.435 52.037 -0.143 0.000 0.623 129 A CB -0.905 18.073 19.000 -0.037 0.000 0.818 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 C N -1.276 117.836 119.300 -0.315 0.000 2.450 130 C HA 0.003 4.445 4.460 -0.029 0.000 0.279 130 C C 2.840 177.318 174.990 -0.852 0.000 1.335 130 C CA 1.188 59.830 59.018 -0.627 0.000 1.749 130 C CB -1.209 25.905 27.740 -1.043 0.000 1.963 130 C HN 0.649 nan 8.230 nan 0.000 0.501 131 M N 0.159 119.388 119.600 -0.619 0.000 2.175 131 M HA -0.092 4.371 4.480 -0.029 0.000 0.264 131 M C 2.035 178.034 176.300 -0.502 0.000 1.063 131 M CA 1.667 56.626 55.300 -0.568 0.000 1.119 131 M CB -0.308 32.166 32.600 -0.209 0.000 1.377 131 M HN 0.364 nan 8.290 nan 0.000 0.415 132 L N -0.949 120.053 121.223 -0.368 0.000 2.093 132 L HA -0.091 4.232 4.340 -0.029 0.000 0.208 132 L C 2.636 179.567 176.870 0.103 0.000 1.085 132 L CA 1.245 55.915 54.840 -0.283 0.000 0.755 132 L CB -1.259 40.531 42.059 -0.449 0.000 0.904 132 L HN 0.393 nan 8.230 nan 0.000 0.435 133 G N -0.211 108.525 108.800 -0.107 0.000 2.422 133 G HA2 -0.170 3.772 3.960 -0.029 0.000 0.218 133 G HA3 -0.170 3.772 3.960 -0.029 0.000 0.218 133 G C 1.592 176.408 174.900 -0.139 0.000 1.146 133 G CA 0.719 45.751 45.100 -0.113 0.000 0.769 133 G HN 0.476 nan 8.290 nan 0.000 0.547 134 G N 0.455 108.984 108.800 -0.451 0.000 2.408 134 G HA2 -0.133 3.809 3.960 -0.029 0.000 0.217 134 G HA3 -0.133 3.809 3.960 -0.029 0.000 0.217 134 G C 1.862 176.748 174.900 -0.023 0.000 1.150 134 G CA 0.803 45.545 45.100 -0.596 0.000 0.776 134 G HN 0.387 nan 8.290 nan 0.000 0.542 135 M N 0.678 120.275 119.600 -0.006 0.000 2.086 135 M HA -0.007 4.456 4.480 -0.029 0.000 0.261 135 M C 3.074 179.581 176.300 0.344 0.000 1.067 135 M CA 1.413 56.831 55.300 0.196 0.000 1.116 135 M CB -0.213 32.388 32.600 0.001 0.000 1.348 135 M HN 0.329 nan 8.290 nan 0.000 0.407 136 A N 0.008 123.015 122.820 0.312 0.000 1.908 136 A HA -0.239 4.063 4.320 -0.029 0.000 0.218 136 A C 2.134 179.950 177.584 0.387 0.000 1.181 136 A CA 1.893 54.116 52.037 0.311 0.000 0.627 136 A CB -0.712 18.561 19.000 0.455 0.000 0.818 136 A HN 0.556 nan 8.150 nan 0.000 0.445 137 M N -0.652 119.166 119.600 0.362 0.000 2.117 137 M HA -0.177 4.285 4.480 -0.029 0.000 0.262 137 M C 2.163 178.698 176.300 0.392 0.000 1.065 137 M CA 2.318 57.815 55.300 0.327 0.000 1.114 137 M CB -0.153 32.579 32.600 0.221 0.000 1.361 137 M HN 0.437 nan 8.290 nan 0.000 0.408 138 K N -0.488 120.190 120.400 0.464 0.000 2.057 138 K HA -0.206 4.097 4.320 -0.029 0.000 0.206 138 K C 1.992 178.929 176.600 0.561 0.000 1.050 138 K CA 1.645 58.238 56.287 0.510 0.000 0.935 138 K CB -0.329 32.502 32.500 0.552 0.000 0.715 138 K HN 0.560 nan 8.250 nan 0.000 0.439 139 W N 1.319 122.776 121.300 0.260 0.000 2.381 139 W HA -0.126 4.517 4.660 -0.028 0.000 0.301 139 W C 2.094 178.716 176.519 0.171 0.000 1.205 139 W CA 0.853 58.313 57.345 0.192 0.000 1.285 139 W CB -0.041 29.487 29.460 0.114 0.000 1.133 139 W HN 0.187 nan 8.180 nan 0.000 0.521 140 R N -0.955 119.790 120.500 0.410 0.000 2.081 140 R HA -0.217 4.106 4.340 -0.029 0.000 0.235 140 R C 1.964 178.418 176.300 0.257 0.000 1.131 140 R CA 1.936 58.204 56.100 0.279 0.000 0.960 140 R CB -1.162 29.296 30.300 0.264 0.000 0.856 140 R HN 0.213 nan 8.270 nan 0.000 0.436 141 W N 2.050 123.431 121.300 0.136 0.000 2.355 141 W HA -0.146 4.497 4.660 -0.029 0.000 0.309 141 W C 2.001 178.549 176.519 0.049 0.000 1.206 141 W CA 1.233 58.635 57.345 0.094 0.000 1.284 141 W CB -0.132 29.392 29.460 0.106 0.000 1.145 141 W HN -0.135 nan 8.180 nan 0.000 0.502 142 R N 0.318 120.822 120.500 0.007 0.000 2.096 142 R HA -0.191 4.132 4.340 -0.029 0.000 0.240 142 R C 2.253 178.380 176.300 -0.289 0.000 1.139 142 R CA 2.211 58.123 56.100 -0.313 0.000 0.952 142 R CB -0.525 29.662 30.300 -0.189 0.000 0.854 142 R HN 0.213 nan 8.270 nan 0.000 0.436 143 K N -0.050 120.276 120.400 -0.122 0.000 2.097 143 K HA -0.149 4.154 4.320 -0.029 0.000 0.206 143 K C 2.209 178.741 176.600 -0.114 0.000 1.049 143 K CA 0.954 57.190 56.287 -0.085 0.000 0.933 143 K CB -0.121 32.382 32.500 0.004 0.000 0.717 143 K HN 0.121 nan 8.250 nan 0.000 0.442 144 R N 0.553 120.976 120.500 -0.128 0.000 2.066 144 R HA -0.063 4.259 4.340 -0.029 0.000 0.232 144 R C 2.174 178.349 176.300 -0.209 0.000 1.131 144 R CA 1.268 57.295 56.100 -0.122 0.000 0.955 144 R CB 0.031 30.290 30.300 -0.068 0.000 0.851 144 R HN 0.101 nan 8.270 nan 0.000 0.432 145 M N 0.496 119.854 119.600 -0.403 0.000 2.229 145 M HA -0.109 4.354 4.480 -0.029 0.000 0.264 145 M C 1.763 177.900 176.300 -0.271 0.000 1.063 145 M CA 1.539 56.589 55.300 -0.417 0.000 1.114 145 M CB -0.712 31.428 32.600 -0.767 0.000 1.387 145 M HN 0.194 nan 8.290 nan 0.000 0.420 146 E N 0.327 120.378 120.200 -0.247 0.000 2.106 146 E HA -0.086 4.246 4.350 -0.029 0.000 0.192 146 E C 2.099 178.632 176.600 -0.112 0.000 0.984 146 E CA 1.172 57.474 56.400 -0.162 0.000 0.806 146 E CB -0.070 29.545 29.700 -0.142 0.000 0.750 146 E HN 0.496 nan 8.360 nan 0.000 0.458 147 A N 1.129 123.887 122.820 -0.104 0.000 1.969 147 A HA -0.050 4.253 4.320 -0.029 0.000 0.218 147 A C 2.262 179.806 177.584 -0.066 0.000 1.169 147 A CA 1.518 53.513 52.037 -0.070 0.000 0.635 147 A CB -0.359 18.607 19.000 -0.056 0.000 0.810 147 A HN 0.275 nan 8.150 nan 0.000 0.445 148 A N -1.814 120.955 122.820 -0.084 0.000 2.208 148 A HA 0.406 4.709 4.320 -0.029 0.000 0.209 148 A C 1.785 179.329 177.584 -0.066 0.000 1.161 148 A CA 1.192 53.188 52.037 -0.070 0.000 0.782 148 A CB -0.878 18.076 19.000 -0.075 0.000 0.816 148 A HN 1.879 nan 8.150 nan 0.000 0.477 149 G N -0.465 108.289 108.800 -0.078 0.000 2.176 149 G HA2 -0.256 3.687 3.960 -0.029 0.000 0.252 149 G HA3 -0.256 3.687 3.960 -0.029 0.000 0.252 149 G C 0.052 174.912 174.900 -0.067 0.000 1.024 149 G CA 0.671 45.731 45.100 -0.066 0.000 0.755 149 G HN 0.609 nan 8.290 nan 0.000 0.507 150 K N 0.102 120.446 120.400 -0.093 0.000 2.166 150 K HA 0.547 4.850 4.320 -0.029 0.000 0.245 150 K C -2.454 174.083 176.600 -0.105 0.000 0.967 150 K CA -2.161 54.077 56.287 -0.081 0.000 0.863 150 K CB 1.441 33.898 32.500 -0.073 0.000 1.107 150 K HN -0.036 nan 8.250 nan 0.000 0.436 151 P HA -0.022 nan 4.420 nan 0.000 0.269 151 P C -0.010 177.255 177.300 -0.059 0.000 1.209 151 P CA 0.025 63.103 63.100 -0.036 0.000 0.776 151 P CB 0.467 32.178 31.700 0.018 0.000 0.876 152 T N -3.519 111.008 114.554 -0.045 0.000 3.252 152 T HA 0.082 4.415 4.350 -0.029 0.000 0.286 152 T C 0.485 175.343 174.700 0.263 0.000 1.013 152 T CA -0.311 61.776 62.100 -0.021 0.000 0.914 152 T CB -0.452 68.280 68.868 -0.226 0.000 1.131 152 T HN 0.373 nan 8.240 nan 0.000 0.529 153 D N 0.761 121.276 120.400 0.191 0.000 2.339 153 D HA 0.037 4.660 4.640 -0.029 0.000 0.217 153 D C 0.445 176.838 176.300 0.154 0.000 1.050 153 D CA -0.219 53.873 54.000 0.153 0.000 0.856 153 D CB 0.231 41.081 40.800 0.084 0.000 0.922 153 D HN 0.190 nan 8.370 nan 0.000 0.518 154 K N 1.713 122.244 120.400 0.217 0.000 3.206 154 K HA 0.279 4.582 4.320 -0.029 0.000 0.180 154 K C -2.633 173.991 176.600 0.040 0.000 1.088 154 K CA -1.433 54.926 56.287 0.121 0.000 0.872 154 K CB 1.594 34.160 32.500 0.109 0.000 0.976 154 K HN 0.229 nan 8.250 nan 0.000 0.564 155 P HA 0.087 nan 4.420 nan 0.000 0.275 155 P C -0.613 176.502 177.300 -0.309 0.000 1.228 155 P CA -0.248 62.528 63.100 -0.540 0.000 0.786 155 P CB 0.774 32.049 31.700 -0.708 0.000 0.927 156 N N 1.732 120.225 118.700 -0.345 0.000 2.405 156 N HA 0.567 5.290 4.740 -0.029 0.000 0.285 156 N C -1.523 173.883 175.510 -0.174 0.000 1.262 156 N CA -0.973 51.968 53.050 -0.180 0.000 0.773 156 N CB 1.223 39.643 38.487 -0.112 0.000 1.490 156 N HN 0.218 nan 8.380 nan 0.000 0.486 157 L N 1.335 122.504 121.223 -0.090 0.000 2.409 157 L HA 0.621 4.943 4.340 -0.029 0.000 0.272 157 L C -1.545 175.268 176.870 -0.096 0.000 0.980 157 L CA -0.819 53.976 54.840 -0.074 0.000 0.826 157 L CB 1.684 43.758 42.059 0.026 0.000 1.268 157 L HN 0.571 nan 8.230 nan 0.000 0.407 158 V N 4.840 124.683 119.914 -0.119 0.000 2.427 158 V HA 0.647 4.750 4.120 -0.029 0.000 0.286 158 V C 0.379 176.384 176.094 -0.150 0.000 1.034 158 V CA -0.289 61.940 62.300 -0.119 0.000 0.893 158 V CB 1.290 33.044 31.823 -0.115 0.000 0.982 158 V HN 1.011 nan 8.190 nan 0.000 0.452 159 C N 2.409 121.629 119.300 -0.134 0.000 3.314 159 C HA 0.979 5.422 4.460 -0.029 0.000 0.344 159 C C 0.550 175.496 174.990 -0.072 0.000 1.461 159 C CA -0.049 58.880 59.018 -0.149 0.000 1.249 159 C CB 1.176 28.767 27.740 -0.248 0.000 1.632 159 C HN 0.966 nan 8.230 nan 0.000 0.452 160 G N -0.371 108.407 108.800 -0.037 0.000 2.945 160 G HA2 0.737 4.680 3.960 -0.029 0.000 0.156 160 G HA3 0.737 4.680 3.960 -0.029 0.000 0.156 160 G C -2.493 172.451 174.900 0.072 0.000 1.375 160 G CA -0.697 44.424 45.100 0.035 0.000 1.039 160 G HN 0.809 nan 8.290 nan 0.000 0.586 161 P HA 0.164 nan 4.420 nan 0.000 0.241 161 P C 0.416 177.920 177.300 0.341 0.000 1.760 161 P CA -0.107 63.126 63.100 0.221 0.000 1.081 161 P CB -0.138 31.714 31.700 0.253 0.000 1.975 162 V N -0.170 119.907 119.914 0.272 0.000 3.051 162 V HA 0.224 4.326 4.120 -0.029 0.000 0.306 162 V C 0.713 177.068 176.094 0.436 0.000 1.083 162 V CA -0.668 61.814 62.300 0.303 0.000 1.104 162 V CB 0.477 32.429 31.823 0.216 0.000 1.027 162 V HN 0.266 nan 8.190 nan 0.000 0.483 163 Q N 0.675 120.687 119.800 0.353 0.000 2.443 163 Q HA 0.170 4.493 4.340 -0.029 0.000 0.232 163 Q C 0.819 177.020 176.000 0.334 0.000 1.026 163 Q CA -0.258 55.675 55.803 0.217 0.000 0.924 163 Q CB 1.147 29.916 28.738 0.053 0.000 1.256 163 Q HN 0.873 nan 8.270 nan 0.000 0.519 164 I N 2.242 122.940 120.570 0.213 0.000 2.530 164 I HA -0.292 3.860 4.170 -0.029 0.000 0.257 164 I C 2.285 178.519 176.117 0.195 0.000 1.179 164 I CA 1.351 62.776 61.300 0.208 0.000 1.440 164 I CB -0.462 37.570 38.000 0.053 0.000 1.087 164 I HN 0.824 nan 8.210 nan 0.000 0.440 165 C N -1.265 118.078 119.300 0.072 0.000 2.411 165 C HA -0.177 4.266 4.460 -0.029 0.000 0.279 165 C C 2.455 177.397 174.990 -0.080 0.000 1.288 165 C CA 0.233 59.215 59.018 -0.060 0.000 1.764 165 C CB -2.207 25.392 27.740 -0.235 0.000 1.974 165 C HN 0.669 nan 8.230 nan 0.000 0.498 166 W N 0.185 121.572 121.300 0.145 0.000 2.436 166 W HA 0.038 4.681 4.660 -0.028 0.000 0.284 166 W C 2.955 179.545 176.519 0.118 0.000 1.225 166 W CA 1.208 58.626 57.345 0.121 0.000 1.271 166 W CB -0.559 28.914 29.460 0.022 0.000 1.114 166 W HN 0.487 nan 8.180 nan 0.000 0.559 167 H N 0.281 119.503 119.070 0.253 0.000 2.389 167 H HA -0.053 4.486 4.556 -0.029 0.000 0.299 167 H C 1.819 177.145 175.328 -0.004 0.000 1.081 167 H CA 1.369 57.493 56.048 0.125 0.000 1.345 167 H CB -0.021 29.785 29.762 0.073 0.000 1.393 167 H HN 0.242 nan 8.280 nan 0.000 0.520 168 K N 0.319 120.759 120.400 0.065 0.000 2.057 168 K HA -0.123 4.179 4.320 -0.029 0.000 0.206 168 K C 2.061 178.526 176.600 -0.224 0.000 1.050 168 K CA 1.012 57.115 56.287 -0.306 0.000 0.935 168 K CB -0.231 32.192 32.500 -0.128 0.000 0.715 168 K HN 0.071 nan 8.250 nan 0.000 0.439 169 F N 2.254 122.232 119.950 0.048 0.000 2.069 169 F HA -0.257 4.252 4.527 -0.029 0.000 0.298 169 F C 2.244 178.241 175.800 0.328 0.000 1.113 169 F CA 1.511 59.704 58.000 0.322 0.000 1.214 169 F CB -0.642 38.446 39.000 0.147 0.000 0.978 169 F HN -0.003 nan 8.300 nan 0.000 0.474 170 A N 0.440 123.317 122.820 0.095 0.000 1.892 170 A HA -0.283 4.020 4.320 -0.029 0.000 0.218 170 A C 2.255 179.780 177.584 -0.097 0.000 1.188 170 A CA 2.272 54.283 52.037 -0.043 0.000 0.631 170 A CB -0.902 18.130 19.000 0.053 0.000 0.822 170 A HN 0.461 nan 8.150 nan 0.000 0.447 171 R N -1.305 119.112 120.500 -0.139 0.000 2.066 171 R HA -0.105 4.218 4.340 -0.029 0.000 0.232 171 R C 1.797 178.037 176.300 -0.100 0.000 1.131 171 R CA 1.866 57.870 56.100 -0.160 0.000 0.955 171 R CB -0.864 29.275 30.300 -0.267 0.000 0.851 171 R HN 0.549 nan 8.270 nan 0.000 0.432 172 Y N -1.623 118.627 120.300 -0.084 0.000 2.373 172 Y HA -0.050 4.483 4.550 -0.029 0.000 0.293 172 Y C 1.218 176.825 175.900 -0.488 0.000 1.129 172 Y CA 0.129 58.038 58.100 -0.319 0.000 1.226 172 Y CB -0.283 37.886 38.460 -0.484 0.000 1.000 172 Y HN 0.163 nan 8.280 nan 0.000 0.549 173 W N 0.894 122.131 121.300 -0.105 0.000 2.926 173 W HA 0.184 4.826 4.660 -0.029 0.000 0.419 173 W C -0.394 176.034 176.519 -0.152 0.000 0.993 173 W CA -0.272 56.981 57.345 -0.155 0.000 2.025 173 W CB -0.001 29.229 29.460 -0.382 0.000 1.152 173 W HN 0.088 nan 8.180 nan 0.000 0.659 174 D N 1.069 121.474 120.400 0.009 0.000 2.704 174 D HA -0.158 4.465 4.640 -0.029 0.000 0.232 174 D C -0.288 176.006 176.300 -0.010 0.000 1.183 174 D CA 0.848 54.850 54.000 0.003 0.000 0.647 174 D CB -1.466 39.349 40.800 0.024 0.000 1.013 174 D HN -0.118 nan 8.370 nan 0.000 0.415 175 V N 0.541 120.421 119.914 -0.056 0.000 2.495 175 V HA 0.189 4.292 4.120 -0.029 0.000 0.298 175 V C 0.651 176.721 176.094 -0.041 0.000 1.031 175 V CA -0.895 61.367 62.300 -0.063 0.000 0.871 175 V CB 2.197 33.969 31.823 -0.085 0.000 0.988 175 V HN 0.160 nan 8.190 nan 0.000 0.432 176 E N 3.749 123.922 120.200 -0.044 0.000 2.299 176 E HA 0.216 4.549 4.350 -0.029 0.000 0.272 176 E C -0.969 175.614 176.600 -0.028 0.000 1.043 176 E CA -0.587 55.795 56.400 -0.030 0.000 0.895 176 E CB 1.006 30.686 29.700 -0.033 0.000 1.011 176 E HN 0.530 nan 8.360 nan 0.000 0.432 177 L N 5.704 126.917 121.223 -0.017 0.000 2.265 177 L HA 0.264 4.587 4.340 -0.029 0.000 0.288 177 L C -0.368 176.477 176.870 -0.040 0.000 1.058 177 L CA 0.033 54.855 54.840 -0.030 0.000 0.809 177 L CB 0.657 42.684 42.059 -0.054 0.000 1.179 177 L HN 0.526 nan 8.230 nan 0.000 0.429 178 R N 4.634 125.102 120.500 -0.053 0.000 2.471 178 R HA 0.234 4.556 4.340 -0.029 0.000 0.292 178 R C -0.628 175.637 176.300 -0.057 0.000 1.192 178 R CA -0.291 55.780 56.100 -0.049 0.000 1.257 178 R CB 0.589 30.857 30.300 -0.054 0.000 1.130 178 R HN 0.601 nan 8.270 nan 0.000 0.558 179 E N 3.003 123.176 120.200 -0.044 0.000 2.229 179 E HA 0.115 4.448 4.350 -0.029 0.000 0.283 179 E C -0.547 176.040 176.600 -0.022 0.000 1.030 179 E CA -0.828 55.550 56.400 -0.036 0.000 0.836 179 E CB 0.735 30.428 29.700 -0.011 0.000 1.068 179 E HN 0.246 nan 8.360 nan 0.000 0.401 180 I N 8.354 128.908 120.570 -0.026 0.000 2.379 180 I HA 0.126 4.279 4.170 -0.029 0.000 0.290 180 I C -1.878 174.227 176.117 -0.020 0.000 1.063 180 I CA -2.329 58.954 61.300 -0.028 0.000 1.351 180 I CB 0.577 38.557 38.000 -0.034 0.000 1.410 180 I HN 0.422 nan 8.210 nan 0.000 0.505 181 P HA 0.120 nan 4.420 nan 0.000 0.271 181 P C -0.485 176.789 177.300 -0.044 0.000 1.218 181 P CA -0.377 62.708 63.100 -0.026 0.000 0.780 181 P CB 0.652 32.338 31.700 -0.024 0.000 0.901 182 M N 2.644 122.221 119.600 -0.038 0.000 2.240 182 M HA 0.276 4.738 4.480 -0.029 0.000 0.333 182 M C 1.010 177.277 176.300 -0.055 0.000 1.110 182 M CA 0.508 55.780 55.300 -0.046 0.000 1.173 182 M CB 0.274 32.865 32.600 -0.015 0.000 1.458 182 M HN 0.379 nan 8.290 nan 0.000 0.458 183 R N 0.584 121.042 120.500 -0.070 0.000 2.643 183 R HA 0.579 4.901 4.340 -0.029 0.000 0.269 183 R C -3.253 173.019 176.300 -0.048 0.000 1.037 183 R CA -2.085 53.981 56.100 -0.057 0.000 0.894 183 R CB 0.449 30.710 30.300 -0.066 0.000 1.238 183 R HN 0.234 nan 8.270 nan 0.000 0.459 184 P HA -0.090 nan 4.420 nan 0.000 0.259 184 P C 0.728 178.022 177.300 -0.010 0.000 1.155 184 P CA 2.418 65.511 63.100 -0.011 0.000 0.759 184 P CB 0.366 32.061 31.700 -0.008 0.000 0.753 185 G N 2.492 111.301 108.800 0.015 0.000 2.179 185 G HA2 -0.305 3.638 3.960 -0.029 0.000 0.260 185 G HA3 -0.305 3.638 3.960 -0.029 0.000 0.260 185 G C 0.259 175.170 174.900 0.020 0.000 0.977 185 G CA 0.314 45.435 45.100 0.034 0.000 0.641 185 G HN 0.642 nan 8.290 nan 0.000 0.533 186 Q N -0.144 119.615 119.800 -0.068 0.000 3.825 186 Q HA 0.482 4.804 4.340 -0.029 0.000 0.218 186 Q C 0.315 176.115 176.000 -0.333 0.000 0.882 186 Q CA -0.504 55.110 55.803 -0.315 0.000 0.766 186 Q CB 0.048 28.561 28.738 -0.376 0.000 1.497 186 Q HN 0.357 nan 8.270 nan 0.000 0.428 187 L N 3.937 125.139 121.223 -0.035 0.000 2.955 187 L HA 0.342 4.665 4.340 -0.029 0.000 0.238 187 L C -0.484 176.537 176.870 0.252 0.000 1.359 187 L CA 0.023 54.924 54.840 0.101 0.000 1.214 187 L CB -1.100 41.073 42.059 0.190 0.000 1.600 187 L HN 0.372 nan 8.230 nan 0.000 0.442 188 F N -2.793 117.191 119.950 0.057 0.000 3.122 188 F HA 0.444 4.954 4.527 -0.029 0.000 0.325 188 F C -0.741 175.084 175.800 0.040 0.000 1.162 188 F CA -1.580 56.454 58.000 0.057 0.000 0.876 188 F CB 1.382 40.421 39.000 0.066 0.000 1.429 188 F HN -0.194 nan 8.300 nan 0.000 0.484 189 M N 3.539 123.309 119.600 0.283 0.000 2.077 189 M HA 0.280 4.742 4.480 -0.029 0.000 0.348 189 M C -1.165 175.290 176.300 0.259 0.000 1.252 189 M CA -0.402 54.982 55.300 0.141 0.000 1.096 189 M CB 0.273 32.932 32.600 0.097 0.000 1.568 189 M HN 0.688 nan 8.290 nan 0.000 0.456 190 D N 5.403 125.858 120.400 0.093 0.000 2.340 190 D HA 0.340 4.963 4.640 -0.029 0.000 0.251 190 D C -2.514 173.840 176.300 0.090 0.000 1.080 190 D CA -1.654 52.442 54.000 0.159 0.000 0.971 190 D CB 0.529 41.350 40.800 0.034 0.000 1.137 190 D HN 0.283 nan 8.370 nan 0.000 0.475 191 P HA -0.202 nan 4.420 nan 0.000 0.214 191 P C 1.522 178.826 177.300 0.006 0.000 1.163 191 P CA 1.801 64.929 63.100 0.048 0.000 0.889 191 P CB 0.145 31.883 31.700 0.063 0.000 0.790 192 K N -0.131 120.276 120.400 0.012 0.000 2.020 192 K HA -0.201 4.102 4.320 -0.029 0.000 0.212 192 K C 2.185 178.768 176.600 -0.029 0.000 1.050 192 K CA 1.701 57.984 56.287 -0.005 0.000 0.929 192 K CB -0.215 32.287 32.500 0.002 0.000 0.714 192 K HN -0.064 nan 8.250 nan 0.000 0.443 193 R N 0.049 120.529 120.500 -0.032 0.000 2.148 193 R HA -0.062 4.260 4.340 -0.029 0.000 0.223 193 R C 2.407 178.670 176.300 -0.061 0.000 1.088 193 R CA 1.285 57.357 56.100 -0.045 0.000 0.985 193 R CB -0.210 30.060 30.300 -0.050 0.000 0.880 193 R HN 0.424 nan 8.270 nan 0.000 0.451 194 M N 0.752 120.316 119.600 -0.060 0.000 2.059 194 M HA -0.179 4.284 4.480 -0.029 0.000 0.259 194 M C 1.789 177.995 176.300 -0.157 0.000 1.072 194 M CA 1.753 57.000 55.300 -0.088 0.000 1.117 194 M CB 0.001 32.561 32.600 -0.066 0.000 1.320 194 M HN 0.015 nan 8.290 nan 0.000 0.408 195 I N 1.101 121.562 120.570 -0.182 0.000 2.248 195 I HA -0.292 3.861 4.170 -0.029 0.000 0.248 195 I C 2.126 178.091 176.117 -0.253 0.000 1.107 195 I CA 1.745 62.855 61.300 -0.317 0.000 1.373 195 I CB -1.596 36.276 38.000 -0.213 0.000 1.055 195 I HN 0.471 nan 8.210 nan 0.000 0.418 196 E N 0.393 120.519 120.200 -0.124 0.000 2.265 196 E HA -0.155 4.177 4.350 -0.029 0.000 0.196 196 E C 2.088 178.646 176.600 -0.070 0.000 0.996 196 E CA 1.193 57.552 56.400 -0.068 0.000 0.832 196 E CB -0.032 29.644 29.700 -0.039 0.000 0.756 196 E HN 0.516 nan 8.360 nan 0.000 0.491 197 A N -0.001 122.758 122.820 -0.102 0.000 2.147 197 A HA 0.058 4.361 4.320 -0.029 0.000 0.211 197 A C 0.954 178.478 177.584 -0.100 0.000 1.160 197 A CA -0.176 51.811 52.037 -0.083 0.000 0.781 197 A CB 0.194 19.147 19.000 -0.079 0.000 0.842 197 A HN 0.191 nan 8.150 nan 0.000 0.475 198 C N 1.746 120.932 119.300 -0.190 0.000 2.605 198 C HA 0.562 5.005 4.460 -0.029 0.000 0.404 198 C C 0.195 175.177 174.990 -0.013 0.000 1.284 198 C CA -0.067 58.827 59.018 -0.206 0.000 2.199 198 C CB 0.066 27.475 27.740 -0.551 0.000 2.647 198 C HN 0.780 nan 8.230 nan 0.000 0.604 199 D N -0.254 120.221 120.400 0.124 0.000 2.838 199 D HA 0.145 4.768 4.640 -0.029 0.000 0.334 199 D C 0.327 176.783 176.300 0.261 0.000 1.315 199 D CA -0.646 53.502 54.000 0.246 0.000 0.917 199 D CB 0.077 40.970 40.800 0.154 0.000 1.435 199 D HN 0.594 nan 8.370 nan 0.000 0.517 200 E N -0.702 119.640 120.200 0.236 0.000 2.418 200 E HA -0.091 4.241 4.350 -0.029 0.000 0.197 200 E C 0.312 177.165 176.600 0.422 0.000 1.026 200 E CA 0.563 57.125 56.400 0.270 0.000 0.862 200 E CB -0.380 29.430 29.700 0.184 0.000 0.799 200 E HN 0.246 nan 8.360 nan 0.000 0.518 201 N N 0.825 119.715 118.700 0.316 0.000 2.336 201 N HA 0.011 4.734 4.740 -0.029 0.000 0.189 201 N C -0.384 175.030 175.510 -0.161 0.000 1.113 201 N CA 0.360 53.597 53.050 0.311 0.000 0.858 201 N CB 0.659 39.256 38.487 0.183 0.000 0.970 201 N HN 0.054 nan 8.380 nan 0.000 0.471 202 T N 2.133 116.658 114.554 -0.048 0.000 2.752 202 T HA 0.130 4.463 4.350 -0.029 0.000 0.295 202 T C 1.917 176.443 174.700 -0.288 0.000 0.923 202 T CA -0.278 61.719 62.100 -0.172 0.000 1.112 202 T CB 0.547 69.394 68.868 -0.034 0.000 0.884 202 T HN 0.231 nan 8.240 nan 0.000 0.525 203 I N 0.860 121.137 120.570 -0.487 0.000 2.928 203 I HA 0.385 4.538 4.170 -0.029 0.000 0.266 203 I C 0.925 177.039 176.117 -0.005 0.000 1.234 203 I CA 0.190 61.294 61.300 -0.327 0.000 1.483 203 I CB -0.079 37.757 38.000 -0.273 0.000 1.097 203 I HN 0.670 nan 8.210 nan 0.000 0.455 204 G N 0.114 108.893 108.800 -0.036 0.000 2.313 204 G HA2 0.410 4.353 3.960 -0.029 0.000 0.296 204 G HA3 0.410 4.353 3.960 -0.029 0.000 0.296 204 G C -1.765 173.099 174.900 -0.061 0.000 1.356 204 G CA -0.412 44.689 45.100 0.002 0.000 0.833 204 G HN -0.060 nan 8.290 nan 0.000 0.552 205 V N -0.302 119.572 119.914 -0.066 0.000 2.555 205 V HA 0.674 4.776 4.120 -0.029 0.000 0.302 205 V C -0.268 175.734 176.094 -0.153 0.000 1.038 205 V CA -0.694 61.538 62.300 -0.113 0.000 0.887 205 V CB 1.836 33.607 31.823 -0.086 0.000 0.991 205 V HN 0.760 nan 8.190 nan 0.000 0.434 206 V N 6.618 126.382 119.914 -0.250 0.000 2.305 206 V HA 0.361 4.464 4.120 -0.029 0.000 0.275 206 V C -2.536 173.415 176.094 -0.238 0.000 1.020 206 V CA -1.686 60.413 62.300 -0.335 0.000 0.811 206 V CB 1.510 32.852 31.823 -0.800 0.000 1.031 206 V HN 0.739 nan 8.190 nan 0.000 0.439 207 P HA 0.319 nan 4.420 nan 0.000 0.280 207 P C -0.230 177.043 177.300 -0.045 0.000 1.244 207 P CA -0.101 62.961 63.100 -0.064 0.000 0.784 207 P CB 0.716 32.394 31.700 -0.037 0.000 0.913 208 T N 3.829 118.385 114.554 0.002 0.000 2.781 208 T HA 0.238 4.570 4.350 -0.029 0.000 0.305 208 T C -0.243 174.498 174.700 0.069 0.000 1.001 208 T CA -0.034 62.091 62.100 0.041 0.000 0.950 208 T CB -0.582 68.323 68.868 0.061 0.000 0.955 208 T HN 0.160 nan 8.240 nan 0.000 0.471 209 F N 3.780 123.638 119.950 -0.152 0.000 2.661 209 F HA 0.485 4.995 4.527 -0.029 0.000 0.356 209 F C 1.065 176.854 175.800 -0.018 0.000 1.244 209 F CA -0.746 57.103 58.000 -0.252 0.000 1.290 209 F CB -0.616 38.042 39.000 -0.570 0.000 1.677 209 F HN 0.784 nan 8.300 nan 0.000 0.649 210 G N 3.027 111.808 108.800 -0.032 0.000 2.459 210 G HA2 -0.007 3.936 3.960 -0.029 0.000 0.273 210 G HA3 -0.007 3.936 3.960 -0.029 0.000 0.273 210 G C -1.086 173.808 174.900 -0.010 0.000 1.070 210 G CA -0.753 44.310 45.100 -0.062 0.000 1.287 210 G HN 0.348 nan 8.290 nan 0.000 0.642 211 V N 2.101 122.011 119.914 -0.008 0.000 2.540 211 V HA 0.233 4.336 4.120 -0.029 0.000 0.297 211 V C 2.248 178.363 176.094 0.036 0.000 1.024 211 V CA 1.056 63.385 62.300 0.048 0.000 1.105 211 V CB 0.705 32.605 31.823 0.128 0.000 0.938 211 V HN 1.060 nan 8.190 nan 0.000 0.482 212 T N 2.065 116.530 114.554 -0.148 0.000 2.708 212 T HA -0.240 4.092 4.350 -0.029 0.000 0.266 212 T C 1.452 176.121 174.700 -0.052 0.000 1.037 212 T CA 1.811 63.775 62.100 -0.228 0.000 1.146 212 T CB -0.543 67.882 68.868 -0.739 0.000 0.865 212 T HN 0.589 nan 8.240 nan 0.000 0.435 213 Y N 2.678 123.100 120.300 0.203 0.000 2.293 213 Y HA 0.028 4.561 4.550 -0.028 0.000 0.291 213 Y C 3.106 179.210 175.900 0.340 0.000 1.137 213 Y CA 1.207 59.486 58.100 0.299 0.000 1.202 213 Y CB -0.906 37.711 38.460 0.261 0.000 0.990 213 Y HN 0.565 nan 8.280 nan 0.000 0.537 214 T N -5.971 108.784 114.554 0.335 0.000 2.978 214 T HA 0.462 4.794 4.350 -0.029 0.000 0.248 214 T C 1.840 176.615 174.700 0.125 0.000 1.018 214 T CA 0.493 62.723 62.100 0.216 0.000 1.026 214 T CB 0.248 69.231 68.868 0.191 0.000 1.032 214 T HN 0.399 nan 8.240 nan 0.000 0.485 215 G N 1.805 110.665 108.800 0.101 0.000 2.175 215 G HA2 -0.212 3.730 3.960 -0.029 0.000 0.244 215 G HA3 -0.212 3.730 3.960 -0.029 0.000 0.244 215 G C -0.111 174.694 174.900 -0.158 0.000 0.982 215 G CA -0.088 45.015 45.100 0.005 0.000 0.641 215 G HN 0.629 nan 8.290 nan 0.000 0.527 216 N N -0.041 118.584 118.700 -0.126 0.000 2.508 216 N HA 0.554 5.277 4.740 -0.029 0.000 0.285 216 N C -0.334 174.983 175.510 -0.321 0.000 1.144 216 N CA -0.327 52.572 53.050 -0.253 0.000 0.978 216 N CB 0.562 38.979 38.487 -0.117 0.000 1.180 216 N HN 0.094 nan 8.380 nan 0.000 0.484 217 Y N 0.517 120.525 120.300 -0.486 0.000 2.336 217 Y HA 0.134 4.667 4.550 -0.029 0.000 0.331 217 Y C 1.034 176.507 175.900 -0.712 0.000 1.211 217 Y CA -0.082 57.575 58.100 -0.738 0.000 1.346 217 Y CB 0.542 38.294 38.460 -1.179 0.000 1.271 217 Y HN 0.271 nan 8.280 nan 0.000 0.538 218 E N 2.595 122.635 120.200 -0.267 0.000 2.134 218 E HA 0.235 4.567 4.350 -0.029 0.000 0.278 218 E C -1.387 175.103 176.600 -0.183 0.000 0.959 218 E CA -0.575 55.703 56.400 -0.203 0.000 0.783 218 E CB 0.701 30.397 29.700 -0.006 0.000 1.095 218 E HN 0.342 nan 8.360 nan 0.000 0.399 219 F N 4.262 124.234 119.950 0.036 0.000 2.444 219 F HA 0.172 4.682 4.527 -0.029 0.000 0.360 219 F C -1.412 174.412 175.800 0.040 0.000 1.106 219 F CA -2.026 56.014 58.000 0.068 0.000 1.170 219 F CB 0.697 39.715 39.000 0.031 0.000 1.113 219 F HN 0.421 nan 8.300 nan 0.000 0.521 220 P HA -0.194 nan 4.420 nan 0.000 0.217 220 P C 1.665 179.027 177.300 0.104 0.000 1.150 220 P CA 1.072 64.218 63.100 0.076 0.000 0.832 220 P CB 0.159 31.844 31.700 -0.026 0.000 0.787 221 Q N -0.171 119.684 119.800 0.090 0.000 2.014 221 Q HA -0.172 4.150 4.340 -0.029 0.000 0.207 221 Q C -0.633 175.429 176.000 0.102 0.000 0.993 221 Q CA 2.856 58.690 55.803 0.053 0.000 0.850 221 Q CB -1.644 27.093 28.738 -0.001 0.000 0.916 221 Q HN 0.205 nan 8.270 nan 0.000 0.417 222 P HA -0.162 nan 4.420 nan 0.000 0.218 222 P C 0.820 178.185 177.300 0.108 0.000 1.148 222 P CA 1.213 64.372 63.100 0.098 0.000 0.822 222 P CB -0.033 31.730 31.700 0.105 0.000 0.784 223 L N -1.953 119.340 121.223 0.118 0.000 2.109 223 L HA -0.164 4.159 4.340 -0.029 0.000 0.207 223 L C 2.723 179.644 176.870 0.085 0.000 1.086 223 L CA 1.223 56.115 54.840 0.086 0.000 0.760 223 L CB -1.170 40.933 42.059 0.073 0.000 0.910 223 L HN 0.142 nan 8.230 nan 0.000 0.437 224 H N 0.743 119.824 119.070 0.017 0.000 2.353 224 H HA -0.184 4.355 4.556 -0.029 0.000 0.300 224 H C 1.586 176.929 175.328 0.025 0.000 1.090 224 H CA 1.868 57.922 56.048 0.012 0.000 1.327 224 H CB 0.165 29.923 29.762 -0.007 0.000 1.383 224 H HN 0.325 nan 8.280 nan 0.000 0.508 225 D N 0.431 120.952 120.400 0.202 0.000 2.144 225 D HA -0.101 4.522 4.640 -0.029 0.000 0.199 225 D C 2.209 178.557 176.300 0.080 0.000 0.984 225 D CA 1.227 55.310 54.000 0.140 0.000 0.834 225 D CB -0.405 40.455 40.800 0.100 0.000 0.955 225 D HN 0.472 nan 8.370 nan 0.000 0.465 226 A N 0.479 123.337 122.820 0.063 0.000 1.969 226 A HA -0.067 4.236 4.320 -0.029 0.000 0.218 226 A C 2.354 179.971 177.584 0.055 0.000 1.169 226 A CA 0.683 52.750 52.037 0.050 0.000 0.635 226 A CB -0.559 18.456 19.000 0.025 0.000 0.810 226 A HN 0.198 nan 8.150 nan 0.000 0.445 227 L N -0.797 120.431 121.223 0.008 0.000 2.156 227 L HA -0.111 4.211 4.340 -0.029 0.000 0.208 227 L C 1.872 178.776 176.870 0.057 0.000 1.095 227 L CA 0.951 55.807 54.840 0.027 0.000 0.770 227 L CB -0.521 41.492 42.059 -0.077 0.000 0.914 227 L HN 0.258 nan 8.230 nan 0.000 0.439 228 D N 0.336 120.732 120.400 -0.007 0.000 2.097 228 D HA -0.196 4.427 4.640 -0.029 0.000 0.197 228 D C 2.096 178.433 176.300 0.061 0.000 0.984 228 D CA 1.131 55.141 54.000 0.016 0.000 0.826 228 D CB 0.024 40.846 40.800 0.038 0.000 0.973 228 D HN 0.154 nan 8.370 nan 0.000 0.460 229 K N -0.357 120.094 120.400 0.084 0.000 2.057 229 K HA -0.170 4.133 4.320 -0.029 0.000 0.207 229 K C 2.143 178.820 176.600 0.129 0.000 1.049 229 K CA 0.781 57.123 56.287 0.092 0.000 0.931 229 K CB -0.303 32.254 32.500 0.096 0.000 0.714 229 K HN 0.015 nan 8.250 nan 0.000 0.440 230 F N 2.207 122.156 119.950 -0.001 0.000 2.126 230 F HA -0.229 4.281 4.527 -0.029 0.000 0.299 230 F C 2.528 178.331 175.800 0.004 0.000 1.096 230 F CA 2.075 60.077 58.000 0.002 0.000 1.255 230 F CB -0.422 38.578 39.000 -0.000 0.000 0.997 230 F HN 0.206 nan 8.300 nan 0.000 0.479 231 Q N -0.105 119.705 119.800 0.017 0.000 2.119 231 Q HA -0.104 4.218 4.340 -0.029 0.000 0.201 231 Q C 2.163 178.107 176.000 -0.092 0.000 0.972 231 Q CA 1.311 57.062 55.803 -0.086 0.000 0.847 231 Q CB -0.329 28.408 28.738 -0.001 0.000 0.903 231 Q HN 0.421 nan 8.270 nan 0.000 0.433 232 A N 0.459 123.256 122.820 -0.039 0.000 2.067 232 A HA -0.151 4.151 4.320 -0.029 0.000 0.219 232 A C 1.278 178.830 177.584 -0.053 0.000 1.158 232 A CA 1.591 53.610 52.037 -0.031 0.000 0.661 232 A CB -0.142 18.857 19.000 -0.000 0.000 0.801 232 A HN 0.448 nan 8.150 nan 0.000 0.452 233 D N -1.564 118.786 120.400 -0.084 0.000 2.324 233 D HA -0.009 4.613 4.640 -0.029 0.000 0.212 233 D C 2.010 178.212 176.300 -0.163 0.000 0.984 233 D CA 1.864 55.809 54.000 -0.092 0.000 0.885 233 D CB -0.060 40.713 40.800 -0.046 0.000 0.996 233 D HN 0.585 nan 8.370 nan 0.000 0.505 234 T N -4.113 110.256 114.554 -0.309 0.000 2.955 234 T HA 0.382 4.715 4.350 -0.029 0.000 0.251 234 T C 1.694 176.242 174.700 -0.254 0.000 1.002 234 T CA 0.830 62.721 62.100 -0.348 0.000 0.970 234 T CB 1.105 69.559 68.868 -0.691 0.000 1.091 234 T HN 0.147 nan 8.240 nan 0.000 0.495 235 G N 1.801 110.468 108.800 -0.222 0.000 2.195 235 G HA2 -0.189 3.754 3.960 -0.029 0.000 0.246 235 G HA3 -0.189 3.754 3.960 -0.029 0.000 0.246 235 G C 0.048 174.880 174.900 -0.113 0.000 0.984 235 G CA 0.008 45.031 45.100 -0.129 0.000 0.633 235 G HN 0.668 nan 8.290 nan 0.000 0.525 236 I N 1.846 122.299 120.570 -0.196 0.000 2.452 236 I HA 0.278 4.431 4.170 -0.029 0.000 0.287 236 I C -0.182 175.956 176.117 0.035 0.000 1.079 236 I CA -0.226 61.035 61.300 -0.066 0.000 1.387 236 I CB 0.985 38.952 38.000 -0.055 0.000 1.404 236 I HN 0.048 nan 8.210 nan 0.000 0.522 237 D N 8.554 129.004 120.400 0.084 0.000 2.454 237 D HA 0.425 5.048 4.640 -0.029 0.000 0.225 237 D C -0.540 175.846 176.300 0.143 0.000 1.081 237 D CA -0.252 53.807 54.000 0.098 0.000 0.864 237 D CB 0.576 41.416 40.800 0.066 0.000 1.040 237 D HN 0.281 nan 8.370 nan 0.000 0.517 238 I N 2.960 123.621 120.570 0.152 0.000 2.377 238 I HA 0.282 4.435 4.170 -0.029 0.000 0.293 238 I C 0.440 176.605 176.117 0.080 0.000 0.987 238 I CA -0.859 60.523 61.300 0.136 0.000 1.185 238 I CB 1.586 39.665 38.000 0.131 0.000 1.341 238 I HN 0.190 nan 8.210 nan 0.000 0.455 239 D N 5.946 126.404 120.400 0.097 0.000 2.437 239 D HA 0.618 5.241 4.640 -0.029 0.000 0.259 239 D C -0.409 175.929 176.300 0.062 0.000 1.118 239 D CA -0.299 53.752 54.000 0.086 0.000 1.017 239 D CB 1.693 42.575 40.800 0.138 0.000 1.120 239 D HN 0.298 nan 8.370 nan 0.000 0.541 240 M N -0.083 119.555 119.600 0.063 0.000 2.591 240 M HA 0.320 4.783 4.480 -0.029 0.000 0.306 240 M C -0.872 175.461 176.300 0.055 0.000 1.190 240 M CA -0.788 54.529 55.300 0.029 0.000 0.889 240 M CB 2.577 35.173 32.600 -0.007 0.000 1.728 240 M HN 0.303 nan 8.290 nan 0.000 0.458 241 H N 1.791 120.817 119.070 -0.073 0.000 2.658 241 H HA 0.523 5.062 4.556 -0.029 0.000 0.337 241 H C -1.648 173.604 175.328 -0.127 0.000 1.009 241 H CA -0.629 55.373 56.048 -0.076 0.000 1.231 241 H CB 1.052 30.791 29.762 -0.037 0.000 1.508 241 H HN 0.531 nan 8.280 nan 0.000 0.517 242 I N 4.282 124.462 120.570 -0.649 0.000 2.325 242 I HA 0.087 4.240 4.170 -0.029 0.000 0.291 242 I C 0.236 176.112 176.117 -0.401 0.000 1.019 242 I CA -0.405 60.639 61.300 -0.427 0.000 1.302 242 I CB 0.869 38.640 38.000 -0.382 0.000 1.401 242 I HN 0.734 nan 8.210 nan 0.000 0.485 243 D N 6.676 127.031 120.400 -0.076 0.000 2.453 243 D HA 0.322 4.944 4.640 -0.029 0.000 0.223 243 D C 0.339 176.666 176.300 0.044 0.000 1.183 243 D CA -0.200 53.878 54.000 0.131 0.000 0.933 243 D CB 0.793 41.803 40.800 0.349 0.000 1.038 243 D HN 0.602 nan 8.370 nan 0.000 0.513 244 A N 3.314 126.105 122.820 -0.049 0.000 3.003 244 A HA 0.522 4.824 4.320 -0.029 0.000 0.301 244 A C 1.749 179.365 177.584 0.054 0.000 1.280 244 A CA 0.237 52.235 52.037 -0.065 0.000 0.973 244 A CB -0.117 18.684 19.000 -0.332 0.000 1.110 244 A HN 0.541 nan 8.150 nan 0.000 0.590 245 A N 0.068 122.963 122.820 0.125 0.000 1.915 245 A HA -0.187 4.115 4.320 -0.029 0.000 0.220 245 A C 2.376 180.152 177.584 0.319 0.000 1.198 245 A CA 2.761 54.918 52.037 0.200 0.000 0.647 245 A CB -0.481 18.592 19.000 0.121 0.000 0.825 245 A HN 0.519 nan 8.150 nan 0.000 0.456 246 S N -1.703 114.175 115.700 0.298 0.000 2.438 246 S HA 0.202 4.655 4.470 -0.029 0.000 0.220 246 S C 2.130 176.932 174.600 0.336 0.000 1.045 246 S CA 0.501 59.000 58.200 0.499 0.000 0.940 246 S CB -0.687 62.823 63.200 0.516 0.000 0.863 246 S HN 0.753 nan 8.310 nan 0.000 0.539 247 G N 1.361 110.211 108.800 0.083 0.000 2.485 247 G HA2 -0.115 3.828 3.960 -0.029 0.000 0.221 247 G HA3 -0.115 3.828 3.960 -0.029 0.000 0.221 247 G C 1.363 176.176 174.900 -0.146 0.000 1.115 247 G CA 1.049 46.067 45.100 -0.138 0.000 0.751 247 G HN 0.554 nan 8.290 nan 0.000 0.567 248 G N -0.079 108.648 108.800 -0.121 0.000 2.479 248 G HA2 -0.084 3.859 3.960 -0.029 0.000 0.220 248 G HA3 -0.084 3.859 3.960 -0.029 0.000 0.220 248 G C 0.989 175.908 174.900 0.032 0.000 1.115 248 G CA 0.383 45.389 45.100 -0.157 0.000 0.757 248 G HN 0.390 nan 8.290 nan 0.000 0.560 249 F N -0.525 119.700 119.950 0.458 0.000 2.668 249 F HA 0.499 5.010 4.527 -0.026 0.000 0.301 249 F C 1.462 177.639 175.800 0.629 0.000 1.106 249 F CA -0.345 58.003 58.000 0.580 0.000 1.289 249 F CB 0.488 39.896 39.000 0.680 0.000 1.006 249 F HN -0.010 nan 8.300 nan 0.000 0.535 250 L N -1.363 120.145 121.223 0.476 0.000 2.777 250 L HA 0.303 4.626 4.340 -0.029 0.000 0.172 250 L C 2.484 179.549 176.870 0.325 0.000 1.179 250 L CA 0.783 55.880 54.840 0.428 0.000 0.859 250 L CB -0.968 41.208 42.059 0.194 0.000 1.269 250 L HN -0.030 nan 8.230 nan 0.000 0.511 251 A N 1.003 123.926 122.820 0.172 0.000 1.927 251 A HA -0.161 4.142 4.320 -0.029 0.000 0.220 251 A C -0.396 177.285 177.584 0.162 0.000 1.185 251 A CA 2.191 54.318 52.037 0.149 0.000 0.639 251 A CB -1.927 17.089 19.000 0.027 0.000 0.820 251 A HN 0.274 nan 8.150 nan 0.000 0.451 252 P HA -0.103 nan 4.420 nan 0.000 0.219 252 P C 0.752 177.935 177.300 -0.196 0.000 1.146 252 P CA 1.051 64.072 63.100 -0.131 0.000 0.808 252 P CB -0.100 31.344 31.700 -0.427 0.000 0.779 253 F N -1.614 118.464 119.950 0.214 0.000 2.374 253 F HA 0.027 4.538 4.527 -0.027 0.000 0.291 253 F C 2.018 177.912 175.800 0.156 0.000 1.084 253 F CA 0.603 58.715 58.000 0.187 0.000 1.413 253 F CB -1.156 37.993 39.000 0.248 0.000 1.099 253 F HN -0.222 nan 8.300 nan 0.000 0.534 254 V N -3.312 116.789 119.914 0.311 0.000 3.645 254 V HA 0.658 4.761 4.120 -0.029 0.000 0.275 254 V C 0.649 176.791 176.094 0.080 0.000 1.356 254 V CA 0.480 62.878 62.300 0.163 0.000 1.051 254 V CB -0.033 31.842 31.823 0.088 0.000 0.828 254 V HN 0.097 nan 8.190 nan 0.000 0.441 255 A N 1.351 124.241 122.820 0.118 0.000 3.453 255 A HA 0.618 4.920 4.320 -0.029 0.000 0.262 255 A C -1.345 176.327 177.584 0.146 0.000 1.026 255 A CA -0.346 51.757 52.037 0.110 0.000 0.938 255 A CB 0.216 19.292 19.000 0.127 0.000 1.246 255 A HN 0.291 nan 8.150 nan 0.000 0.546 256 P HA -0.156 nan 4.420 nan 0.000 0.221 256 P C 0.221 177.584 177.300 0.104 0.000 1.145 256 P CA 1.142 64.320 63.100 0.130 0.000 0.795 256 P CB 0.283 32.046 31.700 0.105 0.000 0.775 257 D N -0.073 120.375 120.400 0.080 0.000 2.347 257 D HA 0.053 4.676 4.640 -0.029 0.000 0.213 257 D C 1.104 177.437 176.300 0.054 0.000 0.985 257 D CA 0.216 54.240 54.000 0.040 0.000 0.879 257 D CB -0.083 40.729 40.800 0.021 0.000 0.919 257 D HN 0.301 nan 8.370 nan 0.000 0.526 258 I N 1.785 122.436 120.570 0.136 0.000 2.587 258 I HA -0.072 4.080 4.170 -0.029 0.000 0.284 258 I C 0.206 176.423 176.117 0.167 0.000 1.134 258 I CA -0.079 61.340 61.300 0.199 0.000 1.410 258 I CB 0.982 39.189 38.000 0.346 0.000 1.392 258 I HN -0.335 nan 8.210 nan 0.000 0.545 259 V N 8.288 128.230 119.914 0.046 0.000 2.322 259 V HA 0.074 4.176 4.120 -0.029 0.000 0.258 259 V C 0.537 176.566 176.094 -0.109 0.000 1.074 259 V CA -0.039 62.196 62.300 -0.110 0.000 0.909 259 V CB -0.125 31.612 31.823 -0.143 0.000 1.090 259 V HN 0.942 nan 8.190 nan 0.000 0.486 260 W N 3.429 124.490 121.300 -0.399 0.000 2.520 260 W HA 0.238 4.880 4.660 -0.029 0.000 0.272 260 W C 0.063 176.190 176.519 -0.653 0.000 0.984 260 W CA 0.237 57.214 57.345 -0.614 0.000 1.314 260 W CB -0.131 28.599 29.460 -1.217 0.000 0.945 260 W HN 0.618 nan 8.180 nan 0.000 0.596 261 D N 1.007 120.489 120.400 -1.531 0.000 2.406 261 D HA 0.139 4.761 4.640 -0.029 0.000 0.288 261 D C 0.860 176.667 176.300 -0.822 0.000 1.186 261 D CA -0.343 52.728 54.000 -1.548 0.000 1.098 261 D CB -0.584 39.153 40.800 -1.773 0.000 1.160 261 D HN -0.223 nan 8.370 nan 0.000 0.561 262 F N -0.522 119.161 119.950 -0.445 0.000 2.722 262 F HA 0.132 4.641 4.527 -0.029 0.000 0.298 262 F C 2.283 177.957 175.800 -0.209 0.000 1.175 262 F CA 0.344 58.207 58.000 -0.228 0.000 1.462 262 F CB -0.493 38.442 39.000 -0.108 0.000 1.111 262 F HN 0.042 nan 8.300 nan 0.000 0.592 263 R N -0.150 120.242 120.500 -0.181 0.000 2.189 263 R HA -0.005 4.317 4.340 -0.029 0.000 0.223 263 R C 0.306 176.479 176.300 -0.212 0.000 1.092 263 R CA 0.501 56.470 56.100 -0.218 0.000 0.989 263 R CB -0.162 29.924 30.300 -0.357 0.000 0.876 263 R HN 0.223 nan 8.270 nan 0.000 0.457 264 L N 1.292 122.369 121.223 -0.244 0.000 2.264 264 L HA 0.211 4.534 4.340 -0.029 0.000 0.289 264 L C -1.690 175.158 176.870 -0.037 0.000 1.044 264 L CA -2.080 52.579 54.840 -0.301 0.000 0.807 264 L CB 1.452 43.284 42.059 -0.378 0.000 1.192 264 L HN -0.205 nan 8.230 nan 0.000 0.425 265 P HA -0.191 nan 4.420 nan 0.000 0.216 265 P C 1.143 178.584 177.300 0.235 0.000 1.154 265 P CA 1.561 64.773 63.100 0.186 0.000 0.865 265 P CB 0.144 31.965 31.700 0.202 0.000 0.789 266 R N -1.138 119.574 120.500 0.353 0.000 2.276 266 R HA 0.053 4.375 4.340 -0.029 0.000 0.203 266 R C 0.098 176.486 176.300 0.145 0.000 1.017 266 R CA 0.137 56.332 56.100 0.158 0.000 1.010 266 R CB -0.360 29.910 30.300 -0.050 0.000 0.900 266 R HN 0.094 nan 8.270 nan 0.000 0.469 267 V N 2.642 122.642 119.914 0.144 0.000 2.397 267 V HA 0.013 4.116 4.120 -0.029 0.000 0.262 267 V C 0.818 177.056 176.094 0.240 0.000 1.047 267 V CA 0.414 62.752 62.300 0.062 0.000 1.003 267 V CB 1.134 32.858 31.823 -0.165 0.000 1.037 267 V HN 0.114 nan 8.190 nan 0.000 0.480 268 K N 2.566 123.119 120.400 0.254 0.000 2.352 268 K HA 0.200 4.502 4.320 -0.029 0.000 0.194 268 K C 0.594 177.488 176.600 0.489 0.000 1.038 268 K CA 0.370 56.882 56.287 0.375 0.000 1.023 268 K CB 0.620 33.317 32.500 0.329 0.000 0.840 268 K HN 0.778 nan 8.250 nan 0.000 0.519 269 S N -0.305 115.581 115.700 0.311 0.000 2.547 269 S HA 0.664 5.117 4.470 -0.029 0.000 0.270 269 S C -0.675 173.761 174.600 -0.274 0.000 1.150 269 S CA -1.011 57.257 58.200 0.112 0.000 0.850 269 S CB 1.631 64.745 63.200 -0.144 0.000 1.118 269 S HN 0.010 nan 8.310 nan 0.000 0.461 270 I N 1.718 122.097 120.570 -0.319 0.000 2.769 270 I HA 0.658 4.811 4.170 -0.029 0.000 0.298 270 I C -0.544 175.435 176.117 -0.231 0.000 1.128 270 I CA -0.659 60.277 61.300 -0.607 0.000 1.031 270 I CB 2.669 40.121 38.000 -0.914 0.000 1.235 270 I HN 0.953 nan 8.210 nan 0.000 0.423 271 S N 3.462 119.028 115.700 -0.222 0.000 2.570 271 S HA 0.993 5.446 4.470 -0.029 0.000 0.286 271 S C -0.838 173.850 174.600 0.148 0.000 1.099 271 S CA -0.686 57.599 58.200 0.141 0.000 0.913 271 S CB 2.654 66.000 63.200 0.244 0.000 1.085 271 S HN 0.978 nan 8.310 nan 0.000 0.480 272 A N 0.933 123.991 122.820 0.397 0.000 2.610 272 A HA 0.804 5.106 4.320 -0.029 0.000 0.291 272 A C -0.836 177.050 177.584 0.504 0.000 1.086 272 A CA -0.848 51.454 52.037 0.442 0.000 0.677 272 A CB 1.211 20.534 19.000 0.538 0.000 1.278 272 A HN 0.864 nan 8.150 nan 0.000 0.414 273 S N 0.395 116.364 115.700 0.448 0.000 2.422 273 S HA 0.455 4.907 4.470 -0.029 0.000 0.308 273 S C 1.359 176.133 174.600 0.289 0.000 1.097 273 S CA 0.082 58.391 58.200 0.183 0.000 1.099 273 S CB 1.332 64.600 63.200 0.113 0.000 0.976 273 S HN 1.283 nan 8.310 nan 0.000 0.471 274 G N 2.064 110.942 108.800 0.131 0.000 2.422 274 G HA2 -0.196 3.747 3.960 -0.029 0.000 0.218 274 G HA3 -0.196 3.747 3.960 -0.029 0.000 0.218 274 G C 1.008 175.909 174.900 0.002 0.000 1.146 274 G CA 0.441 45.586 45.100 0.075 0.000 0.769 274 G HN 0.941 nan 8.290 nan 0.000 0.547 275 H N -0.511 118.587 119.070 0.047 0.000 2.553 275 H HA 0.334 4.872 4.556 -0.030 0.000 0.269 275 H C 1.346 176.675 175.328 0.002 0.000 1.011 275 H CA 0.184 56.232 56.048 0.000 0.000 1.150 275 H CB 0.211 29.952 29.762 -0.035 0.000 1.339 275 H HN 0.256 nan 8.280 nan 0.000 0.604 276 K N 0.506 121.067 120.400 0.268 0.000 4.310 276 K HA 0.149 4.451 4.320 -0.029 0.000 0.185 276 K C 0.688 177.268 176.600 -0.033 0.000 1.134 276 K CA -0.501 55.850 56.287 0.106 0.000 1.860 276 K CB 0.007 32.647 32.500 0.233 0.000 2.614 276 K HN 0.031 nan 8.250 nan 0.000 0.570 277 F N 1.416 121.568 119.950 0.337 0.000 2.771 277 F HA 0.053 4.564 4.527 -0.028 0.000 0.299 277 F C 1.820 177.832 175.800 0.354 0.000 1.177 277 F CA 0.429 58.633 58.000 0.340 0.000 1.450 277 F CB -0.367 38.867 39.000 0.391 0.000 1.114 277 F HN 0.470 nan 8.300 nan 0.000 0.587 278 G N -0.553 108.386 108.800 0.231 0.000 2.744 278 G HA2 0.023 3.965 3.960 -0.029 0.000 0.211 278 G HA3 0.023 3.965 3.960 -0.029 0.000 0.211 278 G C 1.167 176.119 174.900 0.085 0.000 1.143 278 G CA 0.192 45.120 45.100 -0.287 0.000 0.788 278 G HN 0.459 nan 8.290 nan 0.000 0.534 279 L N -2.246 119.047 121.223 0.117 0.000 4.696 279 L HA -0.206 4.116 4.340 -0.029 0.000 0.425 279 L C 1.229 178.129 176.870 0.050 0.000 1.115 279 L CA 0.031 54.915 54.840 0.074 0.000 0.996 279 L CB -2.225 39.832 42.059 -0.004 0.000 2.077 279 L HN 0.402 nan 8.230 nan 0.000 0.792 280 A N 0.353 123.196 122.820 0.039 0.000 2.286 280 A HA 0.781 5.083 4.320 -0.029 0.000 0.286 280 A C -1.950 175.650 177.584 0.028 0.000 1.097 280 A CA -1.050 51.000 52.037 0.021 0.000 0.821 280 A CB 0.392 19.396 19.000 0.008 0.000 1.076 280 A HN 0.061 nan 8.150 nan 0.000 0.490 281 P HA 0.207 nan 4.420 nan 0.000 0.274 281 P C -0.395 176.911 177.300 0.009 0.000 1.237 281 P CA -0.262 62.810 63.100 -0.046 0.000 0.793 281 P CB 0.449 32.074 31.700 -0.124 0.000 0.977 282 L N 1.282 122.487 121.223 -0.030 0.000 2.678 282 L HA 0.029 4.352 4.340 -0.029 0.000 0.285 282 L C 1.572 178.455 176.870 0.022 0.000 1.233 282 L CA 1.600 56.400 54.840 -0.068 0.000 0.920 282 L CB -1.140 40.823 42.059 -0.160 0.000 1.176 282 L HN 0.918 nan 8.230 nan 0.000 0.495 283 G N 2.192 111.134 108.800 0.236 0.000 2.186 283 G HA2 -0.172 3.771 3.960 -0.029 0.000 0.130 283 G HA3 -0.172 3.771 3.960 -0.029 0.000 0.130 283 G C -0.475 174.375 174.900 -0.082 0.000 1.031 283 G CA -0.321 44.812 45.100 0.056 0.000 0.697 283 G HN 0.755 nan 8.290 nan 0.000 0.494 284 C N 0.736 119.969 119.300 -0.111 0.000 2.516 284 C HA 0.895 5.338 4.460 -0.029 0.000 0.338 284 C C 0.605 175.218 174.990 -0.628 0.000 1.132 284 C CA 0.637 59.410 59.018 -0.408 0.000 1.310 284 C CB 0.536 28.115 27.740 -0.269 0.000 1.898 284 C HN 1.416 nan 8.230 nan 0.000 0.452 285 G N 3.514 111.907 108.800 -0.679 0.000 2.642 285 G HA2 0.814 4.756 3.960 -0.029 0.000 0.293 285 G HA3 0.814 4.756 3.960 -0.029 0.000 0.293 285 G C -2.079 172.468 174.900 -0.589 0.000 1.341 285 G CA -0.557 44.255 45.100 -0.480 0.000 0.916 285 G HN 0.741 nan 8.290 nan 0.000 0.474 286 W N -0.503 120.873 121.300 0.127 0.000 3.138 286 W HA 0.587 5.229 4.660 -0.030 0.000 0.331 286 W C -0.910 175.729 176.519 0.200 0.000 1.166 286 W CA -0.900 56.556 57.345 0.184 0.000 1.212 286 W CB 2.609 32.239 29.460 0.282 0.000 1.399 286 W HN 0.420 nan 8.180 nan 0.000 0.514 287 V N 5.707 125.856 119.914 0.392 0.000 2.623 287 V HA 0.634 4.737 4.120 -0.029 0.000 0.304 287 V C -1.371 174.782 176.094 0.098 0.000 1.054 287 V CA -0.785 61.605 62.300 0.149 0.000 0.882 287 V CB 1.199 32.938 31.823 -0.140 0.000 1.002 287 V HN 0.430 nan 8.190 nan 0.000 0.424 288 I N 6.130 126.782 120.570 0.137 0.000 2.569 288 I HA 0.525 4.678 4.170 -0.029 0.000 0.296 288 I C -0.607 175.606 176.117 0.159 0.000 1.028 288 I CA -0.568 60.887 61.300 0.259 0.000 1.082 288 I CB 2.103 40.397 38.000 0.490 0.000 1.264 288 I HN 0.605 nan 8.210 nan 0.000 0.429 289 W N 4.797 126.272 121.300 0.291 0.000 2.570 289 W HA 0.335 4.977 4.660 -0.029 0.000 0.337 289 W C 1.370 177.791 176.519 -0.164 0.000 1.067 289 W CA -0.598 56.868 57.345 0.202 0.000 1.229 289 W CB 1.864 31.424 29.460 0.166 0.000 1.355 289 W HN 0.633 nan 8.180 nan 0.000 0.555 290 R N 0.439 120.874 120.500 -0.107 0.000 2.152 290 R HA -0.130 4.193 4.340 -0.029 0.000 0.232 290 R C -0.463 175.708 176.300 -0.215 0.000 1.117 290 R CA 1.709 57.467 56.100 -0.570 0.000 0.981 290 R CB -0.144 29.980 30.300 -0.294 0.000 0.870 290 R HN 0.471 nan 8.270 nan 0.000 0.451 291 D N -1.790 118.609 120.400 -0.002 0.000 2.725 291 D HA -0.096 4.526 4.640 -0.029 0.000 0.292 291 D C 0.043 176.370 176.300 0.044 0.000 1.288 291 D CA -0.392 53.612 54.000 0.008 0.000 0.784 291 D CB 0.418 41.212 40.800 -0.010 0.000 1.308 291 D HN 0.120 nan 8.370 nan 0.000 0.429 292 E N -0.214 119.992 120.200 0.009 0.000 2.160 292 E HA -0.283 4.049 4.350 -0.029 0.000 0.195 292 E C 1.272 177.850 176.600 -0.036 0.000 0.991 292 E CA 1.366 57.752 56.400 -0.022 0.000 0.810 292 E CB -0.091 29.594 29.700 -0.025 0.000 0.742 292 E HN 0.588 nan 8.360 nan 0.000 0.466 293 E N 0.561 120.760 120.200 -0.002 0.000 2.274 293 E HA -0.083 4.249 4.350 -0.029 0.000 0.194 293 E C 1.839 178.457 176.600 0.030 0.000 0.996 293 E CA 0.725 57.130 56.400 0.008 0.000 0.840 293 E CB -0.043 29.672 29.700 0.025 0.000 0.772 293 E HN 0.427 nan 8.360 nan 0.000 0.491 294 A N 0.418 123.277 122.820 0.066 0.000 2.119 294 A HA 0.025 4.328 4.320 -0.029 0.000 0.216 294 A C 0.860 178.453 177.584 0.016 0.000 1.152 294 A CA 0.170 52.300 52.037 0.154 0.000 0.708 294 A CB 0.115 19.316 19.000 0.334 0.000 0.805 294 A HN 0.232 nan 8.150 nan 0.000 0.460 295 L N 0.962 122.047 121.223 -0.230 0.000 2.295 295 L HA 0.507 4.830 4.340 -0.029 0.000 0.281 295 L C -2.884 173.778 176.870 -0.347 0.000 1.018 295 L CA -2.551 51.959 54.840 -0.549 0.000 0.841 295 L CB 1.199 42.697 42.059 -0.935 0.000 1.218 295 L HN -0.152 nan 8.230 nan 0.000 0.424 296 P HA 0.084 nan 4.420 nan 0.000 0.262 296 P C 0.168 177.291 177.300 -0.294 0.000 1.199 296 P CA -0.057 62.935 63.100 -0.180 0.000 0.763 296 P CB 0.560 32.227 31.700 -0.054 0.000 0.790 297 Q N 2.308 121.985 119.800 -0.205 0.000 2.234 297 Q HA -0.198 4.125 4.340 -0.029 0.000 0.206 297 Q C 1.179 177.028 176.000 -0.252 0.000 0.980 297 Q CA 1.622 57.292 55.803 -0.221 0.000 0.869 297 Q CB -0.132 28.520 28.738 -0.143 0.000 0.912 297 Q HN 0.536 nan 8.270 nan 0.000 0.436 298 E N 0.318 120.402 120.200 -0.193 0.000 2.267 298 E HA -0.115 4.218 4.350 -0.029 0.000 0.197 298 E C 1.616 178.030 176.600 -0.311 0.000 0.998 298 E CA 0.625 56.924 56.400 -0.168 0.000 0.830 298 E CB -0.145 29.583 29.700 0.046 0.000 0.751 298 E HN 0.315 nan 8.360 nan 0.000 0.491 299 L N -0.332 120.590 121.223 -0.503 0.000 2.567 299 L HA 0.127 4.450 4.340 -0.029 0.000 0.225 299 L C -0.016 176.534 176.870 -0.534 0.000 1.119 299 L CA -0.179 54.257 54.840 -0.674 0.000 0.871 299 L CB 0.563 41.883 42.059 -1.232 0.000 1.036 299 L HN -0.097 nan 8.230 nan 0.000 0.459 300 V N 0.040 119.706 119.914 -0.412 0.000 2.427 300 V HA 0.251 4.354 4.120 -0.029 0.000 0.286 300 V C -0.566 175.475 176.094 -0.087 0.000 1.034 300 V CA -0.374 61.828 62.300 -0.164 0.000 0.893 300 V CB 1.406 33.112 31.823 -0.195 0.000 0.982 300 V HN -0.076 nan 8.190 nan 0.000 0.452 301 F N 3.615 123.568 119.950 0.004 0.000 2.361 301 F HA 0.453 4.963 4.527 -0.029 0.000 0.364 301 F C 0.711 176.539 175.800 0.048 0.000 1.117 301 F CA -0.800 57.224 58.000 0.040 0.000 1.071 301 F CB 0.933 39.988 39.000 0.092 0.000 1.188 301 F HN 0.429 nan 8.300 nan 0.000 0.464 302 N N 2.819 121.589 118.700 0.117 0.000 2.530 302 N HA 0.430 5.153 4.740 -0.029 0.000 0.273 302 N C -0.599 174.982 175.510 0.117 0.000 1.173 302 N CA -0.048 53.057 53.050 0.091 0.000 0.967 302 N CB 2.020 40.528 38.487 0.035 0.000 1.109 302 N HN 0.390 nan 8.380 nan 0.000 0.453 303 V N -1.341 118.632 119.914 0.099 0.000 2.914 303 V HA 0.482 4.584 4.120 -0.029 0.000 0.314 303 V C -0.312 175.839 176.094 0.094 0.000 1.084 303 V CA -1.170 61.190 62.300 0.099 0.000 0.963 303 V CB 1.983 33.858 31.823 0.086 0.000 1.025 303 V HN 0.321 nan 8.190 nan 0.000 0.432 304 D N 1.986 122.444 120.400 0.097 0.000 2.414 304 D HA 0.389 5.012 4.640 -0.029 0.000 0.242 304 D C -0.996 175.412 176.300 0.181 0.000 1.129 304 D CA 0.942 55.005 54.000 0.105 0.000 0.885 304 D CB 0.648 41.491 40.800 0.072 0.000 1.198 304 D HN 0.781 nan 8.370 nan 0.000 0.437 305 Y N 2.350 122.644 120.300 -0.010 0.000 2.274 305 Y HA 0.193 4.726 4.550 -0.029 0.000 0.323 305 Y C -0.585 175.303 175.900 -0.020 0.000 1.171 305 Y CA -1.019 57.068 58.100 -0.022 0.000 1.163 305 Y CB 0.303 38.745 38.460 -0.030 0.000 1.183 305 Y HN 0.414 nan 8.280 nan 0.000 0.424 306 L N 6.334 127.324 121.223 -0.389 0.000 3.826 306 L HA -0.286 4.037 4.340 -0.029 0.000 0.566 306 L C 1.195 177.945 176.870 -0.200 0.000 1.217 306 L CA 1.294 55.906 54.840 -0.379 0.000 0.823 306 L CB -1.387 40.285 42.059 -0.645 0.000 1.381 306 L HN 1.189 nan 8.230 nan 0.000 0.825 307 G N -0.910 107.826 108.800 -0.107 0.000 2.189 307 G HA2 -0.163 3.779 3.960 -0.029 0.000 0.267 307 G HA3 -0.163 3.779 3.960 -0.029 0.000 0.267 307 G C 0.558 175.436 174.900 -0.035 0.000 0.975 307 G CA 0.315 45.378 45.100 -0.061 0.000 0.644 307 G HN 1.303 nan 8.290 nan 0.000 0.537 308 G N -1.832 106.953 108.800 -0.025 0.000 3.058 308 G HA2 0.688 4.631 3.960 -0.029 0.000 0.282 308 G HA3 0.688 4.631 3.960 -0.029 0.000 0.282 308 G C -1.082 173.854 174.900 0.060 0.000 1.248 308 G CA -0.228 44.881 45.100 0.015 0.000 0.822 308 G HN 0.471 nan 8.290 nan 0.000 0.579 309 Q N -0.355 119.490 119.800 0.076 0.000 2.305 309 Q HA 0.460 4.783 4.340 -0.029 0.000 0.271 309 Q C -1.430 174.627 176.000 0.096 0.000 1.046 309 Q CA -0.554 55.303 55.803 0.091 0.000 0.798 309 Q CB 3.149 31.921 28.738 0.058 0.000 1.286 309 Q HN 0.565 nan 8.270 nan 0.000 0.435 310 I N 0.416 121.044 120.570 0.096 0.000 2.460 310 I HA 0.624 4.777 4.170 -0.029 0.000 0.298 310 I C -0.102 176.035 176.117 0.035 0.000 0.989 310 I CA -0.517 60.813 61.300 0.050 0.000 1.173 310 I CB 1.388 39.365 38.000 -0.037 0.000 1.338 310 I HN 0.700 nan 8.210 nan 0.000 0.456 311 G N 4.072 112.894 108.800 0.036 0.000 2.390 311 G HA2 0.466 4.409 3.960 -0.029 0.000 0.270 311 G HA3 0.466 4.409 3.960 -0.029 0.000 0.270 311 G C -0.381 174.574 174.900 0.092 0.000 1.211 311 G CA -0.159 44.973 45.100 0.052 0.000 0.842 311 G HN 0.721 nan 8.290 nan 0.000 0.519 312 T N -0.734 113.912 114.554 0.154 0.000 2.863 312 T HA 0.661 4.994 4.350 -0.029 0.000 0.285 312 T C -1.310 173.609 174.700 0.364 0.000 1.009 312 T CA -0.872 61.363 62.100 0.225 0.000 0.989 312 T CB 1.851 70.834 68.868 0.190 0.000 1.004 312 T HN 0.451 nan 8.240 nan 0.000 0.455 313 F N 2.611 122.671 119.950 0.182 0.000 2.828 313 F HA 0.760 5.271 4.527 -0.028 0.000 0.355 313 F C -0.972 174.940 175.800 0.188 0.000 1.200 313 F CA -1.429 56.669 58.000 0.162 0.000 1.062 313 F CB 0.714 39.764 39.000 0.083 0.000 1.351 313 F HN 1.157 nan 8.300 nan 0.000 0.504 314 A N 5.747 128.692 122.820 0.209 0.000 2.606 314 A HA 0.682 4.985 4.320 -0.029 0.000 0.293 314 A C -0.336 177.268 177.584 0.032 0.000 1.082 314 A CA -0.570 51.481 52.037 0.023 0.000 0.685 314 A CB 1.070 20.147 19.000 0.127 0.000 1.284 314 A HN 0.587 nan 8.150 nan 0.000 0.408 315 I N 0.278 120.834 120.570 -0.023 0.000 2.628 315 I HA 0.012 4.165 4.170 -0.029 0.000 0.255 315 I C 0.681 176.825 176.117 0.045 0.000 1.119 315 I CA 0.274 61.593 61.300 0.032 0.000 1.448 315 I CB -0.027 37.996 38.000 0.037 0.000 1.133 315 I HN 0.576 nan 8.210 nan 0.000 0.438 316 N N 0.283 118.991 118.700 0.013 0.000 2.445 316 N HA 0.155 4.877 4.740 -0.029 0.000 0.264 316 N C -0.052 175.549 175.510 0.151 0.000 1.227 316 N CA -0.041 53.033 53.050 0.040 0.000 0.963 316 N CB 1.724 40.180 38.487 -0.052 0.000 1.188 316 N HN -0.050 nan 8.380 nan 0.000 0.491 317 F N 0.287 120.240 119.950 0.006 0.000 2.123 317 F HA 0.279 4.789 4.527 -0.028 0.000 0.207 317 F C 0.726 176.578 175.800 0.087 0.000 1.198 317 F CA -0.200 57.833 58.000 0.055 0.000 1.265 317 F CB -0.439 38.576 39.000 0.024 0.000 1.722 317 F HN 0.200 nan 8.300 nan 0.000 0.351 318 S N 2.215 117.994 115.700 0.131 0.000 2.549 318 S HA 0.455 4.908 4.470 -0.029 0.000 0.286 318 S C -0.602 174.007 174.600 0.016 0.000 1.314 318 S CA -0.250 57.967 58.200 0.028 0.000 1.062 318 S CB -0.092 63.182 63.200 0.123 0.000 0.865 318 S HN 0.502 nan 8.310 nan 0.000 0.498 319 R N 1.181 121.675 120.500 -0.010 0.000 2.765 319 R HA 0.407 4.730 4.340 -0.029 0.000 0.277 319 R C -3.771 172.504 176.300 -0.042 0.000 1.028 319 R CA -1.915 54.156 56.100 -0.047 0.000 0.860 319 R CB 0.061 30.292 30.300 -0.116 0.000 1.270 319 R HN 0.246 nan 8.270 nan 0.000 0.484 320 P HA 0.141 nan 4.420 nan 0.000 0.271 320 P C -0.247 177.031 177.300 -0.037 0.000 1.216 320 P CA -0.128 62.929 63.100 -0.072 0.000 0.776 320 P CB 1.173 32.824 31.700 -0.080 0.000 0.881 321 A N 2.777 125.590 122.820 -0.012 0.000 2.308 321 A HA 0.241 4.543 4.320 -0.029 0.000 0.217 321 A C 2.081 179.683 177.584 0.029 0.000 1.216 321 A CA 0.877 52.964 52.037 0.083 0.000 0.864 321 A CB -1.055 17.979 19.000 0.056 0.000 0.902 321 A HN 0.597 nan 8.150 nan 0.000 0.499 322 G N 0.059 108.844 108.800 -0.025 0.000 2.442 322 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.219 322 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.219 322 G C 1.433 176.314 174.900 -0.031 0.000 1.141 322 G CA 1.194 46.275 45.100 -0.033 0.000 0.763 322 G HN 0.534 nan 8.290 nan 0.000 0.554 323 Q N -0.304 119.463 119.800 -0.054 0.000 2.084 323 Q HA 0.011 4.334 4.340 -0.029 0.000 0.202 323 Q C 2.647 178.633 176.000 -0.023 0.000 0.978 323 Q CA 1.162 56.927 55.803 -0.062 0.000 0.844 323 Q CB -0.639 28.034 28.738 -0.108 0.000 0.898 323 Q HN 0.330 nan 8.270 nan 0.000 0.426 324 V N 0.083 120.000 119.914 0.004 0.000 2.427 324 V HA -0.192 3.911 4.120 -0.029 0.000 0.248 324 V C 1.746 177.927 176.094 0.145 0.000 1.051 324 V CA 1.312 63.675 62.300 0.105 0.000 1.048 324 V CB -0.198 31.741 31.823 0.193 0.000 0.666 324 V HN 0.384 nan 8.190 nan 0.000 0.456 325 I N 0.520 121.158 120.570 0.113 0.000 2.226 325 I HA -0.188 3.965 4.170 -0.029 0.000 0.245 325 I C 2.720 178.928 176.117 0.153 0.000 1.100 325 I CA 1.542 62.926 61.300 0.141 0.000 1.374 325 I CB -0.662 37.390 38.000 0.087 0.000 1.057 325 I HN 0.375 nan 8.210 nan 0.000 0.413 326 A N 0.133 122.998 122.820 0.076 0.000 1.902 326 A HA -0.294 4.009 4.320 -0.029 0.000 0.217 326 A C 2.242 179.885 177.584 0.098 0.000 1.181 326 A CA 1.998 54.078 52.037 0.072 0.000 0.623 326 A CB -0.643 18.350 19.000 -0.011 0.000 0.818 326 A HN 0.433 nan 8.150 nan 0.000 0.443 327 Q N -1.498 118.314 119.800 0.020 0.000 2.050 327 Q HA -0.219 4.103 4.340 -0.029 0.000 0.202 327 Q C 1.867 177.640 176.000 -0.378 0.000 0.980 327 Q CA 2.241 57.939 55.803 -0.175 0.000 0.840 327 Q CB -0.600 28.089 28.738 -0.082 0.000 0.898 327 Q HN 0.694 nan 8.270 nan 0.000 0.424 328 Y N -0.254 119.912 120.300 -0.223 0.000 2.181 328 Y HA -0.273 4.259 4.550 -0.030 0.000 0.288 328 Y C 2.018 177.947 175.900 0.048 0.000 1.146 328 Y CA 1.807 59.849 58.100 -0.097 0.000 1.164 328 Y CB -0.767 37.731 38.460 0.063 0.000 0.982 328 Y HN 0.386 nan 8.280 nan 0.000 0.515 329 Y N 1.143 121.421 120.300 -0.037 0.000 2.128 329 Y HA -0.235 4.302 4.550 -0.022 0.000 0.284 329 Y C 2.189 178.064 175.900 -0.042 0.000 1.154 329 Y CA 2.279 60.338 58.100 -0.069 0.000 1.149 329 Y CB -0.450 38.002 38.460 -0.014 0.000 0.976 329 Y HN 0.104 nan 8.280 nan 0.000 0.505 330 E N -0.010 120.097 120.200 -0.154 0.000 2.051 330 E HA -0.176 4.156 4.350 -0.029 0.000 0.192 330 E C 2.156 178.842 176.600 0.144 0.000 0.991 330 E CA 1.209 57.531 56.400 -0.130 0.000 0.799 330 E CB -0.740 29.002 29.700 0.071 0.000 0.748 330 E HN 0.456 nan 8.360 nan 0.000 0.449 331 F N 1.060 121.034 119.950 0.040 0.000 2.091 331 F HA -0.163 4.347 4.527 -0.027 0.000 0.299 331 F C 2.472 178.207 175.800 -0.109 0.000 1.103 331 F CA 0.812 58.825 58.000 0.023 0.000 1.228 331 F CB -1.166 37.824 39.000 -0.016 0.000 0.984 331 F HN -0.009 nan 8.300 nan 0.000 0.477 332 L N -0.899 120.276 121.223 -0.080 0.000 2.072 332 L HA -0.124 4.198 4.340 -0.029 0.000 0.205 332 L C 2.693 179.466 176.870 -0.162 0.000 1.079 332 L CA 1.070 55.801 54.840 -0.183 0.000 0.752 332 L CB -0.622 41.234 42.059 -0.338 0.000 0.906 332 L HN 0.030 nan 8.230 nan 0.000 0.436 333 R N 0.829 121.150 120.500 -0.297 0.000 2.090 333 R HA -0.081 4.242 4.340 -0.029 0.000 0.228 333 R C 1.995 178.198 176.300 -0.163 0.000 1.110 333 R CA 1.324 57.238 56.100 -0.309 0.000 0.973 333 R CB 0.019 29.904 30.300 -0.692 0.000 0.869 333 R HN 0.372 nan 8.270 nan 0.000 0.440 334 L N -0.945 120.219 121.223 -0.099 0.000 2.362 334 L HA 0.232 4.554 4.340 -0.029 0.000 0.204 334 L C 1.280 178.190 176.870 0.068 0.000 1.060 334 L CA 0.475 55.298 54.840 -0.027 0.000 0.827 334 L CB -0.430 41.570 42.059 -0.099 0.000 1.027 334 L HN 0.384 nan 8.230 nan 0.000 0.474 335 G N 0.513 109.396 108.800 0.139 0.000 2.749 335 G HA2 -0.335 3.607 3.960 -0.029 0.000 0.242 335 G HA3 -0.335 3.607 3.960 -0.029 0.000 0.242 335 G C 0.485 175.463 174.900 0.131 0.000 1.364 335 G CA 0.365 45.524 45.100 0.098 0.000 0.888 335 G HN 0.219 nan 8.290 nan 0.000 0.566 336 R N -0.051 120.517 120.500 0.114 0.000 2.091 336 R HA -0.085 4.238 4.340 -0.029 0.000 0.238 336 R C 2.610 178.988 176.300 0.130 0.000 1.136 336 R CA 1.848 58.064 56.100 0.194 0.000 0.959 336 R CB -0.323 30.109 30.300 0.220 0.000 0.856 336 R HN 0.748 nan 8.270 nan 0.000 0.437 337 E N -0.103 120.152 120.200 0.092 0.000 2.038 337 E HA -0.184 4.148 4.350 -0.029 0.000 0.195 337 E C 2.011 178.632 176.600 0.036 0.000 1.000 337 E CA 1.586 58.025 56.400 0.065 0.000 0.803 337 E CB -0.233 29.494 29.700 0.045 0.000 0.750 337 E HN 0.428 nan 8.360 nan 0.000 0.448 338 G N -0.504 108.307 108.800 0.019 0.000 2.421 338 G HA2 -0.270 3.673 3.960 -0.029 0.000 0.216 338 G HA3 -0.270 3.673 3.960 -0.029 0.000 0.216 338 G C 1.242 176.078 174.900 -0.106 0.000 1.171 338 G CA 0.962 46.040 45.100 -0.037 0.000 0.775 338 G HN 0.305 nan 8.290 nan 0.000 0.543 339 Y N 1.397 121.533 120.300 -0.274 0.000 2.224 339 Y HA -0.116 4.417 4.550 -0.028 0.000 0.289 339 Y C 3.353 179.059 175.900 -0.324 0.000 1.146 339 Y CA 1.791 59.595 58.100 -0.494 0.000 1.182 339 Y CB -0.477 37.145 38.460 -1.396 0.000 0.983 339 Y HN 0.152 nan 8.280 nan 0.000 0.524 340 T N -0.249 114.282 114.554 -0.038 0.000 2.746 340 T HA -0.175 4.157 4.350 -0.029 0.000 0.267 340 T C 1.824 176.582 174.700 0.096 0.000 1.039 340 T CA 1.568 63.741 62.100 0.122 0.000 1.142 340 T CB -0.153 68.815 68.868 0.166 0.000 0.866 340 T HN 0.283 nan 8.240 nan 0.000 0.444 341 K N 0.521 120.947 120.400 0.043 0.000 2.026 341 K HA -0.034 4.269 4.320 -0.029 0.000 0.208 341 K C 2.356 178.974 176.600 0.030 0.000 1.048 341 K CA 0.984 57.291 56.287 0.034 0.000 0.929 341 K CB -0.421 32.084 32.500 0.009 0.000 0.713 341 K HN 0.146 nan 8.250 nan 0.000 0.439 342 V N 1.864 121.774 119.914 -0.007 0.000 2.307 342 V HA -0.234 3.868 4.120 -0.029 0.000 0.245 342 V C 2.347 178.486 176.094 0.075 0.000 1.045 342 V CA 1.605 63.903 62.300 -0.002 0.000 1.024 342 V CB -0.441 31.331 31.823 -0.085 0.000 0.651 342 V HN 0.328 nan 8.190 nan 0.000 0.449 343 Q N -0.112 119.765 119.800 0.128 0.000 2.119 343 Q HA -0.125 4.198 4.340 -0.029 0.000 0.201 343 Q C 2.111 178.276 176.000 0.276 0.000 0.972 343 Q CA 1.053 56.989 55.803 0.222 0.000 0.847 343 Q CB -0.717 28.230 28.738 0.348 0.000 0.903 343 Q HN 0.601 nan 8.270 nan 0.000 0.433 344 N N 1.007 119.853 118.700 0.243 0.000 2.223 344 N HA -0.095 4.628 4.740 -0.029 0.000 0.185 344 N C 1.658 177.271 175.510 0.172 0.000 1.016 344 N CA 1.287 54.477 53.050 0.233 0.000 0.863 344 N CB -0.128 38.444 38.487 0.140 0.000 0.983 344 N HN 0.271 nan 8.380 nan 0.000 0.429 345 A N 0.372 123.257 122.820 0.108 0.000 1.902 345 A HA -0.082 4.220 4.320 -0.029 0.000 0.217 345 A C 2.530 180.157 177.584 0.071 0.000 1.181 345 A CA 1.647 53.721 52.037 0.062 0.000 0.623 345 A CB -0.637 18.379 19.000 0.027 0.000 0.818 345 A HN 0.246 nan 8.150 nan 0.000 0.443 346 S N -1.419 114.328 115.700 0.078 0.000 2.356 346 S HA -0.134 4.319 4.470 -0.029 0.000 0.223 346 S C 1.831 176.429 174.600 -0.003 0.000 1.032 346 S CA 1.487 59.711 58.200 0.039 0.000 1.005 346 S CB -0.550 62.649 63.200 -0.001 0.000 0.867 346 S HN 0.646 nan 8.310 nan 0.000 0.449 347 Y N 1.943 122.278 120.300 0.058 0.000 2.274 347 Y HA -0.148 4.385 4.550 -0.028 0.000 0.290 347 Y C 2.709 178.628 175.900 0.032 0.000 1.145 347 Y CA 1.333 59.451 58.100 0.030 0.000 1.203 347 Y CB -0.512 37.959 38.460 0.018 0.000 0.984 347 Y HN 0.351 nan 8.280 nan 0.000 0.533 348 Q N -0.098 119.808 119.800 0.177 0.000 2.084 348 Q HA -0.152 4.171 4.340 -0.029 0.000 0.202 348 Q C 2.085 178.139 176.000 0.090 0.000 0.978 348 Q CA 2.036 57.901 55.803 0.103 0.000 0.844 348 Q CB -0.247 28.522 28.738 0.052 0.000 0.898 348 Q HN 0.330 nan 8.270 nan 0.000 0.426 349 V N 1.215 121.173 119.914 0.072 0.000 2.358 349 V HA -0.243 3.859 4.120 -0.029 0.000 0.246 349 V C 2.444 178.624 176.094 0.143 0.000 1.047 349 V CA 1.742 64.088 62.300 0.077 0.000 1.035 349 V CB -1.046 30.805 31.823 0.047 0.000 0.658 349 V HN 0.544 nan 8.190 nan 0.000 0.452 350 A N 0.027 122.918 122.820 0.118 0.000 1.902 350 A HA -0.100 4.202 4.320 -0.029 0.000 0.217 350 A C 2.421 180.044 177.584 0.065 0.000 1.181 350 A CA 2.037 54.129 52.037 0.092 0.000 0.623 350 A CB -0.766 18.264 19.000 0.049 0.000 0.818 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 A N -1.465 121.404 122.820 0.081 0.000 1.933 351 A HA -0.083 4.219 4.320 -0.029 0.000 0.218 351 A C 2.127 179.722 177.584 0.018 0.000 1.175 351 A CA 1.674 53.731 52.037 0.033 0.000 0.628 351 A CB -0.792 18.242 19.000 0.056 0.000 0.814 351 A HN 0.746 nan 8.150 nan 0.000 0.444 352 Y N 0.666 120.932 120.300 -0.057 0.000 2.089 352 Y HA -0.181 4.351 4.550 -0.028 0.000 0.282 352 Y C 1.967 177.803 175.900 -0.106 0.000 1.139 352 Y CA 1.958 60.011 58.100 -0.079 0.000 1.123 352 Y CB -0.477 37.939 38.460 -0.073 0.000 0.980 352 Y HN 0.201 nan 8.280 nan 0.000 0.493 353 L N -0.067 121.090 121.223 -0.111 0.000 2.079 353 L HA -0.250 4.073 4.340 -0.029 0.000 0.210 353 L C 2.791 179.496 176.870 -0.275 0.000 1.081 353 L CA 1.185 55.882 54.840 -0.238 0.000 0.752 353 L CB -1.114 40.919 42.059 -0.044 0.000 0.896 353 L HN 0.389 nan 8.230 nan 0.000 0.433 354 A N 0.023 122.714 122.820 -0.215 0.000 1.877 354 A HA -0.297 4.005 4.320 -0.029 0.000 0.216 354 A C 1.980 179.269 177.584 -0.493 0.000 1.186 354 A CA 2.262 54.083 52.037 -0.359 0.000 0.620 354 A CB -0.654 18.140 19.000 -0.342 0.000 0.822 354 A HN 0.426 nan 8.150 nan 0.000 0.443 355 D N -0.916 119.262 120.400 -0.370 0.000 2.097 355 D HA -0.125 4.497 4.640 -0.029 0.000 0.197 355 D C 2.000 178.107 176.300 -0.322 0.000 0.984 355 D CA 1.373 55.179 54.000 -0.325 0.000 0.826 355 D CB -0.025 40.636 40.800 -0.232 0.000 0.973 355 D HN 0.362 nan 8.370 nan 0.000 0.460 356 E N 0.139 120.083 120.200 -0.428 0.000 2.047 356 E HA -0.105 4.227 4.350 -0.029 0.000 0.191 356 E C 2.491 178.901 176.600 -0.315 0.000 0.987 356 E CA 0.509 56.663 56.400 -0.410 0.000 0.799 356 E CB -0.308 29.016 29.700 -0.627 0.000 0.752 356 E HN 0.472 nan 8.360 nan 0.000 0.449 357 I N 1.257 121.609 120.570 -0.364 0.000 2.361 357 I HA -0.238 3.914 4.170 -0.029 0.000 0.251 357 I C 2.386 178.470 176.117 -0.055 0.000 1.133 357 I CA 0.918 61.992 61.300 -0.377 0.000 1.413 357 I CB -0.329 37.316 38.000 -0.591 0.000 1.073 357 I HN -0.016 nan 8.210 nan 0.000 0.424 358 A N 0.829 123.659 122.820 0.018 0.000 2.019 358 A HA -0.204 4.098 4.320 -0.029 0.000 0.219 358 A C 2.202 179.815 177.584 0.049 0.000 1.164 358 A CA 1.468 53.608 52.037 0.172 0.000 0.644 358 A CB -0.393 18.573 19.000 -0.056 0.000 0.805 358 A HN 0.383 nan 8.150 nan 0.000 0.449 359 K N -0.502 119.876 120.400 -0.037 0.000 2.432 359 K HA 0.178 4.481 4.320 -0.029 0.000 0.196 359 K C 1.129 177.714 176.600 -0.025 0.000 1.038 359 K CA 0.557 56.817 56.287 -0.045 0.000 0.986 359 K CB -0.073 32.384 32.500 -0.071 0.000 0.782 359 K HN 0.500 nan 8.250 nan 0.000 0.485 360 L N -0.578 120.652 121.223 0.011 0.000 2.513 360 L HA 0.205 4.527 4.340 -0.029 0.000 0.222 360 L C 0.991 177.880 176.870 0.030 0.000 1.096 360 L CA -0.266 54.618 54.840 0.072 0.000 0.857 360 L CB 0.402 42.560 42.059 0.165 0.000 1.026 360 L HN 0.076 nan 8.230 nan 0.000 0.469 361 G N -0.338 108.308 108.800 -0.256 0.000 2.623 361 G HA2 0.385 4.327 3.960 -0.029 0.000 0.290 361 G HA3 0.385 4.327 3.960 -0.029 0.000 0.290 361 G C -2.885 171.432 174.900 -0.973 0.000 1.437 361 G CA -0.528 44.111 45.100 -0.767 0.000 0.798 361 G HN -0.319 nan 8.290 nan 0.000 0.488 362 P HA 0.231 nan 4.420 nan 0.000 0.237 362 P C -1.245 175.879 177.300 -0.294 0.000 1.788 362 P CA -0.009 62.866 63.100 -0.374 0.000 1.061 362 P CB -0.498 31.067 31.700 -0.226 0.000 1.967 363 Y N -0.202 120.092 120.300 -0.010 0.000 2.457 363 Y HA 0.523 5.056 4.550 -0.028 0.000 0.333 363 Y C 0.943 176.802 175.900 -0.069 0.000 1.119 363 Y CA -1.606 56.442 58.100 -0.087 0.000 1.143 363 Y CB 1.429 39.681 38.460 -0.348 0.000 1.230 363 Y HN 0.183 nan 8.280 nan 0.000 0.469 364 E N 1.904 122.150 120.200 0.077 0.000 2.185 364 E HA 0.436 4.769 4.350 -0.029 0.000 0.261 364 E C -1.810 174.818 176.600 0.045 0.000 0.879 364 E CA -0.532 55.936 56.400 0.113 0.000 0.756 364 E CB 0.686 30.439 29.700 0.089 0.000 1.152 364 E HN 0.429 nan 8.360 nan 0.000 0.416 365 F N 4.036 124.066 119.950 0.132 0.000 2.384 365 F HA 0.305 4.815 4.527 -0.029 0.000 0.338 365 F C 1.200 177.059 175.800 0.098 0.000 1.103 365 F CA -0.332 57.748 58.000 0.134 0.000 1.157 365 F CB 0.755 39.801 39.000 0.076 0.000 1.167 365 F HN 0.557 nan 8.300 nan 0.000 0.529 366 I N 0.499 121.219 120.570 0.249 0.000 3.339 366 I HA 0.066 4.219 4.170 -0.029 0.000 0.285 366 I C 0.133 176.346 176.117 0.159 0.000 1.201 366 I CA 0.648 62.047 61.300 0.165 0.000 1.434 366 I CB 0.626 38.688 38.000 0.104 0.000 1.152 366 I HN 0.488 nan 8.210 nan 0.000 0.443 367 C N 0.705 120.122 119.300 0.194 0.000 2.608 367 C HA 0.470 4.913 4.460 -0.029 0.000 0.325 367 C C 0.792 175.877 174.990 0.159 0.000 1.147 367 C CA -0.239 58.855 59.018 0.128 0.000 1.359 367 C CB 0.965 28.749 27.740 0.074 0.000 1.912 367 C HN 0.464 nan 8.230 nan 0.000 0.466 368 T N 0.402 114.996 114.554 0.067 0.000 3.339 368 T HA 0.428 4.761 4.350 -0.029 0.000 0.292 368 T C 1.047 175.752 174.700 0.008 0.000 1.012 368 T CA 0.727 62.822 62.100 -0.008 0.000 0.937 368 T CB -0.087 68.706 68.868 -0.124 0.000 1.164 368 T HN 2.333 nan 8.240 nan 0.000 0.509 369 G N 2.238 111.071 108.800 0.055 0.000 2.221 369 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.265 369 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.265 369 G C -0.040 174.991 174.900 0.218 0.000 1.041 369 G CA -0.304 44.883 45.100 0.145 0.000 0.807 369 G HN 0.720 nan 8.290 nan 0.000 0.502 370 R N -0.189 120.359 120.500 0.080 0.000 2.234 370 R HA 0.331 4.653 4.340 -0.029 0.000 0.324 370 R C -1.385 174.844 176.300 -0.119 0.000 1.054 370 R CA -1.740 54.347 56.100 -0.022 0.000 0.912 370 R CB 1.132 31.420 30.300 -0.020 0.000 1.030 370 R HN 0.050 nan 8.270 nan 0.000 0.455 371 P HA -0.198 nan 4.420 nan 0.000 0.218 371 P C 0.414 177.644 177.300 -0.118 0.000 1.148 371 P CA 1.244 63.973 63.100 -0.617 0.000 0.822 371 P CB 0.206 31.476 31.700 -0.717 0.000 0.784 372 D N -1.052 119.330 120.400 -0.029 0.000 2.355 372 D HA -0.096 4.527 4.640 -0.029 0.000 0.218 372 D C 1.326 177.787 176.300 0.268 0.000 1.004 372 D CA 0.834 54.909 54.000 0.125 0.000 0.880 372 D CB -0.652 40.186 40.800 0.063 0.000 0.911 372 D HN 0.246 nan 8.370 nan 0.000 0.528 373 E N -0.534 119.746 120.200 0.134 0.000 2.434 373 E HA 0.389 4.721 4.350 -0.029 0.000 0.207 373 E C 0.974 177.434 176.600 -0.233 0.000 0.929 373 E CA 0.307 56.782 56.400 0.124 0.000 1.001 373 E CB 1.130 30.863 29.700 0.054 0.000 1.016 373 E HN 0.315 nan 8.360 nan 0.000 0.502 374 G N 1.219 109.687 108.800 -0.553 0.000 2.393 374 G HA2 0.247 4.190 3.960 -0.029 0.000 0.264 374 G HA3 0.247 4.190 3.960 -0.029 0.000 0.264 374 G C -1.209 173.170 174.900 -0.869 0.000 1.221 374 G CA -0.631 43.692 45.100 -1.294 0.000 0.912 374 G HN 0.103 nan 8.290 nan 0.000 0.483 375 I N -1.103 119.084 120.570 -0.639 0.000 2.970 375 I HA 0.668 4.821 4.170 -0.029 0.000 0.310 375 I C -2.475 173.423 176.117 -0.364 0.000 1.010 375 I CA -2.448 58.579 61.300 -0.455 0.000 1.228 375 I CB 1.952 39.708 38.000 -0.406 0.000 1.433 375 I HN 0.088 nan 8.210 nan 0.000 0.573 376 P HA 0.299 nan 4.420 nan 0.000 0.256 376 P C -1.022 176.157 177.300 -0.202 0.000 1.688 376 P CA 0.186 62.938 63.100 -0.580 0.000 1.162 376 P CB 0.166 31.383 31.700 -0.805 0.000 1.870 377 A N 2.148 124.905 122.820 -0.106 0.000 2.594 377 A HA 0.692 4.995 4.320 -0.029 0.000 0.291 377 A C -1.295 176.305 177.584 0.026 0.000 1.105 377 A CA -0.593 51.415 52.037 -0.048 0.000 0.694 377 A CB 1.461 20.414 19.000 -0.078 0.000 1.291 377 A HN 0.099 nan 8.150 nan 0.000 0.410 378 V N 0.206 120.163 119.914 0.073 0.000 2.444 378 V HA 0.558 4.661 4.120 -0.029 0.000 0.294 378 V C -0.637 175.593 176.094 0.226 0.000 1.022 378 V CA -0.497 61.915 62.300 0.187 0.000 0.850 378 V CB 0.976 32.923 31.823 0.207 0.000 0.992 378 V HN 1.088 nan 8.190 nan 0.000 0.426 379 C N 7.872 127.337 119.300 0.276 0.000 2.431 379 C HA 0.940 5.383 4.460 -0.029 0.000 0.321 379 C C -0.834 174.259 174.990 0.172 0.000 1.202 379 C CA -0.684 58.411 59.018 0.128 0.000 1.398 379 C CB 0.154 27.935 27.740 0.068 0.000 2.047 379 C HN 0.864 nan 8.230 nan 0.000 0.465 380 F N 3.913 123.704 119.950 -0.264 0.000 2.711 380 F HA 0.847 5.356 4.527 -0.029 0.000 0.313 380 F C -1.018 174.558 175.800 -0.372 0.000 1.141 380 F CA -0.984 56.742 58.000 -0.456 0.000 0.941 380 F CB 1.049 39.382 39.000 -1.111 0.000 1.349 380 F HN 0.668 nan 8.300 nan 0.000 0.464 381 K N 0.900 121.198 120.400 -0.171 0.000 2.495 381 K HA 0.711 5.014 4.320 -0.029 0.000 0.268 381 K C -1.826 174.813 176.600 0.066 0.000 1.008 381 K CA -1.014 55.175 56.287 -0.163 0.000 0.882 381 K CB 2.328 34.744 32.500 -0.139 0.000 1.443 381 K HN 0.832 nan 8.250 nan 0.000 0.447 382 L N 2.048 123.310 121.223 0.064 0.000 2.380 382 L HA 0.244 4.566 4.340 -0.029 0.000 0.273 382 L C 0.221 177.118 176.870 0.045 0.000 1.138 382 L CA -0.594 54.324 54.840 0.130 0.000 0.832 382 L CB 0.654 42.738 42.059 0.042 0.000 1.124 382 L HN 0.559 nan 8.230 nan 0.000 0.454 383 K N 2.366 122.787 120.400 0.037 0.000 2.489 383 K HA -0.001 4.301 4.320 -0.029 0.000 0.278 383 K C -0.555 176.040 176.600 -0.008 0.000 1.000 383 K CA -0.433 55.861 56.287 0.013 0.000 1.012 383 K CB 0.191 32.692 32.500 0.000 0.000 0.903 383 K HN 0.443 nan 8.250 nan 0.000 0.485 384 D N 1.555 121.951 120.400 -0.005 0.000 2.583 384 D HA -0.060 4.563 4.640 -0.029 0.000 0.232 384 D C 1.358 177.647 176.300 -0.018 0.000 1.128 384 D CA 1.441 55.434 54.000 -0.012 0.000 0.859 384 D CB 0.550 41.346 40.800 -0.006 0.000 1.169 384 D HN 0.839 nan 8.370 nan 0.000 0.481 385 G N 1.962 110.748 108.800 -0.023 0.000 2.184 385 G HA2 -0.276 3.666 3.960 -0.029 0.000 0.264 385 G HA3 -0.276 3.666 3.960 -0.029 0.000 0.264 385 G C 0.134 175.011 174.900 -0.038 0.000 0.975 385 G CA 0.028 45.111 45.100 -0.027 0.000 0.642 385 G HN 0.513 nan 8.290 nan 0.000 0.536 386 E N 0.918 121.089 120.200 -0.048 0.000 2.200 386 E HA 0.462 4.794 4.350 -0.029 0.000 0.283 386 E C -0.829 175.713 176.600 -0.097 0.000 1.015 386 E CA -0.344 56.014 56.400 -0.069 0.000 0.819 386 E CB 1.645 31.300 29.700 -0.075 0.000 1.081 386 E HN 0.323 nan 8.360 nan 0.000 0.397 387 D N 3.664 123.999 120.400 -0.108 0.000 2.446 387 D HA 0.204 4.826 4.640 -0.029 0.000 0.251 387 D C -1.618 174.575 176.300 -0.177 0.000 1.137 387 D CA -1.698 52.219 54.000 -0.139 0.000 0.890 387 D CB 0.957 41.703 40.800 -0.089 0.000 1.071 387 D HN 0.105 nan 8.370 nan 0.000 0.528 388 P HA 0.218 nan 4.420 nan 0.000 0.245 388 P C 0.719 177.868 177.300 -0.251 0.000 1.212 388 P CA 0.347 63.255 63.100 -0.319 0.000 0.774 388 P CB 0.415 31.805 31.700 -0.517 0.000 0.999 389 G N -0.119 108.544 108.800 -0.229 0.000 2.134 389 G HA2 -0.164 3.779 3.960 -0.029 0.000 0.209 389 G HA3 -0.164 3.779 3.960 -0.029 0.000 0.209 389 G C -0.256 174.690 174.900 0.076 0.000 0.993 389 G CA -0.045 45.030 45.100 -0.042 0.000 0.669 389 G HN 0.582 nan 8.290 nan 0.000 0.519 390 Y N -2.281 118.046 120.300 0.044 0.000 2.702 390 Y HA 0.728 5.261 4.550 -0.028 0.000 0.336 390 Y C -0.194 175.736 175.900 0.051 0.000 1.203 390 Y CA -0.848 57.284 58.100 0.053 0.000 1.072 390 Y CB 0.287 38.782 38.460 0.058 0.000 1.327 390 Y HN 0.807 nan 8.280 nan 0.000 0.456 391 T N -1.102 113.628 114.554 0.294 0.000 2.938 391 T HA 0.509 4.842 4.350 -0.029 0.000 0.285 391 T C 0.478 175.308 174.700 0.217 0.000 1.028 391 T CA -0.965 61.236 62.100 0.168 0.000 1.005 391 T CB 1.294 70.251 68.868 0.148 0.000 1.157 391 T HN 0.840 nan 8.240 nan 0.000 0.550 392 L N -0.303 120.898 121.223 -0.037 0.000 2.376 392 L HA 0.032 4.355 4.340 -0.029 0.000 0.219 392 L C 2.094 178.881 176.870 -0.139 0.000 1.133 392 L CA 0.818 55.578 54.840 -0.134 0.000 0.816 392 L CB -0.625 41.217 42.059 -0.361 0.000 0.933 392 L HN 0.671 nan 8.230 nan 0.000 0.449 393 Y N 0.294 120.603 120.300 0.014 0.000 2.200 393 Y HA -0.210 4.322 4.550 -0.029 0.000 0.290 393 Y C 2.469 178.377 175.900 0.013 0.000 1.137 393 Y CA 0.853 58.959 58.100 0.010 0.000 1.163 393 Y CB -0.512 37.960 38.460 0.020 0.000 0.988 393 Y HN 0.223 nan 8.280 nan 0.000 0.518 394 D N -0.244 120.274 120.400 0.196 0.000 2.117 394 D HA -0.147 4.476 4.640 -0.029 0.000 0.198 394 D C 2.231 178.541 176.300 0.017 0.000 0.982 394 D CA 0.983 55.053 54.000 0.116 0.000 0.828 394 D CB -0.545 40.344 40.800 0.149 0.000 0.967 394 D HN 0.245 nan 8.370 nan 0.000 0.464 395 L N 0.981 122.177 121.223 -0.045 0.000 2.046 395 L HA -0.140 4.183 4.340 -0.029 0.000 0.208 395 L C 2.354 179.141 176.870 -0.137 0.000 1.077 395 L CA 1.611 56.332 54.840 -0.199 0.000 0.747 395 L CB -0.884 40.994 42.059 -0.302 0.000 0.896 395 L HN -0.081 nan 8.230 nan 0.000 0.432 396 S N -0.895 114.769 115.700 -0.059 0.000 2.370 396 S HA -0.299 4.154 4.470 -0.029 0.000 0.226 396 S C 2.095 176.702 174.600 0.011 0.000 1.033 396 S CA 1.712 59.904 58.200 -0.013 0.000 1.011 396 S CB -0.474 62.749 63.200 0.039 0.000 0.852 396 S HN 0.670 nan 8.310 nan 0.000 0.457 397 E N -0.010 120.203 120.200 0.021 0.000 2.077 397 E HA -0.160 4.172 4.350 -0.029 0.000 0.193 397 E C 2.281 178.867 176.600 -0.022 0.000 0.989 397 E CA 0.805 57.214 56.400 0.014 0.000 0.800 397 E CB -0.058 29.656 29.700 0.024 0.000 0.746 397 E HN 0.303 nan 8.360 nan 0.000 0.452 398 R N 0.357 120.823 120.500 -0.057 0.000 2.096 398 R HA -0.090 4.233 4.340 -0.029 0.000 0.235 398 R C 2.481 178.746 176.300 -0.058 0.000 1.127 398 R CA 0.783 56.821 56.100 -0.103 0.000 0.968 398 R CB -0.791 29.423 30.300 -0.144 0.000 0.861 398 R HN 0.348 nan 8.270 nan 0.000 0.440 399 L N 0.058 121.267 121.223 -0.022 0.000 2.141 399 L HA -0.039 4.283 4.340 -0.029 0.000 0.209 399 L C 2.666 179.639 176.870 0.172 0.000 1.094 399 L CA 0.968 55.863 54.840 0.091 0.000 0.763 399 L CB -0.353 41.740 42.059 0.057 0.000 0.908 399 L HN 0.114 nan 8.230 nan 0.000 0.437 400 R N 0.558 121.111 120.500 0.088 0.000 2.237 400 R HA -0.103 4.220 4.340 -0.029 0.000 0.219 400 R C 2.091 178.401 176.300 0.015 0.000 1.080 400 R CA 0.684 56.824 56.100 0.067 0.000 0.995 400 R CB -0.064 30.261 30.300 0.042 0.000 0.875 400 R HN 0.375 nan 8.270 nan 0.000 0.462 401 L N -0.004 121.216 121.223 -0.005 0.000 2.275 401 L HA -0.070 4.253 4.340 -0.029 0.000 0.215 401 L C 1.866 178.710 176.870 -0.043 0.000 1.119 401 L CA 0.850 55.664 54.840 -0.044 0.000 0.790 401 L CB -0.082 41.924 42.059 -0.088 0.000 0.919 401 L HN 0.074 nan 8.230 nan 0.000 0.443 402 R N -0.353 120.140 120.500 -0.011 0.000 2.432 402 R HA 0.213 4.535 4.340 -0.029 0.000 0.260 402 R C 1.119 177.266 176.300 -0.255 0.000 0.935 402 R CA 0.719 56.780 56.100 -0.064 0.000 1.080 402 R CB 0.849 31.195 30.300 0.076 0.000 1.155 402 R HN 0.373 nan 8.270 nan 0.000 0.531 403 G N 0.407 109.094 108.800 -0.188 0.000 2.194 403 G HA2 -0.225 3.718 3.960 -0.029 0.000 0.236 403 G HA3 -0.225 3.718 3.960 -0.029 0.000 0.236 403 G C -0.309 174.454 174.900 -0.229 0.000 0.987 403 G CA -0.268 44.684 45.100 -0.247 0.000 0.635 403 G HN 0.272 nan 8.290 nan 0.000 0.520 404 W N 1.308 122.605 121.300 -0.005 0.000 2.261 404 W HA 0.654 5.297 4.660 -0.028 0.000 0.323 404 W C 0.758 177.268 176.519 -0.016 0.000 1.243 404 W CA -0.521 56.814 57.345 -0.016 0.000 1.210 404 W CB 0.661 30.104 29.460 -0.028 0.000 1.149 404 W HN 0.057 nan 8.180 nan 0.000 0.562 405 Q N 2.230 122.173 119.800 0.238 0.000 2.462 405 Q HA 0.378 4.701 4.340 -0.029 0.000 0.247 405 Q C -1.079 174.985 176.000 0.108 0.000 1.044 405 Q CA -0.526 55.355 55.803 0.131 0.000 0.803 405 Q CB 1.609 30.397 28.738 0.084 0.000 1.190 405 Q HN 0.260 nan 8.270 nan 0.000 0.507 406 V N 5.162 125.132 119.914 0.093 0.000 2.325 406 V HA 0.305 4.407 4.120 -0.029 0.000 0.280 406 V C -2.017 174.112 176.094 0.058 0.000 1.016 406 V CA -1.747 60.581 62.300 0.047 0.000 0.818 406 V CB 1.206 33.039 31.823 0.018 0.000 1.019 406 V HN 0.605 nan 8.190 nan 0.000 0.434 407 P HA 0.327 nan 4.420 nan 0.000 0.268 407 P C -0.653 176.745 177.300 0.162 0.000 1.204 407 P CA 0.087 63.299 63.100 0.186 0.000 0.768 407 P CB 1.541 33.396 31.700 0.259 0.000 0.842 408 A N 3.963 126.884 122.820 0.168 0.000 2.343 408 A HA 0.842 5.145 4.320 -0.029 0.000 0.316 408 A C -0.763 176.925 177.584 0.175 0.000 1.104 408 A CA -0.535 51.453 52.037 -0.082 0.000 0.768 408 A CB 0.654 19.541 19.000 -0.189 0.000 1.213 408 A HN 0.568 nan 8.150 nan 0.000 0.456 409 F N -0.669 119.255 119.950 -0.043 0.000 2.741 409 F HA 0.752 5.262 4.527 -0.029 0.000 0.313 409 F C -0.076 175.743 175.800 0.030 0.000 1.153 409 F CA -0.530 57.528 58.000 0.096 0.000 0.931 409 F CB 0.966 40.032 39.000 0.110 0.000 1.335 409 F HN 0.546 nan 8.300 nan 0.000 0.460 410 T N 0.539 115.277 114.554 0.307 0.000 2.909 410 T HA 0.680 5.012 4.350 -0.029 0.000 0.286 410 T C -0.133 174.696 174.700 0.214 0.000 1.002 410 T CA -0.702 61.492 62.100 0.158 0.000 1.074 410 T CB 1.113 70.071 68.868 0.151 0.000 0.984 410 T HN 0.751 nan 8.240 nan 0.000 0.495 411 L N 1.563 122.841 121.223 0.090 0.000 2.479 411 L HA 0.615 4.937 4.340 -0.029 0.000 0.249 411 L C 1.421 178.288 176.870 -0.005 0.000 1.178 411 L CA -0.763 54.118 54.840 0.068 0.000 0.811 411 L CB 0.199 42.276 42.059 0.029 0.000 1.187 411 L HN 0.969 nan 8.230 nan 0.000 0.480 412 G N -1.630 107.119 108.800 -0.085 0.000 2.702 412 G HA2 0.526 4.468 3.960 -0.029 0.000 0.254 412 G HA3 0.526 4.468 3.960 -0.029 0.000 0.254 412 G C 0.327 175.194 174.900 -0.054 0.000 1.380 412 G CA -0.095 44.951 45.100 -0.089 0.000 1.042 412 G HN 0.946 nan 8.290 nan 0.000 0.557 413 G N -0.079 108.694 108.800 -0.044 0.000 2.685 413 G HA2 -0.341 3.602 3.960 -0.029 0.000 0.329 413 G HA3 -0.341 3.602 3.960 -0.029 0.000 0.329 413 G C 0.838 175.724 174.900 -0.023 0.000 1.271 413 G CA 0.947 46.030 45.100 -0.029 0.000 1.003 413 G HN 0.722 nan 8.290 nan 0.000 0.549 414 E N 1.469 121.654 120.200 -0.026 0.000 2.403 414 E HA 0.458 4.791 4.350 -0.029 0.000 0.187 414 E C 1.463 178.051 176.600 -0.020 0.000 1.073 414 E CA 0.408 56.795 56.400 -0.022 0.000 0.888 414 E CB 0.199 29.883 29.700 -0.027 0.000 1.035 414 E HN 0.713 nan 8.360 nan 0.000 0.471 415 A N 0.534 123.343 122.820 -0.019 0.000 2.610 415 A HA 0.048 4.351 4.320 -0.029 0.000 0.291 415 A C 1.734 179.313 177.584 -0.008 0.000 1.116 415 A CA -0.199 51.830 52.037 -0.014 0.000 0.963 415 A CB -0.309 18.684 19.000 -0.012 0.000 1.220 415 A HN 0.234 nan 8.150 nan 0.000 0.530 416 T N -1.013 113.539 114.554 -0.005 0.000 2.946 416 T HA -0.176 4.156 4.350 -0.029 0.000 0.271 416 T C 1.090 175.799 174.700 0.015 0.000 1.104 416 T CA 1.469 63.574 62.100 0.007 0.000 1.114 416 T CB -0.485 68.387 68.868 0.006 0.000 0.867 416 T HN 0.580 nan 8.240 nan 0.000 0.513 417 D N 0.584 120.987 120.400 0.005 0.000 2.349 417 D HA 0.031 4.654 4.640 -0.029 0.000 0.224 417 D C 0.451 176.747 176.300 -0.006 0.000 1.029 417 D CA -0.133 53.870 54.000 0.006 0.000 0.879 417 D CB -0.060 40.741 40.800 0.002 0.000 0.906 417 D HN 0.368 nan 8.370 nan 0.000 0.528 418 I N 1.720 122.279 120.570 -0.018 0.000 2.359 418 I HA 0.219 4.372 4.170 -0.029 0.000 0.294 418 I C -0.003 176.060 176.117 -0.090 0.000 0.987 418 I CA -0.981 60.289 61.300 -0.050 0.000 1.225 418 I CB 1.769 39.740 38.000 -0.048 0.000 1.366 418 I HN -0.256 nan 8.210 nan 0.000 0.466 419 V N 7.000 126.821 119.914 -0.155 0.000 2.417 419 V HA 0.499 4.602 4.120 -0.029 0.000 0.291 419 V C 0.093 175.942 176.094 -0.407 0.000 1.024 419 V CA -0.641 61.488 62.300 -0.284 0.000 0.861 419 V CB 2.122 33.727 31.823 -0.363 0.000 0.985 419 V HN 0.590 nan 8.190 nan 0.000 0.436 420 V N 3.095 122.657 119.914 -0.587 0.000 2.960 420 V HA 0.773 4.875 4.120 -0.029 0.000 0.315 420 V C -0.585 174.969 176.094 -0.901 0.000 1.087 420 V CA -0.932 60.943 62.300 -0.707 0.000 0.982 420 V CB 2.078 33.530 31.823 -0.619 0.000 1.039 420 V HN 0.885 nan 8.190 nan 0.000 0.437 421 M N 3.524 122.569 119.600 -0.925 0.000 2.383 421 M HA 0.668 5.130 4.480 -0.029 0.000 0.325 421 M C -0.783 175.176 176.300 -0.568 0.000 1.092 421 M CA -0.651 54.181 55.300 -0.780 0.000 0.961 421 M CB 1.681 33.692 32.600 -0.982 0.000 1.672 421 M HN 0.968 nan 8.290 nan 0.000 0.438 422 R N 5.381 125.748 120.500 -0.222 0.000 2.575 422 R HA 0.660 4.982 4.340 -0.029 0.000 0.293 422 R C -2.051 174.240 176.300 -0.015 0.000 0.983 422 R CA -0.492 55.583 56.100 -0.043 0.000 0.887 422 R CB 1.423 31.807 30.300 0.140 0.000 1.184 422 R HN 0.850 nan 8.270 nan 0.000 0.445 423 I N 4.782 125.344 120.570 -0.012 0.000 2.389 423 I HA 0.298 4.451 4.170 -0.029 0.000 0.288 423 I C -0.375 175.673 176.117 -0.116 0.000 0.999 423 I CA -0.992 60.270 61.300 -0.062 0.000 1.129 423 I CB 1.949 39.940 38.000 -0.015 0.000 1.288 423 I HN 0.514 nan 8.210 nan 0.000 0.444 424 M N 6.701 126.173 119.600 -0.213 0.000 2.209 424 M HA 0.351 4.814 4.480 -0.029 0.000 0.355 424 M C -1.027 175.141 176.300 -0.220 0.000 1.171 424 M CA -0.015 55.136 55.300 -0.249 0.000 1.069 424 M CB 0.738 33.103 32.600 -0.391 0.000 1.622 424 M HN 0.598 nan 8.290 nan 0.000 0.459 425 C N 6.204 125.468 119.300 -0.060 0.000 2.248 425 C HA 0.550 4.992 4.460 -0.029 0.000 0.320 425 C C 0.312 175.397 174.990 0.159 0.000 1.065 425 C CA -0.897 58.180 59.018 0.099 0.000 1.558 425 C CB -1.112 26.747 27.740 0.198 0.000 1.787 425 C HN 0.857 nan 8.230 nan 0.000 0.426 426 R N 0.799 121.366 120.500 0.113 0.000 2.549 426 R HA 0.518 4.841 4.340 -0.029 0.000 0.259 426 R C 0.485 176.892 176.300 0.178 0.000 1.095 426 R CA -0.839 55.334 56.100 0.122 0.000 1.148 426 R CB 0.820 31.107 30.300 -0.022 0.000 1.181 426 R HN 0.610 nan 8.270 nan 0.000 0.571 427 R N 0.212 120.800 120.500 0.146 0.000 2.585 427 R HA 0.028 4.351 4.340 -0.029 0.000 0.275 427 R C 0.295 176.662 176.300 0.112 0.000 1.018 427 R CA 1.443 57.618 56.100 0.124 0.000 1.072 427 R CB -0.010 30.372 30.300 0.137 0.000 0.953 427 R HN 0.884 nan 8.270 nan 0.000 0.419 428 G N 3.324 112.126 108.800 0.002 0.000 2.159 428 G HA2 -0.262 3.680 3.960 -0.029 0.000 0.227 428 G HA3 -0.262 3.680 3.960 -0.029 0.000 0.227 428 G C -0.378 174.606 174.900 0.140 0.000 0.986 428 G CA 0.050 45.088 45.100 -0.104 0.000 0.651 428 G HN 0.586 nan 8.290 nan 0.000 0.523 429 F N 3.554 123.542 119.950 0.064 0.000 2.438 429 F HA 0.442 4.951 4.527 -0.031 0.000 0.315 429 F C 0.771 176.654 175.800 0.138 0.000 1.258 429 F CA -1.689 56.444 58.000 0.221 0.000 1.180 429 F CB 0.060 39.168 39.000 0.180 0.000 1.412 429 F HN 0.310 nan 8.300 nan 0.000 0.544 430 E N 1.502 121.680 120.200 -0.037 0.000 2.408 430 E HA -0.076 4.256 4.350 -0.029 0.000 0.259 430 E C 1.253 177.714 176.600 -0.232 0.000 1.110 430 E CA -0.293 56.029 56.400 -0.130 0.000 0.929 430 E CB 0.712 30.339 29.700 -0.122 0.000 0.971 430 E HN 0.560 nan 8.360 nan 0.000 0.438 431 M N 1.620 121.090 119.600 -0.218 0.000 2.113 431 M HA -0.276 4.187 4.480 -0.029 0.000 0.255 431 M C 1.576 177.726 176.300 -0.251 0.000 1.073 431 M CA 2.691 57.820 55.300 -0.285 0.000 1.091 431 M CB -0.791 31.642 32.600 -0.278 0.000 1.309 431 M HN 0.811 nan 8.290 nan 0.000 0.407 432 D N -1.372 118.939 120.400 -0.148 0.000 2.123 432 D HA -0.212 4.410 4.640 -0.029 0.000 0.196 432 D C 1.754 178.070 176.300 0.026 0.000 0.992 432 D CA 1.308 55.268 54.000 -0.066 0.000 0.833 432 D CB -0.214 40.566 40.800 -0.033 0.000 0.954 432 D HN 0.411 nan 8.370 nan 0.000 0.455 433 F N 0.896 120.740 119.950 -0.177 0.000 2.146 433 F HA 0.102 4.615 4.527 -0.024 0.000 0.298 433 F C 2.137 177.827 175.800 -0.184 0.000 1.096 433 F CA 1.242 59.185 58.000 -0.095 0.000 1.275 433 F CB -0.765 38.190 39.000 -0.074 0.000 1.008 433 F HN 0.028 nan 8.300 nan 0.000 0.480 434 A N -0.398 122.074 122.820 -0.580 0.000 2.015 434 A HA -0.163 4.140 4.320 -0.029 0.000 0.219 434 A C 2.224 179.670 177.584 -0.230 0.000 1.163 434 A CA 1.468 53.078 52.037 -0.711 0.000 0.646 434 A CB -0.779 17.741 19.000 -0.801 0.000 0.806 434 A HN 0.427 nan 8.150 nan 0.000 0.448 435 E N 0.461 120.590 120.200 -0.117 0.000 2.204 435 E HA -0.115 4.218 4.350 -0.029 0.000 0.194 435 E C 1.811 178.422 176.600 0.019 0.000 0.989 435 E CA 0.783 57.196 56.400 0.020 0.000 0.824 435 E CB -0.224 29.472 29.700 -0.008 0.000 0.756 435 E HN 0.668 nan 8.360 nan 0.000 0.477 436 L N 0.405 121.641 121.223 0.022 0.000 2.109 436 L HA -0.165 4.158 4.340 -0.029 0.000 0.207 436 L C 2.731 179.641 176.870 0.066 0.000 1.086 436 L CA 0.613 55.521 54.840 0.114 0.000 0.760 436 L CB -0.451 41.758 42.059 0.251 0.000 0.910 436 L HN 0.192 nan 8.230 nan 0.000 0.437 437 L N -0.034 121.069 121.223 -0.200 0.000 2.046 437 L HA -0.218 4.104 4.340 -0.029 0.000 0.208 437 L C 2.328 179.056 176.870 -0.237 0.000 1.077 437 L CA 1.612 56.093 54.840 -0.598 0.000 0.747 437 L CB -0.545 40.956 42.059 -0.929 0.000 0.896 437 L HN 0.103 nan 8.230 nan 0.000 0.432 438 L N -0.150 120.998 121.223 -0.126 0.000 2.079 438 L HA -0.213 4.109 4.340 -0.029 0.000 0.210 438 L C 2.390 179.274 176.870 0.022 0.000 1.081 438 L CA 1.796 56.599 54.840 -0.061 0.000 0.752 438 L CB -0.720 41.309 42.059 -0.051 0.000 0.896 438 L HN 0.441 nan 8.230 nan 0.000 0.433 439 E N -0.734 119.489 120.200 0.038 0.000 2.077 439 E HA -0.211 4.122 4.350 -0.029 0.000 0.193 439 E C 1.664 178.316 176.600 0.087 0.000 0.989 439 E CA 1.337 57.779 56.400 0.069 0.000 0.800 439 E CB -0.128 29.621 29.700 0.082 0.000 0.746 439 E HN 0.559 nan 8.360 nan 0.000 0.452 440 D N -0.220 120.237 120.400 0.096 0.000 2.224 440 D HA -0.134 4.489 4.640 -0.029 0.000 0.205 440 D C 1.598 177.934 176.300 0.059 0.000 0.965 440 D CA 0.680 54.742 54.000 0.102 0.000 0.852 440 D CB -0.200 40.722 40.800 0.202 0.000 0.947 440 D HN 0.183 nan 8.370 nan 0.000 0.494 441 Y N 1.937 122.196 120.300 -0.069 0.000 2.163 441 Y HA -0.154 4.379 4.550 -0.029 0.000 0.288 441 Y C 2.071 177.950 175.900 -0.036 0.000 1.136 441 Y CA 1.520 59.577 58.100 -0.072 0.000 1.147 441 Y CB 0.090 38.492 38.460 -0.096 0.000 0.987 441 Y HN -0.182 nan 8.280 nan 0.000 0.509 442 K N -0.339 120.203 120.400 0.236 0.000 2.057 442 K HA -0.163 4.140 4.320 -0.029 0.000 0.207 442 K C 2.316 178.967 176.600 0.084 0.000 1.049 442 K CA 1.208 57.590 56.287 0.158 0.000 0.931 442 K CB -0.396 32.168 32.500 0.108 0.000 0.714 442 K HN 0.366 nan 8.250 nan 0.000 0.440 443 A N 1.030 123.890 122.820 0.066 0.000 1.902 443 A HA -0.143 4.159 4.320 -0.029 0.000 0.217 443 A C 2.205 179.810 177.584 0.036 0.000 1.181 443 A CA 1.791 53.861 52.037 0.055 0.000 0.623 443 A CB -0.478 18.552 19.000 0.051 0.000 0.818 443 A HN 0.173 nan 8.150 nan 0.000 0.443 444 S N 0.003 115.683 115.700 -0.033 0.000 2.368 444 S HA -0.078 4.375 4.470 -0.029 0.000 0.225 444 S C 1.835 176.381 174.600 -0.090 0.000 1.030 444 S CA 1.380 59.525 58.200 -0.092 0.000 0.999 444 S CB -0.460 62.608 63.200 -0.221 0.000 0.844 444 S HN 0.511 nan 8.310 nan 0.000 0.459 445 L N 1.190 122.329 121.223 -0.141 0.000 2.046 445 L HA -0.147 4.175 4.340 -0.029 0.000 0.208 445 L C 2.564 179.439 176.870 0.008 0.000 1.077 445 L CA 1.328 56.091 54.840 -0.128 0.000 0.747 445 L CB -0.527 41.517 42.059 -0.026 0.000 0.896 445 L HN 0.238 nan 8.230 nan 0.000 0.432 446 K N 0.029 120.461 120.400 0.054 0.000 2.103 446 K HA -0.264 4.039 4.320 -0.029 0.000 0.207 446 K C 2.078 178.745 176.600 0.110 0.000 1.048 446 K CA 1.661 57.997 56.287 0.081 0.000 0.930 446 K CB -0.666 31.885 32.500 0.085 0.000 0.716 446 K HN 0.253 nan 8.250 nan 0.000 0.444 447 Y N 0.548 120.851 120.300 0.005 0.000 2.200 447 Y HA -0.044 4.489 4.550 -0.028 0.000 0.290 447 Y C 1.633 177.575 175.900 0.071 0.000 1.137 447 Y CA 1.710 59.814 58.100 0.006 0.000 1.163 447 Y CB -0.037 38.358 38.460 -0.109 0.000 0.988 447 Y HN 0.008 nan 8.280 nan 0.000 0.518 448 L N -1.020 120.285 121.223 0.138 0.000 2.191 448 L HA -0.199 4.123 4.340 -0.029 0.000 0.212 448 L C 2.691 179.616 176.870 0.092 0.000 1.103 448 L CA 1.516 56.420 54.840 0.106 0.000 0.769 448 L CB -0.650 41.438 42.059 0.049 0.000 0.908 448 L HN 0.199 nan 8.230 nan 0.000 0.438 449 S N -0.552 115.196 115.700 0.079 0.000 2.428 449 S HA -0.124 4.329 4.470 -0.029 0.000 0.230 449 S C 1.225 175.832 174.600 0.012 0.000 1.014 449 S CA 1.090 59.332 58.200 0.069 0.000 0.957 449 S CB -0.061 63.181 63.200 0.070 0.000 0.784 449 S HN 0.391 nan 8.310 nan 0.000 0.499 450 D N -0.103 120.296 120.400 -0.003 0.000 2.369 450 D HA 0.199 4.822 4.640 -0.029 0.000 0.211 450 D C -0.494 175.587 176.300 -0.366 0.000 1.077 450 D CA 0.276 54.209 54.000 -0.112 0.000 0.842 450 D CB 0.278 41.039 40.800 -0.065 0.000 0.947 450 D HN 0.427 nan 8.370 nan 0.000 0.509 451 H N -0.618 118.300 119.070 -0.254 0.000 2.597 451 H HA 0.315 4.854 4.556 -0.028 0.000 0.225 451 H C -2.186 173.084 175.328 -0.095 0.000 1.422 451 H CA -1.318 54.586 56.048 -0.241 0.000 1.335 451 H CB 0.270 29.736 29.762 -0.493 0.000 1.783 451 H HN -0.033 nan 8.280 nan 0.000 0.513 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.120 63.100 0.033 0.000 0.800 452 P CB 0.000 31.705 31.700 0.009 0.000 0.726