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 3ivs_1_B DATA FIRST_RESID 24 DATA SEQUENCE NPSDFLSRVN NFSIIESTLR EGEQFANAFF DTEKKIQIAK ALDNFGVDYI DATA SEQUENCE ELTSPVASEQ SRQDCEAICK LGLKCKILTH IRCHXDDARV AVETGVDGVD DATA SEQUENCE VVIGTXXXXX XXXXXXXXTY IIDSATEVIN FVKSKGIEVR FSSEDSFRSD DATA SEQUENCE LVDLLSLYKA VDKIGVNRVG IADTVGCATP RQVYDLIRTL RGVVSCDIEC DATA SEQUENCE HFHNDTGXAI ANAYCALEAG ATHIDTSILG IGERNGITPL GALLARXYVT DATA SEQUENCE DREYITHKYK LNQLRELENL VADAVEVQIP FNNYITGXCA FTHKAGIHAK DATA SEQUENCE AILANPSTYE ILKPEDFGXS RYVHVGSRLT GWNAIKSRAE QLNLHLXXXQ DATA SEQUENCE AKELTVRIKK LXXXXXXAXD DVDRVLREYH A 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.550 175.510 0.067 0.000 1.280 24 N CA 0.000 53.079 53.050 0.048 0.000 0.885 24 N CB 0.000 38.516 38.487 0.048 0.000 1.341 25 P HA -0.183 nan 4.420 nan 0.000 0.217 25 P C 1.865 179.236 177.300 0.118 0.000 1.148 25 P CA 2.345 65.483 63.100 0.063 0.000 0.828 25 P CB 0.197 31.913 31.700 0.026 0.000 0.783 26 S N -1.337 114.431 115.700 0.113 0.000 2.481 26 S HA -0.125 4.347 4.470 0.003 0.000 0.231 26 S C 1.583 176.271 174.600 0.147 0.000 0.996 26 S CA 0.938 59.222 58.200 0.139 0.000 0.942 26 S CB -0.944 62.351 63.200 0.158 0.000 0.768 26 S HN 0.052 nan 8.310 nan 0.000 0.520 27 D N 0.888 121.365 120.400 0.129 0.000 2.263 27 D HA -0.012 4.630 4.640 0.003 0.000 0.208 27 D C 1.245 177.610 176.300 0.109 0.000 0.971 27 D CA 0.516 54.576 54.000 0.101 0.000 0.867 27 D CB -0.463 40.386 40.800 0.082 0.000 0.929 27 D HN 0.520 nan 8.370 nan 0.000 0.492 28 F N 0.841 120.800 119.950 0.016 0.000 2.269 28 F HA -0.079 4.449 4.527 0.003 0.000 0.301 28 F C 1.840 177.643 175.800 0.005 0.000 1.082 28 F CA 0.961 58.966 58.000 0.007 0.000 1.360 28 F CB 0.035 39.039 39.000 0.007 0.000 1.041 28 F HN -0.093 nan 8.300 nan 0.000 0.512 29 L N -0.946 120.323 121.223 0.077 0.000 2.509 29 L HA 0.064 4.405 4.340 0.003 0.000 0.222 29 L C 1.279 178.114 176.870 -0.059 0.000 1.123 29 L CA 0.029 54.868 54.840 -0.002 0.000 0.856 29 L CB -0.552 41.544 42.059 0.060 0.000 0.985 29 L HN -0.031 nan 8.230 nan 0.000 0.456 30 S N 0.581 116.250 115.700 -0.051 0.000 2.549 30 S HA 0.090 4.562 4.470 0.003 0.000 0.283 30 S C 1.019 175.563 174.600 -0.092 0.000 1.320 30 S CA -0.367 57.799 58.200 -0.058 0.000 1.058 30 S CB 0.441 63.614 63.200 -0.045 0.000 0.882 30 S HN 0.201 nan 8.310 nan 0.000 0.498 31 R N 3.690 124.141 120.500 -0.080 0.000 2.552 31 R HA 0.118 4.459 4.340 0.003 0.000 0.314 31 R C 1.568 177.868 176.300 0.000 0.000 1.041 31 R CA 0.333 56.409 56.100 -0.039 0.000 1.076 31 R CB -0.848 29.459 30.300 0.012 0.000 1.290 31 R HN 0.685 nan 8.270 nan 0.000 0.563 32 V N -0.515 119.355 119.914 -0.073 0.000 2.594 32 V HA -0.177 3.944 4.120 0.003 0.000 0.253 32 V C 0.841 177.036 176.094 0.167 0.000 1.069 32 V CA 1.841 64.114 62.300 -0.045 0.000 1.082 32 V CB -0.646 31.109 31.823 -0.113 0.000 0.680 32 V HN 0.282 nan 8.190 nan 0.000 0.469 33 N N 0.037 118.735 118.700 -0.002 0.000 2.401 33 N HA 0.241 4.983 4.740 0.003 0.000 0.264 33 N C -0.282 174.740 175.510 -0.814 0.000 1.238 33 N CA -0.131 52.732 53.050 -0.312 0.000 0.889 33 N CB -0.061 38.257 38.487 -0.282 0.000 1.196 33 N HN 0.518 nan 8.380 nan 0.000 0.511 34 N N 0.492 119.041 118.700 -0.251 0.000 2.946 34 N HA 0.188 4.930 4.740 0.003 0.000 0.213 34 N C -1.868 173.719 175.510 0.128 0.000 1.440 34 N CA -0.644 52.289 53.050 -0.195 0.000 0.745 34 N CB 0.058 38.430 38.487 -0.193 0.000 1.471 34 N HN 0.286 nan 8.380 nan 0.000 0.569 35 F N -1.090 118.918 119.950 0.096 0.000 2.715 35 F HA 0.829 5.358 4.527 0.002 0.000 0.318 35 F C -0.844 175.015 175.800 0.099 0.000 1.141 35 F CA -0.851 57.184 58.000 0.059 0.000 0.950 35 F CB 1.082 40.126 39.000 0.073 0.000 1.374 35 F HN -0.077 nan 8.300 nan 0.000 0.477 36 S N 1.204 116.938 115.700 0.057 0.000 2.513 36 S HA 0.664 5.135 4.470 0.003 0.000 0.299 36 S C -0.799 173.968 174.600 0.278 0.000 1.087 36 S CA -0.659 57.561 58.200 0.034 0.000 1.012 36 S CB 1.588 64.756 63.200 -0.054 0.000 1.044 36 S HN 0.559 nan 8.310 nan 0.000 0.485 37 I N 2.686 123.448 120.570 0.319 0.000 2.353 37 I HA 0.354 4.526 4.170 0.003 0.000 0.293 37 I C -0.618 175.713 176.117 0.357 0.000 0.992 37 I CA -0.399 61.109 61.300 0.347 0.000 1.268 37 I CB 0.895 39.075 38.000 0.299 0.000 1.387 37 I HN 0.468 nan 8.210 nan 0.000 0.478 38 I N 6.274 127.010 120.570 0.277 0.000 2.307 38 I HA 0.170 4.341 4.170 0.003 0.000 0.287 38 I C 0.312 176.536 176.117 0.178 0.000 1.054 38 I CA -0.431 61.010 61.300 0.235 0.000 1.218 38 I CB 0.546 38.614 38.000 0.114 0.000 1.398 38 I HN 0.487 nan 8.210 nan 0.000 0.475 39 E N 4.010 124.318 120.200 0.179 0.000 2.259 39 E HA 0.123 4.475 4.350 0.003 0.000 0.281 39 E C 0.130 176.785 176.600 0.092 0.000 1.037 39 E CA 0.218 56.687 56.400 0.115 0.000 0.854 39 E CB 1.563 31.322 29.700 0.099 0.000 1.051 39 E HN 0.475 nan 8.360 nan 0.000 0.409 40 S N 2.492 118.234 115.700 0.069 0.000 2.754 40 S HA 0.068 4.539 4.470 0.003 0.000 0.247 40 S C 1.043 175.683 174.600 0.068 0.000 1.031 40 S CA -0.130 58.115 58.200 0.074 0.000 1.014 40 S CB 0.247 63.504 63.200 0.095 0.000 0.918 40 S HN 0.453 nan 8.310 nan 0.000 0.519 41 T N 2.046 116.626 114.554 0.044 0.000 2.803 41 T HA -0.017 4.335 4.350 0.003 0.000 0.269 41 T C 1.173 175.951 174.700 0.130 0.000 1.052 41 T CA 1.149 63.282 62.100 0.056 0.000 1.136 41 T CB -0.176 68.680 68.868 -0.021 0.000 0.864 41 T HN 0.419 nan 8.240 nan 0.000 0.467 42 L N -0.132 121.143 121.223 0.086 0.000 2.653 42 L HA 0.356 4.697 4.340 0.003 0.000 0.231 42 L C 2.146 179.100 176.870 0.139 0.000 1.153 42 L CA -0.016 54.897 54.840 0.122 0.000 0.933 42 L CB -0.048 42.039 42.059 0.045 0.000 1.175 42 L HN 0.087 nan 8.230 nan 0.000 0.473 43 R N 0.153 120.724 120.500 0.118 0.000 3.255 43 R HA 0.004 4.345 4.340 0.003 0.000 0.151 43 R C 1.843 178.193 176.300 0.083 0.000 1.600 43 R CA 0.343 56.500 56.100 0.096 0.000 1.255 43 R CB 0.052 30.379 30.300 0.046 0.000 1.317 43 R HN 0.012 nan 8.270 nan 0.000 0.467 44 E N 0.452 120.699 120.200 0.080 0.000 2.070 44 E HA -0.110 4.241 4.350 0.003 0.000 0.197 44 E C 1.636 178.304 176.600 0.114 0.000 1.004 44 E CA 2.200 58.666 56.400 0.110 0.000 0.805 44 E CB -0.747 29.040 29.700 0.145 0.000 0.744 44 E HN 0.561 nan 8.360 nan 0.000 0.451 45 G N 0.356 109.230 108.800 0.124 0.000 2.450 45 G HA2 -0.287 3.675 3.960 0.003 0.000 0.220 45 G HA3 -0.287 3.675 3.960 0.003 0.000 0.220 45 G C 1.276 176.257 174.900 0.136 0.000 1.130 45 G CA 0.830 46.023 45.100 0.155 0.000 0.760 45 G HN 0.352 nan 8.290 nan 0.000 0.557 46 E N 0.211 120.481 120.200 0.118 0.000 2.333 46 E HA -0.111 4.241 4.350 0.003 0.000 0.198 46 E C 2.285 178.831 176.600 -0.090 0.000 1.007 46 E CA 0.555 56.938 56.400 -0.028 0.000 0.845 46 E CB -0.049 29.678 29.700 0.045 0.000 0.766 46 E HN 0.600 nan 8.360 nan 0.000 0.507 47 Q N -0.121 119.681 119.800 0.004 0.000 2.444 47 Q HA 0.009 4.350 4.340 0.003 0.000 0.206 47 Q C 0.264 176.270 176.000 0.010 0.000 0.948 47 Q CA -0.241 55.562 55.803 -0.001 0.000 0.946 47 Q CB 0.015 28.788 28.738 0.060 0.000 1.027 47 Q HN 0.110 nan 8.270 nan 0.000 0.513 48 F N 0.938 120.810 119.950 -0.131 0.000 2.572 48 F HA 0.045 4.573 4.527 0.002 0.000 0.370 48 F C 1.273 176.959 175.800 -0.191 0.000 1.103 48 F CA -0.125 57.798 58.000 -0.129 0.000 1.286 48 F CB 0.662 39.585 39.000 -0.127 0.000 1.105 48 F HN -0.010 nan 8.300 nan 0.000 0.583 49 A N 4.062 126.324 122.820 -0.930 0.000 1.986 49 A HA -0.279 4.043 4.320 0.003 0.000 0.220 49 A C 1.704 178.978 177.584 -0.516 0.000 1.171 49 A CA 2.146 53.795 52.037 -0.646 0.000 0.640 49 A CB -0.632 18.020 19.000 -0.580 0.000 0.811 49 A HN 0.763 nan 8.150 nan 0.000 0.451 50 N N -1.132 117.168 118.700 -0.667 0.000 2.275 50 N HA 0.382 5.124 4.740 0.003 0.000 0.236 50 N C -0.433 175.030 175.510 -0.078 0.000 1.154 50 N CA 0.553 53.535 53.050 -0.114 0.000 0.866 50 N CB 0.296 38.803 38.487 0.034 0.000 1.093 50 N HN 0.348 nan 8.380 nan 0.000 0.515 51 A N 0.408 122.947 122.820 -0.467 0.000 2.252 51 A HA 0.571 4.892 4.320 0.003 0.000 0.309 51 A C -1.003 175.855 177.584 -1.210 0.000 1.285 51 A CA -0.255 51.339 52.037 -0.739 0.000 0.900 51 A CB -0.220 18.347 19.000 -0.722 0.000 1.157 51 A HN 0.251 nan 8.150 nan 0.000 0.536 52 F N 2.938 122.643 119.950 -0.408 0.000 2.566 52 F HA 0.313 4.841 4.527 0.003 0.000 0.347 52 F C -0.712 175.048 175.800 -0.066 0.000 1.515 52 F CA -0.747 57.142 58.000 -0.186 0.000 1.103 52 F CB 0.282 39.234 39.000 -0.080 0.000 1.385 52 F HN 0.447 nan 8.300 nan 0.000 0.560 53 F N 1.654 121.672 119.950 0.113 0.000 2.578 53 F HA 0.188 4.716 4.527 0.002 0.000 0.376 53 F C 0.992 176.847 175.800 0.093 0.000 1.085 53 F CA -1.104 56.949 58.000 0.089 0.000 1.260 53 F CB 0.080 39.111 39.000 0.050 0.000 1.095 53 F HN 0.276 nan 8.300 nan 0.000 0.573 54 D N 0.093 120.659 120.400 0.277 0.000 2.432 54 D HA 0.202 4.844 4.640 0.003 0.000 0.258 54 D C 1.000 177.381 176.300 0.135 0.000 1.146 54 D CA -0.592 53.511 54.000 0.173 0.000 1.015 54 D CB 0.024 40.901 40.800 0.127 0.000 1.107 54 D HN 0.421 nan 8.370 nan 0.000 0.529 55 T N -0.877 113.734 114.554 0.094 0.000 2.665 55 T HA -0.206 4.146 4.350 0.003 0.000 0.268 55 T C 1.990 176.717 174.700 0.045 0.000 1.035 55 T CA 2.812 64.951 62.100 0.065 0.000 1.151 55 T CB -0.943 67.956 68.868 0.051 0.000 0.862 55 T HN 0.689 nan 8.240 nan 0.000 0.438 56 E N 1.715 121.942 120.200 0.045 0.000 2.085 56 E HA -0.204 4.147 4.350 0.003 0.000 0.194 56 E C 1.962 178.570 176.600 0.014 0.000 0.994 56 E CA 1.908 58.326 56.400 0.029 0.000 0.801 56 E CB -0.650 29.070 29.700 0.034 0.000 0.743 56 E HN 0.497 nan 8.360 nan 0.000 0.453 57 K N 0.496 120.913 120.400 0.029 0.000 2.057 57 K HA -0.029 4.293 4.320 0.003 0.000 0.206 57 K C 2.214 178.737 176.600 -0.128 0.000 1.050 57 K CA 1.665 57.943 56.287 -0.016 0.000 0.935 57 K CB -0.082 32.462 32.500 0.074 0.000 0.715 57 K HN 0.357 nan 8.250 nan 0.000 0.439 58 K N 0.046 120.387 120.400 -0.098 0.000 2.063 58 K HA -0.087 4.235 4.320 0.003 0.000 0.208 58 K C 2.076 178.619 176.600 -0.095 0.000 1.048 58 K CA 1.700 57.902 56.287 -0.141 0.000 0.928 58 K CB -0.214 32.271 32.500 -0.026 0.000 0.713 58 K HN 0.164 nan 8.250 nan 0.000 0.442 59 I N 1.145 121.687 120.570 -0.046 0.000 2.252 59 I HA -0.293 3.878 4.170 0.003 0.000 0.245 59 I C 2.484 178.576 176.117 -0.041 0.000 1.102 59 I CA 1.276 62.558 61.300 -0.030 0.000 1.385 59 I CB -0.214 37.782 38.000 -0.008 0.000 1.064 59 I HN 0.246 nan 8.210 nan 0.000 0.414 60 Q N 0.532 120.302 119.800 -0.051 0.000 2.096 60 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 60 Q C 2.360 178.313 176.000 -0.078 0.000 0.982 60 Q CA 1.606 57.377 55.803 -0.054 0.000 0.850 60 Q CB -0.079 28.628 28.738 -0.052 0.000 0.901 60 Q HN 0.547 nan 8.270 nan 0.000 0.422 61 I N 0.276 120.768 120.570 -0.130 0.000 2.252 61 I HA -0.250 3.922 4.170 0.003 0.000 0.245 61 I C 2.425 178.484 176.117 -0.096 0.000 1.102 61 I CA 0.893 62.099 61.300 -0.158 0.000 1.385 61 I CB -0.390 37.432 38.000 -0.297 0.000 1.064 61 I HN 0.139 nan 8.210 nan 0.000 0.414 62 A N 0.900 123.676 122.820 -0.075 0.000 1.877 62 A HA -0.236 4.085 4.320 0.003 0.000 0.216 62 A C 2.324 179.902 177.584 -0.010 0.000 1.186 62 A CA 1.738 53.757 52.037 -0.031 0.000 0.620 62 A CB -0.488 18.502 19.000 -0.017 0.000 0.822 62 A HN 0.303 nan 8.150 nan 0.000 0.443 63 K N -0.429 119.961 120.400 -0.015 0.000 2.032 63 K HA -0.091 4.231 4.320 0.003 0.000 0.209 63 K C 2.304 178.909 176.600 0.008 0.000 1.048 63 K CA 1.230 57.515 56.287 -0.004 0.000 0.927 63 K CB -0.337 32.157 32.500 -0.010 0.000 0.712 63 K HN 0.446 nan 8.250 nan 0.000 0.441 64 A N 1.155 123.973 122.820 -0.004 0.000 1.930 64 A HA -0.112 4.210 4.320 0.003 0.000 0.217 64 A C 2.091 179.710 177.584 0.058 0.000 1.175 64 A CA 1.177 53.221 52.037 0.013 0.000 0.627 64 A CB -0.521 18.464 19.000 -0.024 0.000 0.815 64 A HN 0.164 nan 8.150 nan 0.000 0.443 65 L N -0.778 120.466 121.223 0.035 0.000 2.093 65 L HA -0.168 4.173 4.340 0.003 0.000 0.208 65 L C 2.372 179.333 176.870 0.153 0.000 1.085 65 L CA 1.634 56.526 54.840 0.086 0.000 0.755 65 L CB -0.404 41.677 42.059 0.037 0.000 0.904 65 L HN 0.424 nan 8.230 nan 0.000 0.435 66 D N 0.040 120.493 120.400 0.088 0.000 2.117 66 D HA -0.231 4.411 4.640 0.003 0.000 0.198 66 D C 1.906 178.246 176.300 0.066 0.000 0.982 66 D CA 1.324 55.362 54.000 0.065 0.000 0.828 66 D CB 0.009 40.825 40.800 0.028 0.000 0.967 66 D HN 0.132 nan 8.370 nan 0.000 0.464 67 N N -0.992 117.752 118.700 0.073 0.000 2.120 67 N HA -0.182 4.559 4.740 0.003 0.000 0.188 67 N C 1.635 177.205 175.510 0.099 0.000 1.024 67 N CA 0.946 54.033 53.050 0.062 0.000 0.852 67 N CB -0.550 37.970 38.487 0.054 0.000 1.003 67 N HN 0.194 nan 8.380 nan 0.000 0.424 68 F N -0.195 119.768 119.950 0.021 0.000 2.202 68 F HA 0.047 4.576 4.527 0.003 0.000 0.301 68 F C 1.611 177.480 175.800 0.115 0.000 1.082 68 F CA 1.753 59.791 58.000 0.062 0.000 1.313 68 F CB -0.178 38.861 39.000 0.064 0.000 1.024 68 F HN 0.199 nan 8.300 nan 0.000 0.495 69 G N -0.009 108.867 108.800 0.125 0.000 2.164 69 G HA2 -0.136 3.826 3.960 0.003 0.000 0.154 69 G HA3 -0.136 3.826 3.960 0.003 0.000 0.154 69 G C -0.018 174.933 174.900 0.086 0.000 1.014 69 G CA -0.114 44.968 45.100 -0.030 0.000 0.683 69 G HN 0.811 nan 8.290 nan 0.000 0.500 70 V N -1.582 118.516 119.914 0.307 0.000 2.740 70 V HA 0.422 4.543 4.120 0.003 0.000 0.303 70 V C 1.147 177.310 176.094 0.116 0.000 1.054 70 V CA 0.715 63.205 62.300 0.318 0.000 1.106 70 V CB 1.165 33.173 31.823 0.308 0.000 0.957 70 V HN 0.126 nan 8.190 nan 0.000 0.486 71 D N 1.940 122.390 120.400 0.084 0.000 2.234 71 D HA 0.069 4.710 4.640 0.003 0.000 0.205 71 D C -0.122 175.966 176.300 -0.354 0.000 0.962 71 D CA 1.763 55.663 54.000 -0.166 0.000 0.855 71 D CB 0.154 40.824 40.800 -0.218 0.000 0.951 71 D HN 0.768 nan 8.370 nan 0.000 0.500 72 Y N -0.761 119.609 120.300 0.116 0.000 2.553 72 Y HA 0.505 5.057 4.550 0.003 0.000 0.347 72 Y C -0.236 175.725 175.900 0.102 0.000 1.019 72 Y CA -0.920 57.247 58.100 0.112 0.000 1.032 72 Y CB 2.186 40.732 38.460 0.142 0.000 1.284 72 Y HN -0.345 nan 8.280 nan 0.000 0.466 73 I N 1.710 122.430 120.570 0.250 0.000 2.466 73 I HA 0.298 4.470 4.170 0.003 0.000 0.289 73 I C -0.901 175.309 176.117 0.154 0.000 1.026 73 I CA -0.627 60.771 61.300 0.163 0.000 1.078 73 I CB 2.175 40.237 38.000 0.103 0.000 1.249 73 I HN 0.643 nan 8.210 nan 0.000 0.429 74 E N 6.801 127.077 120.200 0.126 0.000 2.179 74 E HA 0.632 4.984 4.350 0.003 0.000 0.275 74 E C -1.555 175.109 176.600 0.106 0.000 0.945 74 E CA -0.601 55.866 56.400 0.112 0.000 0.792 74 E CB 1.501 31.251 29.700 0.083 0.000 1.125 74 E HN 0.455 nan 8.360 nan 0.000 0.397 75 L N 2.763 124.061 121.223 0.125 0.000 2.346 75 L HA 0.382 4.724 4.340 0.003 0.000 0.274 75 L C 0.093 177.078 176.870 0.190 0.000 1.007 75 L CA -1.136 53.781 54.840 0.129 0.000 0.818 75 L CB 1.934 44.053 42.059 0.100 0.000 1.284 75 L HN 0.585 nan 8.230 nan 0.000 0.424 76 T N 1.273 115.937 114.554 0.184 0.000 2.867 76 T HA -0.101 4.251 4.350 0.003 0.000 0.290 76 T C 0.647 175.425 174.700 0.129 0.000 1.025 76 T CA 0.355 62.594 62.100 0.232 0.000 1.146 76 T CB 0.276 69.239 68.868 0.158 0.000 1.024 76 T HN 0.645 nan 8.240 nan 0.000 0.519 77 S N 5.076 120.767 115.700 -0.015 0.000 2.810 77 S HA -0.025 4.447 4.470 0.003 0.000 0.329 77 S C -0.768 173.784 174.600 -0.081 0.000 1.231 77 S CA -1.136 56.903 58.200 -0.269 0.000 1.042 77 S CB 0.394 63.280 63.200 -0.523 0.000 0.756 77 S HN 0.514 nan 8.310 nan 0.000 0.504 78 P HA -0.024 nan 4.420 nan 0.000 0.230 78 P C 1.166 178.455 177.300 -0.018 0.000 1.158 78 P CA 0.552 63.643 63.100 -0.015 0.000 0.769 78 P CB -0.061 31.636 31.700 -0.005 0.000 0.807 79 V N 0.156 120.045 119.914 -0.042 0.000 3.041 79 V HA -0.078 4.043 4.120 0.003 0.000 0.260 79 V C 2.736 178.823 176.094 -0.012 0.000 1.105 79 V CA 1.387 63.671 62.300 -0.027 0.000 1.125 79 V CB -1.531 30.271 31.823 -0.036 0.000 0.730 79 V HN 0.091 nan 8.190 nan 0.000 0.479 80 A N 0.677 123.490 122.820 -0.012 0.000 1.908 80 A HA -0.025 4.297 4.320 0.003 0.000 0.218 80 A C 1.322 178.919 177.584 0.021 0.000 1.181 80 A CA 1.849 53.893 52.037 0.012 0.000 0.627 80 A CB -0.171 18.848 19.000 0.032 0.000 0.818 80 A HN 0.830 nan 8.150 nan 0.000 0.445 81 S N -3.496 112.218 115.700 0.023 0.000 2.627 81 S HA 0.371 4.843 4.470 0.003 0.000 0.268 81 S C 0.096 174.712 174.600 0.027 0.000 1.130 81 S CA 0.271 58.488 58.200 0.027 0.000 0.819 81 S CB 0.795 64.017 63.200 0.038 0.000 1.100 81 S HN 0.110 nan 8.310 nan 0.000 0.465 82 E N 0.921 121.137 120.200 0.027 0.000 2.110 82 E HA -0.169 4.183 4.350 0.003 0.000 0.193 82 E C 1.816 178.435 176.600 0.031 0.000 0.988 82 E CA 2.233 58.649 56.400 0.026 0.000 0.804 82 E CB -0.228 29.486 29.700 0.023 0.000 0.745 82 E HN 0.632 nan 8.360 nan 0.000 0.458 83 Q N -0.214 119.610 119.800 0.039 0.000 2.079 83 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 83 Q C 2.084 178.115 176.000 0.052 0.000 0.974 83 Q CA 1.813 57.645 55.803 0.048 0.000 0.840 83 Q CB -0.061 28.712 28.738 0.059 0.000 0.898 83 Q HN 0.314 nan 8.270 nan 0.000 0.430 84 S N 0.915 116.646 115.700 0.052 0.000 2.370 84 S HA -0.190 4.281 4.470 0.003 0.000 0.226 84 S C 1.851 176.475 174.600 0.040 0.000 1.033 84 S CA 1.368 59.599 58.200 0.052 0.000 1.011 84 S CB -0.401 62.828 63.200 0.048 0.000 0.852 84 S HN 0.381 nan 8.310 nan 0.000 0.457 85 R N 1.180 121.698 120.500 0.030 0.000 2.083 85 R HA -0.137 4.205 4.340 0.003 0.000 0.237 85 R C 2.501 178.818 176.300 0.028 0.000 1.137 85 R CA 1.644 57.759 56.100 0.024 0.000 0.951 85 R CB -0.295 30.016 30.300 0.018 0.000 0.851 85 R HN 0.502 nan 8.270 nan 0.000 0.434 86 Q N -0.094 119.724 119.800 0.031 0.000 2.084 86 Q HA -0.175 4.166 4.340 0.003 0.000 0.202 86 Q C 1.650 177.671 176.000 0.035 0.000 0.978 86 Q CA 1.707 57.529 55.803 0.031 0.000 0.844 86 Q CB -0.038 28.720 28.738 0.032 0.000 0.898 86 Q HN 0.405 nan 8.270 nan 0.000 0.426 87 D N -0.100 120.325 120.400 0.042 0.000 2.144 87 D HA -0.126 4.516 4.640 0.003 0.000 0.200 87 D C 1.891 178.217 176.300 0.042 0.000 0.978 87 D CA 0.582 54.609 54.000 0.046 0.000 0.833 87 D CB -0.502 40.334 40.800 0.061 0.000 0.961 87 D HN 0.231 nan 8.370 nan 0.000 0.470 88 C N 1.152 120.478 119.300 0.043 0.000 2.413 88 C HA -0.135 4.327 4.460 0.003 0.000 0.276 88 C C 2.487 177.498 174.990 0.035 0.000 1.236 88 C CA 0.950 59.992 59.018 0.041 0.000 1.735 88 C CB -0.825 26.937 27.740 0.038 0.000 2.031 88 C HN 0.336 nan 8.230 nan 0.000 0.474 89 E N 0.383 120.601 120.200 0.030 0.000 2.077 89 E HA -0.163 4.188 4.350 0.003 0.000 0.193 89 E C 2.389 179.003 176.600 0.024 0.000 0.989 89 E CA 1.388 57.804 56.400 0.026 0.000 0.800 89 E CB -0.318 29.396 29.700 0.024 0.000 0.746 89 E HN 0.741 nan 8.360 nan 0.000 0.452 90 A N 1.136 123.971 122.820 0.025 0.000 1.933 90 A HA -0.161 4.160 4.320 0.003 0.000 0.218 90 A C 2.160 179.757 177.584 0.020 0.000 1.175 90 A CA 1.056 53.107 52.037 0.022 0.000 0.628 90 A CB -0.519 18.495 19.000 0.023 0.000 0.814 90 A HN 0.140 nan 8.150 nan 0.000 0.444 91 I N -0.776 119.809 120.570 0.024 0.000 2.353 91 I HA -0.260 3.912 4.170 0.003 0.000 0.248 91 I C 2.135 178.266 176.117 0.023 0.000 1.119 91 I CA 0.784 62.097 61.300 0.022 0.000 1.417 91 I CB -0.319 37.697 38.000 0.027 0.000 1.078 91 I HN 0.341 nan 8.210 nan 0.000 0.421 92 C N 0.671 119.986 119.300 0.026 0.000 2.437 92 C HA -0.095 4.367 4.460 0.003 0.000 0.283 92 C C 2.329 177.330 174.990 0.017 0.000 1.424 92 C CA 0.671 59.704 59.018 0.024 0.000 1.782 92 C CB -1.185 26.571 27.740 0.027 0.000 1.833 92 C HN 0.381 nan 8.230 nan 0.000 0.532 93 K N 0.422 120.831 120.400 0.016 0.000 2.444 93 K HA 0.191 4.513 4.320 0.003 0.000 0.193 93 K C 1.343 177.948 176.600 0.009 0.000 1.024 93 K CA 0.209 56.503 56.287 0.012 0.000 1.077 93 K CB 0.031 32.538 32.500 0.012 0.000 0.833 93 K HN 0.523 nan 8.250 nan 0.000 0.517 94 L N -0.140 121.088 121.223 0.009 0.000 2.395 94 L HA 0.021 4.363 4.340 0.003 0.000 0.218 94 L C 1.126 177.998 176.870 0.002 0.000 1.130 94 L CA 0.599 55.442 54.840 0.005 0.000 0.826 94 L CB -0.343 41.720 42.059 0.005 0.000 0.941 94 L HN 0.385 nan 8.230 nan 0.000 0.451 95 G N 0.977 109.778 108.800 0.002 0.000 2.221 95 G HA2 -0.271 3.690 3.960 0.003 0.000 0.265 95 G HA3 -0.271 3.690 3.960 0.003 0.000 0.265 95 G C 0.210 175.107 174.900 -0.005 0.000 1.041 95 G CA -0.114 44.985 45.100 -0.002 0.000 0.807 95 G HN 0.227 nan 8.290 nan 0.000 0.502 96 L N -1.572 119.649 121.223 -0.003 0.000 2.473 96 L HA 0.492 4.834 4.340 0.003 0.000 0.268 96 L C 2.073 178.934 176.870 -0.016 0.000 1.215 96 L CA 0.369 55.206 54.840 -0.006 0.000 0.823 96 L CB -0.010 42.050 42.059 0.002 0.000 1.099 96 L HN 0.310 nan 8.230 nan 0.000 0.483 97 K N 1.296 121.682 120.400 -0.024 0.000 2.076 97 K HA -0.027 4.295 4.320 0.003 0.000 0.204 97 K C 0.942 177.506 176.600 -0.062 0.000 1.051 97 K CA 1.048 57.310 56.287 -0.042 0.000 0.949 97 K CB -1.034 31.437 32.500 -0.049 0.000 0.726 97 K HN 0.887 nan 8.250 nan 0.000 0.443 98 C N 1.326 120.593 119.300 -0.054 0.000 2.703 98 C HA 0.518 4.980 4.460 0.003 0.000 0.411 98 C C 0.355 175.301 174.990 -0.074 0.000 1.290 98 C CA -1.632 57.334 59.018 -0.085 0.000 2.054 98 C CB -0.491 27.234 27.740 -0.025 0.000 2.732 98 C HN 0.564 nan 8.230 nan 0.000 0.650 99 K N 1.843 122.159 120.400 -0.139 0.000 2.185 99 K HA 0.508 4.830 4.320 0.003 0.000 0.271 99 K C -0.144 176.516 176.600 0.099 0.000 1.013 99 K CA -0.242 56.030 56.287 -0.024 0.000 0.943 99 K CB 0.501 32.982 32.500 -0.032 0.000 0.998 99 K HN 0.522 nan 8.250 nan 0.000 0.468 100 I N 4.432 125.064 120.570 0.104 0.000 2.336 100 I HA 0.304 4.476 4.170 0.003 0.000 0.292 100 I C -0.100 176.097 176.117 0.134 0.000 0.991 100 I CA -0.436 60.932 61.300 0.113 0.000 1.227 100 I CB 0.522 38.566 38.000 0.073 0.000 1.366 100 I HN 0.439 nan 8.210 nan 0.000 0.466 101 L N 4.780 126.091 121.223 0.147 0.000 2.333 101 L HA 0.729 5.070 4.340 0.003 0.000 0.269 101 L C 0.256 177.195 176.870 0.114 0.000 1.010 101 L CA -0.387 54.530 54.840 0.129 0.000 0.818 101 L CB 2.323 44.457 42.059 0.125 0.000 1.306 101 L HN 0.579 nan 8.230 nan 0.000 0.430 102 T N -1.251 113.366 114.554 0.105 0.000 2.696 102 T HA 0.587 4.939 4.350 0.003 0.000 0.291 102 T C -1.614 173.176 174.700 0.151 0.000 1.095 102 T CA -0.491 61.688 62.100 0.132 0.000 1.026 102 T CB 1.512 70.422 68.868 0.071 0.000 1.390 102 T HN 0.866 nan 8.240 nan 0.000 0.513 103 H N -0.533 118.542 119.070 0.008 0.000 2.928 103 H HA 0.857 5.415 4.556 0.003 0.000 0.371 103 H C -0.596 174.732 175.328 0.001 0.000 1.186 103 H CA -1.030 55.013 56.048 -0.008 0.000 1.134 103 H CB 1.251 30.991 29.762 -0.035 0.000 1.824 103 H HN 0.787 nan 8.280 nan 0.000 0.554 104 I N -2.133 118.388 120.570 -0.082 0.000 3.195 104 I HA 0.576 4.748 4.170 0.003 0.000 0.313 104 I C -0.726 175.384 176.117 -0.011 0.000 1.237 104 I CA -1.654 59.580 61.300 -0.110 0.000 0.963 104 I CB 2.458 40.428 38.000 -0.049 0.000 1.278 104 I HN 0.510 nan 8.210 nan 0.000 0.460 105 R N 0.395 120.894 120.500 -0.002 0.000 2.707 105 R HA 0.272 4.614 4.340 0.003 0.000 0.270 105 R C -0.378 175.954 176.300 0.052 0.000 1.083 105 R CA -0.506 55.609 56.100 0.026 0.000 1.182 105 R CB 0.777 31.096 30.300 0.033 0.000 1.084 105 R HN 0.705 nan 8.270 nan 0.000 0.528 106 C N 3.952 123.284 119.300 0.052 0.000 2.773 106 C HA 0.152 4.614 4.460 0.003 0.000 0.442 106 C C -0.165 174.911 174.990 0.143 0.000 1.028 106 C CA 0.343 59.414 59.018 0.087 0.000 1.164 106 C CB -2.412 25.379 27.740 0.085 0.000 1.593 106 C HN 0.696 nan 8.230 nan 0.000 0.557 110 D N 1.955 122.227 120.400 -0.213 0.000 2.104 110 D HA -0.059 4.583 4.640 0.003 0.000 0.194 110 D C 2.033 178.288 176.300 -0.076 0.000 0.994 110 D CA 1.940 55.891 54.000 -0.082 0.000 0.830 110 D CB -0.199 40.590 40.800 -0.017 0.000 0.959 110 D HN 0.291 nan 8.370 nan 0.000 0.452 111 A N 0.737 123.495 122.820 -0.103 0.000 1.902 111 A HA -0.197 4.125 4.320 0.003 0.000 0.217 111 A C 2.141 179.754 177.584 0.048 0.000 1.181 111 A CA 1.346 53.375 52.037 -0.013 0.000 0.623 111 A CB -0.409 18.582 19.000 -0.015 0.000 0.818 111 A HN 0.116 nan 8.150 nan 0.000 0.443 112 R N -0.609 119.822 120.500 -0.116 0.000 2.083 112 R HA -0.114 4.227 4.340 0.003 0.000 0.237 112 R C 2.086 178.414 176.300 0.047 0.000 1.137 112 R CA 1.586 57.677 56.100 -0.015 0.000 0.951 112 R CB -0.733 29.476 30.300 -0.152 0.000 0.851 112 R HN 0.420 nan 8.270 nan 0.000 0.434 113 V N 1.170 121.081 119.914 -0.005 0.000 2.237 113 V HA -0.276 3.846 4.120 0.003 0.000 0.245 113 V C 2.553 178.664 176.094 0.028 0.000 1.046 113 V CA 2.049 64.353 62.300 0.008 0.000 1.007 113 V CB -0.925 30.890 31.823 -0.013 0.000 0.638 113 V HN 0.420 nan 8.190 nan 0.000 0.445 114 A N 0.673 123.510 122.820 0.027 0.000 1.892 114 A HA -0.208 4.114 4.320 0.003 0.000 0.218 114 A C 2.414 180.032 177.584 0.057 0.000 1.188 114 A CA 2.733 54.790 52.037 0.034 0.000 0.631 114 A CB -0.989 18.027 19.000 0.027 0.000 0.822 114 A HN 0.731 nan 8.150 nan 0.000 0.447 115 V N -1.611 118.361 119.914 0.096 0.000 2.490 115 V HA -0.205 3.917 4.120 0.003 0.000 0.250 115 V C 2.098 178.224 176.094 0.053 0.000 1.061 115 V CA 2.659 65.008 62.300 0.082 0.000 1.064 115 V CB -0.952 30.938 31.823 0.113 0.000 0.670 115 V HN 0.612 nan 8.190 nan 0.000 0.461 116 E N 1.969 122.204 120.200 0.060 0.000 2.427 116 E HA -0.118 4.234 4.350 0.003 0.000 0.196 116 E C 1.964 178.582 176.600 0.031 0.000 1.028 116 E CA 1.236 57.661 56.400 0.042 0.000 0.864 116 E CB -0.605 29.122 29.700 0.045 0.000 0.813 116 E HN 0.868 nan 8.360 nan 0.000 0.514 117 T N -3.720 110.853 114.554 0.032 0.000 3.055 117 T HA 0.152 4.503 4.350 0.003 0.000 0.265 117 T C 1.647 176.363 174.700 0.027 0.000 1.111 117 T CA 0.645 62.762 62.100 0.028 0.000 1.118 117 T CB -0.046 68.838 68.868 0.028 0.000 0.909 117 T HN 0.351 nan 8.240 nan 0.000 0.501 118 G N 0.950 109.766 108.800 0.026 0.000 2.176 118 G HA2 -0.209 3.753 3.960 0.003 0.000 0.232 118 G HA3 -0.209 3.753 3.960 0.003 0.000 0.232 118 G C 0.156 175.074 174.900 0.029 0.000 0.986 118 G CA -0.052 45.062 45.100 0.023 0.000 0.643 118 G HN 1.412 nan 8.290 nan 0.000 0.522 119 V N -1.558 118.378 119.914 0.037 0.000 2.843 119 V HA 0.413 4.535 4.120 0.003 0.000 0.305 119 V C 1.190 177.314 176.094 0.049 0.000 1.065 119 V CA 0.632 62.961 62.300 0.048 0.000 1.116 119 V CB 1.042 32.898 31.823 0.055 0.000 0.968 119 V HN 0.140 nan 8.190 nan 0.000 0.487 120 D N 2.720 123.158 120.400 0.064 0.000 2.317 120 D HA 0.188 4.830 4.640 0.003 0.000 0.211 120 D C 0.791 177.140 176.300 0.081 0.000 0.966 120 D CA 1.605 55.647 54.000 0.070 0.000 0.876 120 D CB 0.672 41.523 40.800 0.085 0.000 0.927 120 D HN 0.928 nan 8.370 nan 0.000 0.519 121 G N -0.024 108.828 108.800 0.087 0.000 2.759 121 G HA2 0.456 4.418 3.960 0.003 0.000 0.297 121 G HA3 0.456 4.418 3.960 0.003 0.000 0.297 121 G C -1.446 173.494 174.900 0.067 0.000 1.434 121 G CA -0.392 44.755 45.100 0.078 0.000 0.980 121 G HN -0.065 nan 8.290 nan 0.000 0.531 122 V N 1.426 121.376 119.914 0.059 0.000 2.487 122 V HA 0.444 4.566 4.120 0.003 0.000 0.298 122 V C -1.039 175.091 176.094 0.059 0.000 1.028 122 V CA -0.763 61.574 62.300 0.061 0.000 0.860 122 V CB 1.889 33.752 31.823 0.067 0.000 0.991 122 V HN 0.774 nan 8.190 nan 0.000 0.427 123 D N 3.549 123.986 120.400 0.063 0.000 2.317 123 D HA 0.372 5.014 4.640 0.003 0.000 0.234 123 D C -0.417 175.912 176.300 0.047 0.000 1.112 123 D CA -0.095 53.933 54.000 0.048 0.000 0.840 123 D CB 1.716 42.536 40.800 0.032 0.000 1.078 123 D HN 0.275 nan 8.370 nan 0.000 0.486 124 V N 4.760 124.699 119.914 0.043 0.000 2.389 124 V HA 0.246 4.367 4.120 0.003 0.000 0.264 124 V C 0.262 176.263 176.094 -0.155 0.000 1.049 124 V CA -0.644 61.670 62.300 0.023 0.000 0.932 124 V CB 1.056 32.972 31.823 0.155 0.000 1.011 124 V HN 0.332 nan 8.190 nan 0.000 0.475 125 V N 6.780 126.612 119.914 -0.137 0.000 2.459 125 V HA 0.639 4.760 4.120 0.003 0.000 0.295 125 V C -0.168 175.794 176.094 -0.220 0.000 1.029 125 V CA -0.555 61.613 62.300 -0.220 0.000 0.874 125 V CB 1.480 33.247 31.823 -0.093 0.000 0.985 125 V HN 0.838 nan 8.190 nan 0.000 0.438 126 I N 1.420 121.797 120.570 -0.322 0.000 3.002 126 I HA 1.036 5.207 4.170 0.003 0.000 0.310 126 I C 0.182 176.207 176.117 -0.154 0.000 1.087 126 I CA -0.800 60.382 61.300 -0.197 0.000 1.017 126 I CB 2.244 40.151 38.000 -0.154 0.000 1.226 126 I HN 0.616 nan 8.210 nan 0.000 0.443 127 G N 1.444 110.189 108.800 -0.092 0.000 2.609 127 G HA2 0.625 4.587 3.960 0.003 0.000 0.308 127 G HA3 0.625 4.587 3.960 0.003 0.000 0.308 127 G C -0.563 174.304 174.900 -0.054 0.000 1.369 127 G CA -0.241 44.817 45.100 -0.071 0.000 0.958 127 G HN 0.971 nan 8.290 nan 0.000 0.499 143 Y N 1.947 122.244 120.300 -0.004 0.000 2.478 143 Y HA 0.548 5.099 4.550 0.003 0.000 0.261 143 Y C 2.285 178.191 175.900 0.009 0.000 1.127 143 Y CA 0.733 58.833 58.100 0.000 0.000 1.288 143 Y CB -0.703 37.757 38.460 -0.000 0.000 1.084 143 Y HN 0.535 nan 8.280 nan 0.000 0.530 144 I N -0.173 120.404 120.570 0.013 0.000 2.179 144 I HA -0.304 3.868 4.170 0.003 0.000 0.242 144 I C 2.305 178.438 176.117 0.027 0.000 1.088 144 I CA 1.869 63.191 61.300 0.037 0.000 1.357 144 I CB -0.444 37.586 38.000 0.049 0.000 1.051 144 I HN 0.408 nan 8.210 nan 0.000 0.409 145 I N 0.961 121.524 120.570 -0.011 0.000 2.226 145 I HA -0.303 3.869 4.170 0.003 0.000 0.245 145 I C 2.172 178.270 176.117 -0.032 0.000 1.100 145 I CA 1.496 62.766 61.300 -0.050 0.000 1.374 145 I CB -0.436 37.527 38.000 -0.062 0.000 1.057 145 I HN 0.267 nan 8.210 nan 0.000 0.413 146 D N -0.181 120.212 120.400 -0.013 0.000 2.123 146 D HA -0.167 4.475 4.640 0.003 0.000 0.200 146 D C 2.261 178.567 176.300 0.010 0.000 0.976 146 D CA 1.633 55.631 54.000 -0.004 0.000 0.831 146 D CB -0.357 40.442 40.800 -0.002 0.000 0.974 146 D HN 0.259 nan 8.370 nan 0.000 0.469 147 S N 0.917 116.630 115.700 0.022 0.000 2.356 147 S HA -0.119 4.353 4.470 0.003 0.000 0.223 147 S C 2.164 176.798 174.600 0.057 0.000 1.032 147 S CA 1.590 59.814 58.200 0.040 0.000 1.005 147 S CB -0.196 63.032 63.200 0.048 0.000 0.867 147 S HN 0.210 nan 8.310 nan 0.000 0.449 148 A N 0.703 123.565 122.820 0.070 0.000 1.940 148 A HA -0.049 4.273 4.320 0.003 0.000 0.219 148 A C 2.391 180.002 177.584 0.045 0.000 1.176 148 A CA 2.273 54.369 52.037 0.099 0.000 0.631 148 A CB -1.662 17.408 19.000 0.117 0.000 0.814 148 A HN 0.625 nan 8.150 nan 0.000 0.446 149 T N -0.529 114.027 114.554 0.005 0.000 2.684 149 T HA -0.183 4.168 4.350 0.003 0.000 0.267 149 T C 1.858 176.579 174.700 0.035 0.000 1.036 149 T CA 1.605 63.705 62.100 0.001 0.000 1.148 149 T CB -0.247 68.614 68.868 -0.012 0.000 0.863 149 T HN 0.714 nan 8.240 nan 0.000 0.436 150 E N 0.333 120.557 120.200 0.040 0.000 2.038 150 E HA -0.146 4.206 4.350 0.003 0.000 0.195 150 E C 2.253 178.906 176.600 0.089 0.000 1.000 150 E CA 1.262 57.694 56.400 0.053 0.000 0.803 150 E CB -0.108 29.609 29.700 0.028 0.000 0.750 150 E HN 0.258 nan 8.360 nan 0.000 0.448 151 V N 1.173 121.135 119.914 0.079 0.000 2.295 151 V HA -0.278 3.844 4.120 0.003 0.000 0.246 151 V C 2.399 178.590 176.094 0.162 0.000 1.049 151 V CA 1.807 64.171 62.300 0.107 0.000 1.024 151 V CB -0.443 31.434 31.823 0.089 0.000 0.648 151 V HN 0.330 nan 8.190 nan 0.000 0.447 152 I N 0.514 121.160 120.570 0.125 0.000 2.127 152 I HA -0.252 3.920 4.170 0.003 0.000 0.241 152 I C 2.405 178.580 176.117 0.096 0.000 1.075 152 I CA 1.691 63.056 61.300 0.108 0.000 1.334 152 I CB -0.569 37.471 38.000 0.067 0.000 1.040 152 I HN 0.343 nan 8.210 nan 0.000 0.405 153 N N 0.598 119.350 118.700 0.087 0.000 2.166 153 N HA -0.211 4.530 4.740 0.003 0.000 0.186 153 N C 1.742 177.305 175.510 0.089 0.000 1.019 153 N CA 1.262 54.353 53.050 0.069 0.000 0.856 153 N CB -0.555 37.967 38.487 0.058 0.000 0.993 153 N HN 0.294 nan 8.380 nan 0.000 0.426 154 F N 1.772 121.725 119.950 0.005 0.000 2.069 154 F HA -0.184 4.345 4.527 0.003 0.000 0.298 154 F C 2.142 177.945 175.800 0.004 0.000 1.113 154 F CA 1.114 59.114 58.000 0.001 0.000 1.214 154 F CB -0.412 38.585 39.000 -0.005 0.000 0.978 154 F HN -0.211 nan 8.300 nan 0.000 0.474 155 V N 0.557 120.521 119.914 0.083 0.000 2.295 155 V HA -0.324 3.797 4.120 0.003 0.000 0.246 155 V C 2.357 178.399 176.094 -0.088 0.000 1.049 155 V CA 2.358 64.650 62.300 -0.013 0.000 1.024 155 V CB -0.791 31.094 31.823 0.103 0.000 0.648 155 V HN 0.265 nan 8.190 nan 0.000 0.447 156 K N 0.919 121.296 120.400 -0.038 0.000 2.103 156 K HA -0.183 4.138 4.320 0.003 0.000 0.207 156 K C 2.355 178.902 176.600 -0.088 0.000 1.048 156 K CA 1.730 57.992 56.287 -0.043 0.000 0.930 156 K CB -0.423 32.069 32.500 -0.013 0.000 0.716 156 K HN 0.617 nan 8.250 nan 0.000 0.444 157 S N 0.733 116.350 115.700 -0.138 0.000 2.469 157 S HA -0.091 4.380 4.470 0.003 0.000 0.238 157 S C 1.467 175.942 174.600 -0.207 0.000 0.998 157 S CA 0.970 59.071 58.200 -0.166 0.000 0.957 157 S CB -0.013 63.076 63.200 -0.186 0.000 0.764 157 S HN 0.090 nan 8.310 nan 0.000 0.514 158 K N 0.618 120.863 120.400 -0.258 0.000 2.404 158 K HA 0.250 4.571 4.320 0.003 0.000 0.194 158 K C 1.356 177.889 176.600 -0.113 0.000 1.023 158 K CA 0.591 56.749 56.287 -0.215 0.000 1.094 158 K CB -0.270 32.066 32.500 -0.273 0.000 0.841 158 K HN 0.594 nan 8.250 nan 0.000 0.523 159 G N 1.964 110.712 108.800 -0.086 0.000 2.143 159 G HA2 -0.260 3.701 3.960 0.003 0.000 0.248 159 G HA3 -0.260 3.701 3.960 0.003 0.000 0.248 159 G C 0.089 174.973 174.900 -0.026 0.000 0.991 159 G CA 0.042 45.115 45.100 -0.045 0.000 0.689 159 G HN 0.288 nan 8.290 nan 0.000 0.522 160 I N 0.689 121.240 120.570 -0.030 0.000 2.392 160 I HA 0.316 4.487 4.170 0.003 0.000 0.295 160 I C 0.831 176.957 176.117 0.015 0.000 0.985 160 I CA -0.876 60.423 61.300 -0.001 0.000 1.221 160 I CB 1.539 39.539 38.000 -0.001 0.000 1.366 160 I HN 0.316 nan 8.210 nan 0.000 0.467 161 E N 5.742 125.962 120.200 0.035 0.000 2.465 161 E HA 0.109 4.461 4.350 0.003 0.000 0.260 161 E C -1.382 175.242 176.600 0.041 0.000 0.980 161 E CA -0.111 56.314 56.400 0.042 0.000 0.927 161 E CB 1.177 30.916 29.700 0.065 0.000 0.934 161 E HN 0.399 nan 8.360 nan 0.000 0.459 162 V N 5.119 125.056 119.914 0.039 0.000 2.555 162 V HA 0.557 4.679 4.120 0.003 0.000 0.302 162 V C -0.857 175.270 176.094 0.055 0.000 1.038 162 V CA -0.571 61.762 62.300 0.055 0.000 0.887 162 V CB 1.596 33.461 31.823 0.069 0.000 0.991 162 V HN 0.811 nan 8.190 nan 0.000 0.434 163 R N 4.872 125.413 120.500 0.068 0.000 2.854 163 R HA 0.613 4.954 4.340 0.003 0.000 0.271 163 R C -1.795 174.604 176.300 0.166 0.000 0.994 163 R CA -0.546 55.599 56.100 0.076 0.000 0.945 163 R CB 2.599 32.895 30.300 -0.006 0.000 1.194 163 R HN 0.640 nan 8.270 nan 0.000 0.476 164 F N 0.650 120.620 119.950 0.033 0.000 2.536 164 F HA 0.534 5.062 4.527 0.003 0.000 0.322 164 F C -1.189 174.678 175.800 0.112 0.000 1.144 164 F CA -0.144 57.895 58.000 0.064 0.000 0.924 164 F CB 1.949 40.995 39.000 0.077 0.000 1.181 164 F HN 0.416 nan 8.300 nan 0.000 0.438 165 S N 2.471 117.881 115.700 -0.484 0.000 2.570 165 S HA 0.679 5.151 4.470 0.003 0.000 0.286 165 S C -1.059 173.295 174.600 -0.411 0.000 1.099 165 S CA -0.881 57.172 58.200 -0.245 0.000 0.913 165 S CB 1.859 64.963 63.200 -0.159 0.000 1.085 165 S HN 0.710 nan 8.310 nan 0.000 0.480 166 S N 0.541 116.146 115.700 -0.158 0.000 2.509 166 S HA 0.610 5.082 4.470 0.003 0.000 0.297 166 S C -0.702 173.838 174.600 -0.100 0.000 1.118 166 S CA -0.810 57.287 58.200 -0.172 0.000 1.074 166 S CB 1.490 64.616 63.200 -0.123 0.000 1.038 166 S HN 0.742 nan 8.310 nan 0.000 0.498 167 E N 0.596 120.736 120.200 -0.100 0.000 2.266 167 E HA 0.238 4.589 4.350 0.003 0.000 0.277 167 E C -0.777 175.815 176.600 -0.015 0.000 1.018 167 E CA -0.250 56.116 56.400 -0.056 0.000 0.840 167 E CB 0.567 30.229 29.700 -0.064 0.000 1.082 167 E HN 0.761 nan 8.360 nan 0.000 0.395 168 D N 2.378 122.800 120.400 0.036 0.000 2.689 168 D HA -0.167 4.474 4.640 0.003 0.000 0.237 168 D C 0.113 176.458 176.300 0.075 0.000 1.148 168 D CA 1.123 55.170 54.000 0.078 0.000 0.656 168 D CB -1.150 39.676 40.800 0.043 0.000 1.050 168 D HN 0.391 nan 8.370 nan 0.000 0.426 169 S N -0.961 114.775 115.700 0.061 0.000 2.400 169 S HA -0.144 4.328 4.470 0.003 0.000 0.232 169 S C 1.522 176.007 174.600 -0.192 0.000 1.025 169 S CA 0.970 59.112 58.200 -0.096 0.000 0.993 169 S CB -0.191 62.889 63.200 -0.201 0.000 0.808 169 S HN 0.517 nan 8.310 nan 0.000 0.478 170 F N 0.842 120.842 119.950 0.083 0.000 2.797 170 F HA 0.240 4.768 4.527 0.003 0.000 0.302 170 F C 1.851 177.686 175.800 0.058 0.000 1.130 170 F CA 0.186 58.236 58.000 0.083 0.000 1.387 170 F CB 0.095 39.157 39.000 0.103 0.000 1.107 170 F HN -0.063 nan 8.300 nan 0.000 0.577 171 R N -0.617 119.979 120.500 0.161 0.000 2.613 171 R HA 0.280 4.622 4.340 0.003 0.000 0.361 171 R C -0.120 176.209 176.300 0.047 0.000 1.072 171 R CA -0.011 56.149 56.100 0.099 0.000 1.089 171 R CB 0.500 30.852 30.300 0.086 0.000 1.343 171 R HN 0.012 nan 8.270 nan 0.000 0.571 172 S N 0.296 116.009 115.700 0.022 0.000 2.638 172 S HA 0.124 4.596 4.470 0.003 0.000 0.298 172 S C -0.502 174.094 174.600 -0.007 0.000 1.111 172 S CA -0.805 57.391 58.200 -0.006 0.000 1.027 172 S CB 2.046 65.225 63.200 -0.035 0.000 1.064 172 S HN 0.161 nan 8.310 nan 0.000 0.525 173 D N 1.161 121.555 120.400 -0.010 0.000 2.434 173 D HA -0.007 4.634 4.640 0.003 0.000 0.252 173 D C 0.867 177.160 176.300 -0.013 0.000 1.185 173 D CA -0.243 53.753 54.000 -0.006 0.000 0.886 173 D CB 0.651 41.447 40.800 -0.007 0.000 1.148 173 D HN 0.301 nan 8.370 nan 0.000 0.483 174 L N 5.412 126.633 121.223 -0.002 0.000 2.017 174 L HA -0.206 4.135 4.340 0.003 0.000 0.208 174 L C 2.330 179.203 176.870 0.005 0.000 1.073 174 L CA 1.514 56.353 54.840 -0.001 0.000 0.745 174 L CB -0.447 41.620 42.059 0.013 0.000 0.894 174 L HN 0.433 nan 8.230 nan 0.000 0.432 175 V N -0.296 119.621 119.914 0.006 0.000 2.343 175 V HA -0.279 3.843 4.120 0.003 0.000 0.247 175 V C 2.214 178.306 176.094 -0.004 0.000 1.051 175 V CA 1.866 64.170 62.300 0.006 0.000 1.036 175 V CB -0.781 31.046 31.823 0.006 0.000 0.654 175 V HN 0.443 nan 8.190 nan 0.000 0.451 176 D N -0.202 120.189 120.400 -0.014 0.000 2.117 176 D HA -0.132 4.509 4.640 0.003 0.000 0.197 176 D C 1.959 178.226 176.300 -0.055 0.000 0.987 176 D CA 0.952 54.935 54.000 -0.029 0.000 0.829 176 D CB -0.286 40.496 40.800 -0.029 0.000 0.961 176 D HN 0.289 nan 8.370 nan 0.000 0.460 177 L N 0.597 121.784 121.223 -0.061 0.000 1.994 177 L HA -0.109 4.233 4.340 0.003 0.000 0.208 177 L C 2.267 179.086 176.870 -0.086 0.000 1.071 177 L CA 1.403 56.169 54.840 -0.123 0.000 0.745 177 L CB -0.618 41.400 42.059 -0.068 0.000 0.892 177 L HN 0.025 nan 8.230 nan 0.000 0.431 178 L N -1.593 119.662 121.223 0.052 0.000 2.093 178 L HA -0.191 4.150 4.340 0.003 0.000 0.208 178 L C 2.436 179.355 176.870 0.081 0.000 1.085 178 L CA 1.246 56.169 54.840 0.139 0.000 0.755 178 L CB -0.563 41.550 42.059 0.090 0.000 0.904 178 L HN 0.215 nan 8.230 nan 0.000 0.435 179 S N 0.018 115.728 115.700 0.017 0.000 2.382 179 S HA -0.179 4.293 4.470 0.003 0.000 0.228 179 S C 1.832 176.412 174.600 -0.033 0.000 1.027 179 S CA 1.177 59.375 58.200 -0.004 0.000 0.991 179 S CB -0.304 62.887 63.200 -0.015 0.000 0.823 179 S HN 0.225 nan 8.310 nan 0.000 0.469 180 L N 0.617 121.792 121.223 -0.079 0.000 2.027 180 L HA -0.034 4.308 4.340 0.003 0.000 0.206 180 L C 1.927 178.703 176.870 -0.156 0.000 1.074 180 L CA 1.761 56.517 54.840 -0.141 0.000 0.745 180 L CB -0.851 41.114 42.059 -0.156 0.000 0.898 180 L HN 0.215 nan 8.230 nan 0.000 0.433 181 Y N 0.233 120.534 120.300 0.001 0.000 2.165 181 Y HA -0.283 4.269 4.550 0.003 0.000 0.286 181 Y C 2.698 178.561 175.900 -0.061 0.000 1.155 181 Y CA 1.778 59.872 58.100 -0.010 0.000 1.164 181 Y CB -0.775 37.705 38.460 0.033 0.000 0.978 181 Y HN 0.229 nan 8.280 nan 0.000 0.513 182 K N 0.021 120.488 120.400 0.112 0.000 2.020 182 K HA -0.236 4.085 4.320 0.003 0.000 0.212 182 K C 2.305 178.897 176.600 -0.013 0.000 1.050 182 K CA 1.506 57.817 56.287 0.040 0.000 0.929 182 K CB -0.350 32.166 32.500 0.027 0.000 0.714 182 K HN 0.265 nan 8.250 nan 0.000 0.443 183 A N 0.332 123.121 122.820 -0.052 0.000 1.930 183 A HA -0.094 4.228 4.320 0.003 0.000 0.217 183 A C 2.206 179.713 177.584 -0.129 0.000 1.175 183 A CA 1.469 53.454 52.037 -0.086 0.000 0.627 183 A CB -0.455 18.483 19.000 -0.103 0.000 0.815 183 A HN 0.203 nan 8.150 nan 0.000 0.443 184 V N 0.320 120.113 119.914 -0.203 0.000 2.548 184 V HA -0.196 3.926 4.120 0.003 0.000 0.249 184 V C 2.234 178.252 176.094 -0.127 0.000 1.055 184 V CA 2.295 64.423 62.300 -0.285 0.000 1.065 184 V CB -0.543 30.888 31.823 -0.652 0.000 0.681 184 V HN 0.717 nan 8.190 nan 0.000 0.462 185 D N 0.694 121.060 120.400 -0.056 0.000 2.144 185 D HA -0.160 4.482 4.640 0.003 0.000 0.199 185 D C 2.212 178.498 176.300 -0.024 0.000 0.984 185 D CA 1.851 55.840 54.000 -0.018 0.000 0.834 185 D CB -0.017 40.787 40.800 0.006 0.000 0.955 185 D HN 0.399 nan 8.370 nan 0.000 0.465 186 K N 0.367 120.747 120.400 -0.033 0.000 2.057 186 K HA -0.006 4.316 4.320 0.003 0.000 0.206 186 K C 2.252 178.834 176.600 -0.030 0.000 1.050 186 K CA 1.317 57.588 56.287 -0.027 0.000 0.935 186 K CB -1.181 31.302 32.500 -0.028 0.000 0.715 186 K HN 0.336 nan 8.250 nan 0.000 0.439 187 I N -0.157 120.385 120.570 -0.046 0.000 2.315 187 I HA -0.034 4.138 4.170 0.003 0.000 0.251 187 I C 1.205 177.307 176.117 -0.024 0.000 1.125 187 I CA 1.274 62.550 61.300 -0.040 0.000 1.392 187 I CB -0.407 37.555 38.000 -0.063 0.000 1.065 187 I HN 0.581 nan 8.210 nan 0.000 0.424 188 G N 0.945 109.731 108.800 -0.023 0.000 3.383 188 G HA2 0.016 3.978 3.960 0.003 0.000 0.685 188 G HA3 0.016 3.978 3.960 0.003 0.000 0.685 188 G C -0.963 173.937 174.900 0.000 0.000 1.104 188 G CA -0.368 44.727 45.100 -0.008 0.000 0.957 188 G HN 0.142 nan 8.290 nan 0.000 0.461 189 V N 2.733 122.652 119.914 0.008 0.000 3.049 189 V HA 0.606 4.728 4.120 0.003 0.000 0.309 189 V C 1.089 177.196 176.094 0.023 0.000 1.148 189 V CA -0.255 62.061 62.300 0.026 0.000 0.990 189 V CB 2.099 33.948 31.823 0.045 0.000 1.039 189 V HN 0.753 nan 8.190 nan 0.000 0.430 190 N N 2.542 121.255 118.700 0.022 0.000 2.171 190 N HA 0.138 4.879 4.740 0.003 0.000 0.184 190 N C 0.404 175.904 175.510 -0.017 0.000 1.021 190 N CA 1.079 54.134 53.050 0.008 0.000 0.854 190 N CB 0.089 38.581 38.487 0.009 0.000 0.994 190 N HN 0.487 nan 8.380 nan 0.000 0.426 191 R N -0.223 120.263 120.500 -0.023 0.000 2.707 191 R HA 0.410 4.752 4.340 0.003 0.000 0.272 191 R C -1.566 174.736 176.300 0.003 0.000 1.011 191 R CA -0.742 55.322 56.100 -0.061 0.000 0.893 191 R CB 2.266 32.456 30.300 -0.184 0.000 1.233 191 R HN -0.084 nan 8.270 nan 0.000 0.464 192 V N -0.952 118.951 119.914 -0.018 0.000 2.769 192 V HA 0.947 5.069 4.120 0.003 0.000 0.312 192 V C 0.022 176.081 176.094 -0.059 0.000 1.058 192 V CA -0.634 61.686 62.300 0.033 0.000 0.952 192 V CB 1.816 33.617 31.823 -0.035 0.000 1.019 192 V HN 0.815 nan 8.190 nan 0.000 0.445 193 G N 3.073 111.882 108.800 0.015 0.000 2.495 193 G HA2 0.705 4.667 3.960 0.003 0.000 0.318 193 G HA3 0.705 4.667 3.960 0.003 0.000 0.318 193 G C -1.169 173.735 174.900 0.007 0.000 1.257 193 G CA -0.684 44.394 45.100 -0.036 0.000 0.962 193 G HN 0.592 nan 8.290 nan 0.000 0.483 194 I N 0.971 121.514 120.570 -0.046 0.000 2.530 194 I HA 0.692 4.864 4.170 0.003 0.000 0.297 194 I C -0.024 176.074 176.117 -0.032 0.000 1.011 194 I CA -0.984 60.308 61.300 -0.014 0.000 1.107 194 I CB 1.729 39.713 38.000 -0.028 0.000 1.285 194 I HN 0.602 nan 8.210 nan 0.000 0.436 195 A N 4.029 126.877 122.820 0.045 0.000 2.402 195 A HA 0.431 4.753 4.320 0.003 0.000 0.291 195 A C -0.872 176.883 177.584 0.285 0.000 1.051 195 A CA -0.584 51.511 52.037 0.097 0.000 0.716 195 A CB 1.013 20.041 19.000 0.048 0.000 1.223 195 A HN 0.627 nan 8.150 nan 0.000 0.425 196 D N 2.798 123.406 120.400 0.347 0.000 2.522 196 D HA 0.259 4.901 4.640 0.003 0.000 0.218 196 D C 1.065 177.562 176.300 0.328 0.000 1.149 196 D CA 0.414 54.663 54.000 0.415 0.000 0.981 196 D CB 0.268 41.269 40.800 0.334 0.000 1.041 196 D HN 0.379 nan 8.370 nan 0.000 0.518 197 T N 1.027 115.728 114.554 0.245 0.000 2.915 197 T HA -0.103 4.248 4.350 0.003 0.000 0.269 197 T C 1.714 176.359 174.700 -0.092 0.000 1.071 197 T CA 0.549 62.716 62.100 0.112 0.000 1.132 197 T CB 0.204 69.099 68.868 0.045 0.000 0.878 197 T HN 0.299 nan 8.240 nan 0.000 0.479 198 V N 0.329 120.255 119.914 0.021 0.000 3.354 198 V HA 0.389 4.511 4.120 0.003 0.000 0.258 198 V C 1.443 177.551 176.094 0.023 0.000 1.159 198 V CA 1.088 63.380 62.300 -0.013 0.000 1.125 198 V CB -0.495 31.342 31.823 0.024 0.000 0.774 198 V HN 0.660 nan 8.190 nan 0.000 0.464 199 G N 0.074 108.928 108.800 0.091 0.000 2.212 199 G HA2 -0.300 3.662 3.960 0.003 0.000 0.255 199 G HA3 -0.300 3.662 3.960 0.003 0.000 0.255 199 G C 0.662 175.580 174.900 0.030 0.000 1.062 199 G CA 0.623 45.778 45.100 0.092 0.000 0.815 199 G HN 1.184 nan 8.290 nan 0.000 0.497 200 C N -1.921 117.386 119.300 0.013 0.000 3.188 200 C HA 0.796 5.257 4.460 0.003 0.000 0.315 200 C C 1.742 176.689 174.990 -0.072 0.000 1.285 200 C CA 0.430 59.442 59.018 -0.010 0.000 1.729 200 C CB -0.536 27.220 27.740 0.026 0.000 2.257 200 C HN 1.719 nan 8.230 nan 0.000 0.645 201 A N 2.487 125.198 122.820 -0.181 0.000 2.445 201 A HA 0.517 4.838 4.320 0.003 0.000 0.242 201 A C 0.602 178.026 177.584 -0.266 0.000 1.075 201 A CA 0.988 52.798 52.037 -0.378 0.000 0.777 201 A CB -0.045 18.347 19.000 -1.014 0.000 1.013 201 A HN 0.877 nan 8.150 nan 0.000 0.493 202 T N -0.254 114.173 114.554 -0.211 0.000 2.940 202 T HA 0.593 4.945 4.350 0.003 0.000 0.288 202 T C -2.219 172.390 174.700 -0.151 0.000 1.033 202 T CA -1.824 60.190 62.100 -0.144 0.000 1.033 202 T CB 1.579 70.403 68.868 -0.073 0.000 1.079 202 T HN 0.253 nan 8.240 nan 0.000 0.496 203 P HA -0.062 nan 4.420 nan 0.000 0.215 203 P C 1.456 178.749 177.300 -0.011 0.000 1.157 203 P CA 1.153 64.191 63.100 -0.103 0.000 0.874 203 P CB 0.087 31.738 31.700 -0.082 0.000 0.790 204 R N -0.457 120.048 120.500 0.008 0.000 2.148 204 R HA -0.116 4.226 4.340 0.003 0.000 0.223 204 R C 2.532 178.909 176.300 0.129 0.000 1.088 204 R CA 1.115 57.257 56.100 0.069 0.000 0.985 204 R CB -0.639 29.681 30.300 0.033 0.000 0.880 204 R HN 0.349 nan 8.270 nan 0.000 0.451 205 Q N 0.984 120.836 119.800 0.086 0.000 2.079 205 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 205 Q C 1.870 178.007 176.000 0.229 0.000 0.974 205 Q CA 1.454 57.342 55.803 0.141 0.000 0.840 205 Q CB 0.106 28.905 28.738 0.102 0.000 0.898 205 Q HN 0.163 nan 8.270 nan 0.000 0.430 206 V N 0.679 120.674 119.914 0.135 0.000 2.295 206 V HA -0.271 3.851 4.120 0.003 0.000 0.246 206 V C 2.144 178.369 176.094 0.218 0.000 1.049 206 V CA 2.097 64.525 62.300 0.213 0.000 1.024 206 V CB -0.971 30.820 31.823 -0.053 0.000 0.648 206 V HN 0.491 nan 8.190 nan 0.000 0.447 207 Y N 1.314 121.647 120.300 0.056 0.000 2.114 207 Y HA -0.304 4.247 4.550 0.003 0.000 0.282 207 Y C 2.418 178.358 175.900 0.067 0.000 1.165 207 Y CA 2.331 60.457 58.100 0.043 0.000 1.148 207 Y CB -0.413 38.057 38.460 0.016 0.000 0.972 207 Y HN 0.329 nan 8.280 nan 0.000 0.504 208 D N -0.330 120.156 120.400 0.143 0.000 2.144 208 D HA -0.165 4.476 4.640 0.003 0.000 0.199 208 D C 2.080 178.393 176.300 0.020 0.000 0.984 208 D CA 1.143 55.187 54.000 0.074 0.000 0.834 208 D CB -0.336 40.550 40.800 0.144 0.000 0.955 208 D HN 0.390 nan 8.370 nan 0.000 0.465 209 L N 0.319 121.595 121.223 0.088 0.000 2.044 209 L HA -0.065 4.276 4.340 0.003 0.000 0.205 209 L C 2.017 178.884 176.870 -0.005 0.000 1.075 209 L CA 1.279 56.156 54.840 0.061 0.000 0.747 209 L CB -0.511 41.613 42.059 0.108 0.000 0.903 209 L HN 0.034 nan 8.230 nan 0.000 0.435 210 I N -0.471 120.099 120.570 -0.000 0.000 2.315 210 I HA -0.226 3.945 4.170 0.003 0.000 0.248 210 I C 2.690 178.727 176.117 -0.133 0.000 1.117 210 I CA 1.158 62.427 61.300 -0.051 0.000 1.404 210 I CB -1.212 36.786 38.000 -0.004 0.000 1.071 210 I HN 0.371 nan 8.210 nan 0.000 0.419 211 R N 0.253 120.612 120.500 -0.236 0.000 2.081 211 R HA -0.130 4.212 4.340 0.003 0.000 0.235 211 R C 2.295 178.521 176.300 -0.124 0.000 1.131 211 R CA 1.915 57.862 56.100 -0.255 0.000 0.960 211 R CB -0.125 29.908 30.300 -0.445 0.000 0.856 211 R HN 0.329 nan 8.270 nan 0.000 0.436 212 T N 1.553 116.056 114.554 -0.085 0.000 2.708 212 T HA -0.150 4.202 4.350 0.003 0.000 0.266 212 T C 1.652 176.328 174.700 -0.041 0.000 1.037 212 T CA 0.995 63.071 62.100 -0.041 0.000 1.146 212 T CB -0.230 68.630 68.868 -0.014 0.000 0.865 212 T HN 0.092 nan 8.240 nan 0.000 0.435 213 L N 1.579 122.765 121.223 -0.061 0.000 2.042 213 L HA -0.030 4.312 4.340 0.003 0.000 0.210 213 L C 2.461 179.283 176.870 -0.080 0.000 1.076 213 L CA 1.722 56.508 54.840 -0.089 0.000 0.749 213 L CB -0.590 41.368 42.059 -0.168 0.000 0.893 213 L HN 0.023 nan 8.230 nan 0.000 0.432 214 R N -0.160 120.295 120.500 -0.075 0.000 2.127 214 R HA -0.092 4.250 4.340 0.003 0.000 0.238 214 R C 2.018 178.301 176.300 -0.028 0.000 1.134 214 R CA 1.594 57.663 56.100 -0.052 0.000 0.975 214 R CB -1.088 29.178 30.300 -0.056 0.000 0.865 214 R HN 0.457 nan 8.270 nan 0.000 0.447 215 G N -1.518 107.266 108.800 -0.026 0.000 2.712 215 G HA2 0.000 3.962 3.960 0.003 0.000 0.212 215 G HA3 0.000 3.962 3.960 0.003 0.000 0.212 215 G C 1.036 175.933 174.900 -0.005 0.000 1.142 215 G CA 0.454 45.548 45.100 -0.010 0.000 0.789 215 G HN 0.234 nan 8.290 nan 0.000 0.535 216 V N 0.173 120.081 119.914 -0.008 0.000 2.795 216 V HA 0.112 4.233 4.120 0.003 0.000 0.243 216 V C 1.208 177.305 176.094 0.005 0.000 1.069 216 V CA 1.048 63.351 62.300 0.005 0.000 1.089 216 V CB 0.559 32.394 31.823 0.020 0.000 0.756 216 V HN 0.260 nan 8.190 nan 0.000 0.471 217 V N -1.561 118.346 119.914 -0.011 0.000 2.994 217 V HA 0.660 4.782 4.120 0.003 0.000 0.318 217 V C 0.724 176.814 176.094 -0.007 0.000 1.085 217 V CA 0.282 62.576 62.300 -0.009 0.000 0.998 217 V CB 1.678 33.486 31.823 -0.026 0.000 1.063 217 V HN 0.232 nan 8.190 nan 0.000 0.447 218 S N -0.314 115.386 115.700 -0.000 0.000 2.539 218 S HA 0.199 4.670 4.470 0.003 0.000 0.221 218 S C 0.736 175.341 174.600 0.009 0.000 0.987 218 S CA 0.205 58.409 58.200 0.007 0.000 0.929 218 S CB -0.825 62.381 63.200 0.010 0.000 0.832 218 S HN 1.383 nan 8.310 nan 0.000 0.492 219 C N 0.593 119.894 119.300 0.001 0.000 2.380 219 C HA 0.709 5.170 4.460 0.003 0.000 0.393 219 C C 0.189 175.181 174.990 0.002 0.000 1.284 219 C CA -1.152 57.869 59.018 0.005 0.000 2.033 219 C CB 0.097 27.838 27.740 0.002 0.000 2.165 219 C HN 0.243 nan 8.230 nan 0.000 0.540 220 D N 0.102 120.509 120.400 0.011 0.000 2.361 220 D HA 0.480 5.122 4.640 0.003 0.000 0.239 220 D C -0.390 175.898 176.300 -0.021 0.000 1.200 220 D CA 0.319 54.337 54.000 0.030 0.000 0.915 220 D CB 0.422 41.260 40.800 0.063 0.000 1.170 220 D HN 0.560 nan 8.370 nan 0.000 0.444 221 I N 0.749 121.328 120.570 0.015 0.000 2.478 221 I HA 0.154 4.325 4.170 0.003 0.000 0.287 221 I C 0.008 176.131 176.117 0.011 0.000 1.042 221 I CA -0.720 60.559 61.300 -0.035 0.000 1.067 221 I CB 1.705 39.676 38.000 -0.048 0.000 1.233 221 I HN 0.276 nan 8.210 nan 0.000 0.431 222 E N 5.397 125.563 120.200 -0.057 0.000 2.204 222 E HA 0.683 5.035 4.350 0.003 0.000 0.276 222 E C -1.354 175.221 176.600 -0.041 0.000 0.974 222 E CA -0.659 55.728 56.400 -0.021 0.000 0.815 222 E CB 2.060 31.699 29.700 -0.101 0.000 1.119 222 E HN 0.428 nan 8.360 nan 0.000 0.393 223 C N 1.450 120.729 119.300 -0.035 0.000 2.707 223 C HA 0.573 5.034 4.460 0.003 0.000 0.313 223 C C -0.932 173.883 174.990 -0.292 0.000 1.209 223 C CA -0.642 58.253 59.018 -0.204 0.000 1.635 223 C CB 0.932 28.583 27.740 -0.149 0.000 2.206 223 C HN 0.952 nan 8.230 nan 0.000 0.485 224 H N 0.659 119.292 119.070 -0.727 0.000 3.018 224 H HA 0.644 5.201 4.556 0.003 0.000 0.334 224 H C -1.789 173.152 175.328 -0.644 0.000 0.983 224 H CA -0.242 55.509 56.048 -0.496 0.000 1.363 224 H CB 0.495 30.120 29.762 -0.228 0.000 1.668 224 H HN 0.489 nan 8.280 nan 0.000 0.513 225 F N 3.914 123.708 119.950 -0.260 0.000 2.507 225 F HA 0.306 4.834 4.527 0.002 0.000 0.328 225 F C 0.298 175.940 175.800 -0.263 0.000 1.136 225 F CA -0.702 57.207 58.000 -0.153 0.000 0.930 225 F CB 1.136 40.070 39.000 -0.109 0.000 1.166 225 F HN 0.522 nan 8.300 nan 0.000 0.436 226 H N 1.380 120.481 119.070 0.051 0.000 2.551 226 H HA 0.127 4.685 4.556 0.003 0.000 0.358 226 H C 0.107 175.447 175.328 0.020 0.000 1.151 226 H CA 0.233 56.289 56.048 0.013 0.000 1.374 226 H CB 1.492 31.278 29.762 0.041 0.000 1.473 226 H HN 0.495 nan 8.280 nan 0.000 0.574 227 N N 1.027 119.784 118.700 0.095 0.000 2.238 227 N HA -0.016 4.726 4.740 0.003 0.000 0.222 227 N C 0.166 175.707 175.510 0.052 0.000 1.133 227 N CA -0.074 53.001 53.050 0.040 0.000 0.854 227 N CB 0.166 38.655 38.487 0.003 0.000 1.041 227 N HN 0.509 nan 8.380 nan 0.000 0.510 228 D N -1.383 119.064 120.400 0.080 0.000 2.190 228 D HA -0.147 4.495 4.640 0.003 0.000 0.200 228 D C 1.154 177.469 176.300 0.025 0.000 0.992 228 D CA 1.659 55.691 54.000 0.054 0.000 0.854 228 D CB 0.071 40.901 40.800 0.051 0.000 0.936 228 D HN 0.412 nan 8.370 nan 0.000 0.462 229 T N -2.969 111.593 114.554 0.013 0.000 3.174 229 T HA 0.531 4.883 4.350 0.003 0.000 0.269 229 T C 0.854 175.544 174.700 -0.016 0.000 1.017 229 T CA -0.133 61.964 62.100 -0.004 0.000 0.899 229 T CB 0.325 69.185 68.868 -0.013 0.000 1.077 229 T HN 0.285 nan 8.240 nan 0.000 0.552 233 I N 1.108 121.595 120.570 -0.138 0.000 2.277 233 I HA -0.028 4.143 4.170 0.003 0.000 0.243 233 I C 2.833 178.870 176.117 -0.132 0.000 1.094 233 I CA 1.299 62.511 61.300 -0.147 0.000 1.393 233 I CB -0.277 37.586 38.000 -0.229 0.000 1.078 233 I HN 0.347 nan 8.210 nan 0.000 0.417 234 A N 1.218 123.947 122.820 -0.152 0.000 1.908 234 A HA -0.232 4.089 4.320 0.003 0.000 0.218 234 A C 2.091 179.572 177.584 -0.172 0.000 1.181 234 A CA 2.144 54.105 52.037 -0.125 0.000 0.627 234 A CB -0.744 18.177 19.000 -0.132 0.000 0.818 234 A HN 0.403 nan 8.150 nan 0.000 0.445 235 N N 0.325 118.801 118.700 -0.374 0.000 2.120 235 N HA -0.081 4.660 4.740 0.003 0.000 0.188 235 N C 1.873 176.901 175.510 -0.803 0.000 1.024 235 N CA 1.582 54.176 53.050 -0.760 0.000 0.852 235 N CB -0.610 37.116 38.487 -1.269 0.000 1.003 235 N HN 0.467 nan 8.380 nan 0.000 0.424 236 A N 0.067 122.611 122.820 -0.460 0.000 1.877 236 A HA -0.196 4.126 4.320 0.003 0.000 0.216 236 A C 2.178 179.731 177.584 -0.052 0.000 1.186 236 A CA 1.192 53.208 52.037 -0.035 0.000 0.620 236 A CB -1.074 17.966 19.000 0.067 0.000 0.822 236 A HN 0.392 nan 8.150 nan 0.000 0.443 237 Y N 0.194 120.398 120.300 -0.162 0.000 2.097 237 Y HA -0.310 4.242 4.550 0.003 0.000 0.282 237 Y C 2.675 178.530 175.900 -0.075 0.000 1.152 237 Y CA 1.773 59.795 58.100 -0.129 0.000 1.136 237 Y CB -0.725 37.665 38.460 -0.116 0.000 0.975 237 Y HN 0.394 nan 8.280 nan 0.000 0.498 238 C N -0.114 119.179 119.300 -0.011 0.000 2.435 238 C HA -0.064 4.397 4.460 0.003 0.000 0.279 238 C C 3.015 178.042 174.990 0.060 0.000 1.321 238 C CA 0.824 59.865 59.018 0.038 0.000 1.752 238 C CB -1.774 26.012 27.740 0.076 0.000 1.959 238 C HN 0.721 nan 8.230 nan 0.000 0.500 239 A N 0.714 123.539 122.820 0.009 0.000 1.883 239 A HA -0.140 4.182 4.320 0.003 0.000 0.217 239 A C 2.118 179.696 177.584 -0.010 0.000 1.186 239 A CA 1.571 53.654 52.037 0.078 0.000 0.624 239 A CB -0.639 18.523 19.000 0.270 0.000 0.822 239 A HN 0.606 nan 8.150 nan 0.000 0.444 240 L N -0.802 120.352 121.223 -0.115 0.000 2.046 240 L HA -0.210 4.132 4.340 0.003 0.000 0.208 240 L C 2.616 179.382 176.870 -0.172 0.000 1.077 240 L CA 1.659 56.385 54.840 -0.191 0.000 0.747 240 L CB -0.707 41.123 42.059 -0.382 0.000 0.896 240 L HN 0.481 nan 8.230 nan 0.000 0.432 241 E N 0.178 120.249 120.200 -0.215 0.000 2.118 241 E HA -0.233 4.118 4.350 0.003 0.000 0.195 241 E C 2.028 178.679 176.600 0.085 0.000 0.992 241 E CA 1.254 57.612 56.400 -0.071 0.000 0.804 241 E CB -0.133 29.561 29.700 -0.010 0.000 0.741 241 E HN 0.510 nan 8.360 nan 0.000 0.458 242 A N -0.277 122.558 122.820 0.025 0.000 2.251 242 A HA 0.265 4.587 4.320 0.003 0.000 0.209 242 A C 1.654 179.164 177.584 -0.122 0.000 1.187 242 A CA 0.907 52.827 52.037 -0.195 0.000 0.823 242 A CB 0.129 18.877 19.000 -0.420 0.000 0.846 242 A HN 0.353 nan 8.150 nan 0.000 0.486 243 G N -2.250 106.513 108.800 -0.061 0.000 2.192 243 G HA2 0.174 4.136 3.960 0.003 0.000 0.193 243 G HA3 0.174 4.136 3.960 0.003 0.000 0.193 243 G C 0.455 175.347 174.900 -0.014 0.000 0.999 243 G CA 0.045 45.120 45.100 -0.041 0.000 0.659 243 G HN 1.456 nan 8.290 nan 0.000 0.503 244 A N 0.377 123.195 122.820 -0.003 0.000 2.466 244 A HA 0.624 4.946 4.320 0.003 0.000 0.238 244 A C 1.557 179.187 177.584 0.076 0.000 1.074 244 A CA 1.784 53.845 52.037 0.041 0.000 0.774 244 A CB 0.316 19.355 19.000 0.065 0.000 1.015 244 A HN 1.474 nan 8.150 nan 0.000 0.498 245 T N -1.621 113.027 114.554 0.158 0.000 2.955 245 T HA 0.291 4.643 4.350 0.003 0.000 0.251 245 T C 0.155 174.948 174.700 0.156 0.000 1.002 245 T CA 0.532 62.749 62.100 0.194 0.000 0.970 245 T CB -0.122 68.906 68.868 0.268 0.000 1.091 245 T HN 0.678 nan 8.240 nan 0.000 0.495 246 H N 0.573 119.715 119.070 0.120 0.000 2.667 246 H HA 0.650 5.208 4.556 0.003 0.000 0.353 246 H C -1.055 174.339 175.328 0.111 0.000 1.072 246 H CA -1.133 54.991 56.048 0.127 0.000 1.214 246 H CB 1.266 31.018 29.762 -0.017 0.000 1.600 246 H HN 0.123 nan 8.280 nan 0.000 0.527 247 I N 2.383 123.107 120.570 0.258 0.000 2.436 247 I HA 0.187 4.358 4.170 0.003 0.000 0.289 247 I C -0.262 175.953 176.117 0.163 0.000 1.010 247 I CA -0.847 60.560 61.300 0.179 0.000 1.098 247 I CB 1.585 39.676 38.000 0.151 0.000 1.266 247 I HN 0.564 nan 8.210 nan 0.000 0.434 248 D N 4.438 124.901 120.400 0.104 0.000 2.390 248 D HA 0.392 5.033 4.640 0.003 0.000 0.249 248 D C 0.570 176.895 176.300 0.042 0.000 1.144 248 D CA 0.452 54.511 54.000 0.098 0.000 0.880 248 D CB 1.108 42.015 40.800 0.179 0.000 1.182 248 D HN 0.664 nan 8.370 nan 0.000 0.451 249 T N -1.610 112.973 114.554 0.048 0.000 2.864 249 T HA 0.754 5.106 4.350 0.003 0.000 0.289 249 T C -0.409 174.283 174.700 -0.014 0.000 1.082 249 T CA -0.927 61.173 62.100 0.000 0.000 1.009 249 T CB 1.927 70.805 68.868 0.016 0.000 1.234 249 T HN 0.121 nan 8.240 nan 0.000 0.526 250 S N -0.345 115.326 115.700 -0.049 0.000 2.540 250 S HA 0.581 5.052 4.470 0.003 0.000 0.275 250 S C -0.729 173.821 174.600 -0.082 0.000 1.123 250 S CA -0.928 57.241 58.200 -0.051 0.000 0.907 250 S CB 0.671 63.839 63.200 -0.054 0.000 1.081 250 S HN 0.737 nan 8.310 nan 0.000 0.476 251 I N 4.437 124.950 120.570 -0.094 0.000 2.662 251 I HA 0.111 4.283 4.170 0.003 0.000 0.285 251 I C 0.689 176.727 176.117 -0.130 0.000 1.161 251 I CA 0.449 61.673 61.300 -0.126 0.000 1.415 251 I CB 0.092 38.009 38.000 -0.139 0.000 1.385 251 I HN 0.821 nan 8.210 nan 0.000 0.552 252 L N 6.072 127.223 121.223 -0.120 0.000 4.625 252 L HA -0.313 4.028 4.340 0.003 0.000 0.428 252 L C 1.327 178.128 176.870 -0.116 0.000 1.129 252 L CA 0.641 55.411 54.840 -0.116 0.000 0.978 252 L CB -2.088 39.881 42.059 -0.151 0.000 2.043 252 L HN 1.107 nan 8.230 nan 0.000 0.847 253 G N 0.158 108.896 108.800 -0.104 0.000 2.168 253 G HA2 -0.343 3.619 3.960 0.003 0.000 0.263 253 G HA3 -0.343 3.619 3.960 0.003 0.000 0.263 253 G C 0.390 175.227 174.900 -0.105 0.000 0.977 253 G CA 0.471 45.514 45.100 -0.095 0.000 0.659 253 G HN 0.883 nan 8.290 nan 0.000 0.533 254 I N -1.181 119.285 120.570 -0.173 0.000 2.815 254 I HA 0.564 4.736 4.170 0.003 0.000 0.291 254 I C 0.883 176.994 176.117 -0.010 0.000 1.209 254 I CA 0.546 61.702 61.300 -0.240 0.000 1.431 254 I CB 0.839 38.438 38.000 -0.667 0.000 1.351 254 I HN 0.789 nan 8.210 nan 0.000 0.585 255 G N 3.963 112.875 108.800 0.187 0.000 2.335 255 G HA2 0.254 4.215 3.960 0.003 0.000 0.291 255 G HA3 0.254 4.215 3.960 0.003 0.000 0.291 255 G C -1.432 173.622 174.900 0.257 0.000 1.261 255 G CA -0.784 44.436 45.100 0.200 0.000 0.871 255 G HN 0.900 nan 8.290 nan 0.000 0.491 256 E N 0.785 121.133 120.200 0.247 0.000 2.452 256 E HA 0.445 4.797 4.350 0.003 0.000 0.261 256 E C 1.246 177.964 176.600 0.197 0.000 0.987 256 E CA 0.734 57.247 56.400 0.188 0.000 0.926 256 E CB 0.180 29.985 29.700 0.174 0.000 0.934 256 E HN 0.743 nan 8.360 nan 0.000 0.452 257 R N 2.084 122.643 120.500 0.099 0.000 3.910 257 R HA -0.317 4.025 4.340 0.003 0.000 0.415 257 R C 0.798 177.178 176.300 0.133 0.000 0.241 257 R CA 1.603 57.755 56.100 0.086 0.000 1.327 257 R CB -1.546 28.796 30.300 0.070 0.000 1.012 257 R HN 0.855 nan 8.270 nan 0.000 0.557 258 N N 2.325 121.104 118.700 0.132 0.000 2.370 258 N HA 0.111 4.853 4.740 0.003 0.000 0.198 258 N C 0.789 176.371 175.510 0.120 0.000 1.156 258 N CA 1.256 54.383 53.050 0.128 0.000 0.839 258 N CB 0.524 39.061 38.487 0.084 0.000 0.989 258 N HN 0.886 nan 8.380 nan 0.000 0.468 259 G N 0.495 109.388 108.800 0.156 0.000 2.542 259 G HA2 -0.205 3.757 3.960 0.003 0.000 0.235 259 G HA3 -0.205 3.757 3.960 0.003 0.000 0.235 259 G C -0.309 174.500 174.900 -0.153 0.000 1.286 259 G CA 0.131 45.254 45.100 0.040 0.000 0.904 259 G HN 0.743 nan 8.290 nan 0.000 0.577 260 I N -4.049 116.380 120.570 -0.235 0.000 3.516 260 I HA 0.785 4.956 4.170 0.003 0.000 0.302 260 I C 0.529 176.536 176.117 -0.182 0.000 1.143 260 I CA -0.602 60.488 61.300 -0.350 0.000 1.003 260 I CB 1.213 38.871 38.000 -0.570 0.000 1.347 260 I HN 0.623 nan 8.210 nan 0.000 0.486 261 T N 3.420 117.880 114.554 -0.156 0.000 2.778 261 T HA 0.142 4.493 4.350 0.003 0.000 0.282 261 T C -2.378 172.265 174.700 -0.094 0.000 0.983 261 T CA -0.079 61.967 62.100 -0.091 0.000 1.193 261 T CB -0.689 68.163 68.868 -0.027 0.000 0.938 261 T HN 0.379 nan 8.240 nan 0.000 0.523 262 P HA 0.120 nan 4.420 nan 0.000 0.271 262 P C 0.913 178.164 177.300 -0.082 0.000 1.216 262 P CA -0.629 62.420 63.100 -0.084 0.000 0.776 262 P CB 0.572 32.238 31.700 -0.056 0.000 0.881 263 L N 4.116 125.291 121.223 -0.080 0.000 1.994 263 L HA -0.071 4.270 4.340 0.003 0.000 0.208 263 L C 2.213 179.045 176.870 -0.063 0.000 1.071 263 L CA 2.693 57.487 54.840 -0.077 0.000 0.745 263 L CB -1.703 40.274 42.059 -0.136 0.000 0.892 263 L HN 0.508 nan 8.230 nan 0.000 0.431 264 G N -1.208 107.552 108.800 -0.067 0.000 2.418 264 G HA2 -0.231 3.731 3.960 0.003 0.000 0.217 264 G HA3 -0.231 3.731 3.960 0.003 0.000 0.217 264 G C 1.593 176.467 174.900 -0.043 0.000 1.158 264 G CA 0.871 45.958 45.100 -0.022 0.000 0.771 264 G HN 0.674 nan 8.290 nan 0.000 0.545 265 A N 0.384 123.128 122.820 -0.127 0.000 1.902 265 A HA 0.053 4.375 4.320 0.003 0.000 0.217 265 A C 2.349 179.783 177.584 -0.251 0.000 1.181 265 A CA 1.678 53.483 52.037 -0.388 0.000 0.623 265 A CB -0.458 18.058 19.000 -0.806 0.000 0.818 265 A HN 0.414 nan 8.150 nan 0.000 0.443 266 L N -0.106 121.039 121.223 -0.129 0.000 2.012 266 L HA -0.125 4.216 4.340 0.003 0.000 0.210 266 L C 2.304 179.218 176.870 0.072 0.000 1.073 266 L CA 1.757 56.581 54.840 -0.026 0.000 0.748 266 L CB -0.568 41.506 42.059 0.025 0.000 0.891 266 L HN 0.418 nan 8.230 nan 0.000 0.431 267 L N -0.910 120.363 121.223 0.082 0.000 2.083 267 L HA -0.163 4.179 4.340 0.003 0.000 0.209 267 L C 2.656 179.679 176.870 0.256 0.000 1.083 267 L CA 1.056 55.999 54.840 0.172 0.000 0.752 267 L CB -0.988 41.154 42.059 0.138 0.000 0.899 267 L HN 0.363 nan 8.230 nan 0.000 0.433 268 A N 0.050 122.954 122.820 0.140 0.000 1.877 268 A HA -0.184 4.138 4.320 0.003 0.000 0.216 268 A C 1.727 179.423 177.584 0.187 0.000 1.186 268 A CA 0.904 53.011 52.037 0.117 0.000 0.620 268 A CB -0.387 18.565 19.000 -0.080 0.000 0.822 268 A HN 0.274 nan 8.150 nan 0.000 0.443 272 V N 1.021 121.158 119.914 0.372 0.000 2.427 272 V HA -0.223 3.898 4.120 0.003 0.000 0.248 272 V C 2.070 178.227 176.094 0.105 0.000 1.051 272 V CA 2.683 65.101 62.300 0.197 0.000 1.048 272 V CB -0.963 30.982 31.823 0.203 0.000 0.666 272 V HN 0.603 nan 8.190 nan 0.000 0.456 273 T N -1.014 113.637 114.554 0.162 0.000 2.708 273 T HA -0.125 4.226 4.350 0.003 0.000 0.266 273 T C 0.935 175.715 174.700 0.133 0.000 1.037 273 T CA 1.707 63.911 62.100 0.173 0.000 1.146 273 T CB -0.100 68.943 68.868 0.291 0.000 0.865 273 T HN 0.454 nan 8.240 nan 0.000 0.435 274 D N -0.150 120.341 120.400 0.151 0.000 2.337 274 D HA 0.196 4.837 4.640 0.003 0.000 0.238 274 D C 0.665 177.021 176.300 0.092 0.000 1.331 274 D CA -0.365 53.711 54.000 0.127 0.000 0.967 274 D CB 0.620 41.533 40.800 0.189 0.000 1.382 274 D HN -0.149 nan 8.370 nan 0.000 0.549 275 R N 1.833 122.282 120.500 -0.086 0.000 2.075 275 R HA -0.083 4.258 4.340 0.003 0.000 0.232 275 R C 1.140 177.419 176.300 -0.035 0.000 1.126 275 R CA 0.942 56.876 56.100 -0.278 0.000 0.963 275 R CB 0.314 30.314 30.300 -0.500 0.000 0.858 275 R HN 0.433 nan 8.270 nan 0.000 0.435 276 E N -0.279 119.955 120.200 0.056 0.000 2.110 276 E HA -0.217 4.135 4.350 0.003 0.000 0.193 276 E C 1.732 178.476 176.600 0.241 0.000 0.988 276 E CA 1.047 57.548 56.400 0.168 0.000 0.804 276 E CB -0.432 29.322 29.700 0.089 0.000 0.745 276 E HN 0.370 nan 8.360 nan 0.000 0.458 277 Y N 1.376 121.714 120.300 0.063 0.000 2.145 277 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 277 Y C 2.111 178.060 175.900 0.081 0.000 1.145 277 Y CA 1.227 59.357 58.100 0.050 0.000 1.148 277 Y CB -0.237 38.250 38.460 0.046 0.000 0.981 277 Y HN -0.077 nan 8.280 nan 0.000 0.507 278 I N 0.264 120.846 120.570 0.020 0.000 2.286 278 I HA -0.231 3.941 4.170 0.003 0.000 0.245 278 I C 2.501 178.629 176.117 0.018 0.000 1.104 278 I CA 1.999 63.309 61.300 0.017 0.000 1.397 278 I CB -1.921 36.240 38.000 0.269 0.000 1.072 278 I HN 0.413 nan 8.210 nan 0.000 0.417 279 T N -1.820 112.749 114.554 0.025 0.000 2.833 279 T HA -0.203 4.149 4.350 0.003 0.000 0.269 279 T C 1.755 176.304 174.700 -0.252 0.000 1.054 279 T CA 1.477 63.513 62.100 -0.107 0.000 1.135 279 T CB -0.670 68.112 68.868 -0.144 0.000 0.869 279 T HN 0.363 nan 8.240 nan 0.000 0.466 280 H N 0.169 119.156 119.070 -0.138 0.000 2.525 280 H HA 0.369 4.927 4.556 0.003 0.000 0.275 280 H C 2.293 177.449 175.328 -0.285 0.000 0.984 280 H CA 0.794 56.740 56.048 -0.170 0.000 1.264 280 H CB 0.176 29.868 29.762 -0.117 0.000 1.432 280 H HN 0.344 nan 8.280 nan 0.000 0.549 281 K N -0.182 120.010 120.400 -0.347 0.000 2.166 281 K HA 0.009 4.330 4.320 0.003 0.000 0.201 281 K C -0.556 175.523 176.600 -0.867 0.000 1.052 281 K CA 0.559 56.434 56.287 -0.686 0.000 0.969 281 K CB 0.442 32.288 32.500 -1.090 0.000 0.761 281 K HN 0.132 nan 8.250 nan 0.000 0.459 282 Y N 0.680 120.744 120.300 -0.394 0.000 2.509 282 Y HA 0.313 4.865 4.550 0.003 0.000 0.341 282 Y C -0.424 175.130 175.900 -0.575 0.000 1.038 282 Y CA -1.046 56.694 58.100 -0.600 0.000 1.089 282 Y CB 1.564 39.615 38.460 -0.681 0.000 1.241 282 Y HN -0.313 nan 8.280 nan 0.000 0.468 283 K N 3.273 123.324 120.400 -0.582 0.000 2.222 283 K HA 0.228 4.550 4.320 0.003 0.000 0.243 283 K C 0.458 176.939 176.600 -0.199 0.000 1.160 283 K CA 0.057 56.154 56.287 -0.317 0.000 1.090 283 K CB -0.027 32.368 32.500 -0.174 0.000 1.694 283 K HN 0.711 nan 8.250 nan 0.000 0.361 284 L N 1.294 122.443 121.223 -0.123 0.000 2.191 284 L HA -0.232 4.110 4.340 0.003 0.000 0.212 284 L C 1.909 178.894 176.870 0.193 0.000 1.103 284 L CA 0.965 55.861 54.840 0.092 0.000 0.769 284 L CB -0.462 41.552 42.059 -0.075 0.000 0.908 284 L HN 0.572 nan 8.230 nan 0.000 0.438 285 N N -1.114 117.637 118.700 0.084 0.000 2.515 285 N HA -0.166 4.575 4.740 0.003 0.000 0.185 285 N C 1.478 177.069 175.510 0.135 0.000 1.109 285 N CA 0.737 53.844 53.050 0.096 0.000 0.903 285 N CB -0.142 38.363 38.487 0.030 0.000 0.969 285 N HN 0.274 nan 8.380 nan 0.000 0.450 286 Q N -0.222 119.703 119.800 0.208 0.000 2.282 286 Q HA 0.184 4.525 4.340 0.003 0.000 0.206 286 Q C 1.375 177.502 176.000 0.212 0.000 0.878 286 Q CA -0.207 55.722 55.803 0.211 0.000 0.944 286 Q CB 0.144 29.016 28.738 0.224 0.000 1.100 286 Q HN 0.343 nan 8.270 nan 0.000 0.509 287 L N 1.032 122.414 121.223 0.264 0.000 2.046 287 L HA -0.142 4.200 4.340 0.003 0.000 0.208 287 L C 2.444 179.319 176.870 0.009 0.000 1.077 287 L CA 1.881 56.774 54.840 0.087 0.000 0.747 287 L CB -0.322 41.853 42.059 0.193 0.000 0.896 287 L HN 0.091 nan 8.230 nan 0.000 0.432 288 R N -0.671 119.863 120.500 0.057 0.000 2.083 288 R HA -0.175 4.166 4.340 0.003 0.000 0.237 288 R C 2.081 178.396 176.300 0.026 0.000 1.137 288 R CA 1.734 57.855 56.100 0.035 0.000 0.951 288 R CB -0.277 30.055 30.300 0.054 0.000 0.851 288 R HN 0.407 nan 8.270 nan 0.000 0.434 289 E N 0.636 120.863 120.200 0.045 0.000 2.150 289 E HA -0.182 4.170 4.350 0.003 0.000 0.193 289 E C 1.967 178.564 176.600 -0.006 0.000 0.985 289 E CA 0.757 57.183 56.400 0.043 0.000 0.814 289 E CB -0.209 29.521 29.700 0.051 0.000 0.752 289 E HN 0.277 nan 8.360 nan 0.000 0.466 290 L N 1.715 122.910 121.223 -0.047 0.000 2.017 290 L HA -0.155 4.187 4.340 0.003 0.000 0.208 290 L C 1.959 178.762 176.870 -0.112 0.000 1.073 290 L CA 1.825 56.596 54.840 -0.115 0.000 0.745 290 L CB -0.338 41.570 42.059 -0.252 0.000 0.894 290 L HN 0.016 nan 8.230 nan 0.000 0.432 291 E N -0.762 119.377 120.200 -0.102 0.000 2.106 291 E HA -0.194 4.158 4.350 0.003 0.000 0.192 291 E C 1.844 178.416 176.600 -0.046 0.000 0.984 291 E CA 1.092 57.442 56.400 -0.083 0.000 0.806 291 E CB -0.142 29.514 29.700 -0.074 0.000 0.750 291 E HN 0.522 nan 8.360 nan 0.000 0.458 292 N N 0.991 119.679 118.700 -0.021 0.000 2.120 292 N HA -0.148 4.594 4.740 0.003 0.000 0.188 292 N C 1.816 177.329 175.510 0.006 0.000 1.024 292 N CA 0.566 53.617 53.050 0.003 0.000 0.852 292 N CB -0.352 38.151 38.487 0.026 0.000 1.003 292 N HN 0.086 nan 8.380 nan 0.000 0.424 293 L N 0.757 121.977 121.223 -0.006 0.000 2.013 293 L HA -0.122 4.219 4.340 0.003 0.000 0.212 293 L C 1.946 178.815 176.870 -0.003 0.000 1.073 293 L CA 1.470 56.304 54.840 -0.010 0.000 0.753 293 L CB -0.595 41.440 42.059 -0.039 0.000 0.890 293 L HN -0.060 nan 8.230 nan 0.000 0.432 294 V N -0.252 119.648 119.914 -0.022 0.000 2.379 294 V HA -0.196 3.926 4.120 0.003 0.000 0.245 294 V C 2.758 178.880 176.094 0.047 0.000 1.044 294 V CA 1.429 63.738 62.300 0.015 0.000 1.036 294 V CB -1.143 30.660 31.823 -0.033 0.000 0.664 294 V HN 0.604 nan 8.190 nan 0.000 0.453 295 A N 0.164 122.987 122.820 0.006 0.000 1.940 295 A HA -0.319 4.002 4.320 0.003 0.000 0.219 295 A C 2.017 179.632 177.584 0.052 0.000 1.176 295 A CA 2.319 54.363 52.037 0.012 0.000 0.631 295 A CB -0.696 18.301 19.000 -0.004 0.000 0.814 295 A HN 0.627 nan 8.150 nan 0.000 0.446 296 D N -0.453 119.979 120.400 0.054 0.000 2.117 296 D HA -0.003 4.639 4.640 0.003 0.000 0.198 296 D C 2.002 178.364 176.300 0.102 0.000 0.982 296 D CA 1.546 55.585 54.000 0.065 0.000 0.828 296 D CB -0.182 40.647 40.800 0.048 0.000 0.967 296 D HN 0.334 nan 8.370 nan 0.000 0.464 297 A N -0.014 122.889 122.820 0.139 0.000 1.930 297 A HA -0.056 4.266 4.320 0.003 0.000 0.217 297 A C 2.200 179.917 177.584 0.223 0.000 1.175 297 A CA 1.760 53.929 52.037 0.220 0.000 0.627 297 A CB -0.609 18.602 19.000 0.352 0.000 0.815 297 A HN 0.402 nan 8.150 nan 0.000 0.443 298 V N -3.311 116.723 119.914 0.201 0.000 3.542 298 V HA 0.264 4.386 4.120 0.003 0.000 0.296 298 V C 0.080 176.304 176.094 0.217 0.000 1.364 298 V CA 0.582 63.010 62.300 0.213 0.000 1.118 298 V CB -1.219 30.734 31.823 0.216 0.000 0.972 298 V HN 0.591 nan 8.190 nan 0.000 0.430 299 E N -0.147 120.144 120.200 0.152 0.000 2.320 299 E HA -0.170 4.181 4.350 0.003 0.000 0.234 299 E C 0.021 176.695 176.600 0.123 0.000 1.183 299 E CA 0.621 57.094 56.400 0.122 0.000 0.713 299 E CB -1.958 27.810 29.700 0.114 0.000 1.226 299 E HN 1.032 nan 8.360 nan 0.000 0.382 300 V N -3.066 116.913 119.914 0.107 0.000 3.113 300 V HA 0.540 4.662 4.120 0.003 0.000 0.316 300 V C 0.136 176.261 176.094 0.053 0.000 1.125 300 V CA -1.116 61.240 62.300 0.093 0.000 1.026 300 V CB 2.021 33.906 31.823 0.103 0.000 1.080 300 V HN 0.168 nan 8.190 nan 0.000 0.444 301 Q N 1.456 121.285 119.800 0.048 0.000 2.230 301 Q HA 0.546 4.887 4.340 0.003 0.000 0.248 301 Q C -0.756 175.251 176.000 0.012 0.000 0.915 301 Q CA -0.875 54.949 55.803 0.035 0.000 0.900 301 Q CB 1.940 30.707 28.738 0.048 0.000 1.229 301 Q HN 0.616 nan 8.270 nan 0.000 0.439 302 I N 3.630 124.201 120.570 0.002 0.000 2.505 302 I HA 0.121 4.293 4.170 0.003 0.000 0.287 302 I C -2.085 174.012 176.117 -0.035 0.000 1.104 302 I CA -2.138 59.145 61.300 -0.027 0.000 1.387 302 I CB -0.187 37.798 38.000 -0.024 0.000 1.404 302 I HN 0.280 nan 8.210 nan 0.000 0.528 303 P HA -0.019 nan 4.420 nan 0.000 0.266 303 P C 0.842 178.007 177.300 -0.225 0.000 1.195 303 P CA -0.059 62.936 63.100 -0.175 0.000 0.768 303 P CB 0.257 31.779 31.700 -0.296 0.000 0.838 304 F N 1.361 121.260 119.950 -0.084 0.000 2.202 304 F HA -0.136 4.393 4.527 0.002 0.000 0.301 304 F C 1.191 176.910 175.800 -0.134 0.000 1.082 304 F CA 1.358 59.303 58.000 -0.091 0.000 1.313 304 F CB -1.169 37.787 39.000 -0.073 0.000 1.024 304 F HN 0.129 nan 8.300 nan 0.000 0.495 305 N N 0.726 118.914 118.700 -0.855 0.000 2.268 305 N HA 0.020 4.761 4.740 0.003 0.000 0.204 305 N C -0.593 174.552 175.510 -0.609 0.000 1.124 305 N CA -0.127 52.554 53.050 -0.615 0.000 0.838 305 N CB -0.703 37.355 38.487 -0.715 0.000 0.994 305 N HN 0.289 nan 8.380 nan 0.000 0.489 306 N N 0.433 118.841 118.700 -0.487 0.000 2.458 306 N HA -0.076 4.666 4.740 0.003 0.000 0.258 306 N C -0.727 174.533 175.510 -0.416 0.000 1.219 306 N CA -0.054 52.733 53.050 -0.438 0.000 0.902 306 N CB 0.263 38.609 38.487 -0.235 0.000 1.076 306 N HN 0.028 nan 8.380 nan 0.000 0.455 307 Y N 4.876 125.055 120.300 -0.202 0.000 2.810 307 Y HA -0.015 4.537 4.550 0.003 0.000 0.332 307 Y C 1.799 177.544 175.900 -0.258 0.000 1.243 307 Y CA 0.471 58.431 58.100 -0.233 0.000 1.537 307 Y CB -0.134 38.209 38.460 -0.195 0.000 1.265 307 Y HN 0.529 nan 8.280 nan 0.000 0.572 308 I N -0.755 119.663 120.570 -0.252 0.000 4.519 308 I HA -0.529 3.642 4.170 0.003 0.000 0.056 308 I C 1.679 177.757 176.117 -0.065 0.000 0.610 308 I CA 2.037 63.160 61.300 -0.294 0.000 0.951 308 I CB -1.275 36.492 38.000 -0.388 0.000 0.858 308 I HN 0.743 nan 8.210 nan 0.000 0.164 309 T N -0.485 114.030 114.554 -0.065 0.000 3.040 309 T HA 0.437 4.789 4.350 0.003 0.000 0.250 309 T C 0.967 175.644 174.700 -0.039 0.000 1.058 309 T CA 0.422 62.512 62.100 -0.017 0.000 0.988 309 T CB -0.130 68.730 68.868 -0.014 0.000 0.993 309 T HN 0.677 nan 8.240 nan 0.000 0.519 313 A N 0.062 122.785 122.820 -0.162 0.000 1.933 313 A HA 0.050 4.372 4.320 0.003 0.000 0.218 313 A C 0.779 178.032 177.584 -0.551 0.000 1.175 313 A CA 1.687 53.513 52.037 -0.352 0.000 0.628 313 A CB -0.468 18.281 19.000 -0.418 0.000 0.814 313 A HN 0.528 nan 8.150 nan 0.000 0.444 314 F N 0.941 120.687 119.950 -0.340 0.000 2.883 314 F HA 0.275 4.803 4.527 0.002 0.000 0.312 314 F C 0.674 176.246 175.800 -0.379 0.000 1.246 314 F CA 0.108 57.711 58.000 -0.662 0.000 1.238 314 F CB 0.477 38.999 39.000 -0.798 0.000 1.195 314 F HN 0.112 nan 8.300 nan 0.000 0.526 315 T N -3.195 111.299 114.554 -0.099 0.000 2.893 315 T HA 0.549 4.900 4.350 0.003 0.000 0.291 315 T C -0.826 173.773 174.700 -0.168 0.000 1.028 315 T CA -0.730 61.324 62.100 -0.078 0.000 0.995 315 T CB 2.057 70.907 68.868 -0.029 0.000 1.051 315 T HN 0.075 nan 8.240 nan 0.000 0.470 316 H N 0.772 119.830 119.070 -0.021 0.000 2.622 316 H HA 0.575 5.132 4.556 0.003 0.000 0.363 316 H C -0.537 174.756 175.328 -0.059 0.000 1.151 316 H CA -0.882 55.098 56.048 -0.113 0.000 1.184 316 H CB 2.179 31.703 29.762 -0.398 0.000 1.643 316 H HN 0.544 nan 8.280 nan 0.000 0.531 317 K N 1.128 121.607 120.400 0.133 0.000 2.297 317 K HA 0.529 4.851 4.320 0.003 0.000 0.286 317 K C -0.707 175.967 176.600 0.124 0.000 1.053 317 K CA -0.389 55.970 56.287 0.120 0.000 0.940 317 K CB 0.580 33.157 32.500 0.129 0.000 1.019 317 K HN 0.724 nan 8.250 nan 0.000 0.475 318 A N 2.825 125.722 122.820 0.128 0.000 2.320 318 A HA 0.865 5.187 4.320 0.003 0.000 0.334 318 A C 0.168 177.790 177.584 0.063 0.000 1.147 318 A CA 0.123 52.231 52.037 0.118 0.000 0.820 318 A CB 0.854 19.950 19.000 0.159 0.000 1.218 318 A HN 0.945 nan 8.150 nan 0.000 0.482 319 G N -0.166 108.651 108.800 0.027 0.000 2.396 319 G HA2 0.117 4.079 3.960 0.003 0.000 0.254 319 G HA3 0.117 4.079 3.960 0.003 0.000 0.254 319 G C 0.494 175.354 174.900 -0.066 0.000 1.248 319 G CA 0.428 45.507 45.100 -0.035 0.000 1.033 319 G HN 1.990 nan 8.290 nan 0.000 0.502 320 I N -2.176 118.296 120.570 -0.164 0.000 2.614 320 I HA 0.092 4.264 4.170 0.003 0.000 0.258 320 I C 1.950 178.019 176.117 -0.079 0.000 1.189 320 I CA 2.409 63.624 61.300 -0.141 0.000 1.462 320 I CB -0.746 37.155 38.000 -0.164 0.000 1.092 320 I HN 0.586 nan 8.210 nan 0.000 0.442 321 H N 1.090 120.169 119.070 0.016 0.000 2.495 321 H HA 0.206 4.763 4.556 0.002 0.000 0.287 321 H C 2.339 177.679 175.328 0.019 0.000 1.033 321 H CA 0.619 56.676 56.048 0.015 0.000 1.307 321 H CB 0.046 29.816 29.762 0.013 0.000 1.401 321 H HN 0.506 nan 8.280 nan 0.000 0.555 322 A N 1.243 124.134 122.820 0.117 0.000 2.067 322 A HA -0.108 4.214 4.320 0.003 0.000 0.219 322 A C 1.813 179.435 177.584 0.064 0.000 1.158 322 A CA 0.898 52.985 52.037 0.083 0.000 0.661 322 A CB -0.043 18.995 19.000 0.063 0.000 0.801 322 A HN 0.171 nan 8.150 nan 0.000 0.452 323 K N 0.208 120.640 120.400 0.053 0.000 2.589 323 K HA 0.149 4.471 4.320 0.003 0.000 0.192 323 K C 1.547 178.173 176.600 0.044 0.000 1.029 323 K CA 0.697 57.008 56.287 0.040 0.000 1.031 323 K CB -0.283 32.233 32.500 0.026 0.000 0.821 323 K HN 0.469 nan 8.250 nan 0.000 0.502 324 A N 1.415 124.268 122.820 0.055 0.000 2.167 324 A HA 0.043 4.364 4.320 0.003 0.000 0.214 324 A C 1.222 178.822 177.584 0.027 0.000 1.151 324 A CA 0.340 52.401 52.037 0.040 0.000 0.735 324 A CB -0.364 18.660 19.000 0.040 0.000 0.802 324 A HN 0.395 nan 8.150 nan 0.000 0.467 325 I N -5.778 114.816 120.570 0.040 0.000 3.067 325 I HA 0.474 4.646 4.170 0.003 0.000 0.312 325 I C 0.671 176.825 176.117 0.062 0.000 1.073 325 I CA -0.937 60.391 61.300 0.047 0.000 1.016 325 I CB 1.476 39.518 38.000 0.071 0.000 1.227 325 I HN -0.060 nan 8.210 nan 0.000 0.456 326 L N 1.859 123.126 121.223 0.075 0.000 2.145 326 L HA 0.316 4.658 4.340 0.003 0.000 0.201 326 L C 1.534 178.442 176.870 0.063 0.000 1.075 326 L CA 0.816 55.693 54.840 0.061 0.000 0.773 326 L CB -0.366 41.725 42.059 0.053 0.000 0.936 326 L HN 0.810 nan 8.230 nan 0.000 0.451 327 A N 1.047 123.931 122.820 0.107 0.000 2.304 327 A HA 0.293 4.615 4.320 0.003 0.000 0.271 327 A C -0.242 177.335 177.584 -0.012 0.000 1.091 327 A CA -0.559 51.492 52.037 0.023 0.000 0.812 327 A CB -0.071 18.900 19.000 -0.049 0.000 1.056 327 A HN 0.480 nan 8.150 nan 0.000 0.489 328 N N 1.566 120.216 118.700 -0.084 0.000 2.412 328 N HA 0.137 4.879 4.740 0.003 0.000 0.254 328 N C -2.419 172.982 175.510 -0.181 0.000 1.232 328 N CA -0.769 52.222 53.050 -0.099 0.000 0.880 328 N CB -0.158 38.271 38.487 -0.096 0.000 1.076 328 N HN 0.228 nan 8.380 nan 0.000 0.458 329 P HA -0.249 nan 4.420 nan 0.000 0.217 329 P C 1.093 177.977 177.300 -0.694 0.000 1.151 329 P CA 1.728 64.636 63.100 -0.321 0.000 0.849 329 P CB -0.043 31.442 31.700 -0.357 0.000 0.787 330 S N -2.312 113.051 115.700 -0.562 0.000 2.547 330 S HA -0.085 4.387 4.470 0.003 0.000 0.235 330 S C 1.586 175.976 174.600 -0.350 0.000 0.980 330 S CA 1.333 59.259 58.200 -0.457 0.000 0.941 330 S CB -1.662 61.468 63.200 -0.116 0.000 0.763 330 S HN 0.130 nan 8.310 nan 0.000 0.532 331 T N 0.759 115.030 114.554 -0.473 0.000 2.881 331 T HA -0.036 4.316 4.350 0.003 0.000 0.270 331 T C -0.311 174.029 174.700 -0.600 0.000 1.068 331 T CA 1.037 62.770 62.100 -0.611 0.000 1.131 331 T CB -0.448 67.823 68.868 -0.993 0.000 0.871 331 T HN 0.609 nan 8.240 nan 0.000 0.479 332 Y N 1.667 121.903 120.300 -0.108 0.000 2.854 332 Y HA 0.474 5.026 4.550 0.002 0.000 0.330 332 Y C 0.333 176.225 175.900 -0.015 0.000 1.037 332 Y CA -1.503 56.575 58.100 -0.037 0.000 1.263 332 Y CB 0.092 38.538 38.460 -0.023 0.000 1.120 332 Y HN 0.165 nan 8.280 nan 0.000 0.532 333 E N 2.253 122.515 120.200 0.104 0.000 4.129 333 E HA 0.113 4.465 4.350 0.003 0.000 0.222 333 E C 0.682 177.444 176.600 0.271 0.000 1.179 333 E CA -0.022 56.454 56.400 0.126 0.000 1.334 333 E CB 0.567 30.250 29.700 -0.029 0.000 1.202 333 E HN 0.570 nan 8.360 nan 0.000 0.428 334 I N 0.765 121.487 120.570 0.254 0.000 2.335 334 I HA -0.179 3.993 4.170 0.003 0.000 0.251 334 I C 0.354 176.713 176.117 0.403 0.000 1.129 334 I CA 1.513 62.971 61.300 0.265 0.000 1.402 334 I CB 0.228 38.342 38.000 0.190 0.000 1.069 334 I HN 0.261 nan 8.210 nan 0.000 0.424 335 L N 0.978 122.448 121.223 0.411 0.000 2.295 335 L HA 0.302 4.644 4.340 0.003 0.000 0.285 335 L C 0.208 177.526 176.870 0.745 0.000 1.035 335 L CA -0.528 54.627 54.840 0.524 0.000 0.806 335 L CB 0.981 43.109 42.059 0.115 0.000 1.214 335 L HN -0.088 nan 8.230 nan 0.000 0.426 336 K N 5.185 126.024 120.400 0.730 0.000 2.262 336 K HA 0.284 4.606 4.320 0.003 0.000 0.282 336 K C -1.698 175.144 176.600 0.403 0.000 1.066 336 K CA -1.711 54.909 56.287 0.555 0.000 0.901 336 K CB 1.571 34.324 32.500 0.421 0.000 1.089 336 K HN 0.203 nan 8.250 nan 0.000 0.476 337 P HA -0.184 nan 4.420 nan 0.000 0.216 337 P C 0.140 177.320 177.300 -0.201 0.000 1.153 337 P CA 1.416 64.151 63.100 -0.609 0.000 0.858 337 P CB 0.303 31.579 31.700 -0.706 0.000 0.789 338 E N -0.267 119.902 120.200 -0.052 0.000 2.204 338 E HA -0.151 4.201 4.350 0.003 0.000 0.195 338 E C 1.661 178.233 176.600 -0.047 0.000 0.990 338 E CA 0.999 57.380 56.400 -0.032 0.000 0.821 338 E CB -0.771 28.932 29.700 0.006 0.000 0.750 338 E HN 0.285 nan 8.360 nan 0.000 0.477 339 D N -0.565 119.802 120.400 -0.054 0.000 2.264 339 D HA -0.106 4.535 4.640 0.003 0.000 0.208 339 D C 0.423 176.421 176.300 -0.504 0.000 0.966 339 D CA 0.848 54.692 54.000 -0.260 0.000 0.864 339 D CB 0.042 40.694 40.800 -0.246 0.000 0.933 339 D HN 0.253 nan 8.370 nan 0.000 0.499 340 F N -0.131 119.770 119.950 -0.081 0.000 2.668 340 F HA 0.381 4.909 4.527 0.003 0.000 0.301 340 F C 1.452 177.203 175.800 -0.082 0.000 1.106 340 F CA -0.064 57.891 58.000 -0.075 0.000 1.289 340 F CB 0.552 39.509 39.000 -0.072 0.000 1.006 340 F HN -0.116 nan 8.300 nan 0.000 0.535 344 R N -0.535 119.916 120.500 -0.081 0.000 2.765 344 R HA 0.576 4.917 4.340 0.003 0.000 0.277 344 R C -1.987 174.326 176.300 0.021 0.000 1.028 344 R CA -0.956 55.171 56.100 0.045 0.000 0.860 344 R CB -0.035 30.322 30.300 0.095 0.000 1.270 344 R HN 0.068 nan 8.270 nan 0.000 0.484 345 Y N 0.577 120.945 120.300 0.113 0.000 2.425 345 Y HA 0.255 4.807 4.550 0.003 0.000 0.331 345 Y C 0.493 176.470 175.900 0.128 0.000 1.157 345 Y CA -0.080 58.076 58.100 0.092 0.000 1.372 345 Y CB 1.379 39.840 38.460 0.002 0.000 1.253 345 Y HN 0.246 nan 8.280 nan 0.000 0.536 346 V N 4.766 124.776 119.914 0.161 0.000 2.406 346 V HA 0.082 4.204 4.120 0.003 0.000 0.272 346 V C -0.003 176.183 176.094 0.154 0.000 1.043 346 V CA -0.714 61.680 62.300 0.156 0.000 0.915 346 V CB -0.014 31.843 31.823 0.057 0.000 0.988 346 V HN 0.684 nan 8.190 nan 0.000 0.466 347 H N 3.956 123.107 119.070 0.136 0.000 2.761 347 H HA 0.278 4.835 4.556 0.002 0.000 0.284 347 H C -0.508 174.875 175.328 0.090 0.000 1.105 347 H CA -0.434 55.703 56.048 0.147 0.000 1.352 347 H CB 1.460 31.302 29.762 0.133 0.000 1.423 347 H HN 0.388 nan 8.280 nan 0.000 0.464 348 V N 3.845 123.845 119.914 0.143 0.000 2.385 348 V HA 0.109 4.230 4.120 0.003 0.000 0.269 348 V C 1.231 177.381 176.094 0.094 0.000 1.043 348 V CA 0.115 62.472 62.300 0.096 0.000 0.906 348 V CB 1.270 33.132 31.823 0.064 0.000 0.995 348 V HN 1.003 nan 8.190 nan 0.000 0.467 349 G N 3.610 112.454 108.800 0.073 0.000 2.673 349 G HA2 0.285 4.247 3.960 0.003 0.000 0.208 349 G HA3 0.285 4.247 3.960 0.003 0.000 0.208 349 G C 0.416 175.337 174.900 0.035 0.000 1.128 349 G CA 0.770 45.901 45.100 0.051 0.000 0.805 349 G HN 0.751 nan 8.290 nan 0.000 0.526 350 S N -1.362 114.357 115.700 0.033 0.000 2.656 350 S HA 0.561 5.033 4.470 0.003 0.000 0.273 350 S C -0.890 173.723 174.600 0.022 0.000 1.168 350 S CA -0.925 57.291 58.200 0.026 0.000 0.817 350 S CB 2.092 65.301 63.200 0.014 0.000 1.146 350 S HN 0.224 nan 8.310 nan 0.000 0.475 351 R N 0.500 121.010 120.500 0.017 0.000 2.421 351 R HA 0.261 4.603 4.340 0.003 0.000 0.305 351 R C -0.916 175.384 176.300 -0.000 0.000 1.039 351 R CA -0.219 55.885 56.100 0.007 0.000 1.003 351 R CB -0.207 30.095 30.300 0.003 0.000 0.959 351 R HN 0.621 nan 8.270 nan 0.000 0.427 352 L N 5.232 126.450 121.223 -0.008 0.000 2.325 352 L HA 0.170 4.512 4.340 0.003 0.000 0.284 352 L C 0.364 177.225 176.870 -0.016 0.000 1.089 352 L CA 0.006 54.835 54.840 -0.019 0.000 0.836 352 L CB 1.005 43.044 42.059 -0.032 0.000 1.184 352 L HN 0.744 nan 8.230 nan 0.000 0.444 353 T N 0.093 114.643 114.554 -0.007 0.000 2.887 353 T HA 0.825 5.177 4.350 0.003 0.000 0.288 353 T C 0.420 175.135 174.700 0.024 0.000 1.021 353 T CA -0.018 62.086 62.100 0.007 0.000 1.000 353 T CB 2.165 71.041 68.868 0.013 0.000 1.034 353 T HN 0.890 nan 8.240 nan 0.000 0.467 354 G N 1.677 110.501 108.800 0.041 0.000 2.512 354 G HA2 -0.300 3.661 3.960 0.003 0.000 0.254 354 G HA3 -0.300 3.661 3.960 0.003 0.000 0.254 354 G C 0.285 175.261 174.900 0.127 0.000 1.199 354 G CA 0.416 45.568 45.100 0.087 0.000 0.941 354 G HN 1.107 nan 8.290 nan 0.000 0.569 355 W N 2.435 123.728 121.300 -0.011 0.000 2.595 355 W HA 0.114 4.776 4.660 0.003 0.000 0.257 355 W C 2.382 178.890 176.519 -0.018 0.000 1.267 355 W CA 1.469 58.804 57.345 -0.018 0.000 1.300 355 W CB -0.205 29.243 29.460 -0.020 0.000 1.120 355 W HN 0.456 nan 8.180 nan 0.000 0.618 356 N N 0.569 119.202 118.700 -0.111 0.000 2.120 356 N HA -0.182 4.560 4.740 0.003 0.000 0.188 356 N C 1.826 177.190 175.510 -0.245 0.000 1.024 356 N CA 2.050 54.963 53.050 -0.229 0.000 0.852 356 N CB -0.886 37.549 38.487 -0.086 0.000 1.003 356 N HN 0.246 nan 8.380 nan 0.000 0.424 357 A N 1.771 124.504 122.820 -0.144 0.000 1.873 357 A HA -0.077 4.244 4.320 0.003 0.000 0.215 357 A C 2.202 179.693 177.584 -0.155 0.000 1.186 357 A CA 0.855 52.824 52.037 -0.114 0.000 0.616 357 A CB -0.393 18.576 19.000 -0.051 0.000 0.823 357 A HN 0.084 nan 8.150 nan 0.000 0.442 358 I N 0.234 120.699 120.570 -0.175 0.000 2.142 358 I HA -0.233 3.938 4.170 0.003 0.000 0.240 358 I C 2.436 178.373 176.117 -0.299 0.000 1.078 358 I CA 2.078 63.283 61.300 -0.158 0.000 1.343 358 I CB -1.198 36.804 38.000 0.003 0.000 1.046 358 I HN 0.477 nan 8.210 nan 0.000 0.405 359 K N 0.661 120.669 120.400 -0.653 0.000 2.063 359 K HA -0.220 4.102 4.320 0.003 0.000 0.208 359 K C 2.426 178.795 176.600 -0.385 0.000 1.048 359 K CA 2.060 57.926 56.287 -0.702 0.000 0.928 359 K CB -0.090 31.603 32.500 -1.345 0.000 0.713 359 K HN 0.178 nan 8.250 nan 0.000 0.442 360 S N 0.322 115.831 115.700 -0.318 0.000 2.356 360 S HA -0.185 4.286 4.470 0.003 0.000 0.223 360 S C 2.117 176.634 174.600 -0.139 0.000 1.032 360 S CA 1.519 59.605 58.200 -0.190 0.000 1.005 360 S CB -0.310 62.805 63.200 -0.141 0.000 0.867 360 S HN 0.391 nan 8.310 nan 0.000 0.449 361 R N 1.434 121.858 120.500 -0.127 0.000 2.066 361 R HA 0.216 4.558 4.340 0.003 0.000 0.232 361 R C 2.359 178.602 176.300 -0.094 0.000 1.131 361 R CA 1.812 57.860 56.100 -0.088 0.000 0.955 361 R CB -1.351 28.913 30.300 -0.059 0.000 0.851 361 R HN 0.418 nan 8.270 nan 0.000 0.432 362 A N 0.778 123.528 122.820 -0.118 0.000 1.908 362 A HA -0.200 4.122 4.320 0.003 0.000 0.218 362 A C 2.001 179.495 177.584 -0.149 0.000 1.181 362 A CA 1.887 53.852 52.037 -0.120 0.000 0.627 362 A CB -0.540 18.379 19.000 -0.134 0.000 0.818 362 A HN 0.558 nan 8.150 nan 0.000 0.445 363 E N -1.011 119.090 120.200 -0.164 0.000 2.107 363 E HA -0.216 4.136 4.350 0.003 0.000 0.191 363 E C 2.248 178.771 176.600 -0.128 0.000 0.982 363 E CA 1.070 57.370 56.400 -0.167 0.000 0.809 363 E CB -0.176 29.436 29.700 -0.148 0.000 0.756 363 E HN 0.823 nan 8.360 nan 0.000 0.459 364 Q N 0.816 120.552 119.800 -0.107 0.000 2.124 364 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 364 Q C 1.895 177.833 176.000 -0.104 0.000 0.977 364 Q CA 0.959 56.703 55.803 -0.099 0.000 0.850 364 Q CB 0.069 28.754 28.738 -0.088 0.000 0.901 364 Q HN 0.278 nan 8.270 nan 0.000 0.429 365 L N 0.703 121.875 121.223 -0.086 0.000 2.599 365 L HA 0.039 4.380 4.340 0.003 0.000 0.230 365 L C 0.042 176.887 176.870 -0.042 0.000 1.141 365 L CA -0.151 54.656 54.840 -0.055 0.000 0.877 365 L CB -0.144 41.899 42.059 -0.026 0.000 1.009 365 L HN 0.279 nan 8.230 nan 0.000 0.447 366 N N 0.725 119.376 118.700 -0.083 0.000 2.725 366 N HA -0.171 4.571 4.740 0.003 0.000 0.249 366 N C -0.334 175.126 175.510 -0.083 0.000 1.103 366 N CA 0.773 53.776 53.050 -0.078 0.000 0.707 366 N CB -1.448 37.070 38.487 0.052 0.000 1.043 366 N HN 0.320 nan 8.380 nan 0.000 0.553 367 L N 0.619 121.753 121.223 -0.149 0.000 2.349 367 L HA 0.260 4.602 4.340 0.003 0.000 0.275 367 L C 0.433 177.156 176.870 -0.246 0.000 1.115 367 L CA -0.273 54.524 54.840 -0.072 0.000 0.820 367 L CB 0.527 42.560 42.059 -0.043 0.000 1.135 367 L HN 0.061 nan 8.230 nan 0.000 0.445 368 H N 3.910 122.993 119.070 0.021 0.000 2.638 368 H HA 0.580 5.138 4.556 0.003 0.000 0.303 368 H C -0.618 174.712 175.328 0.003 0.000 1.034 368 H CA -0.465 55.592 56.048 0.015 0.000 1.225 368 H CB 0.898 30.674 29.762 0.025 0.000 1.394 368 H HN 0.368 nan 8.280 nan 0.000 0.477 374 A N 1.680 124.444 122.820 -0.093 0.000 2.125 374 A HA -0.141 4.180 4.320 0.003 0.000 0.219 374 A C 2.000 179.470 177.584 -0.192 0.000 1.156 374 A CA 2.214 54.192 52.037 -0.098 0.000 0.671 374 A CB -0.586 18.360 19.000 -0.090 0.000 0.794 374 A HN 0.335 nan 8.150 nan 0.000 0.459 375 K N 0.939 121.247 120.400 -0.154 0.000 1.967 375 K HA -0.086 4.236 4.320 0.003 0.000 0.212 375 K C 1.311 177.855 176.600 -0.093 0.000 1.044 375 K CA 1.411 57.606 56.287 -0.153 0.000 0.942 375 K CB -0.733 31.704 32.500 -0.105 0.000 0.726 375 K HN 0.692 nan 8.250 nan 0.000 0.440 376 E N 1.196 121.376 120.200 -0.034 0.000 2.422 376 E HA 0.171 4.522 4.350 0.003 0.000 0.267 376 E C 0.694 177.317 176.600 0.039 0.000 1.466 376 E CA 0.007 56.409 56.400 0.003 0.000 1.767 376 E CB -0.163 29.547 29.700 0.018 0.000 1.471 376 E HN 0.589 nan 8.360 nan 0.000 0.446 377 L N -0.597 120.646 121.223 0.033 0.000 2.600 377 L HA 0.151 4.493 4.340 0.003 0.000 0.213 377 L C 2.549 179.475 176.870 0.093 0.000 1.045 377 L CA 1.074 55.963 54.840 0.081 0.000 0.863 377 L CB -0.422 41.692 42.059 0.092 0.000 1.189 377 L HN 0.313 nan 8.230 nan 0.000 0.484 378 T N -0.437 114.170 114.554 0.088 0.000 2.951 378 T HA 0.051 4.403 4.350 0.003 0.000 0.268 378 T C 1.748 176.474 174.700 0.043 0.000 1.073 378 T CA 1.738 63.898 62.100 0.100 0.000 1.134 378 T CB -0.529 68.391 68.868 0.088 0.000 0.884 378 T HN 0.126 nan 8.240 nan 0.000 0.479 379 V N 0.638 120.559 119.914 0.012 0.000 2.719 379 V HA 0.065 4.187 4.120 0.003 0.000 0.252 379 V C 2.655 178.762 176.094 0.022 0.000 1.065 379 V CA 1.700 64.004 62.300 0.007 0.000 1.086 379 V CB -0.471 31.346 31.823 -0.009 0.000 0.700 379 V HN 0.443 nan 8.190 nan 0.000 0.467 380 R N -0.230 120.290 120.500 0.034 0.000 2.075 380 R HA 0.024 4.366 4.340 0.003 0.000 0.226 380 R C 2.342 178.667 176.300 0.041 0.000 1.114 380 R CA 1.509 57.632 56.100 0.039 0.000 0.972 380 R CB -0.338 29.993 30.300 0.051 0.000 0.869 380 R HN 0.594 nan 8.270 nan 0.000 0.437 381 I N 1.522 122.123 120.570 0.052 0.000 2.361 381 I HA -0.170 4.002 4.170 0.003 0.000 0.251 381 I C 2.623 178.764 176.117 0.040 0.000 1.133 381 I CA 2.507 63.838 61.300 0.051 0.000 1.413 381 I CB -1.754 36.285 38.000 0.066 0.000 1.073 381 I HN 0.320 nan 8.210 nan 0.000 0.424 382 K N 1.753 122.176 120.400 0.038 0.000 2.097 382 K HA -0.127 4.195 4.320 0.003 0.000 0.205 382 K C 1.829 178.443 176.600 0.022 0.000 1.050 382 K CA 1.497 57.802 56.287 0.030 0.000 0.938 382 K CB -0.958 31.558 32.500 0.027 0.000 0.718 382 K HN 0.939 nan 8.250 nan 0.000 0.442 383 K N 0.060 120.473 120.400 0.021 0.000 3.173 383 K HA 0.524 4.845 4.320 0.003 0.000 0.255 383 K C -0.387 176.224 176.600 0.018 0.000 1.235 383 K CA -0.352 55.945 56.287 0.017 0.000 1.250 383 K CB -0.445 32.064 32.500 0.015 0.000 1.382 383 K HN 0.211 nan 8.250 nan 0.000 0.421 394 D N 0.432 120.850 120.400 0.029 0.000 2.178 394 D HA -0.045 4.597 4.640 0.003 0.000 0.201 394 D C 2.510 178.832 176.300 0.037 0.000 0.980 394 D CA 1.433 55.453 54.000 0.032 0.000 0.842 394 D CB 0.086 40.902 40.800 0.027 0.000 0.948 394 D HN 0.462 nan 8.370 nan 0.000 0.472 395 V N 1.182 121.114 119.914 0.029 0.000 2.255 395 V HA -0.242 3.879 4.120 0.003 0.000 0.247 395 V C 2.010 178.126 176.094 0.037 0.000 1.051 395 V CA 1.846 64.162 62.300 0.027 0.000 1.018 395 V CB -0.382 31.445 31.823 0.007 0.000 0.641 395 V HN 0.093 nan 8.190 nan 0.000 0.445 396 D N -0.491 119.929 120.400 0.035 0.000 2.144 396 D HA -0.103 4.538 4.640 0.003 0.000 0.200 396 D C 2.441 178.769 176.300 0.047 0.000 0.978 396 D CA 0.998 55.022 54.000 0.039 0.000 0.833 396 D CB -0.197 40.622 40.800 0.032 0.000 0.961 396 D HN 0.385 nan 8.370 nan 0.000 0.470 397 R N 0.149 120.676 120.500 0.045 0.000 2.094 397 R HA -0.097 4.245 4.340 0.003 0.000 0.239 397 R C 2.357 178.689 176.300 0.053 0.000 1.137 397 R CA 0.877 57.003 56.100 0.044 0.000 0.943 397 R CB -0.630 29.695 30.300 0.041 0.000 0.850 397 R HN 0.071 nan 8.270 nan 0.000 0.433 398 V N 1.176 121.131 119.914 0.068 0.000 2.667 398 V HA -0.124 3.998 4.120 0.003 0.000 0.252 398 V C 1.910 178.101 176.094 0.162 0.000 1.065 398 V CA 1.360 63.718 62.300 0.097 0.000 1.083 398 V CB -0.156 31.721 31.823 0.091 0.000 0.692 398 V HN 0.294 nan 8.190 nan 0.000 0.468 399 L N -0.618 120.697 121.223 0.153 0.000 2.591 399 L HA 0.082 4.423 4.340 0.003 0.000 0.228 399 L C 2.401 179.386 176.870 0.191 0.000 1.133 399 L CA 0.348 55.335 54.840 0.246 0.000 0.880 399 L CB -0.431 41.713 42.059 0.141 0.000 1.033 399 L HN 0.245 nan 8.230 nan 0.000 0.450 400 R N 1.016 121.558 120.500 0.069 0.000 2.091 400 R HA -0.222 4.120 4.340 0.003 0.000 0.238 400 R C 1.879 178.127 176.300 -0.087 0.000 1.136 400 R CA 1.805 57.909 56.100 0.008 0.000 0.959 400 R CB -0.016 30.285 30.300 0.002 0.000 0.856 400 R HN 0.420 nan 8.270 nan 0.000 0.437 401 E N -0.630 119.420 120.200 -0.251 0.000 2.086 401 E HA -0.213 4.139 4.350 0.003 0.000 0.200 401 E C -0.087 176.098 176.600 -0.692 0.000 1.012 401 E CA 1.233 57.319 56.400 -0.523 0.000 0.812 401 E CB -0.265 28.880 29.700 -0.924 0.000 0.743 401 E HN 0.345 nan 8.360 nan 0.000 0.453 402 Y N 0.672 120.822 120.300 -0.251 0.000 2.359 402 Y HA 0.092 4.642 4.550 0.001 0.000 0.330 402 Y C 0.756 176.490 175.900 -0.276 0.000 1.143 402 Y CA -0.171 57.746 58.100 -0.305 0.000 1.318 402 Y CB 0.453 38.843 38.460 -0.116 0.000 1.234 402 Y HN 0.032 nan 8.280 nan 0.000 0.522 403 H N 0.874 120.049 119.070 0.175 0.000 2.533 403 H HA 0.675 5.233 4.556 0.004 0.000 0.343 403 H C -0.078 175.324 175.328 0.123 0.000 1.160 403 H CA -1.030 55.086 56.048 0.113 0.000 1.218 403 H CB 1.403 31.212 29.762 0.078 0.000 1.566 403 H HN 0.809 nan 8.280 nan 0.000 0.522 404 A N 0.000 122.957 122.820 0.228 0.000 2.254 404 A HA 0.000 4.322 4.320 0.003 0.000 0.244 404 A CA 0.000 52.143 52.037 0.177 0.000 0.836 404 A CB 0.000 19.075 19.000 0.126 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486