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 3l5o_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXWEIYDA XINGIPEDFL VDELVCGTTH SVIRSGNGVG LGPNRPFETR DATA SEQUENCE XPXLTQNLLG LPLRVAAGCV KSWNYVEASI GLAAINAYYN NPQVAREHGV DATA SEQUENCE IFSDAXXXXX XXNDPFIXSQ NEVKGKKVGV VGHFPHLESL LEPICDLSIL DATA SEQUENCE EWSPEEGDYP LPASEFILPE CDYVYITCAS VVDKTLPRLL ELSRNARRIT DATA SEQUENCE LVGPGTPLAP VLFEHGLQEL SGFXVKDNAR AFRIVAGAEK VKIYSAGQKV DATA SEQUENCE TIKK 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.806 175.800 0.010 0.000 0.967 -2 F CA 0.000 58.005 58.000 0.009 0.000 1.383 -2 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 -1 Q N 2.241 122.045 119.800 0.008 0.000 2.292 -1 Q HA 0.375 4.715 4.340 0.000 0.000 0.235 -1 Q C 0.842 176.857 176.000 0.025 0.000 0.910 -1 Q CA 0.390 56.195 55.803 0.004 0.000 0.952 -1 Q CB -0.464 28.275 28.738 0.002 0.000 1.089 -1 Q HN 0.783 nan 8.270 nan 0.000 0.431 3 E N 1.423 121.771 120.200 0.246 0.000 2.085 3 E HA -0.217 4.133 4.350 0.000 0.000 0.194 3 E C 1.830 178.351 176.600 -0.131 0.000 0.994 3 E CA 1.758 58.220 56.400 0.104 0.000 0.801 3 E CB -0.014 29.766 29.700 0.133 0.000 0.743 3 E HN 0.369 nan 8.360 nan 0.000 0.453 4 I N 0.182 120.634 120.570 -0.196 0.000 2.286 4 I HA -0.296 3.874 4.170 0.000 0.000 0.248 4 I C 1.698 177.602 176.117 -0.354 0.000 1.115 4 I CA 1.207 62.221 61.300 -0.477 0.000 1.392 4 I CB 0.039 37.825 38.000 -0.358 0.000 1.065 4 I HN 0.100 nan 8.210 nan 0.000 0.418 5 Y N 0.974 121.249 120.300 -0.040 0.000 2.163 5 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 5 Y C 2.416 178.306 175.900 -0.017 0.000 1.136 5 Y CA 1.515 59.627 58.100 0.019 0.000 1.147 5 Y CB -0.630 37.935 38.460 0.174 0.000 0.987 5 Y HN 0.199 nan 8.280 nan 0.000 0.509 6 D N 0.434 120.927 120.400 0.154 0.000 2.123 6 D HA -0.101 4.539 4.640 0.000 0.000 0.196 6 D C 1.347 177.651 176.300 0.007 0.000 0.992 6 D CA 1.131 55.170 54.000 0.064 0.000 0.833 6 D CB -0.729 40.117 40.800 0.076 0.000 0.954 6 D HN 0.261 nan 8.370 nan 0.000 0.455 10 N N 1.796 120.507 118.700 0.019 0.000 2.512 10 N HA -0.002 4.738 4.740 0.000 0.000 0.183 10 N C 1.611 177.114 175.510 -0.012 0.000 1.073 10 N CA 1.381 54.430 53.050 -0.002 0.000 0.911 10 N CB -0.061 38.434 38.487 0.013 0.000 0.964 10 N HN 0.520 nan 8.380 nan 0.000 0.447 11 G N 0.059 108.878 108.800 0.031 0.000 2.744 11 G HA2 0.060 4.020 3.960 0.000 0.000 0.211 11 G HA3 0.060 4.020 3.960 0.000 0.000 0.211 11 G C 0.556 175.274 174.900 -0.303 0.000 1.143 11 G CA -0.166 44.946 45.100 0.020 0.000 0.788 11 G HN 0.205 nan 8.290 nan 0.000 0.534 12 I N 2.101 122.421 120.570 -0.417 0.000 2.352 12 I HA 0.210 4.381 4.170 0.000 0.000 0.290 12 I C -2.163 173.639 176.117 -0.525 0.000 1.036 12 I CA -2.082 58.716 61.300 -0.836 0.000 1.336 12 I CB 1.607 39.277 38.000 -0.551 0.000 1.407 12 I HN -0.120 nan 8.210 nan 0.000 0.497 13 P HA 0.075 nan 4.420 nan 0.000 0.271 13 P C 0.391 177.701 177.300 0.017 0.000 1.216 13 P CA -0.208 62.813 63.100 -0.132 0.000 0.776 13 P CB 0.682 32.418 31.700 0.059 0.000 0.881 14 E N 1.098 121.311 120.200 0.021 0.000 2.160 14 E HA -0.220 4.130 4.350 0.000 0.000 0.195 14 E C 0.808 177.451 176.600 0.071 0.000 0.991 14 E CA 1.156 57.577 56.400 0.034 0.000 0.810 14 E CB -0.108 29.599 29.700 0.011 0.000 0.742 14 E HN 0.503 nan 8.360 nan 0.000 0.466 15 D N -0.124 120.326 120.400 0.084 0.000 2.221 15 D HA -0.120 4.520 4.640 0.000 0.000 0.204 15 D C 0.035 176.301 176.300 -0.056 0.000 0.982 15 D CA 0.799 54.793 54.000 -0.011 0.000 0.857 15 D CB -0.192 40.557 40.800 -0.084 0.000 0.934 15 D HN 0.043 nan 8.370 nan 0.000 0.475 16 F N 0.717 120.647 119.950 -0.034 0.000 2.467 16 F HA 0.225 4.752 4.527 0.000 0.000 0.362 16 F C 0.831 176.626 175.800 -0.008 0.000 1.090 16 F CA -0.235 57.759 58.000 -0.010 0.000 1.202 16 F CB 0.361 39.358 39.000 -0.005 0.000 1.113 16 F HN -0.284 nan 8.300 nan 0.000 0.541 17 L N 3.292 124.585 121.223 0.117 0.000 2.322 17 L HA 0.532 4.872 4.340 0.000 0.000 0.269 17 L C -0.527 176.403 176.870 0.100 0.000 1.012 17 L CA -1.443 53.446 54.840 0.082 0.000 0.815 17 L CB 1.625 43.701 42.059 0.030 0.000 1.295 17 L HN 0.114 nan 8.230 nan 0.000 0.438 18 V N 1.538 121.500 119.914 0.080 0.000 2.381 18 V HA -0.010 4.110 4.120 0.000 0.000 0.257 18 V C 0.355 176.489 176.094 0.067 0.000 1.057 18 V CA 0.204 62.554 62.300 0.085 0.000 1.013 18 V CB 0.184 32.050 31.823 0.071 0.000 1.069 18 V HN 0.722 nan 8.190 nan 0.000 0.484 19 D N 3.231 123.673 120.400 0.070 0.000 2.327 19 D HA 0.120 4.760 4.640 0.000 0.000 0.205 19 D C 0.735 177.048 176.300 0.022 0.000 0.989 19 D CA 0.629 54.650 54.000 0.034 0.000 0.873 19 D CB 1.067 41.877 40.800 0.018 0.000 0.955 19 D HN 0.665 nan 8.370 nan 0.000 0.515 20 E N -0.130 120.111 120.200 0.068 0.000 2.363 20 E HA 0.402 4.753 4.350 0.000 0.000 0.281 20 E C -2.070 174.682 176.600 0.252 0.000 0.953 20 E CA -0.702 55.743 56.400 0.074 0.000 0.778 20 E CB 2.269 31.883 29.700 -0.144 0.000 1.220 20 E HN -0.135 nan 8.360 nan 0.000 0.431 21 L N 3.290 124.680 121.223 0.279 0.000 2.614 21 L HA 0.510 4.850 4.340 0.000 0.000 0.264 21 L C -2.199 174.817 176.870 0.243 0.000 0.940 21 L CA -0.458 54.535 54.840 0.256 0.000 0.903 21 L CB 1.768 43.909 42.059 0.136 0.000 1.306 21 L HN 0.323 nan 8.230 nan 0.000 0.410 22 V N 3.847 123.877 119.914 0.194 0.000 2.656 22 V HA 0.502 4.622 4.120 0.000 0.000 0.307 22 V C -0.674 175.435 176.094 0.025 0.000 1.051 22 V CA -0.516 61.854 62.300 0.116 0.000 0.893 22 V CB 1.976 33.894 31.823 0.159 0.000 0.999 22 V HN 0.890 nan 8.190 nan 0.000 0.426 23 C N 4.459 123.779 119.300 0.035 0.000 2.258 23 C HA 0.755 5.215 4.460 0.000 0.000 0.321 23 C C 1.050 176.050 174.990 0.017 0.000 1.168 23 C CA -0.592 58.438 59.018 0.020 0.000 1.531 23 C CB -0.288 27.467 27.740 0.025 0.000 2.095 23 C HN 1.076 nan 8.230 nan 0.000 0.449 24 G N 2.276 111.081 108.800 0.008 0.000 2.557 24 G HA2 0.423 4.383 3.960 0.000 0.000 0.302 24 G HA3 0.423 4.383 3.960 0.000 0.000 0.302 24 G C 0.873 175.771 174.900 -0.004 0.000 1.311 24 G CA -0.052 45.053 45.100 0.008 0.000 1.030 24 G HN 0.528 nan 8.290 nan 0.000 0.509 25 T N -0.415 114.132 114.554 -0.010 0.000 2.821 25 T HA -0.104 4.246 4.350 0.000 0.000 0.267 25 T C 2.468 177.131 174.700 -0.062 0.000 1.046 25 T CA 2.218 64.302 62.100 -0.026 0.000 1.139 25 T CB -0.215 68.641 68.868 -0.020 0.000 0.871 25 T HN 0.699 nan 8.240 nan 0.000 0.454 26 T N -1.936 112.563 114.554 -0.091 0.000 2.971 26 T HA 0.269 4.619 4.350 0.000 0.000 0.252 26 T C 0.279 174.710 174.700 -0.448 0.000 1.022 26 T CA -0.235 61.725 62.100 -0.233 0.000 0.980 26 T CB 0.147 68.880 68.868 -0.225 0.000 1.044 26 T HN 0.394 nan 8.240 nan 0.000 0.501 27 H N -0.048 118.985 119.070 -0.063 0.000 2.980 27 H HA 0.718 5.274 4.556 0.000 0.000 0.367 27 H C -1.135 174.147 175.328 -0.076 0.000 1.206 27 H CA -0.732 55.268 56.048 -0.079 0.000 1.126 27 H CB 2.208 31.898 29.762 -0.120 0.000 1.838 27 H HN 0.024 nan 8.280 nan 0.000 0.552 28 S N 0.806 116.551 115.700 0.075 0.000 2.565 28 S HA 0.571 5.041 4.470 0.000 0.000 0.290 28 S C -1.051 173.516 174.600 -0.055 0.000 1.150 28 S CA -0.706 57.498 58.200 0.006 0.000 1.058 28 S CB 1.680 64.891 63.200 0.018 0.000 1.032 28 S HN 0.346 nan 8.310 nan 0.000 0.510 29 V N 4.460 124.288 119.914 -0.144 0.000 2.686 29 V HA 0.620 4.740 4.120 0.000 0.000 0.306 29 V C -1.578 174.409 176.094 -0.179 0.000 1.065 29 V CA -0.582 61.543 62.300 -0.291 0.000 0.894 29 V CB 1.408 32.838 31.823 -0.654 0.000 1.004 29 V HN 0.861 nan 8.190 nan 0.000 0.424 30 I N 6.052 126.601 120.570 -0.034 0.000 2.545 30 I HA 0.598 4.768 4.170 0.000 0.000 0.292 30 I C -0.325 175.947 176.117 0.259 0.000 1.040 30 I CA -0.818 60.577 61.300 0.159 0.000 1.068 30 I CB 2.192 40.259 38.000 0.113 0.000 1.251 30 I HN 0.577 nan 8.210 nan 0.000 0.424 31 R N 3.441 124.176 120.500 0.392 0.000 2.393 31 R HA 0.532 4.872 4.340 0.000 0.000 0.310 31 R C -0.890 175.517 176.300 0.179 0.000 0.968 31 R CA -0.212 56.055 56.100 0.278 0.000 0.867 31 R CB 1.627 32.053 30.300 0.211 0.000 1.124 31 R HN 0.635 nan 8.270 nan 0.000 0.450 32 S N 3.046 118.851 115.700 0.175 0.000 2.707 32 S HA 0.512 4.982 4.470 0.000 0.000 0.312 32 S C 0.448 175.142 174.600 0.156 0.000 1.116 32 S CA 0.358 58.666 58.200 0.180 0.000 1.078 32 S CB 1.073 64.450 63.200 0.296 0.000 0.997 32 S HN 1.023 nan 8.310 nan 0.000 0.477 33 G N 5.437 114.277 108.800 0.067 0.000 2.660 33 G HA2 -0.412 3.548 3.960 0.000 0.000 0.321 33 G HA3 -0.412 3.548 3.960 0.000 0.000 0.321 33 G C 0.755 175.683 174.900 0.047 0.000 1.246 33 G CA 0.981 46.097 45.100 0.027 0.000 1.000 33 G HN 0.844 nan 8.290 nan 0.000 0.550 34 N N 2.073 120.806 118.700 0.055 0.000 2.398 34 N HA 0.351 5.092 4.740 0.000 0.000 0.188 34 N C 0.878 176.435 175.510 0.079 0.000 1.122 34 N CA 1.395 54.479 53.050 0.057 0.000 0.866 34 N CB -0.181 38.333 38.487 0.045 0.000 0.970 34 N HN 0.909 nan 8.380 nan 0.000 0.462 35 G N -0.338 108.528 108.800 0.109 0.000 2.356 35 G HA2 0.553 4.513 3.960 0.000 0.000 0.322 35 G HA3 0.553 4.513 3.960 0.000 0.000 0.322 35 G C -1.266 173.706 174.900 0.120 0.000 1.125 35 G CA -0.385 44.775 45.100 0.100 0.000 0.885 35 G HN 0.038 nan 8.290 nan 0.000 0.467 36 V N 1.363 121.332 119.914 0.093 0.000 2.531 36 V HA 0.791 4.911 4.120 0.000 0.000 0.301 36 V C 0.617 176.745 176.094 0.057 0.000 1.034 36 V CA -0.418 61.950 62.300 0.114 0.000 0.865 36 V CB 1.592 33.502 31.823 0.145 0.000 0.995 36 V HN 1.004 nan 8.190 nan 0.000 0.424 37 G N 3.996 112.826 108.800 0.051 0.000 2.473 37 G HA2 0.817 4.777 3.960 0.000 0.000 0.321 37 G HA3 0.817 4.777 3.960 0.000 0.000 0.321 37 G C -1.405 173.483 174.900 -0.020 0.000 1.200 37 G CA -0.657 44.460 45.100 0.030 0.000 0.963 37 G HN 0.566 nan 8.290 nan 0.000 0.483 38 L N 0.219 121.426 121.223 -0.026 0.000 2.370 38 L HA 0.816 5.156 4.340 0.000 0.000 0.266 38 L C 0.382 177.254 176.870 0.004 0.000 1.002 38 L CA -0.830 53.965 54.840 -0.074 0.000 0.818 38 L CB 2.722 44.659 42.059 -0.203 0.000 1.325 38 L HN 0.735 nan 8.230 nan 0.000 0.418 39 G N 1.371 110.202 108.800 0.053 0.000 2.638 39 G HA2 0.713 4.673 3.960 0.000 0.000 0.302 39 G HA3 0.713 4.673 3.960 0.000 0.000 0.302 39 G C -3.139 171.855 174.900 0.157 0.000 1.365 39 G CA -1.214 43.941 45.100 0.092 0.000 0.987 39 G HN 0.215 nan 8.290 nan 0.000 0.495 40 P HA 0.291 nan 4.420 nan 0.000 0.284 40 P C -0.819 176.439 177.300 -0.071 0.000 1.253 40 P CA -0.585 62.489 63.100 -0.042 0.000 0.800 40 P CB 1.885 33.555 31.700 -0.050 0.000 0.961 41 N N 2.336 120.954 118.700 -0.137 0.000 2.525 41 N HA 0.462 5.202 4.740 0.000 0.000 0.288 41 N C 0.108 175.567 175.510 -0.085 0.000 1.242 41 N CA -0.686 52.319 53.050 -0.074 0.000 0.905 41 N CB 1.352 39.803 38.487 -0.061 0.000 1.258 41 N HN 0.309 nan 8.380 nan 0.000 0.551 42 R N 0.201 120.677 120.500 -0.041 0.000 2.787 42 R HA 0.444 4.784 4.340 0.000 0.000 0.271 42 R C -1.502 174.775 176.300 -0.039 0.000 0.993 42 R CA -1.420 54.654 56.100 -0.042 0.000 0.993 42 R CB 0.822 31.109 30.300 -0.022 0.000 1.155 42 R HN 0.375 nan 8.270 nan 0.000 0.486 43 P HA -0.157 nan 4.420 nan 0.000 0.221 43 P C 1.486 178.770 177.300 -0.026 0.000 1.150 43 P CA 1.302 64.382 63.100 -0.033 0.000 0.800 43 P CB 0.005 31.685 31.700 -0.034 0.000 0.787 44 F N 1.071 121.004 119.950 -0.028 0.000 1.997 44 F HA -0.031 4.496 4.527 0.000 0.000 0.296 44 F C 1.834 177.621 175.800 -0.022 0.000 1.160 44 F CA 1.346 59.329 58.000 -0.029 0.000 1.176 44 F CB -1.954 37.024 39.000 -0.037 0.000 0.964 44 F HN 0.190 nan 8.300 nan 0.000 0.484 45 E N 1.106 121.298 120.200 -0.014 0.000 2.565 45 E HA 0.340 4.691 4.350 0.000 0.000 0.268 45 E C 0.057 176.654 176.600 -0.006 0.000 1.000 45 E CA 0.221 56.618 56.400 -0.004 0.000 0.964 45 E CB -1.489 28.227 29.700 0.026 0.000 0.955 45 E HN 1.785 nan 8.360 nan 0.000 0.459 46 T N 0.258 114.808 114.554 -0.007 0.000 2.859 46 T HA 0.736 5.086 4.350 0.000 0.000 0.281 46 T C 0.821 175.521 174.700 0.001 0.000 1.005 46 T CA 0.175 62.271 62.100 -0.006 0.000 1.025 46 T CB 0.503 69.365 68.868 -0.011 0.000 0.977 46 T HN 1.099 nan 8.240 nan 0.000 0.458 52 T N 0.336 114.904 114.554 0.023 0.000 2.635 52 T HA -0.241 4.110 4.350 0.000 0.000 0.267 52 T C 1.853 176.572 174.700 0.033 0.000 1.040 52 T CA 3.004 65.123 62.100 0.032 0.000 1.156 52 T CB -0.475 68.414 68.868 0.035 0.000 0.863 52 T HN 0.618 nan 8.240 nan 0.000 0.430 53 Q N 1.968 121.784 119.800 0.027 0.000 2.096 53 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 53 Q C 2.180 178.193 176.000 0.021 0.000 0.982 53 Q CA 1.917 57.734 55.803 0.023 0.000 0.850 53 Q CB -1.068 27.681 28.738 0.018 0.000 0.901 53 Q HN 0.536 nan 8.270 nan 0.000 0.422 54 N N 0.119 118.829 118.700 0.017 0.000 2.244 54 N HA -0.019 4.721 4.740 0.000 0.000 0.183 54 N C 1.765 177.285 175.510 0.016 0.000 1.016 54 N CA 1.321 54.379 53.050 0.014 0.000 0.866 54 N CB -0.074 38.419 38.487 0.010 0.000 0.980 54 N HN 0.573 nan 8.380 nan 0.000 0.430 55 L N 0.546 121.783 121.223 0.022 0.000 2.291 55 L HA 0.041 4.381 4.340 0.000 0.000 0.214 55 L C 0.780 177.669 176.870 0.031 0.000 1.120 55 L CA 0.077 54.932 54.840 0.026 0.000 0.799 55 L CB -0.214 41.864 42.059 0.031 0.000 0.925 55 L HN 0.070 nan 8.230 nan 0.000 0.446 56 L N 0.818 122.061 121.223 0.033 0.000 2.559 56 L HA -0.029 4.311 4.340 0.000 0.000 0.274 56 L C 1.367 178.251 176.870 0.023 0.000 1.205 56 L CA 0.959 55.819 54.840 0.032 0.000 0.907 56 L CB 0.244 42.320 42.059 0.028 0.000 1.153 56 L HN 0.431 nan 8.230 nan 0.000 0.490 57 G N 2.905 111.719 108.800 0.024 0.000 2.268 57 G HA2 -0.261 3.700 3.960 0.000 0.000 0.240 57 G HA3 -0.261 3.700 3.960 0.000 0.000 0.240 57 G C 0.235 175.146 174.900 0.017 0.000 1.010 57 G CA -0.259 44.850 45.100 0.016 0.000 0.618 57 G HN 0.418 nan 8.290 nan 0.000 0.516 58 L N 1.940 123.176 121.223 0.021 0.000 2.453 58 L HA 0.371 4.711 4.340 0.000 0.000 0.261 58 L C -1.695 175.191 176.870 0.028 0.000 1.179 58 L CA -1.907 52.944 54.840 0.019 0.000 0.813 58 L CB 0.475 42.543 42.059 0.016 0.000 1.110 58 L HN -0.069 nan 8.230 nan 0.000 0.466 59 P HA -0.087 nan 4.420 nan 0.000 0.264 59 P C 0.446 177.770 177.300 0.040 0.000 1.183 59 P CA -0.068 63.053 63.100 0.035 0.000 0.763 59 P CB 0.514 32.225 31.700 0.019 0.000 0.807 60 L N 4.378 125.642 121.223 0.068 0.000 2.081 60 L HA -0.186 4.154 4.340 0.000 0.000 0.212 60 L C 2.339 179.217 176.870 0.014 0.000 1.080 60 L CA 1.910 56.787 54.840 0.061 0.000 0.754 60 L CB -0.699 41.423 42.059 0.105 0.000 0.893 60 L HN 0.343 nan 8.230 nan 0.000 0.433 61 R N -1.569 118.923 120.500 -0.013 0.000 2.148 61 R HA -0.091 4.249 4.340 0.000 0.000 0.227 61 R C 2.024 178.311 176.300 -0.021 0.000 1.103 61 R CA 1.232 57.309 56.100 -0.038 0.000 0.983 61 R CB -0.039 30.224 30.300 -0.063 0.000 0.874 61 R HN 0.299 nan 8.270 nan 0.000 0.451 62 V N 0.723 120.631 119.914 -0.011 0.000 2.283 62 V HA -0.166 3.955 4.120 0.000 0.000 0.243 62 V C 2.426 178.513 176.094 -0.012 0.000 1.039 62 V CA 1.856 64.148 62.300 -0.014 0.000 1.016 62 V CB -0.683 31.134 31.823 -0.009 0.000 0.650 62 V HN 0.499 nan 8.190 nan 0.000 0.449 63 A N 0.152 122.973 122.820 0.003 0.000 1.978 63 A HA -0.172 4.148 4.320 0.000 0.000 0.220 63 A C 2.383 179.972 177.584 0.008 0.000 1.170 63 A CA 2.142 54.184 52.037 0.010 0.000 0.636 63 A CB -0.758 18.259 19.000 0.028 0.000 0.810 63 A HN 0.599 nan 8.150 nan 0.000 0.448 64 A N -0.485 122.341 122.820 0.010 0.000 1.972 64 A HA 0.133 4.453 4.320 0.000 0.000 0.219 64 A C 2.359 179.941 177.584 -0.003 0.000 1.169 64 A CA 1.713 53.762 52.037 0.019 0.000 0.635 64 A CB -1.345 17.672 19.000 0.029 0.000 0.810 64 A HN 0.823 nan 8.150 nan 0.000 0.446 65 G N -0.793 107.987 108.800 -0.033 0.000 2.485 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.221 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.221 65 G C 1.420 176.258 174.900 -0.103 0.000 1.115 65 G CA 1.276 46.328 45.100 -0.081 0.000 0.751 65 G HN 0.538 nan 8.290 nan 0.000 0.567 66 C N -0.463 118.801 119.300 -0.061 0.000 2.419 66 C HA 0.019 4.479 4.460 0.000 0.000 0.283 66 C C 2.851 177.800 174.990 -0.067 0.000 1.373 66 C CA 0.449 59.431 59.018 -0.060 0.000 1.781 66 C CB -1.015 26.712 27.740 -0.021 0.000 1.886 66 C HN 0.319 nan 8.230 nan 0.000 0.520 67 V N 1.233 121.123 119.914 -0.040 0.000 2.568 67 V HA -0.207 3.914 4.120 0.000 0.000 0.253 67 V C 2.114 178.130 176.094 -0.130 0.000 1.072 67 V CA 1.863 64.161 62.300 -0.004 0.000 1.084 67 V CB -0.397 31.497 31.823 0.119 0.000 0.676 67 V HN 0.607 nan 8.190 nan 0.000 0.469 68 K N 0.147 120.384 120.400 -0.271 0.000 2.444 68 K HA 0.119 4.439 4.320 0.000 0.000 0.193 68 K C 0.967 177.239 176.600 -0.546 0.000 1.024 68 K CA 0.210 56.182 56.287 -0.524 0.000 1.077 68 K CB 0.179 32.178 32.500 -0.835 0.000 0.833 68 K HN 0.434 nan 8.250 nan 0.000 0.517 69 S N -0.180 115.321 115.700 -0.332 0.000 2.562 69 S HA 0.000 4.470 4.470 0.000 0.000 0.281 69 S C 0.279 174.711 174.600 -0.279 0.000 1.333 69 S CA -0.515 57.537 58.200 -0.248 0.000 1.052 69 S CB 0.351 63.501 63.200 -0.082 0.000 0.884 69 S HN 0.337 nan 8.310 nan 0.000 0.506 70 W N 2.632 123.976 121.300 0.074 0.000 3.180 70 W HA 0.226 4.886 4.660 0.000 0.000 0.254 70 W C 1.061 177.484 176.519 -0.160 0.000 1.318 70 W CA -0.612 56.744 57.345 0.018 0.000 1.608 70 W CB 0.063 29.517 29.460 -0.011 0.000 1.124 70 W HN 0.554 nan 8.180 nan 0.000 0.694 71 N N 0.636 119.382 118.700 0.078 0.000 2.420 71 N HA -0.058 4.682 4.740 0.000 0.000 0.249 71 N C 0.422 176.006 175.510 0.122 0.000 1.033 71 N CA 0.003 53.059 53.050 0.011 0.000 0.944 71 N CB 0.531 39.032 38.487 0.022 0.000 1.113 71 N HN -0.018 nan 8.380 nan 0.000 0.502 72 Y N 2.617 122.936 120.300 0.032 0.000 2.352 72 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 72 Y C 2.144 178.045 175.900 0.001 0.000 1.136 72 Y CA 0.385 58.493 58.100 0.015 0.000 1.227 72 Y CB -0.519 37.949 38.460 0.013 0.000 0.991 72 Y HN 0.365 nan 8.280 nan 0.000 0.545 73 V N 0.026 120.024 119.914 0.140 0.000 2.358 73 V HA -0.267 3.853 4.120 0.000 0.000 0.246 73 V C 2.332 178.462 176.094 0.060 0.000 1.047 73 V CA 2.075 64.420 62.300 0.075 0.000 1.035 73 V CB -0.499 31.351 31.823 0.044 0.000 0.658 73 V HN 0.352 nan 8.190 nan 0.000 0.452 74 E N 0.535 120.769 120.200 0.057 0.000 2.077 74 E HA -0.214 4.136 4.350 0.000 0.000 0.193 74 E C 2.216 178.837 176.600 0.035 0.000 0.989 74 E CA 1.369 57.791 56.400 0.036 0.000 0.800 74 E CB -0.260 29.453 29.700 0.022 0.000 0.746 74 E HN 0.544 nan 8.360 nan 0.000 0.452 75 A N 0.525 123.380 122.820 0.058 0.000 1.933 75 A HA -0.184 4.136 4.320 0.000 0.000 0.218 75 A C 2.325 179.935 177.584 0.043 0.000 1.175 75 A CA 1.800 53.862 52.037 0.041 0.000 0.628 75 A CB -0.825 18.215 19.000 0.067 0.000 0.814 75 A HN 0.357 nan 8.150 nan 0.000 0.444 76 S N -0.382 115.348 115.700 0.050 0.000 2.382 76 S HA -0.120 4.350 4.470 0.000 0.000 0.228 76 S C 1.895 176.519 174.600 0.041 0.000 1.027 76 S CA 1.386 59.611 58.200 0.041 0.000 0.991 76 S CB -0.537 62.685 63.200 0.036 0.000 0.823 76 S HN 0.501 nan 8.310 nan 0.000 0.469 77 I N 1.306 121.899 120.570 0.037 0.000 2.226 77 I HA -0.090 4.080 4.170 0.000 0.000 0.245 77 I C 2.752 178.892 176.117 0.038 0.000 1.100 77 I CA 1.139 62.460 61.300 0.035 0.000 1.374 77 I CB -0.948 37.071 38.000 0.032 0.000 1.057 77 I HN 0.456 nan 8.210 nan 0.000 0.413 78 G N 1.115 109.935 108.800 0.034 0.000 2.440 78 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 78 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 78 G C 1.643 176.577 174.900 0.058 0.000 1.154 78 G CA 0.762 45.884 45.100 0.036 0.000 0.767 78 G HN 0.261 nan 8.290 nan 0.000 0.552 79 L N 1.296 122.556 121.223 0.062 0.000 2.093 79 L HA 0.254 4.594 4.340 0.000 0.000 0.208 79 L C 3.068 179.976 176.870 0.064 0.000 1.085 79 L CA 1.902 56.784 54.840 0.069 0.000 0.755 79 L CB -0.777 41.321 42.059 0.063 0.000 0.904 79 L HN 0.239 nan 8.230 nan 0.000 0.435 80 A N -0.319 122.532 122.820 0.051 0.000 1.917 80 A HA -0.196 4.124 4.320 0.000 0.000 0.219 80 A C 2.461 180.083 177.584 0.063 0.000 1.182 80 A CA 2.071 54.134 52.037 0.042 0.000 0.633 80 A CB -1.180 17.832 19.000 0.021 0.000 0.819 80 A HN 0.574 nan 8.150 nan 0.000 0.448 81 A N -0.185 122.676 122.820 0.068 0.000 1.873 81 A HA -0.063 4.257 4.320 0.000 0.000 0.215 81 A C 2.119 179.759 177.584 0.093 0.000 1.186 81 A CA 1.451 53.534 52.037 0.077 0.000 0.616 81 A CB -0.622 18.414 19.000 0.061 0.000 0.823 81 A HN 0.494 nan 8.150 nan 0.000 0.442 82 I N 0.305 120.942 120.570 0.112 0.000 2.194 82 I HA -0.303 3.867 4.170 0.000 0.000 0.246 82 I C 1.842 178.109 176.117 0.251 0.000 1.093 82 I CA 1.413 62.829 61.300 0.193 0.000 1.355 82 I CB -0.381 37.729 38.000 0.184 0.000 1.046 82 I HN 0.314 nan 8.210 nan 0.000 0.413 83 N N 0.695 119.491 118.700 0.161 0.000 2.457 83 N HA -0.004 4.736 4.740 0.000 0.000 0.180 83 N C 1.775 177.343 175.510 0.096 0.000 1.050 83 N CA 1.098 54.230 53.050 0.137 0.000 0.906 83 N CB -0.130 38.404 38.487 0.079 0.000 0.968 83 N HN 0.334 nan 8.380 nan 0.000 0.445 84 A N 0.097 122.973 122.820 0.094 0.000 1.930 84 A HA -0.164 4.157 4.320 0.000 0.000 0.217 84 A C 2.079 179.702 177.584 0.066 0.000 1.175 84 A CA 0.880 52.973 52.037 0.094 0.000 0.627 84 A CB -0.629 18.446 19.000 0.126 0.000 0.815 84 A HN 0.356 nan 8.150 nan 0.000 0.443 85 Y N -0.896 119.310 120.300 -0.157 0.000 2.109 85 Y HA -0.154 4.396 4.550 0.000 0.000 0.281 85 Y C 2.174 177.889 175.900 -0.310 0.000 1.113 85 Y CA 1.667 59.495 58.100 -0.453 0.000 1.098 85 Y CB -0.843 37.146 38.460 -0.785 0.000 0.996 85 Y HN 0.314 nan 8.280 nan 0.000 0.485 86 Y N 0.582 120.731 120.300 -0.252 0.000 2.274 86 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 86 Y C 1.554 177.318 175.900 -0.227 0.000 1.145 86 Y CA 1.676 59.595 58.100 -0.301 0.000 1.203 86 Y CB -0.503 37.916 38.460 -0.068 0.000 0.984 86 Y HN 0.236 nan 8.280 nan 0.000 0.533 87 N N -0.349 118.338 118.700 -0.021 0.000 2.235 87 N HA -0.037 4.704 4.740 0.000 0.000 0.209 87 N C -0.266 175.183 175.510 -0.102 0.000 1.122 87 N CA -0.022 52.989 53.050 -0.065 0.000 0.845 87 N CB -0.346 38.121 38.487 -0.033 0.000 1.004 87 N HN 0.175 nan 8.380 nan 0.000 0.499 88 N N 2.717 121.352 118.700 -0.110 0.000 2.454 88 N HA 0.008 4.748 4.740 0.000 0.000 0.260 88 N C -1.402 174.075 175.510 -0.056 0.000 1.218 88 N CA -1.080 51.934 53.050 -0.060 0.000 0.904 88 N CB 1.475 39.934 38.487 -0.047 0.000 1.065 88 N HN 0.020 nan 8.380 nan 0.000 0.462 89 P HA -0.172 nan 4.420 nan 0.000 0.215 89 P C 1.192 178.610 177.300 0.198 0.000 1.153 89 P CA 1.994 65.194 63.100 0.167 0.000 0.853 89 P CB 0.048 31.909 31.700 0.268 0.000 0.788 90 Q N 0.215 120.067 119.800 0.088 0.000 2.119 90 Q HA -0.073 4.268 4.340 0.000 0.000 0.201 90 Q C 2.436 178.410 176.000 -0.043 0.000 0.972 90 Q CA 1.983 57.807 55.803 0.036 0.000 0.847 90 Q CB -1.849 26.906 28.738 0.029 0.000 0.903 90 Q HN 0.151 nan 8.270 nan 0.000 0.433 91 V N 0.730 120.568 119.914 -0.128 0.000 2.358 91 V HA -0.157 3.963 4.120 0.000 0.000 0.246 91 V C 2.863 178.745 176.094 -0.352 0.000 1.047 91 V CA 1.670 63.756 62.300 -0.356 0.000 1.035 91 V CB -1.010 30.423 31.823 -0.651 0.000 0.658 91 V HN 0.745 nan 8.190 nan 0.000 0.452 92 A N -0.027 122.709 122.820 -0.142 0.000 1.883 92 A HA -0.238 4.082 4.320 0.000 0.000 0.217 92 A C 2.381 180.018 177.584 0.088 0.000 1.186 92 A CA 1.813 53.853 52.037 0.006 0.000 0.624 92 A CB -0.542 18.461 19.000 0.006 0.000 0.822 92 A HN 0.456 nan 8.150 nan 0.000 0.444 93 R N -0.357 120.220 120.500 0.129 0.000 2.091 93 R HA -0.172 4.168 4.340 0.000 0.000 0.238 93 R C 2.022 178.341 176.300 0.031 0.000 1.136 93 R CA 1.733 57.894 56.100 0.101 0.000 0.959 93 R CB -0.422 29.911 30.300 0.054 0.000 0.856 93 R HN 0.718 nan 8.270 nan 0.000 0.437 94 E N -0.618 119.553 120.200 -0.048 0.000 2.204 94 E HA -0.159 4.191 4.350 0.000 0.000 0.194 94 E C 1.147 177.760 176.600 0.021 0.000 0.989 94 E CA 0.971 57.334 56.400 -0.063 0.000 0.824 94 E CB -0.064 29.541 29.700 -0.158 0.000 0.756 94 E HN 0.613 nan 8.360 nan 0.000 0.477 95 H N -1.155 117.949 119.070 0.056 0.000 2.524 95 H HA 0.195 4.752 4.556 0.000 0.000 0.280 95 H C 0.779 176.157 175.328 0.084 0.000 1.018 95 H CA -0.126 55.965 56.048 0.071 0.000 1.165 95 H CB 0.731 30.534 29.762 0.069 0.000 1.411 95 H HN 0.270 nan 8.280 nan 0.000 0.569 96 G N 0.927 109.833 108.800 0.177 0.000 2.132 96 G HA2 -0.260 3.701 3.960 0.000 0.000 0.228 96 G HA3 -0.260 3.701 3.960 0.000 0.000 0.228 96 G C -0.100 174.887 174.900 0.145 0.000 1.000 96 G CA 0.074 45.257 45.100 0.139 0.000 0.693 96 G HN 0.197 nan 8.290 nan 0.000 0.515 97 V N 2.102 122.117 119.914 0.168 0.000 2.465 97 V HA 0.562 4.682 4.120 0.000 0.000 0.279 97 V C 0.620 176.864 176.094 0.250 0.000 1.045 97 V CA -0.717 61.699 62.300 0.193 0.000 0.938 97 V CB 1.519 33.450 31.823 0.180 0.000 0.986 97 V HN 0.263 nan 8.190 nan 0.000 0.467 98 I N 6.456 127.160 120.570 0.223 0.000 2.441 98 I HA 0.673 4.843 4.170 0.000 0.000 0.295 98 I C -0.361 175.932 176.117 0.293 0.000 0.994 98 I CA -0.368 61.033 61.300 0.168 0.000 1.144 98 I CB 1.228 39.270 38.000 0.070 0.000 1.314 98 I HN 0.744 nan 8.210 nan 0.000 0.445 99 F N 2.478 122.423 119.950 -0.008 0.000 2.770 99 F HA 0.558 5.086 4.527 0.000 0.000 0.313 99 F C -0.762 175.028 175.800 -0.018 0.000 1.154 99 F CA -1.086 56.904 58.000 -0.016 0.000 0.923 99 F CB 1.063 40.045 39.000 -0.030 0.000 1.301 99 F HN 0.315 nan 8.300 nan 0.000 0.449 100 S N -0.384 115.344 115.700 0.046 0.000 2.617 100 S HA 0.562 5.032 4.470 0.000 0.000 0.283 100 S C -0.413 174.203 174.600 0.027 0.000 1.189 100 S CA 0.318 58.492 58.200 -0.042 0.000 1.036 100 S CB 0.851 64.059 63.200 0.013 0.000 1.014 100 S HN 1.253 nan 8.310 nan 0.000 0.522 101 D N 1.430 121.807 120.400 -0.038 0.000 2.639 101 D HA 0.635 5.275 4.640 0.000 0.000 0.233 101 D C 0.022 176.339 176.300 0.027 0.000 1.161 101 D CA 0.155 54.166 54.000 0.018 0.000 1.003 101 D CB -0.125 40.661 40.800 -0.023 0.000 1.034 101 D HN 0.973 nan 8.370 nan 0.000 0.514 111 D N 3.220 123.610 120.400 -0.017 0.000 2.383 111 D HA 0.181 4.821 4.640 0.000 0.000 0.252 111 D C -1.384 174.854 176.300 -0.104 0.000 1.166 111 D CA -1.191 52.782 54.000 -0.045 0.000 0.879 111 D CB 1.527 42.322 40.800 -0.008 0.000 1.164 111 D HN 0.159 nan 8.370 nan 0.000 0.462 112 P HA -0.075 nan 4.420 nan 0.000 0.222 112 P C 1.313 178.406 177.300 -0.345 0.000 1.153 112 P CA 0.640 63.563 63.100 -0.295 0.000 0.798 112 P CB 0.071 31.523 31.700 -0.413 0.000 0.796 113 F N -0.056 119.769 119.950 -0.208 0.000 2.187 113 F HA 0.057 4.584 4.527 0.000 0.000 0.295 113 F C 1.968 177.661 175.800 -0.179 0.000 1.091 113 F CA 0.241 58.053 58.000 -0.314 0.000 1.308 113 F CB -1.308 37.470 39.000 -0.370 0.000 1.030 113 F HN -0.234 nan 8.300 nan 0.000 0.487 117 Q N 2.146 121.916 119.800 -0.050 0.000 2.050 117 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 117 Q C 1.650 177.618 176.000 -0.054 0.000 0.980 117 Q CA 1.796 57.571 55.803 -0.046 0.000 0.840 117 Q CB -0.274 28.446 28.738 -0.030 0.000 0.898 117 Q HN 0.563 nan 8.270 nan 0.000 0.424 118 N N 0.743 119.414 118.700 -0.048 0.000 2.104 118 N HA -0.199 4.541 4.740 0.000 0.000 0.190 118 N C 1.644 177.118 175.510 -0.059 0.000 1.024 118 N CA 1.148 54.173 53.050 -0.042 0.000 0.853 118 N CB -0.130 38.339 38.487 -0.030 0.000 1.008 118 N HN 0.335 nan 8.380 nan 0.000 0.424 119 E N 0.644 120.784 120.200 -0.101 0.000 2.106 119 E HA -0.114 4.236 4.350 0.000 0.000 0.192 119 E C 1.652 178.112 176.600 -0.234 0.000 0.984 119 E CA 0.901 57.211 56.400 -0.151 0.000 0.806 119 E CB 0.268 29.832 29.700 -0.226 0.000 0.750 119 E HN 0.258 nan 8.360 nan 0.000 0.458 120 V N -1.386 118.364 119.914 -0.273 0.000 3.649 120 V HA 0.181 4.301 4.120 0.000 0.000 0.275 120 V C 0.511 176.583 176.094 -0.036 0.000 1.281 120 V CA -0.118 62.045 62.300 -0.228 0.000 1.143 120 V CB -0.291 31.409 31.823 -0.206 0.000 0.892 120 V HN -0.029 nan 8.190 nan 0.000 0.441 121 K N 1.798 122.181 120.400 -0.028 0.000 2.472 121 K HA 0.324 4.644 4.320 0.000 0.000 0.280 121 K C 1.344 177.961 176.600 0.028 0.000 1.028 121 K CA 0.977 57.265 56.287 0.001 0.000 1.045 121 K CB 0.325 32.823 32.500 -0.003 0.000 0.902 121 K HN 0.728 nan 8.250 nan 0.000 0.478 122 G N 2.450 111.271 108.800 0.034 0.000 2.162 122 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 122 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 122 G C -0.026 174.911 174.900 0.063 0.000 0.976 122 G CA 0.328 45.454 45.100 0.042 0.000 0.655 122 G HN 0.450 nan 8.290 nan 0.000 0.533 123 K N -0.105 120.348 120.400 0.089 0.000 2.211 123 K HA 0.557 4.877 4.320 0.000 0.000 0.237 123 K C 0.119 176.796 176.600 0.129 0.000 1.002 123 K CA -1.022 55.345 56.287 0.134 0.000 0.885 123 K CB 1.322 33.971 32.500 0.248 0.000 1.136 123 K HN 0.210 nan 8.250 nan 0.000 0.448 124 K N 1.135 121.610 120.400 0.125 0.000 2.276 124 K HA 0.277 4.597 4.320 0.000 0.000 0.285 124 K C -1.039 175.652 176.600 0.153 0.000 1.062 124 K CA -0.360 55.991 56.287 0.106 0.000 0.918 124 K CB 0.590 33.127 32.500 0.061 0.000 1.055 124 K HN 0.209 nan 8.250 nan 0.000 0.477 125 V N 3.157 123.165 119.914 0.156 0.000 2.540 125 V HA 0.564 4.684 4.120 0.000 0.000 0.302 125 V C 0.160 176.359 176.094 0.175 0.000 1.035 125 V CA -0.899 61.531 62.300 0.217 0.000 0.873 125 V CB 1.824 33.794 31.823 0.244 0.000 0.992 125 V HN 0.922 nan 8.190 nan 0.000 0.428 126 G N 2.950 111.865 108.800 0.192 0.000 2.470 126 G HA2 0.642 4.602 3.960 0.000 0.000 0.320 126 G HA3 0.642 4.602 3.960 0.000 0.000 0.320 126 G C -1.330 173.712 174.900 0.237 0.000 1.245 126 G CA -0.485 44.705 45.100 0.150 0.000 0.935 126 G HN 0.544 nan 8.290 nan 0.000 0.476 127 V N 2.606 122.651 119.914 0.220 0.000 2.444 127 V HA 0.408 4.528 4.120 0.000 0.000 0.294 127 V C -0.263 175.979 176.094 0.247 0.000 1.022 127 V CA -0.722 61.748 62.300 0.284 0.000 0.850 127 V CB 1.767 33.720 31.823 0.218 0.000 0.992 127 V HN 0.557 nan 8.190 nan 0.000 0.426 128 V N 4.364 124.444 119.914 0.276 0.000 2.347 128 V HA 0.964 5.084 4.120 0.000 0.000 0.280 128 V C 0.607 176.866 176.094 0.275 0.000 1.021 128 V CA 0.521 62.935 62.300 0.190 0.000 0.847 128 V CB 0.699 32.582 31.823 0.100 0.000 0.990 128 V HN 1.312 nan 8.190 nan 0.000 0.444 129 G N 3.072 111.960 108.800 0.147 0.000 2.392 129 G HA2 -0.049 3.912 3.960 0.000 0.000 0.677 129 G HA3 -0.049 3.912 3.960 0.000 0.000 0.677 129 G C -1.018 173.812 174.900 -0.117 0.000 1.334 129 G CA -0.817 44.269 45.100 -0.024 0.000 0.961 129 G HN 0.972 nan 8.290 nan 0.000 0.616 130 H N -0.068 118.749 119.070 -0.421 0.000 2.594 130 H HA 0.621 5.177 4.556 0.000 0.000 0.304 130 H C -0.986 173.957 175.328 -0.642 0.000 1.068 130 H CA -0.337 55.505 56.048 -0.344 0.000 1.308 130 H CB 0.387 30.029 29.762 -0.199 0.000 1.409 130 H HN 0.273 nan 8.280 nan 0.000 0.460 131 F N 6.142 125.824 119.950 -0.446 0.000 2.460 131 F HA 0.294 4.821 4.527 0.000 0.000 0.341 131 F C -1.977 173.468 175.800 -0.591 0.000 1.130 131 F CA -2.467 55.280 58.000 -0.422 0.000 0.962 131 F CB 1.404 40.210 39.000 -0.323 0.000 1.171 131 F HN 0.513 nan 8.300 nan 0.000 0.436 132 P HA 0.021 nan 4.420 nan 0.000 0.264 132 P C -0.139 176.827 177.300 -0.557 0.000 1.183 132 P CA 0.750 63.463 63.100 -0.645 0.000 0.763 132 P CB 0.148 31.440 31.700 -0.680 0.000 0.807 133 H N -0.619 118.388 119.070 -0.105 0.000 3.395 133 H HA -0.160 4.397 4.556 0.000 0.000 0.222 133 H C 1.106 176.352 175.328 -0.135 0.000 1.099 133 H CA 0.660 56.654 56.048 -0.091 0.000 1.182 133 H CB -1.872 27.847 29.762 -0.071 0.000 1.188 133 H HN 0.298 nan 8.280 nan 0.000 0.317 134 L N 1.742 122.881 121.223 -0.141 0.000 2.083 134 L HA -0.131 4.209 4.340 0.000 0.000 0.209 134 L C 2.545 179.308 176.870 -0.179 0.000 1.083 134 L CA 2.678 57.349 54.840 -0.282 0.000 0.752 134 L CB -0.581 41.207 42.059 -0.453 0.000 0.899 134 L HN 0.306 nan 8.230 nan 0.000 0.433 135 E N -1.043 119.100 120.200 -0.096 0.000 2.085 135 E HA -0.228 4.122 4.350 0.000 0.000 0.194 135 E C 2.255 178.832 176.600 -0.037 0.000 0.994 135 E CA 1.516 57.886 56.400 -0.050 0.000 0.801 135 E CB -0.589 29.100 29.700 -0.018 0.000 0.743 135 E HN 0.779 nan 8.360 nan 0.000 0.453 136 S N -0.751 114.937 115.700 -0.021 0.000 2.402 136 S HA -0.047 4.424 4.470 0.000 0.000 0.229 136 S C 2.222 176.802 174.600 -0.034 0.000 1.021 136 S CA 1.429 59.618 58.200 -0.018 0.000 0.974 136 S CB -0.436 62.761 63.200 -0.005 0.000 0.800 136 S HN 0.667 nan 8.310 nan 0.000 0.484 137 L N 0.273 121.464 121.223 -0.053 0.000 2.095 137 L HA 0.373 4.713 4.340 0.000 0.000 0.204 137 L C 2.230 179.063 176.870 -0.063 0.000 1.080 137 L CA 1.400 56.204 54.840 -0.059 0.000 0.759 137 L CB -1.279 40.734 42.059 -0.076 0.000 0.914 137 L HN 0.371 nan 8.230 nan 0.000 0.439 138 L N -1.802 119.370 121.223 -0.085 0.000 2.388 138 L HA 0.072 4.413 4.340 0.000 0.000 0.209 138 L C 2.645 179.494 176.870 -0.034 0.000 1.061 138 L CA 0.710 55.509 54.840 -0.068 0.000 0.834 138 L CB 0.091 42.084 42.059 -0.110 0.000 1.029 138 L HN 0.516 nan 8.230 nan 0.000 0.473 139 E N 1.196 121.377 120.200 -0.031 0.000 2.118 139 E HA -0.173 4.177 4.350 0.000 0.000 0.195 139 E C -0.740 175.859 176.600 -0.002 0.000 0.992 139 E CA 1.552 57.947 56.400 -0.008 0.000 0.804 139 E CB -0.912 28.786 29.700 -0.004 0.000 0.741 139 E HN 0.271 nan 8.360 nan 0.000 0.458 140 P HA -0.067 nan 4.420 nan 0.000 0.220 140 P C 1.306 178.605 177.300 -0.001 0.000 1.148 140 P CA 1.281 64.378 63.100 -0.005 0.000 0.803 140 P CB -0.146 31.548 31.700 -0.010 0.000 0.782 141 I N -4.660 115.908 120.570 -0.003 0.000 4.057 141 I HA 0.261 4.431 4.170 0.000 0.000 0.334 141 I C 0.510 176.633 176.117 0.009 0.000 1.308 141 I CA -0.347 60.953 61.300 -0.000 0.000 1.125 141 I CB -0.114 37.880 38.000 -0.009 0.000 1.034 141 I HN -0.055 nan 8.210 nan 0.000 0.401 142 C N -1.214 118.096 119.300 0.017 0.000 3.323 142 C HA 0.561 5.021 4.460 0.000 0.000 0.324 142 C C -0.684 174.331 174.990 0.042 0.000 1.428 142 C CA -0.830 58.209 59.018 0.035 0.000 1.368 142 C CB 1.447 29.214 27.740 0.045 0.000 1.731 142 C HN 0.309 nan 8.230 nan 0.000 0.455 143 D N 1.435 121.869 120.400 0.057 0.000 2.453 143 D HA 0.434 5.074 4.640 0.000 0.000 0.223 143 D C -0.685 175.660 176.300 0.076 0.000 1.183 143 D CA 0.125 54.162 54.000 0.062 0.000 0.933 143 D CB 0.262 41.098 40.800 0.059 0.000 1.038 143 D HN 0.629 nan 8.370 nan 0.000 0.513 144 L N 2.829 124.096 121.223 0.073 0.000 2.289 144 L HA 0.496 4.836 4.340 0.000 0.000 0.285 144 L C -0.763 176.177 176.870 0.117 0.000 1.049 144 L CA -0.141 54.749 54.840 0.083 0.000 0.804 144 L CB 1.642 43.731 42.059 0.050 0.000 1.195 144 L HN 0.153 nan 8.230 nan 0.000 0.428 145 S N 5.977 121.753 115.700 0.126 0.000 2.519 145 S HA 0.645 5.115 4.470 0.000 0.000 0.309 145 S C -0.458 174.249 174.600 0.178 0.000 1.100 145 S CA -0.403 57.907 58.200 0.184 0.000 1.059 145 S CB 1.029 64.247 63.200 0.030 0.000 1.008 145 S HN 0.502 nan 8.310 nan 0.000 0.478 146 I N 3.445 124.159 120.570 0.240 0.000 2.354 146 I HA 0.410 4.580 4.170 0.000 0.000 0.292 146 I C -1.190 175.071 176.117 0.239 0.000 0.989 146 I CA -0.691 60.724 61.300 0.191 0.000 1.188 146 I CB 1.207 39.286 38.000 0.132 0.000 1.342 146 I HN 0.343 nan 8.210 nan 0.000 0.457 147 L N 7.075 128.396 121.223 0.163 0.000 2.356 147 L HA 0.542 4.882 4.340 0.000 0.000 0.277 147 L C -0.485 176.414 176.870 0.048 0.000 0.996 147 L CA -0.165 54.743 54.840 0.114 0.000 0.822 147 L CB 1.628 43.712 42.059 0.042 0.000 1.256 147 L HN 0.549 nan 8.230 nan 0.000 0.413 148 E N 0.945 121.160 120.200 0.024 0.000 2.408 148 E HA 0.199 4.549 4.350 0.000 0.000 0.275 148 E C -0.483 176.115 176.600 -0.004 0.000 0.935 148 E CA -0.655 55.745 56.400 0.000 0.000 0.775 148 E CB 1.498 31.234 29.700 0.060 0.000 1.277 148 E HN 0.442 nan 8.360 nan 0.000 0.455 149 W N 1.219 122.544 121.300 0.042 0.000 2.335 149 W HA -0.110 4.550 4.660 0.000 0.000 0.311 149 W C 0.762 177.296 176.519 0.024 0.000 1.213 149 W CA 0.691 58.059 57.345 0.039 0.000 1.274 149 W CB 0.360 29.841 29.460 0.036 0.000 1.148 149 W HN 0.197 nan 8.180 nan 0.000 0.498 150 S N 0.728 116.580 115.700 0.253 0.000 2.406 150 S HA 0.226 4.696 4.470 0.000 0.000 0.224 150 S C -2.368 172.266 174.600 0.057 0.000 1.426 150 S CA -1.069 57.208 58.200 0.128 0.000 1.179 150 S CB 0.700 63.947 63.200 0.079 0.000 1.042 150 S HN -0.152 nan 8.310 nan 0.000 0.479 151 P HA 0.240 nan 4.420 nan 0.000 0.275 151 P C -0.099 177.194 177.300 -0.012 0.000 1.227 151 P CA -0.310 62.802 63.100 0.020 0.000 0.781 151 P CB 0.834 32.544 31.700 0.017 0.000 0.906 152 E N 0.683 120.872 120.200 -0.019 0.000 2.405 152 E HA 0.024 4.374 4.350 0.000 0.000 0.253 152 E C 1.204 177.781 176.600 -0.037 0.000 1.257 152 E CA -0.582 55.800 56.400 -0.028 0.000 0.960 152 E CB 0.517 30.209 29.700 -0.014 0.000 1.077 152 E HN 0.523 nan 8.360 nan 0.000 0.512 153 E N 0.602 120.780 120.200 -0.037 0.000 2.058 153 E HA -0.176 4.174 4.350 0.000 0.000 0.194 153 E C 1.662 178.213 176.600 -0.082 0.000 0.997 153 E CA 1.357 57.726 56.400 -0.052 0.000 0.801 153 E CB -0.286 29.392 29.700 -0.038 0.000 0.746 153 E HN 0.676 nan 8.360 nan 0.000 0.450 154 G N 0.309 109.065 108.800 -0.073 0.000 3.026 154 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 154 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 154 G C -0.131 174.658 174.900 -0.185 0.000 1.169 154 G CA -0.012 45.022 45.100 -0.110 0.000 0.788 154 G HN 0.159 nan 8.290 nan 0.000 0.533 155 D N -0.908 119.393 120.400 -0.165 0.000 2.384 155 D HA 0.472 5.112 4.640 0.000 0.000 0.250 155 D C -0.788 175.373 176.300 -0.233 0.000 1.029 155 D CA -0.443 53.478 54.000 -0.133 0.000 0.990 155 D CB 1.073 41.875 40.800 0.003 0.000 1.175 155 D HN 0.079 nan 8.370 nan 0.000 0.532 156 Y N 0.037 120.340 120.300 0.004 0.000 2.387 156 Y HA 0.333 4.883 4.550 0.000 0.000 0.330 156 Y C -1.753 174.140 175.900 -0.012 0.000 1.133 156 Y CA -1.936 56.160 58.100 -0.008 0.000 1.152 156 Y CB 1.258 39.714 38.460 -0.008 0.000 1.215 156 Y HN 0.060 nan 8.280 nan 0.000 0.466 157 P HA 0.014 nan 4.420 nan 0.000 0.274 157 P C 0.564 177.884 177.300 0.033 0.000 1.237 157 P CA -0.318 62.831 63.100 0.081 0.000 0.793 157 P CB 1.364 33.112 31.700 0.080 0.000 0.977 158 L N 3.014 124.186 121.223 -0.084 0.000 2.079 158 L HA -0.080 4.260 4.340 0.000 0.000 0.210 158 L C -0.841 175.958 176.870 -0.118 0.000 1.081 158 L CA 2.429 57.127 54.840 -0.235 0.000 0.752 158 L CB -2.297 39.329 42.059 -0.723 0.000 0.896 158 L HN 0.364 nan 8.230 nan 0.000 0.433 159 P HA -0.136 nan 4.420 nan 0.000 0.223 159 P C 1.294 178.680 177.300 0.143 0.000 1.144 159 P CA 1.450 64.590 63.100 0.065 0.000 0.783 159 P CB -0.188 31.572 31.700 0.100 0.000 0.771 160 A N 0.043 122.918 122.820 0.090 0.000 2.172 160 A HA -0.129 4.191 4.320 0.000 0.000 0.216 160 A C 2.289 179.933 177.584 0.100 0.000 1.154 160 A CA 1.559 53.655 52.037 0.098 0.000 0.701 160 A CB -1.398 17.597 19.000 -0.008 0.000 0.789 160 A HN 0.341 nan 8.150 nan 0.000 0.465 161 S N 0.432 116.154 115.700 0.038 0.000 2.374 161 S HA -0.243 4.227 4.470 0.000 0.000 0.227 161 S C 1.553 176.160 174.600 0.012 0.000 1.037 161 S CA 1.454 59.653 58.200 -0.001 0.000 1.024 161 S CB -0.478 62.700 63.200 -0.037 0.000 0.861 161 S HN 0.597 nan 8.310 nan 0.000 0.456 162 E N 0.652 120.873 120.200 0.036 0.000 2.160 162 E HA -0.059 4.291 4.350 0.000 0.000 0.195 162 E C 1.570 178.041 176.600 -0.216 0.000 0.991 162 E CA 1.030 57.366 56.400 -0.108 0.000 0.810 162 E CB -0.323 29.261 29.700 -0.193 0.000 0.742 162 E HN 0.740 nan 8.360 nan 0.000 0.466 163 F N -0.485 119.425 119.950 -0.066 0.000 2.446 163 F HA 0.150 4.677 4.527 0.000 0.000 0.292 163 F C 2.229 177.973 175.800 -0.094 0.000 1.096 163 F CA 0.360 58.319 58.000 -0.069 0.000 1.438 163 F CB 0.049 39.009 39.000 -0.066 0.000 1.107 163 F HN -0.082 nan 8.300 nan 0.000 0.546 164 I N -0.960 119.639 120.570 0.047 0.000 2.947 164 I HA -0.092 4.078 4.170 0.000 0.000 0.263 164 I C 1.999 178.091 176.117 -0.042 0.000 1.130 164 I CA 0.473 61.744 61.300 -0.050 0.000 1.448 164 I CB -0.213 37.678 38.000 -0.182 0.000 1.222 164 I HN 0.000 nan 8.210 nan 0.000 0.453 165 L N 1.288 122.489 121.223 -0.037 0.000 2.083 165 L HA -0.129 4.211 4.340 0.000 0.000 0.209 165 L C -0.472 176.375 176.870 -0.038 0.000 1.083 165 L CA 1.543 56.364 54.840 -0.031 0.000 0.752 165 L CB -1.947 40.096 42.059 -0.027 0.000 0.899 165 L HN 0.182 nan 8.230 nan 0.000 0.433 166 P HA -0.148 nan 4.420 nan 0.000 0.221 166 P C 1.023 178.296 177.300 -0.044 0.000 1.145 166 P CA 1.036 64.105 63.100 -0.052 0.000 0.795 166 P CB 0.045 31.708 31.700 -0.063 0.000 0.775 167 E N -1.660 118.519 120.200 -0.034 0.000 2.478 167 E HA 0.019 4.369 4.350 0.000 0.000 0.194 167 E C 0.293 176.880 176.600 -0.023 0.000 1.045 167 E CA 0.126 56.511 56.400 -0.025 0.000 0.868 167 E CB -0.777 28.915 29.700 -0.013 0.000 0.885 167 E HN 0.226 nan 8.360 nan 0.000 0.505 168 C N 2.279 121.563 119.300 -0.027 0.000 2.435 168 C HA 0.178 4.638 4.460 0.000 0.000 0.375 168 C C 1.645 176.598 174.990 -0.062 0.000 1.281 168 C CA -0.892 58.118 59.018 -0.013 0.000 1.963 168 C CB 0.656 28.401 27.740 0.010 0.000 2.490 168 C HN 0.333 nan 8.230 nan 0.000 0.557 169 D N 0.432 120.796 120.400 -0.060 0.000 2.183 169 D HA -0.014 4.626 4.640 0.000 0.000 0.203 169 D C -0.263 175.723 176.300 -0.523 0.000 0.969 169 D CA 1.646 55.504 54.000 -0.238 0.000 0.842 169 D CB 0.183 40.906 40.800 -0.128 0.000 0.957 169 D HN 0.651 nan 8.370 nan 0.000 0.484 170 Y N -0.545 119.743 120.300 -0.020 0.000 2.457 170 Y HA 0.421 4.971 4.550 0.000 0.000 0.343 170 Y C -0.378 175.471 175.900 -0.086 0.000 0.994 170 Y CA -0.911 57.141 58.100 -0.079 0.000 1.031 170 Y CB 2.413 40.864 38.460 -0.016 0.000 1.246 170 Y HN -0.411 nan 8.280 nan 0.000 0.449 171 V N 3.584 123.434 119.914 -0.106 0.000 2.638 171 V HA 0.449 4.569 4.120 0.000 0.000 0.306 171 V C -1.414 174.496 176.094 -0.307 0.000 1.052 171 V CA -1.284 60.971 62.300 -0.075 0.000 0.885 171 V CB 1.624 33.423 31.823 -0.041 0.000 0.999 171 V HN 0.570 nan 8.190 nan 0.000 0.424 172 Y N 4.447 124.811 120.300 0.107 0.000 2.364 172 Y HA 0.753 5.303 4.550 0.000 0.000 0.340 172 Y C -0.045 175.938 175.900 0.137 0.000 0.975 172 Y CA -0.904 57.246 58.100 0.085 0.000 1.089 172 Y CB 1.785 40.311 38.460 0.111 0.000 1.192 172 Y HN 0.429 nan 8.280 nan 0.000 0.454 173 I N 1.979 122.699 120.570 0.250 0.000 2.466 173 I HA 0.215 4.385 4.170 0.000 0.000 0.289 173 I C 0.066 176.375 176.117 0.319 0.000 1.026 173 I CA -0.888 60.561 61.300 0.247 0.000 1.078 173 I CB 2.220 40.295 38.000 0.125 0.000 1.249 173 I HN 0.569 nan 8.210 nan 0.000 0.429 174 T N 4.013 118.825 114.554 0.430 0.000 2.946 174 T HA -0.042 4.308 4.350 0.000 0.000 0.312 174 T C 1.409 176.228 174.700 0.199 0.000 1.066 174 T CA -0.130 62.202 62.100 0.387 0.000 1.138 174 T CB 0.408 69.383 68.868 0.178 0.000 1.014 174 T HN 0.899 nan 8.240 nan 0.000 0.544 175 C N 3.659 123.065 119.300 0.177 0.000 2.449 175 C HA 0.284 4.744 4.460 0.000 0.000 0.283 175 C C 2.837 177.871 174.990 0.073 0.000 1.453 175 C CA 0.137 59.215 59.018 0.101 0.000 1.779 175 C CB -1.943 25.853 27.740 0.093 0.000 1.779 175 C HN 0.942 nan 8.230 nan 0.000 0.546 176 A N 2.429 125.294 122.820 0.074 0.000 2.076 176 A HA -0.108 4.212 4.320 0.000 0.000 0.220 176 A C 2.442 180.055 177.584 0.049 0.000 1.160 176 A CA 2.216 54.281 52.037 0.046 0.000 0.653 176 A CB -0.969 18.059 19.000 0.047 0.000 0.801 176 A HN 0.970 nan 8.150 nan 0.000 0.455 177 S N -0.530 115.213 115.700 0.072 0.000 2.447 177 S HA -0.089 4.382 4.470 0.000 0.000 0.233 177 S C 1.653 176.304 174.600 0.086 0.000 1.006 177 S CA 1.195 59.443 58.200 0.079 0.000 0.957 177 S CB -0.749 62.493 63.200 0.070 0.000 0.773 177 S HN 0.262 nan 8.310 nan 0.000 0.507 178 V N 1.668 121.623 119.914 0.068 0.000 2.295 178 V HA -0.127 3.993 4.120 0.000 0.000 0.246 178 V C 2.659 178.865 176.094 0.186 0.000 1.049 178 V CA 1.664 64.032 62.300 0.114 0.000 1.024 178 V CB -0.829 31.012 31.823 0.030 0.000 0.648 178 V HN 0.466 nan 8.190 nan 0.000 0.447 179 V N 1.903 121.846 119.914 0.047 0.000 2.343 179 V HA -0.207 3.913 4.120 0.000 0.000 0.247 179 V C 2.067 177.999 176.094 -0.271 0.000 1.051 179 V CA 2.207 64.473 62.300 -0.058 0.000 1.036 179 V CB -0.795 30.971 31.823 -0.096 0.000 0.654 179 V HN 0.882 nan 8.190 nan 0.000 0.451 180 D N -1.701 118.500 120.400 -0.332 0.000 2.339 180 D HA 0.006 4.646 4.640 0.000 0.000 0.217 180 D C 0.995 177.336 176.300 0.068 0.000 1.050 180 D CA -0.021 53.628 54.000 -0.585 0.000 0.856 180 D CB -0.137 40.335 40.800 -0.546 0.000 0.922 180 D HN 0.275 nan 8.370 nan 0.000 0.518 181 K N -1.355 119.111 120.400 0.110 0.000 3.339 181 K HA -0.172 4.148 4.320 0.000 0.000 0.299 181 K C 1.067 177.804 176.600 0.228 0.000 1.270 181 K CA 1.278 57.672 56.287 0.179 0.000 0.875 181 K CB -2.608 29.912 32.500 0.034 0.000 1.298 181 K HN 0.486 nan 8.250 nan 0.000 0.485 182 T N -2.461 112.220 114.554 0.212 0.000 3.067 182 T HA 0.006 4.356 4.350 0.000 0.000 0.261 182 T C 1.552 176.308 174.700 0.093 0.000 1.110 182 T CA 0.649 62.842 62.100 0.155 0.000 1.113 182 T CB 0.035 68.975 68.868 0.120 0.000 0.917 182 T HN 0.179 nan 8.240 nan 0.000 0.499 183 L N 2.704 123.988 121.223 0.103 0.000 1.989 183 L HA 0.089 4.429 4.340 0.000 0.000 0.211 183 L C -0.845 176.044 176.870 0.032 0.000 1.071 183 L CA 1.946 56.816 54.840 0.051 0.000 0.749 183 L CB -1.263 40.805 42.059 0.015 0.000 0.890 183 L HN 0.117 nan 8.230 nan 0.000 0.431 184 P HA -0.180 nan 4.420 nan 0.000 0.215 184 P C 1.471 178.778 177.300 0.012 0.000 1.153 184 P CA 1.338 64.453 63.100 0.025 0.000 0.853 184 P CB -0.074 31.646 31.700 0.033 0.000 0.788 185 R N 0.060 120.569 120.500 0.016 0.000 2.075 185 R HA -0.009 4.331 4.340 0.000 0.000 0.232 185 R C 2.214 178.510 176.300 -0.007 0.000 1.126 185 R CA 1.353 57.454 56.100 0.002 0.000 0.963 185 R CB -1.636 28.668 30.300 0.007 0.000 0.858 185 R HN 0.121 nan 8.270 nan 0.000 0.435 186 L N 0.065 121.287 121.223 -0.002 0.000 2.042 186 L HA -0.195 4.145 4.340 0.000 0.000 0.210 186 L C 2.325 179.188 176.870 -0.012 0.000 1.076 186 L CA 1.366 56.200 54.840 -0.009 0.000 0.749 186 L CB -0.556 41.502 42.059 -0.001 0.000 0.893 186 L HN 0.212 nan 8.230 nan 0.000 0.432 187 L N -0.399 120.820 121.223 -0.008 0.000 2.042 187 L HA -0.242 4.098 4.340 0.000 0.000 0.210 187 L C 2.630 179.490 176.870 -0.018 0.000 1.076 187 L CA 1.391 56.224 54.840 -0.012 0.000 0.749 187 L CB -0.491 41.565 42.059 -0.006 0.000 0.893 187 L HN 0.285 nan 8.230 nan 0.000 0.432 188 E N 0.741 120.932 120.200 -0.016 0.000 2.072 188 E HA -0.188 4.162 4.350 0.000 0.000 0.191 188 E C 2.201 178.781 176.600 -0.033 0.000 0.985 188 E CA 1.151 57.538 56.400 -0.022 0.000 0.801 188 E CB -0.216 29.472 29.700 -0.019 0.000 0.750 188 E HN 0.371 nan 8.360 nan 0.000 0.452 189 L N -0.014 121.188 121.223 -0.035 0.000 2.131 189 L HA -0.107 4.233 4.340 0.000 0.000 0.210 189 L C 1.918 178.760 176.870 -0.046 0.000 1.092 189 L CA 1.328 56.141 54.840 -0.045 0.000 0.759 189 L CB -0.132 41.900 42.059 -0.044 0.000 0.903 189 L HN 0.069 nan 8.230 nan 0.000 0.435 190 S N -0.798 114.877 115.700 -0.041 0.000 2.556 190 S HA 0.033 4.503 4.470 0.000 0.000 0.216 190 S C 1.702 176.266 174.600 -0.060 0.000 0.970 190 S CA -0.261 57.909 58.200 -0.049 0.000 0.912 190 S CB -0.009 63.165 63.200 -0.043 0.000 0.790 190 S HN 0.442 nan 8.310 nan 0.000 0.504 191 R N 2.003 122.472 120.500 -0.052 0.000 2.200 191 R HA 0.038 4.378 4.340 0.000 0.000 0.234 191 R C 0.649 176.909 176.300 -0.066 0.000 1.127 191 R CA 1.316 57.385 56.100 -0.052 0.000 0.989 191 R CB -0.477 29.798 30.300 -0.041 0.000 0.869 191 R HN 0.187 nan 8.270 nan 0.000 0.459 192 N N 0.995 119.652 118.700 -0.072 0.000 2.336 192 N HA 0.136 4.876 4.740 0.000 0.000 0.189 192 N C -0.018 175.423 175.510 -0.115 0.000 1.113 192 N CA 0.530 53.530 53.050 -0.083 0.000 0.858 192 N CB 0.773 39.218 38.487 -0.070 0.000 0.970 192 N HN 0.311 nan 8.380 nan 0.000 0.471 193 A N 1.049 123.790 122.820 -0.131 0.000 2.507 193 A HA 0.034 4.354 4.320 0.000 0.000 0.235 193 A C 1.355 178.788 177.584 -0.252 0.000 1.070 193 A CA -0.095 51.819 52.037 -0.204 0.000 0.768 193 A CB 0.481 19.367 19.000 -0.189 0.000 1.011 193 A HN 0.246 nan 8.150 nan 0.000 0.502 194 R N 0.154 120.410 120.500 -0.407 0.000 2.120 194 R HA -0.053 4.287 4.340 0.000 0.000 0.234 194 R C 0.917 177.052 176.300 -0.275 0.000 1.123 194 R CA 1.480 57.355 56.100 -0.374 0.000 0.975 194 R CB -0.027 29.956 30.300 -0.529 0.000 0.866 194 R HN 0.702 nan 8.270 nan 0.000 0.446 195 R N 0.399 120.715 120.500 -0.307 0.000 2.566 195 R HA 0.365 4.705 4.340 0.000 0.000 0.271 195 R C -1.738 174.470 176.300 -0.154 0.000 1.071 195 R CA -0.493 55.526 56.100 -0.133 0.000 0.915 195 R CB 1.461 31.775 30.300 0.024 0.000 1.228 195 R HN -0.054 nan 8.270 nan 0.000 0.449 196 I N 2.568 123.059 120.570 -0.133 0.000 2.406 196 I HA 0.355 4.525 4.170 0.000 0.000 0.290 196 I C -0.474 175.568 176.117 -0.126 0.000 0.999 196 I CA -0.664 60.549 61.300 -0.145 0.000 1.124 196 I CB 2.434 40.386 38.000 -0.080 0.000 1.289 196 I HN 0.472 nan 8.210 nan 0.000 0.441 197 T N 6.581 121.018 114.554 -0.195 0.000 2.824 197 T HA 0.494 4.844 4.350 0.000 0.000 0.282 197 T C -0.657 174.031 174.700 -0.020 0.000 0.993 197 T CA -0.440 61.594 62.100 -0.109 0.000 0.967 197 T CB 1.744 70.504 68.868 -0.180 0.000 0.960 197 T HN 0.209 nan 8.240 nan 0.000 0.441 198 L N 4.713 125.947 121.223 0.018 0.000 2.275 198 L HA 0.715 5.055 4.340 0.000 0.000 0.288 198 L C -0.986 175.922 176.870 0.062 0.000 1.046 198 L CA -0.172 54.697 54.840 0.049 0.000 0.805 198 L CB 0.880 42.947 42.059 0.015 0.000 1.193 198 L HN 0.457 nan 8.230 nan 0.000 0.426 199 V N 4.171 124.160 119.914 0.126 0.000 2.789 199 V HA 1.010 5.130 4.120 0.000 0.000 0.311 199 V C 0.181 176.439 176.094 0.273 0.000 1.073 199 V CA -0.041 62.336 62.300 0.128 0.000 0.921 199 V CB 1.255 33.059 31.823 -0.032 0.000 1.009 199 V HN 1.055 nan 8.190 nan 0.000 0.426 200 G N 4.796 113.743 108.800 0.245 0.000 2.340 200 G HA2 0.137 4.097 3.960 0.000 0.000 0.527 200 G HA3 0.137 4.097 3.960 0.000 0.000 0.527 200 G C -2.901 172.103 174.900 0.174 0.000 1.381 200 G CA -0.263 45.006 45.100 0.281 0.000 1.001 200 G HN 0.455 nan 8.290 nan 0.000 0.626 201 P HA 0.044 nan 4.420 nan 0.000 0.219 201 P C 1.710 179.018 177.300 0.013 0.000 1.146 201 P CA 1.864 64.931 63.100 -0.055 0.000 0.808 201 P CB 0.129 31.586 31.700 -0.405 0.000 0.779 202 G N -1.460 107.367 108.800 0.044 0.000 3.262 202 G HA2 0.000 3.960 3.960 0.000 0.000 0.228 202 G HA3 0.000 3.960 3.960 0.000 0.000 0.228 202 G C 0.105 175.033 174.900 0.046 0.000 1.197 202 G CA 0.049 45.179 45.100 0.050 0.000 0.819 202 G HN 0.155 nan 8.290 nan 0.000 0.531 203 T N 3.340 117.925 114.554 0.053 0.000 2.779 203 T HA 0.350 4.701 4.350 0.000 0.000 0.296 203 T C -2.465 172.229 174.700 -0.011 0.000 0.938 203 T CA -0.891 61.220 62.100 0.019 0.000 1.119 203 T CB 1.767 70.658 68.868 0.039 0.000 0.891 203 T HN -0.014 nan 8.240 nan 0.000 0.526 204 P HA 0.223 nan 4.420 nan 0.000 0.276 204 P C -0.314 176.881 177.300 -0.175 0.000 1.235 204 P CA -0.377 62.653 63.100 -0.116 0.000 0.772 204 P CB 0.428 31.989 31.700 -0.232 0.000 0.871 205 L N 2.251 123.412 121.223 -0.104 0.000 2.648 205 L HA 0.397 4.737 4.340 0.000 0.000 0.238 205 L C 0.558 177.344 176.870 -0.140 0.000 1.316 205 L CA -0.235 54.550 54.840 -0.092 0.000 1.241 205 L CB -0.495 41.554 42.059 -0.016 0.000 1.499 205 L HN 0.352 nan 8.230 nan 0.000 0.411 206 A N 0.875 123.458 122.820 -0.394 0.000 2.508 206 A HA 0.552 4.872 4.320 0.000 0.000 0.336 206 A C -1.795 175.432 177.584 -0.595 0.000 1.360 206 A CA -1.284 50.397 52.037 -0.594 0.000 0.841 206 A CB 0.543 18.867 19.000 -1.126 0.000 1.136 206 A HN 0.174 nan 8.150 nan 0.000 0.489 207 P HA -0.171 nan 4.420 nan 0.000 0.220 207 P C 1.598 178.653 177.300 -0.408 0.000 1.144 207 P CA 0.967 63.736 63.100 -0.550 0.000 0.800 207 P CB 0.227 31.865 31.700 -0.102 0.000 0.772 208 V N -0.409 119.329 119.914 -0.293 0.000 2.469 208 V HA -0.235 3.886 4.120 0.000 0.000 0.251 208 V C 2.068 178.111 176.094 -0.086 0.000 1.064 208 V CA 1.575 63.800 62.300 -0.125 0.000 1.066 208 V CB -1.046 30.738 31.823 -0.066 0.000 0.667 208 V HN 0.044 nan 8.190 nan 0.000 0.461 209 L N -1.053 119.996 121.223 -0.290 0.000 2.261 209 L HA -0.163 4.177 4.340 0.000 0.000 0.216 209 L C 2.239 179.050 176.870 -0.098 0.000 1.114 209 L CA 1.312 56.017 54.840 -0.224 0.000 0.777 209 L CB -0.688 41.149 42.059 -0.371 0.000 0.910 209 L HN 0.319 nan 8.230 nan 0.000 0.440 210 F N 0.237 120.167 119.950 -0.034 0.000 2.604 210 F HA -0.094 4.433 4.527 0.000 0.000 0.298 210 F C 2.136 177.897 175.800 -0.066 0.000 1.131 210 F CA 0.537 58.510 58.000 -0.046 0.000 1.457 210 F CB -0.609 38.364 39.000 -0.047 0.000 1.095 210 F HN 0.174 nan 8.300 nan 0.000 0.574 211 E N -1.536 118.700 120.200 0.059 0.000 2.479 211 E HA -0.003 4.347 4.350 0.000 0.000 0.193 211 E C 0.443 176.832 176.600 -0.352 0.000 1.049 211 E CA 0.316 56.641 56.400 -0.125 0.000 0.870 211 E CB -0.002 29.605 29.700 -0.156 0.000 0.944 211 E HN 0.411 nan 8.360 nan 0.000 0.492 212 H N -0.496 118.569 119.070 -0.009 0.000 2.562 212 H HA 0.229 4.785 4.556 0.000 0.000 0.249 212 H C 0.739 176.051 175.328 -0.026 0.000 1.195 212 H CA 0.388 56.418 56.048 -0.029 0.000 0.938 212 H CB 1.068 30.791 29.762 -0.065 0.000 1.891 212 H HN 0.299 nan 8.280 nan 0.000 0.595 213 G N 1.074 109.899 108.800 0.043 0.000 2.157 213 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 213 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 213 G C -0.034 174.884 174.900 0.029 0.000 0.982 213 G CA -0.110 45.005 45.100 0.025 0.000 0.650 213 G HN 0.292 nan 8.290 nan 0.000 0.527 214 L N -0.772 120.494 121.223 0.071 0.000 2.334 214 L HA 0.670 5.011 4.340 0.000 0.000 0.273 214 L C 1.029 178.019 176.870 0.201 0.000 1.013 214 L CA -0.899 54.001 54.840 0.101 0.000 0.816 214 L CB 1.941 44.052 42.059 0.087 0.000 1.278 214 L HN 0.051 nan 8.230 nan 0.000 0.431 215 Q N 0.235 120.100 119.800 0.109 0.000 2.214 215 Q HA 0.266 4.606 4.340 0.000 0.000 0.229 215 Q C -0.587 175.387 176.000 -0.043 0.000 0.835 215 Q CA 0.077 55.873 55.803 -0.013 0.000 0.953 215 Q CB 1.188 29.874 28.738 -0.088 0.000 1.131 215 Q HN 0.515 nan 8.270 nan 0.000 0.501 216 E N 0.073 120.365 120.200 0.152 0.000 2.375 216 E HA 0.464 4.814 4.350 0.000 0.000 0.280 216 E C -1.663 175.061 176.600 0.206 0.000 0.972 216 E CA -0.532 55.973 56.400 0.175 0.000 0.782 216 E CB 1.289 31.000 29.700 0.018 0.000 1.229 216 E HN 0.040 nan 8.360 nan 0.000 0.439 217 L N 2.540 123.889 121.223 0.210 0.000 2.404 217 L HA 0.458 4.798 4.340 0.000 0.000 0.272 217 L C -0.590 176.318 176.870 0.063 0.000 0.980 217 L CA -0.749 54.145 54.840 0.090 0.000 0.836 217 L CB 2.100 44.167 42.059 0.013 0.000 1.238 217 L HN 0.343 nan 8.230 nan 0.000 0.408 218 S N 1.657 117.378 115.700 0.034 0.000 2.601 218 S HA 0.779 5.249 4.470 0.000 0.000 0.312 218 S C 0.068 174.707 174.600 0.066 0.000 1.107 218 S CA -0.241 57.975 58.200 0.027 0.000 1.129 218 S CB 0.786 63.962 63.200 -0.040 0.000 0.982 218 S HN 0.810 nan 8.310 nan 0.000 0.469 219 G N 2.912 111.764 108.800 0.086 0.000 3.302 219 G HA2 0.772 4.732 3.960 0.000 0.000 0.170 219 G HA3 0.772 4.732 3.960 0.000 0.000 0.170 219 G C -1.329 173.711 174.900 0.234 0.000 1.119 219 G CA -0.497 44.688 45.100 0.142 0.000 0.826 219 G HN 0.574 nan 8.290 nan 0.000 0.646 223 K N 0.920 121.249 120.400 -0.119 0.000 2.354 223 K HA 0.219 4.540 4.320 0.000 0.000 0.194 223 K C 0.115 176.729 176.600 0.023 0.000 1.045 223 K CA 0.123 56.394 56.287 -0.027 0.000 1.026 223 K CB 0.580 33.075 32.500 -0.008 0.000 0.866 223 K HN 0.590 nan 8.250 nan 0.000 0.530 224 D N 0.794 121.217 120.400 0.039 0.000 2.432 224 D HA 0.138 4.778 4.640 0.000 0.000 0.265 224 D C -0.024 176.333 176.300 0.095 0.000 1.160 224 D CA -0.141 53.898 54.000 0.064 0.000 0.911 224 D CB 0.591 41.433 40.800 0.070 0.000 1.052 224 D HN -0.119 nan 8.370 nan 0.000 0.508 225 N N 1.826 120.585 118.700 0.099 0.000 2.025 225 N HA -0.173 4.567 4.740 0.000 0.000 0.194 225 N C 1.781 177.417 175.510 0.211 0.000 1.044 225 N CA 1.726 54.871 53.050 0.159 0.000 0.851 225 N CB -0.243 38.311 38.487 0.111 0.000 1.036 225 N HN 0.495 nan 8.380 nan 0.000 0.422 226 A N 0.942 123.828 122.820 0.110 0.000 1.917 226 A HA -0.185 4.135 4.320 0.000 0.000 0.219 226 A C 2.269 179.941 177.584 0.147 0.000 1.182 226 A CA 1.730 53.819 52.037 0.087 0.000 0.633 226 A CB -0.545 18.476 19.000 0.034 0.000 0.819 226 A HN 0.306 nan 8.150 nan 0.000 0.448 227 R N -0.649 119.927 120.500 0.127 0.000 2.073 227 R HA -0.005 4.335 4.340 0.000 0.000 0.229 227 R C 2.350 178.726 176.300 0.127 0.000 1.120 227 R CA 1.248 57.416 56.100 0.113 0.000 0.967 227 R CB -0.418 29.936 30.300 0.090 0.000 0.862 227 R HN 0.426 nan 8.270 nan 0.000 0.436 228 A N 0.439 123.345 122.820 0.143 0.000 1.917 228 A HA -0.198 4.122 4.320 0.000 0.000 0.219 228 A C 1.926 179.534 177.584 0.040 0.000 1.182 228 A CA 1.451 53.538 52.037 0.083 0.000 0.633 228 A CB -0.766 18.286 19.000 0.086 0.000 0.819 228 A HN 0.397 nan 8.150 nan 0.000 0.448 229 F N -0.274 119.688 119.950 0.019 0.000 2.186 229 F HA -0.081 4.446 4.527 0.000 0.000 0.299 229 F C 2.573 178.385 175.800 0.020 0.000 1.090 229 F CA 1.535 59.546 58.000 0.019 0.000 1.307 229 F CB -0.259 38.754 39.000 0.021 0.000 1.019 229 F HN 0.119 nan 8.300 nan 0.000 0.489 230 R N 0.215 120.836 120.500 0.201 0.000 2.083 230 R HA -0.187 4.153 4.340 0.000 0.000 0.237 230 R C 2.211 178.556 176.300 0.075 0.000 1.137 230 R CA 1.935 58.106 56.100 0.118 0.000 0.951 230 R CB -0.863 29.492 30.300 0.093 0.000 0.851 230 R HN 0.308 nan 8.270 nan 0.000 0.434 231 I N 0.310 120.913 120.570 0.054 0.000 2.179 231 I HA -0.255 3.916 4.170 0.000 0.000 0.242 231 I C 2.329 178.452 176.117 0.011 0.000 1.088 231 I CA 1.172 62.487 61.300 0.025 0.000 1.357 231 I CB -0.267 37.734 38.000 0.003 0.000 1.051 231 I HN -0.037 nan 8.210 nan 0.000 0.409 232 V N 0.986 120.886 119.914 -0.023 0.000 2.490 232 V HA -0.246 3.874 4.120 0.000 0.000 0.250 232 V C 2.455 178.551 176.094 0.004 0.000 1.061 232 V CA 1.842 64.123 62.300 -0.033 0.000 1.064 232 V CB -0.975 30.763 31.823 -0.142 0.000 0.670 232 V HN 0.513 nan 8.190 nan 0.000 0.461 233 A N -0.610 122.227 122.820 0.029 0.000 2.206 233 A HA 0.357 4.677 4.320 0.000 0.000 0.211 233 A C 2.053 179.661 177.584 0.041 0.000 1.158 233 A CA 1.085 53.152 52.037 0.050 0.000 0.761 233 A CB -0.532 18.521 19.000 0.088 0.000 0.801 233 A HN 1.179 nan 8.150 nan 0.000 0.473 234 G N -2.117 106.704 108.800 0.034 0.000 2.159 234 G HA2 -0.107 3.853 3.960 0.000 0.000 0.256 234 G HA3 -0.107 3.853 3.960 0.000 0.000 0.256 234 G C 1.043 175.963 174.900 0.033 0.000 0.977 234 G CA 0.758 45.876 45.100 0.030 0.000 0.652 234 G HN 1.441 nan 8.290 nan 0.000 0.531 235 A N -0.531 122.314 122.820 0.041 0.000 2.167 235 A HA 0.478 4.798 4.320 0.000 0.000 0.214 235 A C 0.911 178.519 177.584 0.040 0.000 1.151 235 A CA 1.331 53.393 52.037 0.041 0.000 0.735 235 A CB 0.087 19.117 19.000 0.049 0.000 0.802 235 A HN 0.568 nan 8.150 nan 0.000 0.467 236 E N -0.838 119.386 120.200 0.040 0.000 2.224 236 E HA 0.447 4.797 4.350 0.000 0.000 0.265 236 E C -0.384 176.237 176.600 0.035 0.000 0.878 236 E CA -0.342 56.081 56.400 0.039 0.000 0.759 236 E CB 1.488 31.214 29.700 0.044 0.000 1.164 236 E HN 0.094 nan 8.360 nan 0.000 0.414 237 K N 1.997 122.417 120.400 0.034 0.000 3.192 237 K HA 0.327 4.647 4.320 0.000 0.000 0.269 237 K C -0.296 176.327 176.600 0.037 0.000 1.270 237 K CA 0.051 56.357 56.287 0.032 0.000 1.249 237 K CB -0.305 32.212 32.500 0.029 0.000 1.528 237 K HN 0.230 nan 8.250 nan 0.000 0.360 238 V N -0.226 119.712 119.914 0.040 0.000 3.040 238 V HA 0.380 4.500 4.120 0.000 0.000 0.312 238 V C 0.013 176.135 176.094 0.046 0.000 1.115 238 V CA -1.410 60.919 62.300 0.048 0.000 0.998 238 V CB 2.247 34.100 31.823 0.052 0.000 1.042 238 V HN 0.308 nan 8.190 nan 0.000 0.433 239 K N 1.208 121.647 120.400 0.065 0.000 2.202 239 K HA 0.274 4.594 4.320 0.000 0.000 0.264 239 K C 0.830 177.422 176.600 -0.013 0.000 1.010 239 K CA -0.382 55.942 56.287 0.061 0.000 0.940 239 K CB 1.190 33.789 32.500 0.166 0.000 0.983 239 K HN 0.653 nan 8.250 nan 0.000 0.475 240 I N 1.184 121.638 120.570 -0.193 0.000 2.567 240 I HA -0.124 4.046 4.170 0.000 0.000 0.257 240 I C 1.357 177.256 176.117 -0.363 0.000 1.184 240 I CA 1.291 62.372 61.300 -0.365 0.000 1.451 240 I CB -0.531 37.053 38.000 -0.693 0.000 1.089 240 I HN 0.702 nan 8.210 nan 0.000 0.441 241 Y N 0.123 120.311 120.300 -0.186 0.000 2.403 241 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 241 Y C 2.688 178.715 175.900 0.211 0.000 1.143 241 Y CA 1.347 59.448 58.100 0.002 0.000 1.257 241 Y CB -1.075 37.397 38.460 0.020 0.000 0.984 241 Y HN 0.125 nan 8.280 nan 0.000 0.550 242 S N -0.300 115.546 115.700 0.244 0.000 2.419 242 S HA -0.183 4.288 4.470 0.000 0.000 0.235 242 S C 2.036 176.750 174.600 0.190 0.000 1.019 242 S CA 1.015 59.328 58.200 0.189 0.000 0.982 242 S CB -0.402 62.872 63.200 0.124 0.000 0.789 242 S HN 0.505 nan 8.310 nan 0.000 0.490 243 A N 0.464 123.424 122.820 0.233 0.000 2.307 243 A HA 0.619 4.939 4.320 0.000 0.000 0.218 243 A C 0.989 178.689 177.584 0.193 0.000 1.228 243 A CA 0.513 52.671 52.037 0.201 0.000 0.857 243 A CB -0.166 18.936 19.000 0.171 0.000 0.897 243 A HN 0.536 nan 8.150 nan 0.000 0.495 244 G N -1.276 107.670 108.800 0.242 0.000 2.474 244 G HA2 0.459 4.420 3.960 0.000 0.000 0.234 244 G HA3 0.459 4.420 3.960 0.000 0.000 0.234 244 G C -1.454 173.388 174.900 -0.096 0.000 1.204 244 G CA -0.006 45.000 45.100 -0.158 0.000 0.939 244 G HN 0.367 nan 8.290 nan 0.000 0.491 245 Q N 0.164 119.707 119.800 -0.429 0.000 2.331 245 Q HA 0.517 4.857 4.340 0.000 0.000 0.272 245 Q C -1.037 174.902 176.000 -0.101 0.000 1.062 245 Q CA -0.710 55.026 55.803 -0.112 0.000 0.806 245 Q CB 1.928 30.616 28.738 -0.085 0.000 1.312 245 Q HN 0.434 nan 8.270 nan 0.000 0.431 246 K N 1.420 121.916 120.400 0.160 0.000 2.326 246 K HA 0.369 4.689 4.320 0.000 0.000 0.275 246 K C -0.442 176.195 176.600 0.061 0.000 1.018 246 K CA -0.256 56.148 56.287 0.195 0.000 0.962 246 K CB 1.032 33.643 32.500 0.184 0.000 0.953 246 K HN 0.470 nan 8.250 nan 0.000 0.475 247 V N -1.152 118.790 119.914 0.047 0.000 2.888 247 V HA 0.536 4.656 4.120 0.000 0.000 0.309 247 V C -0.809 175.309 176.094 0.040 0.000 1.114 247 V CA -0.660 61.653 62.300 0.021 0.000 0.940 247 V CB 2.150 33.940 31.823 -0.055 0.000 1.021 247 V HN 0.675 nan 8.190 nan 0.000 0.426 248 T N 6.159 120.742 114.554 0.048 0.000 2.841 248 T HA 0.727 5.078 4.350 0.000 0.000 0.285 248 T C -0.344 174.403 174.700 0.079 0.000 0.991 248 T CA -0.263 61.868 62.100 0.052 0.000 0.966 248 T CB 1.153 70.037 68.868 0.027 0.000 0.962 248 T HN 0.990 nan 8.240 nan 0.000 0.438 249 I N 0.301 120.945 120.570 0.124 0.000 2.474 249 I HA 0.684 4.854 4.170 0.000 0.000 0.294 249 I C -0.496 175.739 176.117 0.197 0.000 1.005 249 I CA -1.089 60.321 61.300 0.183 0.000 1.113 249 I CB 1.740 39.900 38.000 0.268 0.000 1.289 249 I HN 0.235 nan 8.210 nan 0.000 0.436 250 K N 4.401 124.807 120.400 0.010 0.000 2.156 250 K HA 0.420 4.740 4.320 0.000 0.000 0.250 250 K C -0.441 175.758 176.600 -0.668 0.000 0.955 250 K CA -0.954 55.191 56.287 -0.237 0.000 0.855 250 K CB 2.590 34.997 32.500 -0.155 0.000 1.101 250 K HN 0.579 nan 8.250 nan 0.000 0.434 251 K N 0.000 119.707 120.400 -1.155 0.000 2.780 251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 251 K CA 0.000 55.566 56.287 -1.202 0.000 0.838 251 K CB 0.000 31.937 32.500 -0.938 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543