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 3bb1_1_F DATA FIRST_RESID 8 DATA SEQUENCE VRGWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVMGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VMVSRSRAGF TLNIIDTPGL IEGGYINDMA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKK XXXXXDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.080 176.094 -0.023 0.000 1.182 8 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 8 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 9 R N 3.745 124.231 120.500 -0.022 0.000 2.674 9 R HA 0.755 5.095 4.340 -0.000 0.000 0.266 9 R C 0.569 176.881 176.300 0.021 0.000 1.016 9 R CA -0.310 55.789 56.100 -0.001 0.000 1.062 9 R CB 1.350 31.648 30.300 -0.002 0.000 1.142 9 R HN 1.128 nan 8.270 nan 0.000 0.517 10 G N 0.267 109.094 108.800 0.046 0.000 2.432 10 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.239 10 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.239 10 G C -0.683 174.309 174.900 0.153 0.000 1.291 10 G CA -0.407 44.749 45.100 0.093 0.000 0.863 10 G HN 0.592 nan 8.290 nan 0.000 0.560 11 W N 3.621 124.917 121.300 -0.005 0.000 1.224 11 W HA 0.132 4.792 4.660 0.000 0.000 0.503 11 W C 1.729 178.208 176.519 -0.066 0.000 0.592 11 W CA -0.881 56.452 57.345 -0.019 0.000 2.414 11 W CB -0.944 28.522 29.460 0.010 0.000 1.352 11 W HN 0.659 nan 8.180 nan 0.000 0.226 12 S N -0.172 115.646 115.700 0.197 0.000 2.402 12 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 12 S C 2.182 176.779 174.600 -0.006 0.000 1.030 12 S CA 1.483 59.720 58.200 0.062 0.000 1.003 12 S CB -0.762 62.462 63.200 0.041 0.000 0.813 12 S HN 0.400 nan 8.310 nan 0.000 0.477 13 G N 2.107 110.968 108.800 0.102 0.000 2.475 13 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 13 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 13 G C 1.313 175.888 174.900 -0.542 0.000 1.125 13 G CA 0.895 45.968 45.100 -0.046 0.000 0.755 13 G HN 0.689 nan 8.290 nan 0.000 0.565 14 I N 0.166 120.271 120.570 -0.775 0.000 2.756 14 I HA -0.104 4.066 4.170 -0.000 0.000 0.262 14 I C 1.820 177.424 176.117 -0.856 0.000 1.225 14 I CA 0.931 61.404 61.300 -1.378 0.000 1.472 14 I CB -0.134 37.150 38.000 -1.193 0.000 1.094 14 I HN -0.028 nan 8.210 nan 0.000 0.454 15 N N 1.003 119.419 118.700 -0.474 0.000 2.364 15 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 15 N C 1.877 177.250 175.510 -0.228 0.000 1.022 15 N CA 1.862 54.751 53.050 -0.269 0.000 0.883 15 N CB -0.677 37.714 38.487 -0.159 0.000 0.965 15 N HN 0.602 nan 8.380 nan 0.000 0.438 16 T N -2.126 112.246 114.554 -0.304 0.000 3.023 16 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 16 T C 0.811 175.532 174.700 0.034 0.000 1.093 16 T CA 0.080 62.110 62.100 -0.116 0.000 1.129 16 T CB -0.326 68.509 68.868 -0.055 0.000 0.899 16 T HN -0.153 nan 8.240 nan 0.000 0.491 17 F N 2.772 122.665 119.950 -0.095 0.000 2.532 17 F HA 0.589 5.116 4.527 -0.000 0.000 0.323 17 F C 1.305 177.043 175.800 -0.103 0.000 1.234 17 F CA -1.951 55.976 58.000 -0.122 0.000 1.323 17 F CB -0.554 38.343 39.000 -0.172 0.000 1.183 17 F HN 0.224 nan 8.300 nan 0.000 0.589 18 A N 2.060 124.941 122.820 0.100 0.000 2.445 18 A HA 0.315 4.635 4.320 -0.000 0.000 0.242 18 A C -1.613 175.979 177.584 0.013 0.000 1.075 18 A CA -1.024 51.026 52.037 0.021 0.000 0.777 18 A CB -0.361 18.626 19.000 -0.022 0.000 1.013 18 A HN 0.532 nan 8.150 nan 0.000 0.493 19 P HA -0.186 nan 4.420 nan 0.000 0.216 19 P C 1.637 178.921 177.300 -0.027 0.000 1.150 19 P CA 2.232 65.320 63.100 -0.020 0.000 0.837 19 P CB 0.090 31.776 31.700 -0.023 0.000 0.786 20 A N -0.834 121.967 122.820 -0.031 0.000 1.883 20 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 20 A C 2.310 179.861 177.584 -0.053 0.000 1.186 20 A CA 2.617 54.630 52.037 -0.041 0.000 0.624 20 A CB -1.960 17.015 19.000 -0.043 0.000 0.822 20 A HN 0.159 nan 8.150 nan 0.000 0.444 21 T N -0.144 114.373 114.554 -0.063 0.000 2.833 21 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 21 T C 2.043 176.717 174.700 -0.042 0.000 1.054 21 T CA 1.644 63.686 62.100 -0.097 0.000 1.135 21 T CB -0.222 68.539 68.868 -0.178 0.000 0.869 21 T HN 0.619 nan 8.240 nan 0.000 0.466 22 Q N 0.459 120.258 119.800 -0.001 0.000 2.046 22 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 22 Q C 2.770 178.732 176.000 -0.064 0.000 0.975 22 Q CA 1.827 57.616 55.803 -0.022 0.000 0.836 22 Q CB -0.367 28.343 28.738 -0.047 0.000 0.896 22 Q HN 0.654 nan 8.270 nan 0.000 0.428 23 T N 0.075 114.595 114.554 -0.057 0.000 2.737 23 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 23 T C 1.641 176.302 174.700 -0.066 0.000 1.038 23 T CA 1.074 63.138 62.100 -0.059 0.000 1.144 23 T CB -0.207 68.632 68.868 -0.047 0.000 0.866 23 T HN 0.146 nan 8.240 nan 0.000 0.434 24 K N 0.952 121.312 120.400 -0.066 0.000 2.063 24 K HA 0.018 4.338 4.320 -0.000 0.000 0.208 24 K C 2.311 178.858 176.600 -0.089 0.000 1.048 24 K CA 0.870 57.114 56.287 -0.072 0.000 0.928 24 K CB -0.452 32.004 32.500 -0.073 0.000 0.713 24 K HN 0.120 nan 8.250 nan 0.000 0.442 25 L N 1.387 122.549 121.223 -0.102 0.000 1.970 25 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 25 L C 2.124 178.909 176.870 -0.141 0.000 1.071 25 L CA 1.795 56.560 54.840 -0.125 0.000 0.751 25 L CB -0.800 41.190 42.059 -0.116 0.000 0.889 25 L HN 0.268 nan 8.230 nan 0.000 0.432 26 L N -0.217 120.927 121.223 -0.132 0.000 2.042 26 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 26 L C 2.618 179.432 176.870 -0.094 0.000 1.076 26 L CA 1.682 56.452 54.840 -0.117 0.000 0.749 26 L CB -0.465 41.536 42.059 -0.097 0.000 0.893 26 L HN 0.440 nan 8.230 nan 0.000 0.432 27 E N 0.848 121.000 120.200 -0.081 0.000 2.012 27 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 27 E C 2.328 178.880 176.600 -0.081 0.000 1.007 27 E CA 1.524 57.883 56.400 -0.068 0.000 0.816 27 E CB -0.269 29.397 29.700 -0.056 0.000 0.762 27 E HN 0.414 nan 8.360 nan 0.000 0.451 28 L N 0.365 121.532 121.223 -0.093 0.000 2.137 28 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 28 L C 2.708 179.484 176.870 -0.158 0.000 1.085 28 L CA 0.656 55.432 54.840 -0.107 0.000 0.760 28 L CB -0.371 41.624 42.059 -0.106 0.000 0.893 28 L HN 0.295 nan 8.230 nan 0.000 0.434 29 L N -0.443 120.665 121.223 -0.192 0.000 2.313 29 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 29 L C 2.213 178.955 176.870 -0.213 0.000 1.119 29 L CA 1.502 56.154 54.840 -0.313 0.000 0.809 29 L CB -0.703 41.205 42.059 -0.252 0.000 0.933 29 L HN 0.115 nan 8.230 nan 0.000 0.449 30 G N 0.176 108.910 108.800 -0.110 0.000 2.454 30 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.214 30 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.214 30 G C 1.152 176.029 174.900 -0.037 0.000 1.217 30 G CA 0.668 45.739 45.100 -0.049 0.000 0.799 30 G HN 0.621 nan 8.290 nan 0.000 0.538 31 N N 0.635 119.308 118.700 -0.044 0.000 2.635 31 N HA 0.048 4.788 4.740 -0.000 0.000 0.191 31 N C 1.821 177.317 175.510 -0.023 0.000 1.155 31 N CA 0.439 53.473 53.050 -0.026 0.000 0.927 31 N CB -0.206 38.266 38.487 -0.025 0.000 0.976 31 N HN 0.411 nan 8.380 nan 0.000 0.448 32 L N -0.019 121.173 121.223 -0.051 0.000 1.973 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 32 L C 2.198 179.108 176.870 0.066 0.000 1.073 32 L CA 1.476 56.306 54.840 -0.017 0.000 0.746 32 L CB -0.371 41.603 42.059 -0.141 0.000 0.891 32 L HN 0.279 nan 8.230 nan 0.000 0.433 33 K N -0.196 120.255 120.400 0.085 0.000 2.442 33 K HA -0.186 4.134 4.320 -0.000 0.000 0.198 33 K C 1.609 178.249 176.600 0.066 0.000 1.044 33 K CA 1.202 57.560 56.287 0.119 0.000 0.948 33 K CB -0.521 32.066 32.500 0.146 0.000 0.762 33 K HN 0.327 nan 8.250 nan 0.000 0.472 34 Q N 0.605 120.429 119.800 0.039 0.000 2.451 34 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 34 Q C 0.065 176.081 176.000 0.026 0.000 0.947 34 Q CA 0.550 56.369 55.803 0.027 0.000 0.937 34 Q CB 0.386 29.132 28.738 0.013 0.000 1.025 34 Q HN 0.461 nan 8.270 nan 0.000 0.511 35 E N 0.048 120.269 120.200 0.034 0.000 2.869 35 E HA 0.064 4.414 4.350 -0.000 0.000 0.207 35 E C -0.626 175.999 176.600 0.042 0.000 0.986 35 E CA -0.125 56.294 56.400 0.032 0.000 1.131 35 E CB 0.457 30.175 29.700 0.029 0.000 1.098 35 E HN 0.142 nan 8.360 nan 0.000 0.459 36 D N 0.706 121.134 120.400 0.047 0.000 2.931 36 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 36 D C -0.099 176.242 176.300 0.068 0.000 1.180 36 D CA 0.617 54.648 54.000 0.052 0.000 0.784 36 D CB -1.026 39.794 40.800 0.032 0.000 1.093 36 D HN 0.112 nan 8.370 nan 0.000 0.421 37 V N 1.946 121.918 119.914 0.098 0.000 2.229 37 V HA 0.036 4.155 4.120 -0.000 0.000 0.245 37 V C 1.477 177.708 176.094 0.229 0.000 1.243 37 V CA -0.086 62.298 62.300 0.140 0.000 1.176 37 V CB 0.450 32.366 31.823 0.155 0.000 1.323 37 V HN 0.139 nan 8.190 nan 0.000 0.499 38 N N 2.242 121.023 118.700 0.135 0.000 2.461 38 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 38 N C 0.604 176.031 175.510 -0.140 0.000 1.134 38 N CA 0.410 53.528 53.050 0.112 0.000 0.878 38 N CB 0.693 39.205 38.487 0.041 0.000 0.972 38 N HN 0.698 nan 8.380 nan 0.000 0.456 39 S N -0.320 115.262 115.700 -0.198 0.000 2.565 39 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 39 S C -1.912 172.572 174.600 -0.193 0.000 1.144 39 S CA -0.825 57.076 58.200 -0.499 0.000 0.849 39 S CB 0.783 63.809 63.200 -0.289 0.000 1.103 39 S HN -0.008 nan 8.310 nan 0.000 0.455 40 L N 2.015 123.115 121.223 -0.204 0.000 2.482 40 L HA 0.566 4.905 4.340 -0.000 0.000 0.263 40 L C -0.793 176.060 176.870 -0.029 0.000 0.957 40 L CA -0.599 54.253 54.840 0.021 0.000 0.836 40 L CB 2.799 44.992 42.059 0.224 0.000 1.324 40 L HN 0.782 nan 8.230 nan 0.000 0.406 41 T N 3.585 118.129 114.554 -0.016 0.000 2.758 41 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 41 T C -0.213 174.480 174.700 -0.012 0.000 0.981 41 T CA -0.204 61.880 62.100 -0.026 0.000 0.965 41 T CB 0.905 69.752 68.868 -0.036 0.000 0.927 41 T HN 0.231 nan 8.240 nan 0.000 0.448 42 I N 3.810 124.376 120.570 -0.005 0.000 2.354 42 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 42 I C -0.671 175.433 176.117 -0.022 0.000 0.989 42 I CA -0.950 60.350 61.300 0.000 0.000 1.188 42 I CB 1.541 39.561 38.000 0.033 0.000 1.342 42 I HN 0.325 nan 8.210 nan 0.000 0.457 43 L N 8.845 130.039 121.223 -0.049 0.000 2.276 43 L HA 0.501 4.840 4.340 -0.000 0.000 0.286 43 L C -0.689 176.150 176.870 -0.050 0.000 1.024 43 L CA -0.316 54.481 54.840 -0.072 0.000 0.826 43 L CB 1.315 43.281 42.059 -0.156 0.000 1.211 43 L HN 0.284 nan 8.230 nan 0.000 0.422 44 V N 6.946 126.838 119.914 -0.036 0.000 2.370 44 V HA 0.565 4.685 4.120 -0.000 0.000 0.279 44 V C 0.273 176.341 176.094 -0.043 0.000 1.029 44 V CA -0.245 62.039 62.300 -0.027 0.000 0.870 44 V CB 1.091 32.904 31.823 -0.016 0.000 0.984 44 V HN 0.840 nan 8.190 nan 0.000 0.451 45 M N 3.394 122.962 119.600 -0.052 0.000 2.575 45 M HA 0.882 5.362 4.480 -0.000 0.000 0.284 45 M C 0.050 176.235 176.300 -0.191 0.000 1.253 45 M CA -0.438 54.818 55.300 -0.073 0.000 0.861 45 M CB 2.878 35.472 32.600 -0.009 0.000 1.733 45 M HN 0.803 nan 8.290 nan 0.000 0.462 46 G N 0.673 109.361 108.800 -0.186 0.000 2.322 46 G HA2 0.310 4.270 3.960 -0.000 0.000 0.295 46 G HA3 0.310 4.270 3.960 -0.000 0.000 0.295 46 G C -1.893 172.916 174.900 -0.152 0.000 1.369 46 G CA -1.030 43.896 45.100 -0.290 0.000 0.821 46 G HN 0.593 nan 8.290 nan 0.000 0.536 47 K N -0.586 119.726 120.400 -0.147 0.000 2.188 47 K HA 0.423 4.743 4.320 -0.000 0.000 0.246 47 K C 1.085 177.641 176.600 -0.073 0.000 1.026 47 K CA 0.409 56.650 56.287 -0.076 0.000 0.871 47 K CB 0.256 32.717 32.500 -0.065 0.000 1.042 47 K HN 0.679 nan 8.250 nan 0.000 0.509 48 G N -1.098 107.673 108.800 -0.049 0.000 2.539 48 G HA2 0.368 4.328 3.960 -0.000 0.000 0.258 48 G HA3 0.368 4.328 3.960 -0.000 0.000 0.258 48 G C 0.650 175.519 174.900 -0.051 0.000 1.202 48 G CA -0.026 45.048 45.100 -0.043 0.000 0.851 48 G HN 0.746 nan 8.290 nan 0.000 0.556 49 G N -1.393 107.380 108.800 -0.046 0.000 2.168 49 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.257 49 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.257 49 G C 0.962 175.830 174.900 -0.053 0.000 0.997 49 G CA 1.185 46.257 45.100 -0.047 0.000 0.708 49 G HN 1.971 nan 8.290 nan 0.000 0.520 50 V N -3.200 116.680 119.914 -0.057 0.000 3.621 50 V HA 0.660 4.780 4.120 -0.000 0.000 0.285 50 V C 1.522 177.611 176.094 -0.009 0.000 1.346 50 V CA 0.895 63.158 62.300 -0.062 0.000 1.104 50 V CB 0.131 31.898 31.823 -0.094 0.000 0.913 50 V HN 2.195 nan 8.190 nan 0.000 0.432 51 G N 0.993 109.790 108.800 -0.005 0.000 2.309 51 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.183 51 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.183 51 G C 0.354 175.244 174.900 -0.017 0.000 1.063 51 G CA 0.324 45.427 45.100 0.005 0.000 0.768 51 G HN 0.492 nan 8.290 nan 0.000 0.490 52 K N 0.247 120.629 120.400 -0.030 0.000 1.967 52 K HA 0.004 4.324 4.320 -0.000 0.000 0.212 52 K C 2.637 179.229 176.600 -0.014 0.000 1.044 52 K CA 1.593 57.862 56.287 -0.030 0.000 0.942 52 K CB -0.349 32.122 32.500 -0.048 0.000 0.726 52 K HN 0.260 nan 8.250 nan 0.000 0.440 53 S N 1.303 116.991 115.700 -0.020 0.000 2.402 53 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 53 S C 2.091 176.697 174.600 0.009 0.000 1.030 53 S CA 1.550 59.743 58.200 -0.012 0.000 1.003 53 S CB -0.266 62.922 63.200 -0.021 0.000 0.813 53 S HN 0.223 nan 8.310 nan 0.000 0.477 54 S N 1.252 116.955 115.700 0.006 0.000 2.383 54 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 54 S C 2.081 176.717 174.600 0.061 0.000 1.026 54 S CA 1.429 59.642 58.200 0.021 0.000 0.981 54 S CB -0.591 62.602 63.200 -0.011 0.000 0.818 54 S HN 0.620 nan 8.310 nan 0.000 0.472 55 T N 2.157 116.742 114.554 0.051 0.000 2.812 55 T HA -0.017 4.333 4.350 -0.000 0.000 0.264 55 T C 1.990 176.766 174.700 0.127 0.000 1.042 55 T CA 0.968 63.128 62.100 0.099 0.000 1.140 55 T CB -0.470 68.435 68.868 0.063 0.000 0.870 55 T HN 0.181 nan 8.240 nan 0.000 0.445 56 V N 2.849 122.808 119.914 0.076 0.000 2.231 56 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 56 V C 2.482 178.637 176.094 0.102 0.000 1.054 56 V CA 1.825 64.167 62.300 0.070 0.000 1.015 56 V CB -0.724 31.113 31.823 0.024 0.000 0.638 56 V HN 0.432 nan 8.190 nan 0.000 0.444 57 N N 0.367 119.122 118.700 0.091 0.000 2.192 57 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 57 N C 2.016 177.635 175.510 0.183 0.000 1.013 57 N CA 1.791 54.908 53.050 0.111 0.000 0.863 57 N CB -0.437 38.098 38.487 0.080 0.000 0.990 57 N HN 0.538 nan 8.380 nan 0.000 0.430 58 S N 0.722 116.557 115.700 0.224 0.000 2.368 58 S HA 0.051 4.521 4.470 -0.000 0.000 0.224 58 S C 2.098 176.906 174.600 0.346 0.000 1.029 58 S CA 0.580 58.962 58.200 0.304 0.000 0.988 58 S CB -0.079 63.393 63.200 0.455 0.000 0.838 58 S HN 0.288 nan 8.310 nan 0.000 0.462 59 I N 1.359 122.129 120.570 0.333 0.000 2.233 59 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 59 I C 1.966 178.462 176.117 0.632 0.000 1.093 59 I CA 0.831 62.378 61.300 0.412 0.000 1.380 59 I CB -0.387 37.802 38.000 0.314 0.000 1.067 59 I HN 0.215 nan 8.210 nan 0.000 0.413 60 I N 0.997 121.792 120.570 0.374 0.000 2.264 60 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 60 I C 1.911 178.308 176.117 0.467 0.000 1.111 60 I CA 1.738 63.211 61.300 0.289 0.000 1.382 60 I CB -1.740 36.290 38.000 0.049 0.000 1.060 60 I HN 0.529 nan 8.210 nan 0.000 0.418 61 G N 0.973 109.999 108.800 0.376 0.000 2.131 61 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 61 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 61 G C 0.069 175.058 174.900 0.148 0.000 0.990 61 G CA 0.171 45.441 45.100 0.284 0.000 0.671 61 G HN 0.471 nan 8.290 nan 0.000 0.521 62 E N -1.090 119.193 120.200 0.138 0.000 2.445 62 E HA 0.524 4.874 4.350 -0.000 0.000 0.279 62 E C -0.575 176.070 176.600 0.075 0.000 1.018 62 E CA -1.263 55.188 56.400 0.085 0.000 0.816 62 E CB 1.063 30.800 29.700 0.061 0.000 1.356 62 E HN 0.162 nan 8.360 nan 0.000 0.462 63 R N 1.090 121.622 120.500 0.053 0.000 2.391 63 R HA 0.240 4.580 4.340 -0.000 0.000 0.310 63 R C -0.197 176.119 176.300 0.027 0.000 1.174 63 R CA -0.135 55.989 56.100 0.041 0.000 1.118 63 R CB 1.016 31.337 30.300 0.034 0.000 1.134 63 R HN 0.251 nan 8.270 nan 0.000 0.524 64 V N 2.443 122.372 119.914 0.024 0.000 3.661 64 V HA 0.042 4.162 4.120 -0.000 0.000 0.271 64 V C 0.154 176.249 176.094 0.001 0.000 1.315 64 V CA 0.319 62.625 62.300 0.010 0.000 1.072 64 V CB 1.231 33.057 31.823 0.005 0.000 0.830 64 V HN 0.447 nan 8.190 nan 0.000 0.443 65 V N -0.469 119.447 119.914 0.003 0.000 2.735 65 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 65 V C -0.118 175.974 176.094 -0.004 0.000 1.061 65 V CA -0.406 61.890 62.300 -0.008 0.000 0.913 65 V CB 1.410 33.223 31.823 -0.017 0.000 1.005 65 V HN 0.257 nan 8.190 nan 0.000 0.428 66 S N 4.802 120.497 115.700 -0.008 0.000 2.580 66 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 66 S C -0.101 174.492 174.600 -0.012 0.000 1.329 66 S CA -0.401 57.795 58.200 -0.006 0.000 1.036 66 S CB 0.852 64.050 63.200 -0.003 0.000 0.919 66 S HN 1.424 nan 8.310 nan 0.000 0.515 67 I N -1.220 119.341 120.570 -0.015 0.000 2.957 67 I HA 0.889 5.059 4.170 -0.000 0.000 0.310 67 I C -0.383 175.709 176.117 -0.041 0.000 1.063 67 I CA -0.888 60.395 61.300 -0.029 0.000 1.033 67 I CB 2.185 40.167 38.000 -0.031 0.000 1.230 67 I HN 0.661 nan 8.210 nan 0.000 0.447 68 S N 2.099 117.759 115.700 -0.066 0.000 2.533 68 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 68 S C -2.352 172.120 174.600 -0.213 0.000 1.143 68 S CA -0.803 57.334 58.200 -0.105 0.000 0.891 68 S CB 1.784 64.967 63.200 -0.028 0.000 1.105 68 S HN 0.712 nan 8.310 nan 0.000 0.468 69 P HA 0.359 nan 4.420 nan 0.000 0.255 69 P C 0.008 176.863 177.300 -0.742 0.000 1.248 69 P CA 0.205 62.901 63.100 -0.673 0.000 0.807 69 P CB -0.051 31.071 31.700 -0.963 0.000 1.150 70 F N -1.038 118.916 119.950 0.007 0.000 2.496 70 F HA 0.273 4.800 4.527 -0.000 0.000 0.274 70 F C 0.573 176.374 175.800 0.001 0.000 0.924 70 F CA -0.015 57.988 58.000 0.004 0.000 1.147 70 F CB -0.306 38.697 39.000 0.005 0.000 0.969 70 F HN -0.216 nan 8.300 nan 0.000 0.749 71 Q N -1.076 118.825 119.800 0.168 0.000 2.495 71 Q HA 0.547 4.887 4.340 -0.000 0.000 0.287 71 Q C 0.427 176.456 176.000 0.048 0.000 1.078 71 Q CA -0.494 55.368 55.803 0.098 0.000 0.793 71 Q CB 1.833 30.629 28.738 0.097 0.000 1.459 71 Q HN -0.176 nan 8.270 nan 0.000 0.422 72 S N -0.052 115.666 115.700 0.030 0.000 2.356 72 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 72 S C -0.282 174.320 174.600 0.003 0.000 1.036 72 S CA 0.756 58.962 58.200 0.010 0.000 0.965 72 S CB -0.016 63.188 63.200 0.007 0.000 0.864 72 S HN 0.633 nan 8.310 nan 0.000 0.471 73 E N 0.933 121.137 120.200 0.007 0.000 2.459 73 E HA 0.379 4.729 4.350 -0.000 0.000 0.264 73 E C 0.283 176.879 176.600 -0.007 0.000 1.055 73 E CA 0.263 56.663 56.400 -0.001 0.000 0.957 73 E CB 0.139 29.841 29.700 0.003 0.000 0.952 73 E HN 0.323 nan 8.360 nan 0.000 0.448 74 G N 1.390 110.180 108.800 -0.018 0.000 2.400 74 G HA2 0.449 4.409 3.960 -0.000 0.000 0.333 74 G HA3 0.449 4.409 3.960 -0.000 0.000 0.333 74 G C -2.320 172.560 174.900 -0.035 0.000 1.143 74 G CA -1.837 43.250 45.100 -0.022 0.000 0.914 74 G HN 0.352 nan 8.290 nan 0.000 0.480 75 P HA 0.099 nan 4.420 nan 0.000 0.238 75 P C 1.139 178.404 177.300 -0.060 0.000 1.729 75 P CA -0.228 62.849 63.100 -0.037 0.000 1.055 75 P CB 0.210 31.898 31.700 -0.021 0.000 1.980 76 R N 1.614 122.059 120.500 -0.092 0.000 2.092 76 R HA 0.017 4.356 4.340 -0.000 0.000 0.226 76 R C -0.913 175.276 176.300 -0.186 0.000 1.140 76 R CA 1.046 57.071 56.100 -0.125 0.000 0.910 76 R CB -2.215 28.035 30.300 -0.083 0.000 0.822 76 R HN 0.382 nan 8.270 nan 0.000 0.433 77 P HA 0.060 nan 4.420 nan 0.000 0.274 77 P C -0.430 176.485 177.300 -0.642 0.000 1.264 77 P CA 0.127 62.921 63.100 -0.510 0.000 0.795 77 P CB 0.559 31.801 31.700 -0.762 0.000 1.064 78 V N -2.054 117.544 119.914 -0.527 0.000 2.932 78 V HA 0.590 4.710 4.120 -0.000 0.000 0.307 78 V C -1.018 174.999 176.094 -0.128 0.000 1.147 78 V CA -1.001 61.140 62.300 -0.265 0.000 0.951 78 V CB 2.009 33.766 31.823 -0.110 0.000 1.031 78 V HN 0.489 nan 8.190 nan 0.000 0.426 79 M N 4.975 124.650 119.600 0.124 0.000 2.129 79 M HA 0.687 5.167 4.480 -0.000 0.000 0.348 79 M C -1.390 174.936 176.300 0.043 0.000 1.116 79 M CA -0.606 54.774 55.300 0.133 0.000 1.022 79 M CB 1.520 34.263 32.600 0.239 0.000 1.599 79 M HN 0.721 nan 8.290 nan 0.000 0.449 80 V N 3.988 123.895 119.914 -0.012 0.000 2.347 80 V HA 0.449 4.569 4.120 -0.000 0.000 0.280 80 V C -0.455 175.581 176.094 -0.096 0.000 1.021 80 V CA -0.521 61.749 62.300 -0.050 0.000 0.847 80 V CB 1.416 33.202 31.823 -0.061 0.000 0.990 80 V HN 0.880 nan 8.190 nan 0.000 0.444 81 S N 6.256 121.895 115.700 -0.102 0.000 2.498 81 S HA 0.715 5.185 4.470 -0.000 0.000 0.317 81 S C -0.482 174.017 174.600 -0.168 0.000 1.090 81 S CA -0.928 57.190 58.200 -0.137 0.000 1.089 81 S CB 1.296 64.440 63.200 -0.092 0.000 0.997 81 S HN 0.625 nan 8.310 nan 0.000 0.470 82 R N 1.333 121.679 120.500 -0.256 0.000 2.673 82 R HA 0.581 4.921 4.340 -0.000 0.000 0.281 82 R C -1.011 175.212 176.300 -0.128 0.000 0.991 82 R CA -0.637 55.324 56.100 -0.231 0.000 0.896 82 R CB 2.069 32.109 30.300 -0.434 0.000 1.201 82 R HN 0.536 nan 8.270 nan 0.000 0.457 83 S N 1.319 117.041 115.700 0.037 0.000 2.565 83 S HA 0.704 5.174 4.470 -0.000 0.000 0.290 83 S C -0.427 174.342 174.600 0.283 0.000 1.150 83 S CA -0.634 57.642 58.200 0.126 0.000 1.058 83 S CB 1.825 65.070 63.200 0.074 0.000 1.032 83 S HN 0.491 nan 8.310 nan 0.000 0.510 84 R N 0.606 121.305 120.500 0.331 0.000 2.644 84 R HA 0.494 4.834 4.340 -0.000 0.000 0.257 84 R C -0.778 175.656 176.300 0.225 0.000 1.082 84 R CA 0.349 56.610 56.100 0.268 0.000 0.927 84 R CB 0.631 31.103 30.300 0.286 0.000 1.258 84 R HN 1.004 nan 8.270 nan 0.000 0.459 85 A N 2.125 125.023 122.820 0.131 0.000 2.783 85 A HA -0.110 4.210 4.320 -0.000 0.000 0.292 85 A C 1.232 178.894 177.584 0.129 0.000 1.495 85 A CA 2.099 54.196 52.037 0.100 0.000 0.787 85 A CB -2.226 16.816 19.000 0.070 0.000 1.017 85 A HN 2.225 nan 8.150 nan 0.000 0.516 86 G N -2.685 106.193 108.800 0.130 0.000 2.284 86 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.247 86 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.247 86 G C 0.226 175.225 174.900 0.164 0.000 1.012 86 G CA 0.597 45.769 45.100 0.121 0.000 0.618 86 G HN 2.161 nan 8.290 nan 0.000 0.521 87 F N 3.352 123.348 119.950 0.077 0.000 2.411 87 F HA 0.667 5.194 4.527 -0.000 0.000 0.350 87 F C 0.465 176.325 175.800 0.100 0.000 1.114 87 F CA -0.058 57.995 58.000 0.087 0.000 1.135 87 F CB 1.404 40.471 39.000 0.111 0.000 1.120 87 F HN 0.007 nan 8.300 nan 0.000 0.495 88 T N 7.516 121.738 114.554 -0.553 0.000 2.875 88 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 88 T C -1.037 173.213 174.700 -0.750 0.000 0.995 88 T CA -0.384 61.450 62.100 -0.443 0.000 1.060 88 T CB 1.262 69.950 68.868 -0.300 0.000 0.967 88 T HN 0.549 nan 8.240 nan 0.000 0.476 89 L N 3.798 124.808 121.223 -0.355 0.000 2.329 89 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 89 L C -0.776 175.949 176.870 -0.240 0.000 1.014 89 L CA -0.418 54.269 54.840 -0.256 0.000 0.814 89 L CB 1.317 43.240 42.059 -0.227 0.000 1.257 89 L HN 0.495 nan 8.230 nan 0.000 0.424 90 N N 6.638 125.243 118.700 -0.159 0.000 2.442 90 N HA 0.475 5.215 4.740 -0.000 0.000 0.274 90 N C -1.242 174.225 175.510 -0.072 0.000 1.002 90 N CA -0.257 52.725 53.050 -0.114 0.000 0.910 90 N CB 2.037 40.473 38.487 -0.085 0.000 1.244 90 N HN 0.498 nan 8.380 nan 0.000 0.492 91 I N 2.695 123.223 120.570 -0.071 0.000 2.404 91 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 91 I C 0.046 176.154 176.117 -0.015 0.000 0.992 91 I CA -0.770 60.508 61.300 -0.036 0.000 1.149 91 I CB 1.699 39.679 38.000 -0.033 0.000 1.315 91 I HN 0.226 nan 8.210 nan 0.000 0.446 92 I N 4.745 125.314 120.570 -0.003 0.000 2.321 92 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 92 I C -0.352 175.732 176.117 -0.055 0.000 0.998 92 I CA -0.251 61.045 61.300 -0.007 0.000 1.227 92 I CB 1.404 39.437 38.000 0.054 0.000 1.368 92 I HN 0.511 nan 8.210 nan 0.000 0.466 93 D N 4.701 125.042 120.400 -0.097 0.000 2.198 93 D HA 0.595 5.235 4.640 -0.000 0.000 0.247 93 D C -0.623 175.589 176.300 -0.147 0.000 1.010 93 D CA -0.053 53.889 54.000 -0.096 0.000 0.880 93 D CB 1.672 42.425 40.800 -0.079 0.000 1.209 93 D HN 0.611 nan 8.370 nan 0.000 0.451 94 T N -0.225 114.263 114.554 -0.111 0.000 2.883 94 T HA 0.692 5.042 4.350 -0.000 0.000 0.301 94 T C -2.837 171.814 174.700 -0.081 0.000 1.158 94 T CA -1.816 60.215 62.100 -0.115 0.000 1.007 94 T CB 1.539 70.360 68.868 -0.079 0.000 1.186 94 T HN 0.090 nan 8.240 nan 0.000 0.499 95 P HA 0.367 nan 4.420 nan 0.000 0.272 95 P C 0.563 177.841 177.300 -0.036 0.000 1.223 95 P CA -0.024 63.047 63.100 -0.049 0.000 0.784 95 P CB 0.077 31.753 31.700 -0.040 0.000 0.923 96 G N 1.081 109.861 108.800 -0.033 0.000 2.491 96 G HA2 0.141 4.101 3.960 -0.000 0.000 0.242 96 G HA3 0.141 4.101 3.960 -0.000 0.000 0.242 96 G C 0.776 175.668 174.900 -0.013 0.000 1.266 96 G CA -0.472 44.608 45.100 -0.032 0.000 0.844 96 G HN 0.487 nan 8.290 nan 0.000 0.571 97 L N 1.150 122.370 121.223 -0.006 0.000 2.341 97 L HA 0.186 4.526 4.340 -0.000 0.000 0.214 97 L C 0.783 177.669 176.870 0.027 0.000 1.115 97 L CA 0.312 55.164 54.840 0.019 0.000 0.820 97 L CB -0.158 41.925 42.059 0.040 0.000 0.944 97 L HN 0.330 nan 8.230 nan 0.000 0.452 98 I N 0.043 120.623 120.570 0.016 0.000 2.437 98 I HA 0.058 4.228 4.170 -0.000 0.000 0.298 98 I C 0.812 176.944 176.117 0.026 0.000 0.984 98 I CA 0.322 61.636 61.300 0.024 0.000 1.214 98 I CB 1.810 39.815 38.000 0.009 0.000 1.365 98 I HN 0.096 nan 8.210 nan 0.000 0.469 99 E N 2.973 123.203 120.200 0.048 0.000 2.603 99 E HA 0.312 4.662 4.350 -0.000 0.000 0.218 99 E C 0.374 177.018 176.600 0.074 0.000 0.878 99 E CA 0.142 56.578 56.400 0.059 0.000 1.348 99 E CB 0.967 30.692 29.700 0.042 0.000 1.318 99 E HN 0.839 nan 8.360 nan 0.000 0.673 100 G N -0.284 108.571 108.800 0.092 0.000 2.635 100 G HA2 0.317 4.277 3.960 -0.000 0.000 0.194 100 G HA3 0.317 4.277 3.960 -0.000 0.000 0.194 100 G C -0.309 174.608 174.900 0.029 0.000 1.198 100 G CA -0.352 44.802 45.100 0.089 0.000 0.972 100 G HN 0.130 nan 8.290 nan 0.000 0.520 101 G N 0.417 109.103 108.800 -0.189 0.000 3.003 101 G HA2 0.471 4.431 3.960 -0.000 0.000 0.266 101 G HA3 0.471 4.431 3.960 -0.000 0.000 0.266 101 G C -0.681 173.963 174.900 -0.425 0.000 0.755 101 G CA 0.320 45.289 45.100 -0.218 0.000 2.061 101 G HN 0.345 nan 8.290 nan 0.000 0.599 102 Y N -0.022 120.280 120.300 0.003 0.000 2.562 102 Y HA 0.464 5.014 4.550 0.000 0.000 0.343 102 Y C 0.840 176.743 175.900 0.006 0.000 1.025 102 Y CA -1.560 56.543 58.100 0.004 0.000 1.082 102 Y CB 1.183 39.645 38.460 0.002 0.000 1.264 102 Y HN 0.046 nan 8.280 nan 0.000 0.478 103 I N 1.726 122.399 120.570 0.171 0.000 3.045 103 I HA -0.133 4.037 4.170 -0.000 0.000 0.288 103 I C 0.327 176.502 176.117 0.095 0.000 1.238 103 I CA 0.282 61.644 61.300 0.103 0.000 1.396 103 I CB 0.400 38.446 38.000 0.078 0.000 1.355 103 I HN 0.658 nan 8.210 nan 0.000 0.601 104 N N 4.164 122.900 118.700 0.060 0.000 2.645 104 N HA 0.059 4.799 4.740 -0.000 0.000 0.233 104 N C 0.481 176.006 175.510 0.025 0.000 1.058 104 N CA -0.216 52.858 53.050 0.039 0.000 0.942 104 N CB 0.362 38.867 38.487 0.029 0.000 1.210 104 N HN 0.327 nan 8.380 nan 0.000 0.512 105 D N 2.506 122.916 120.400 0.017 0.000 2.097 105 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 105 D C 1.722 178.024 176.300 0.004 0.000 0.989 105 D CA 1.037 55.041 54.000 0.007 0.000 0.827 105 D CB 0.083 40.881 40.800 -0.002 0.000 0.966 105 D HN 0.551 nan 8.370 nan 0.000 0.456 106 M N 1.377 120.978 119.600 0.001 0.000 2.204 106 M HA -0.332 4.148 4.480 -0.000 0.000 0.255 106 M C 2.049 178.353 176.300 0.007 0.000 1.073 106 M CA 2.661 57.962 55.300 0.002 0.000 1.084 106 M CB -0.214 32.386 32.600 -0.000 0.000 1.289 106 M HN 0.035 nan 8.290 nan 0.000 0.419 107 A N -0.404 122.420 122.820 0.007 0.000 1.858 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 107 A C 2.071 179.663 177.584 0.015 0.000 1.190 107 A CA 1.846 53.887 52.037 0.006 0.000 0.617 107 A CB -1.300 17.702 19.000 0.004 0.000 0.827 107 A HN 0.635 nan 8.150 nan 0.000 0.443 108 L N 0.662 121.896 121.223 0.018 0.000 2.081 108 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 108 L C 1.833 178.716 176.870 0.022 0.000 1.080 108 L CA 2.235 57.089 54.840 0.023 0.000 0.754 108 L CB -0.916 41.148 42.059 0.008 0.000 0.893 108 L HN 0.391 nan 8.230 nan 0.000 0.433 109 N N -0.343 118.366 118.700 0.014 0.000 2.135 109 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 109 N C 1.952 177.487 175.510 0.040 0.000 1.027 109 N CA 1.726 54.786 53.050 0.017 0.000 0.849 109 N CB -0.226 38.265 38.487 0.007 0.000 1.002 109 N HN 0.390 nan 8.380 nan 0.000 0.425 110 I N 1.367 121.960 120.570 0.038 0.000 2.248 110 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 110 I C 2.017 178.187 176.117 0.089 0.000 1.107 110 I CA 0.987 62.318 61.300 0.053 0.000 1.373 110 I CB -0.186 37.830 38.000 0.025 0.000 1.055 110 I HN 0.068 nan 8.210 nan 0.000 0.418 111 I N 0.218 120.835 120.570 0.079 0.000 2.163 111 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 111 I C 2.500 178.742 176.117 0.209 0.000 1.081 111 I CA 1.386 62.761 61.300 0.124 0.000 1.353 111 I CB -0.362 37.709 38.000 0.119 0.000 1.054 111 I HN 0.057 nan 8.210 nan 0.000 0.407 112 K N 0.648 121.152 120.400 0.174 0.000 2.020 112 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 112 K C 2.348 179.030 176.600 0.136 0.000 1.050 112 K CA 2.108 58.502 56.287 0.179 0.000 0.929 112 K CB -0.426 32.104 32.500 0.050 0.000 0.714 112 K HN 0.272 nan 8.250 nan 0.000 0.443 113 S N 0.415 116.176 115.700 0.100 0.000 2.374 113 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 113 S C 1.899 176.558 174.600 0.098 0.000 1.037 113 S CA 1.445 59.690 58.200 0.075 0.000 1.024 113 S CB -0.477 62.764 63.200 0.067 0.000 0.861 113 S HN 0.375 nan 8.310 nan 0.000 0.456 114 F N 1.442 121.395 119.950 0.005 0.000 2.171 114 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 114 F C 1.689 177.477 175.800 -0.019 0.000 1.090 114 F CA 0.978 58.974 58.000 -0.007 0.000 1.293 114 F CB -0.197 38.801 39.000 -0.004 0.000 1.013 114 F HN 0.220 nan 8.300 nan 0.000 0.486 115 L N 0.791 122.099 121.223 0.143 0.000 2.622 115 L HA 0.009 4.349 4.340 -0.000 0.000 0.233 115 L C 0.392 177.190 176.870 -0.120 0.000 1.156 115 L CA 0.549 55.395 54.840 0.010 0.000 0.866 115 L CB -1.969 40.133 42.059 0.072 0.000 0.980 115 L HN 0.088 nan 8.230 nan 0.000 0.448 116 L N 0.933 122.080 121.223 -0.126 0.000 2.559 116 L HA -0.032 4.308 4.340 -0.000 0.000 0.274 116 L C 0.919 177.661 176.870 -0.213 0.000 1.205 116 L CA 0.951 55.693 54.840 -0.163 0.000 0.907 116 L CB -0.066 41.926 42.059 -0.111 0.000 1.153 116 L HN 0.360 nan 8.230 nan 0.000 0.490 117 D N 0.746 120.954 120.400 -0.321 0.000 2.911 117 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 117 D C 0.091 176.345 176.300 -0.077 0.000 1.041 117 D CA 1.020 54.897 54.000 -0.205 0.000 1.013 117 D CB -0.638 40.148 40.800 -0.024 0.000 1.093 117 D HN 0.557 nan 8.370 nan 0.000 0.431 118 K N 0.310 120.598 120.400 -0.186 0.000 2.106 118 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 118 K C 0.080 176.651 176.600 -0.049 0.000 0.987 118 K CA -0.223 56.016 56.287 -0.080 0.000 0.904 118 K CB 1.179 33.606 32.500 -0.122 0.000 1.071 118 K HN -0.179 nan 8.250 nan 0.000 0.453 119 T N 1.955 116.534 114.554 0.042 0.000 2.912 119 T HA 0.327 4.677 4.350 -0.000 0.000 0.326 119 T C 0.193 174.888 174.700 -0.008 0.000 1.080 119 T CA -0.580 61.573 62.100 0.088 0.000 1.000 119 T CB 0.020 68.980 68.868 0.153 0.000 1.008 119 T HN 0.350 nan 8.240 nan 0.000 0.473 120 I N 3.658 124.184 120.570 -0.073 0.000 2.576 120 I HA 0.029 4.199 4.170 -0.000 0.000 0.288 120 I C 0.849 176.927 176.117 -0.065 0.000 1.126 120 I CA 0.008 61.237 61.300 -0.119 0.000 1.362 120 I CB 0.488 38.338 38.000 -0.249 0.000 1.419 120 I HN 0.630 nan 8.210 nan 0.000 0.533 121 D N 5.261 125.640 120.400 -0.034 0.000 2.216 121 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 121 D C 0.372 176.667 176.300 -0.008 0.000 0.960 121 D CA 1.186 55.184 54.000 -0.004 0.000 0.861 121 D CB 0.615 41.431 40.800 0.026 0.000 0.985 121 D HN 0.222 nan 8.370 nan 0.000 0.493 122 V N 1.706 121.610 119.914 -0.016 0.000 2.638 122 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 122 V C -0.724 175.342 176.094 -0.046 0.000 1.052 122 V CA -0.995 61.297 62.300 -0.013 0.000 0.885 122 V CB 2.710 34.551 31.823 0.030 0.000 0.999 122 V HN -0.056 nan 8.190 nan 0.000 0.424 123 L N 5.491 126.671 121.223 -0.073 0.000 2.265 123 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 123 L C -0.749 176.120 176.870 -0.002 0.000 1.058 123 L CA -0.022 54.762 54.840 -0.092 0.000 0.809 123 L CB 1.090 43.023 42.059 -0.210 0.000 1.179 123 L HN 0.614 nan 8.230 nan 0.000 0.429 124 L N 6.401 127.639 121.223 0.025 0.000 2.277 124 L HA 0.336 4.676 4.340 -0.000 0.000 0.284 124 L C -1.286 175.648 176.870 0.107 0.000 1.028 124 L CA -0.151 54.736 54.840 0.079 0.000 0.835 124 L CB 0.660 42.756 42.059 0.062 0.000 1.215 124 L HN 0.606 nan 8.230 nan 0.000 0.425 125 Y N 4.910 125.236 120.300 0.044 0.000 2.477 125 Y HA 0.488 5.037 4.550 -0.000 0.000 0.349 125 Y C -0.450 175.490 175.900 0.066 0.000 0.977 125 Y CA -0.345 57.798 58.100 0.071 0.000 1.214 125 Y CB 0.684 39.232 38.460 0.146 0.000 1.124 125 Y HN 0.325 nan 8.280 nan 0.000 0.521 126 V N 6.705 126.507 119.914 -0.186 0.000 2.439 126 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 126 V C -0.173 175.813 176.094 -0.181 0.000 1.039 126 V CA -0.418 61.819 62.300 -0.105 0.000 0.913 126 V CB 1.396 33.173 31.823 -0.077 0.000 0.983 126 V HN 0.759 nan 8.190 nan 0.000 0.460 127 D N 2.506 122.874 120.400 -0.054 0.000 2.798 127 D HA 0.478 5.118 4.640 -0.000 0.000 0.308 127 D C -0.756 175.518 176.300 -0.043 0.000 1.187 127 D CA -0.826 53.141 54.000 -0.055 0.000 1.033 127 D CB 2.231 43.040 40.800 0.015 0.000 1.445 127 D HN 0.371 nan 8.370 nan 0.000 0.550 128 R N 0.995 121.443 120.500 -0.086 0.000 2.346 128 R HA 0.289 4.628 4.340 -0.000 0.000 0.311 128 R C 0.943 177.176 176.300 -0.113 0.000 0.983 128 R CA -0.581 55.436 56.100 -0.139 0.000 0.880 128 R CB 1.864 31.978 30.300 -0.310 0.000 1.100 128 R HN 0.253 nan 8.270 nan 0.000 0.453 129 L N 2.863 124.041 121.223 -0.076 0.000 2.046 129 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 129 L C 1.091 177.888 176.870 -0.122 0.000 1.077 129 L CA 1.929 56.768 54.840 -0.002 0.000 0.747 129 L CB -0.169 41.928 42.059 0.062 0.000 0.896 129 L HN 0.682 nan 8.230 nan 0.000 0.432 130 D N -0.138 119.953 120.400 -0.516 0.000 2.856 130 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 130 D C 0.232 176.167 176.300 -0.608 0.000 1.226 130 D CA 0.450 53.877 54.000 -0.955 0.000 0.855 130 D CB -0.404 39.685 40.800 -1.185 0.000 1.065 130 D HN 0.346 nan 8.370 nan 0.000 0.462 131 A N -0.007 122.621 122.820 -0.320 0.000 2.384 131 A HA 0.538 4.857 4.320 -0.000 0.000 0.312 131 A C -0.850 176.661 177.584 -0.122 0.000 1.113 131 A CA -0.813 50.968 52.037 -0.427 0.000 0.779 131 A CB 1.036 19.869 19.000 -0.279 0.000 1.307 131 A HN 0.122 nan 8.150 nan 0.000 0.436 132 Y N 0.200 120.532 120.300 0.054 0.000 2.531 132 Y HA 0.356 4.906 4.550 -0.000 0.000 0.249 132 Y C 0.732 176.627 175.900 -0.008 0.000 1.168 132 Y CA -0.435 57.700 58.100 0.058 0.000 1.226 132 Y CB 0.236 38.747 38.460 0.084 0.000 1.177 132 Y HN 0.459 nan 8.280 nan 0.000 0.527 133 R N -0.567 119.977 120.500 0.072 0.000 2.817 133 R HA 0.785 5.125 4.340 -0.000 0.000 0.268 133 R C -1.596 174.695 176.300 -0.015 0.000 1.027 133 R CA -1.080 55.036 56.100 0.027 0.000 0.928 133 R CB 2.223 32.539 30.300 0.028 0.000 1.228 133 R HN -0.183 nan 8.270 nan 0.000 0.469 134 V N 1.460 121.361 119.914 -0.022 0.000 2.851 134 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 134 V C -1.125 174.953 176.094 -0.027 0.000 1.129 134 V CA -0.658 61.625 62.300 -0.029 0.000 0.932 134 V CB 2.447 34.244 31.823 -0.044 0.000 1.024 134 V HN 1.017 nan 8.190 nan 0.000 0.426 135 D N 2.078 122.464 120.400 -0.024 0.000 2.946 135 D HA 0.213 4.853 4.640 -0.000 0.000 0.337 135 D C 0.597 176.881 176.300 -0.027 0.000 1.332 135 D CA -0.538 53.446 54.000 -0.028 0.000 0.935 135 D CB 0.515 41.298 40.800 -0.028 0.000 1.440 135 D HN 0.211 nan 8.370 nan 0.000 0.540 136 N N -0.837 117.842 118.700 -0.034 0.000 2.137 136 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 136 N C 1.629 177.123 175.510 -0.026 0.000 1.017 136 N CA 1.629 54.658 53.050 -0.035 0.000 0.859 136 N CB -0.226 38.233 38.487 -0.047 0.000 1.002 136 N HN 0.466 nan 8.380 nan 0.000 0.428 137 L N 0.146 121.350 121.223 -0.031 0.000 2.042 137 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 137 L C 1.626 178.508 176.870 0.020 0.000 1.076 137 L CA 1.333 56.162 54.840 -0.019 0.000 0.749 137 L CB -0.615 41.425 42.059 -0.031 0.000 0.893 137 L HN 0.311 nan 8.230 nan 0.000 0.432 138 D N 0.110 120.527 120.400 0.029 0.000 2.117 138 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 138 D C 2.077 178.423 176.300 0.076 0.000 0.982 138 D CA 1.176 55.225 54.000 0.082 0.000 0.828 138 D CB 0.021 40.862 40.800 0.067 0.000 0.967 138 D HN 0.248 nan 8.370 nan 0.000 0.464 139 K N 0.969 121.379 120.400 0.017 0.000 2.032 139 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 139 K C 2.336 178.949 176.600 0.022 0.000 1.048 139 K CA 0.826 57.108 56.287 -0.009 0.000 0.927 139 K CB -0.168 32.314 32.500 -0.030 0.000 0.712 139 K HN 0.060 nan 8.250 nan 0.000 0.441 140 L N 0.328 121.570 121.223 0.032 0.000 2.191 140 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 140 L C 2.228 179.156 176.870 0.097 0.000 1.103 140 L CA 0.702 55.573 54.840 0.051 0.000 0.769 140 L CB -0.408 41.673 42.059 0.036 0.000 0.908 140 L HN 0.081 nan 8.230 nan 0.000 0.438 141 V N 0.113 120.108 119.914 0.136 0.000 2.453 141 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 141 V C 2.767 179.051 176.094 0.317 0.000 1.048 141 V CA 1.591 64.018 62.300 0.213 0.000 1.049 141 V CB -0.625 31.343 31.823 0.242 0.000 0.672 141 V HN 0.450 nan 8.190 nan 0.000 0.457 142 A N -0.475 122.513 122.820 0.281 0.000 1.933 142 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 142 A C 2.351 180.089 177.584 0.257 0.000 1.175 142 A CA 1.982 54.183 52.037 0.273 0.000 0.628 142 A CB -0.410 18.519 19.000 -0.118 0.000 0.814 142 A HN 0.458 nan 8.150 nan 0.000 0.444 143 K N -0.578 119.902 120.400 0.134 0.000 2.155 143 K HA 0.037 4.357 4.320 -0.000 0.000 0.203 143 K C 2.096 178.765 176.600 0.116 0.000 1.052 143 K CA 0.934 57.278 56.287 0.094 0.000 0.948 143 K CB -0.182 32.344 32.500 0.043 0.000 0.728 143 K HN 0.402 nan 8.250 nan 0.000 0.448 144 A N 1.073 123.969 122.820 0.127 0.000 1.898 144 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 144 A C 1.992 179.629 177.584 0.087 0.000 1.183 144 A CA 0.730 52.814 52.037 0.078 0.000 0.622 144 A CB -0.337 18.705 19.000 0.071 0.000 0.824 144 A HN 0.221 nan 8.150 nan 0.000 0.444 145 I N -0.605 120.103 120.570 0.229 0.000 2.163 145 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 145 I C 2.827 179.093 176.117 0.249 0.000 1.085 145 I CA 1.903 63.363 61.300 0.267 0.000 1.347 145 I CB -0.416 37.779 38.000 0.325 0.000 1.044 145 I HN 0.439 nan 8.210 nan 0.000 0.408 146 T N -0.114 114.689 114.554 0.415 0.000 2.674 146 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 146 T C 1.659 176.441 174.700 0.137 0.000 1.039 146 T CA 1.999 64.329 62.100 0.382 0.000 1.150 146 T CB -0.309 68.823 68.868 0.441 0.000 0.864 146 T HN 0.231 nan 8.240 nan 0.000 0.427 147 D N 0.633 121.073 120.400 0.067 0.000 2.203 147 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 147 D C 2.399 178.625 176.300 -0.123 0.000 0.997 147 D CA 1.271 55.262 54.000 -0.015 0.000 0.863 147 D CB -0.383 40.404 40.800 -0.022 0.000 0.928 147 D HN 0.401 nan 8.370 nan 0.000 0.458 148 S N -1.033 114.506 115.700 -0.269 0.000 2.388 148 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 148 S C 1.027 175.201 174.600 -0.710 0.000 1.034 148 S CA 0.369 58.189 58.200 -0.634 0.000 0.963 148 S CB 0.153 62.742 63.200 -1.018 0.000 0.827 148 S HN 0.181 nan 8.310 nan 0.000 0.481 149 F N 1.003 120.959 119.950 0.010 0.000 2.729 149 F HA 0.472 4.999 4.527 -0.000 0.000 0.315 149 F C 1.067 176.867 175.800 0.000 0.000 1.102 149 F CA -0.209 57.779 58.000 -0.019 0.000 1.204 149 F CB 0.094 39.054 39.000 -0.068 0.000 1.052 149 F HN 0.205 nan 8.300 nan 0.000 0.551 150 G N 1.023 109.907 108.800 0.139 0.000 2.716 150 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 150 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 150 G C 0.557 175.575 174.900 0.197 0.000 1.337 150 G CA -0.303 44.880 45.100 0.138 0.000 0.829 150 G HN 0.272 nan 8.290 nan 0.000 0.599 151 K N 0.360 120.889 120.400 0.216 0.000 2.360 151 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 151 K C 2.581 179.360 176.600 0.299 0.000 1.046 151 K CA 1.982 58.461 56.287 0.321 0.000 0.940 151 K CB -0.602 32.012 32.500 0.189 0.000 0.748 151 K HN 0.824 nan 8.250 nan 0.000 0.465 152 G N 1.334 110.238 108.800 0.172 0.000 2.432 152 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 152 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 152 G C 1.383 176.326 174.900 0.071 0.000 1.135 152 G CA 0.541 45.712 45.100 0.117 0.000 0.767 152 G HN 0.353 nan 8.290 nan 0.000 0.550 153 I N -0.607 119.954 120.570 -0.016 0.000 2.264 153 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 153 I C 2.319 178.286 176.117 -0.250 0.000 1.111 153 I CA 1.170 62.346 61.300 -0.207 0.000 1.382 153 I CB -0.040 37.736 38.000 -0.374 0.000 1.060 153 I HN 0.377 nan 8.210 nan 0.000 0.418 154 W N 0.825 122.153 121.300 0.047 0.000 2.468 154 W HA -0.143 4.517 4.660 -0.000 0.000 0.262 154 W C 2.062 178.594 176.519 0.022 0.000 1.241 154 W CA 0.317 57.677 57.345 0.024 0.000 1.232 154 W CB -0.717 28.746 29.460 0.005 0.000 1.124 154 W HN 0.163 nan 8.180 nan 0.000 0.597 155 N N 0.344 119.143 118.700 0.165 0.000 2.515 155 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 155 N C 1.065 176.615 175.510 0.067 0.000 1.109 155 N CA 0.922 54.037 53.050 0.109 0.000 0.903 155 N CB -0.061 38.477 38.487 0.085 0.000 0.969 155 N HN 0.123 nan 8.380 nan 0.000 0.450 156 K N 0.192 120.609 120.400 0.029 0.000 2.537 156 K HA 0.311 4.631 4.320 -0.000 0.000 0.206 156 K C -0.297 176.300 176.600 -0.006 0.000 1.041 156 K CA -0.243 56.047 56.287 0.005 0.000 1.090 156 K CB 1.050 33.537 32.500 -0.022 0.000 0.833 156 K HN -0.022 nan 8.250 nan 0.000 0.493 157 A N 1.170 124.006 122.820 0.026 0.000 2.312 157 A HA 0.721 5.041 4.320 -0.000 0.000 0.326 157 A C -0.302 177.346 177.584 0.106 0.000 1.172 157 A CA -0.518 51.543 52.037 0.040 0.000 0.821 157 A CB 0.571 19.615 19.000 0.073 0.000 1.166 157 A HN 0.211 nan 8.150 nan 0.000 0.493 158 I N 2.416 123.057 120.570 0.119 0.000 2.436 158 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 158 I C -0.626 175.608 176.117 0.196 0.000 1.010 158 I CA -0.887 60.501 61.300 0.147 0.000 1.098 158 I CB 2.039 40.121 38.000 0.136 0.000 1.266 158 I HN 0.295 nan 8.210 nan 0.000 0.434 159 V N 5.472 125.507 119.914 0.202 0.000 2.461 159 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 159 V C 0.378 176.597 176.094 0.208 0.000 1.047 159 V CA -0.252 62.196 62.300 0.247 0.000 0.955 159 V CB 1.286 33.225 31.823 0.193 0.000 0.988 159 V HN 0.831 nan 8.190 nan 0.000 0.471 160 A N 6.578 129.516 122.820 0.196 0.000 2.335 160 A HA 0.803 5.123 4.320 -0.000 0.000 0.304 160 A C -0.929 176.714 177.584 0.097 0.000 1.118 160 A CA -0.526 51.595 52.037 0.139 0.000 0.757 160 A CB 0.857 19.924 19.000 0.111 0.000 1.188 160 A HN 0.779 nan 8.150 nan 0.000 0.460 161 L N 3.665 124.944 121.223 0.093 0.000 2.276 161 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 161 L C 1.056 177.929 176.870 0.005 0.000 1.024 161 L CA -0.561 54.322 54.840 0.071 0.000 0.826 161 L CB 1.537 43.684 42.059 0.147 0.000 1.211 161 L HN 0.961 nan 8.230 nan 0.000 0.422 162 T N -1.584 112.967 114.554 -0.006 0.000 2.753 162 T HA 0.160 4.510 4.350 -0.000 0.000 0.309 162 T C 0.551 175.298 174.700 0.078 0.000 1.043 162 T CA -0.212 61.878 62.100 -0.016 0.000 0.964 162 T CB 0.232 69.136 68.868 0.060 0.000 1.206 162 T HN 0.715 nan 8.240 nan 0.000 0.528 163 H N -1.551 117.428 119.070 -0.151 0.000 2.713 163 H HA -0.118 4.438 4.556 -0.000 0.000 0.311 163 H C 1.209 176.498 175.328 -0.065 0.000 1.175 163 H CA 0.536 56.516 56.048 -0.113 0.000 1.143 163 H CB -1.779 27.896 29.762 -0.144 0.000 1.434 163 H HN 0.846 nan 8.280 nan 0.000 0.418 164 A N 0.228 123.052 122.820 0.007 0.000 2.167 164 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 164 A C 1.666 179.371 177.584 0.201 0.000 1.151 164 A CA 0.917 53.011 52.037 0.095 0.000 0.735 164 A CB 0.084 19.055 19.000 -0.048 0.000 0.802 164 A HN 0.404 nan 8.150 nan 0.000 0.467 165 Q N -0.165 119.704 119.800 0.115 0.000 3.026 165 Q HA 0.423 4.763 4.340 -0.000 0.000 0.258 165 Q C -0.899 175.238 176.000 0.229 0.000 1.388 165 Q CA 0.011 55.879 55.803 0.109 0.000 1.000 165 Q CB -0.989 27.774 28.738 0.042 0.000 1.634 165 Q HN 0.443 nan 8.270 nan 0.000 0.571 166 F N 1.043 121.053 119.950 0.100 0.000 2.581 166 F HA 0.551 5.078 4.527 0.000 0.000 0.311 166 F C -1.148 174.721 175.800 0.116 0.000 1.113 166 F CA -0.838 57.209 58.000 0.079 0.000 0.935 166 F CB 1.496 40.526 39.000 0.050 0.000 1.232 166 F HN 0.168 nan 8.300 nan 0.000 0.445 167 S N 6.027 121.359 115.700 -0.613 0.000 2.420 167 S HA 0.630 5.100 4.470 -0.000 0.000 0.313 167 S C -2.878 171.076 174.600 -1.078 0.000 1.079 167 S CA -1.370 56.470 58.200 -0.600 0.000 1.104 167 S CB 0.710 63.742 63.200 -0.281 0.000 0.969 167 S HN 0.481 nan 8.310 nan 0.000 0.471 168 P HA 0.111 nan 4.420 nan 0.000 0.265 168 P C -1.783 175.301 177.300 -0.360 0.000 1.187 168 P CA -0.885 61.749 63.100 -0.777 0.000 0.766 168 P CB -0.001 31.535 31.700 -0.274 0.000 0.820 169 P HA -0.158 nan 4.420 nan 0.000 0.214 169 P C 0.590 177.855 177.300 -0.059 0.000 1.163 169 P CA 1.597 64.650 63.100 -0.078 0.000 0.883 169 P CB 0.080 31.752 31.700 -0.047 0.000 0.788 170 D N -1.259 119.127 120.400 -0.024 0.000 2.491 170 D HA 0.186 4.826 4.640 -0.000 0.000 0.228 170 D C 0.421 176.717 176.300 -0.007 0.000 1.183 170 D CA 0.030 54.019 54.000 -0.018 0.000 0.827 170 D CB -0.630 40.161 40.800 -0.015 0.000 0.989 170 D HN -0.016 nan 8.370 nan 0.000 0.494 171 G N 0.997 109.791 108.800 -0.009 0.000 2.741 171 G HA2 0.417 4.377 3.960 -0.000 0.000 0.336 171 G HA3 0.417 4.377 3.960 -0.000 0.000 0.336 171 G C 0.007 174.907 174.900 0.001 0.000 1.022 171 G CA -0.362 44.726 45.100 -0.020 0.000 1.193 171 G HN 0.136 nan 8.290 nan 0.000 0.455 172 L N 2.739 123.975 121.223 0.023 0.000 2.395 172 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 172 L C -1.782 175.133 176.870 0.075 0.000 1.133 172 L CA -1.847 53.034 54.840 0.068 0.000 0.812 172 L CB 1.598 43.741 42.059 0.140 0.000 1.125 172 L HN 0.257 nan 8.230 nan 0.000 0.452 173 P HA -0.107 nan 4.420 nan 0.000 0.261 173 P C -0.005 177.409 177.300 0.190 0.000 1.183 173 P CA 0.245 63.416 63.100 0.119 0.000 0.761 173 P CB 0.221 31.981 31.700 0.101 0.000 0.785 174 Y N 3.559 123.904 120.300 0.077 0.000 2.193 174 Y HA -0.327 4.223 4.550 -0.000 0.000 0.285 174 Y C 1.639 177.676 175.900 0.227 0.000 1.166 174 Y CA 1.970 60.148 58.100 0.129 0.000 1.181 174 Y CB -0.243 38.245 38.460 0.048 0.000 0.976 174 Y HN 0.323 nan 8.280 nan 0.000 0.520 175 D N -0.192 120.402 120.400 0.324 0.000 2.178 175 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 175 D C 2.052 178.482 176.300 0.218 0.000 0.974 175 D CA 1.627 55.789 54.000 0.270 0.000 0.841 175 D CB -0.240 40.685 40.800 0.209 0.000 0.953 175 D HN 0.678 nan 8.370 nan 0.000 0.478 176 E N -0.751 119.552 120.200 0.171 0.000 2.112 176 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 176 E C 1.912 178.582 176.600 0.116 0.000 0.979 176 E CA 0.277 56.748 56.400 0.119 0.000 0.814 176 E CB -0.199 29.559 29.700 0.096 0.000 0.762 176 E HN 0.209 nan 8.360 nan 0.000 0.460 177 F N 0.505 120.476 119.950 0.036 0.000 2.113 177 F HA -0.128 4.399 4.527 -0.000 0.000 0.297 177 F C 1.873 177.683 175.800 0.017 0.000 1.103 177 F CA 1.488 59.514 58.000 0.042 0.000 1.248 177 F CB -0.476 38.585 39.000 0.102 0.000 0.999 177 F HN 0.145 nan 8.300 nan 0.000 0.475 178 F N 0.509 120.509 119.950 0.085 0.000 2.161 178 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 178 F C 2.710 178.457 175.800 -0.088 0.000 1.089 178 F CA 1.733 59.705 58.000 -0.047 0.000 1.282 178 F CB -1.033 37.876 39.000 -0.152 0.000 1.010 178 F HN 0.144 nan 8.300 nan 0.000 0.485 179 S N -0.204 115.410 115.700 -0.143 0.000 2.345 179 S HA -0.240 4.230 4.470 -0.000 0.000 0.220 179 S C 2.256 176.683 174.600 -0.288 0.000 1.031 179 S CA 1.604 59.673 58.200 -0.219 0.000 0.996 179 S CB -0.535 62.649 63.200 -0.027 0.000 0.882 179 S HN 0.508 nan 8.310 nan 0.000 0.445 180 K N 0.252 120.503 120.400 -0.249 0.000 2.217 180 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 180 K C 2.498 178.909 176.600 -0.314 0.000 1.051 180 K CA 0.760 56.902 56.287 -0.242 0.000 0.952 180 K CB -0.091 32.288 32.500 -0.202 0.000 0.736 180 K HN 0.386 nan 8.250 nan 0.000 0.453 181 R N -0.015 120.217 120.500 -0.446 0.000 2.073 181 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 181 R C 1.992 178.092 176.300 -0.332 0.000 1.120 181 R CA 1.738 57.590 56.100 -0.415 0.000 0.967 181 R CB -0.138 29.852 30.300 -0.515 0.000 0.862 181 R HN 0.004 nan 8.270 nan 0.000 0.436 182 S N 0.883 116.312 115.700 -0.452 0.000 2.368 182 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 182 S C 1.685 176.138 174.600 -0.245 0.000 1.044 182 S CA 1.611 59.577 58.200 -0.391 0.000 1.062 182 S CB -0.329 62.538 63.200 -0.555 0.000 0.931 182 S HN 0.367 nan 8.310 nan 0.000 0.440 183 E N 1.110 121.172 120.200 -0.230 0.000 2.072 183 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 183 E C 2.385 178.898 176.600 -0.145 0.000 0.982 183 E CA 1.031 57.334 56.400 -0.162 0.000 0.803 183 E CB -0.641 28.977 29.700 -0.135 0.000 0.755 183 E HN 0.425 nan 8.360 nan 0.000 0.453 184 A N 0.881 123.607 122.820 -0.156 0.000 1.917 184 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 184 A C 2.224 179.738 177.584 -0.116 0.000 1.182 184 A CA 1.522 53.481 52.037 -0.129 0.000 0.633 184 A CB -0.546 18.373 19.000 -0.136 0.000 0.819 184 A HN 0.273 nan 8.150 nan 0.000 0.448 185 L N -0.707 120.441 121.223 -0.124 0.000 2.162 185 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 185 L C 2.243 179.040 176.870 -0.121 0.000 1.086 185 L CA 1.234 56.017 54.840 -0.095 0.000 0.778 185 L CB -0.413 41.611 42.059 -0.058 0.000 0.928 185 L HN 0.385 nan 8.230 nan 0.000 0.446 186 L N -1.126 120.017 121.223 -0.132 0.000 2.083 186 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 186 L C 2.625 179.398 176.870 -0.162 0.000 1.083 186 L CA 0.742 55.493 54.840 -0.147 0.000 0.752 186 L CB -0.589 41.400 42.059 -0.118 0.000 0.899 186 L HN 0.309 nan 8.230 nan 0.000 0.433 187 Q N -0.454 119.265 119.800 -0.135 0.000 2.061 187 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 187 Q C 2.317 178.233 176.000 -0.141 0.000 0.984 187 Q CA 1.546 57.273 55.803 -0.126 0.000 0.846 187 Q CB -0.693 27.983 28.738 -0.102 0.000 0.902 187 Q HN 0.342 nan 8.270 nan 0.000 0.421 188 V N 0.473 120.307 119.914 -0.134 0.000 2.591 188 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 188 V C 2.271 178.264 176.094 -0.169 0.000 1.053 188 V CA 1.305 63.532 62.300 -0.122 0.000 1.068 188 V CB -0.061 31.713 31.823 -0.083 0.000 0.689 188 V HN 0.332 nan 8.190 nan 0.000 0.462 189 V N -0.403 119.367 119.914 -0.239 0.000 2.379 189 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 189 V C 2.479 178.276 176.094 -0.495 0.000 1.044 189 V CA 1.924 63.985 62.300 -0.398 0.000 1.036 189 V CB -0.849 30.623 31.823 -0.586 0.000 0.664 189 V HN 0.506 nan 8.190 nan 0.000 0.453 190 R N 0.520 120.782 120.500 -0.396 0.000 2.091 190 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 190 R C 2.756 178.886 176.300 -0.283 0.000 1.136 190 R CA 1.719 57.599 56.100 -0.367 0.000 0.959 190 R CB -0.807 29.346 30.300 -0.244 0.000 0.856 190 R HN 0.644 nan 8.270 nan 0.000 0.437 191 S N -0.003 115.571 115.700 -0.211 0.000 2.351 191 S HA -0.124 4.346 4.470 -0.000 0.000 0.220 191 S C 2.041 176.551 174.600 -0.150 0.000 1.035 191 S CA 1.623 59.731 58.200 -0.152 0.000 1.031 191 S CB -0.478 62.652 63.200 -0.117 0.000 0.928 191 S HN 0.562 nan 8.310 nan 0.000 0.433 192 G N -0.152 108.552 108.800 -0.160 0.000 2.586 192 G HA2 0.154 4.114 3.960 -0.000 0.000 0.215 192 G HA3 0.154 4.114 3.960 -0.000 0.000 0.215 192 G C 1.275 176.091 174.900 -0.140 0.000 1.128 192 G CA 0.871 45.900 45.100 -0.118 0.000 0.774 192 G HN 0.653 nan 8.290 nan 0.000 0.543 193 A N -0.360 122.304 122.820 -0.260 0.000 1.956 193 A HA 0.455 4.775 4.320 -0.000 0.000 0.212 193 A C 1.461 178.881 177.584 -0.274 0.000 1.188 193 A CA 1.118 52.888 52.037 -0.446 0.000 0.675 193 A CB 0.191 18.650 19.000 -0.902 0.000 0.845 193 A HN 0.478 nan 8.150 nan 0.000 0.455 194 S N -0.130 115.476 115.700 -0.156 0.000 2.733 194 S HA 0.701 5.171 4.470 -0.000 0.000 0.307 194 S C -0.666 173.860 174.600 -0.123 0.000 1.127 194 S CA -0.654 57.456 58.200 -0.149 0.000 1.097 194 S CB -0.009 63.145 63.200 -0.077 0.000 1.003 194 S HN 0.257 nan 8.310 nan 0.000 0.477 195 L N 3.015 124.143 121.223 -0.158 0.000 2.192 195 L HA 0.717 5.057 4.340 -0.000 0.000 0.250 195 L C -0.202 176.611 176.870 -0.095 0.000 1.114 195 L CA -1.110 53.658 54.840 -0.121 0.000 1.065 195 L CB 1.159 43.117 42.059 -0.169 0.000 1.609 195 L HN 0.657 nan 8.230 nan 0.000 0.495 196 K N -0.890 119.466 120.400 -0.074 0.000 2.895 196 K HA 0.305 4.625 4.320 -0.000 0.000 0.200 196 K C -0.203 176.363 176.600 -0.057 0.000 1.133 196 K CA -0.570 55.676 56.287 -0.067 0.000 1.060 196 K CB 0.365 32.836 32.500 -0.047 0.000 0.735 196 K HN 0.049 nan 8.250 nan 0.000 0.451 204 I N 3.888 124.490 120.570 0.054 0.000 2.792 204 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 204 I C -1.988 174.180 176.117 0.084 0.000 1.166 204 I CA -0.758 60.591 61.300 0.082 0.000 1.375 204 I CB -0.140 37.911 38.000 0.086 0.000 1.421 204 I HN 0.011 nan 8.210 nan 0.000 0.544 205 P HA 0.064 nan 4.420 nan 0.000 0.271 205 P C -0.538 176.853 177.300 0.151 0.000 1.216 205 P CA -0.124 63.053 63.100 0.128 0.000 0.776 205 P CB 1.035 32.813 31.700 0.131 0.000 0.881 206 V N 4.932 124.953 119.914 0.179 0.000 2.409 206 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 206 V C -0.437 175.835 176.094 0.297 0.000 1.020 206 V CA -0.737 61.685 62.300 0.203 0.000 0.848 206 V CB 1.423 33.319 31.823 0.122 0.000 0.990 206 V HN 0.396 nan 8.190 nan 0.000 0.430 207 V N 4.905 124.982 119.914 0.271 0.000 2.994 207 V HA 0.709 4.829 4.120 -0.000 0.000 0.318 207 V C -0.373 175.837 176.094 0.193 0.000 1.085 207 V CA -0.995 61.462 62.300 0.261 0.000 0.998 207 V CB 1.797 33.797 31.823 0.296 0.000 1.063 207 V HN 0.838 nan 8.190 nan 0.000 0.447 208 L N 2.690 123.965 121.223 0.087 0.000 2.331 208 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 208 L C -0.746 175.988 176.870 -0.227 0.000 1.022 208 L CA -0.629 54.196 54.840 -0.025 0.000 0.812 208 L CB 1.885 43.888 42.059 -0.093 0.000 1.257 208 L HN 0.510 nan 8.230 nan 0.000 0.435 209 I N 1.644 121.945 120.570 -0.449 0.000 2.619 209 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 209 I C -0.792 174.748 176.117 -0.962 0.000 1.100 209 I CA -0.535 60.107 61.300 -1.096 0.000 1.043 209 I CB 2.165 39.748 38.000 -0.695 0.000 1.239 209 I HN 0.511 nan 8.210 nan 0.000 0.420 210 E N 4.407 123.793 120.200 -1.358 0.000 2.186 210 E HA 0.373 4.723 4.350 -0.000 0.000 0.255 210 E C 0.066 176.539 176.600 -0.212 0.000 0.881 210 E CA -0.145 55.952 56.400 -0.506 0.000 0.752 210 E CB 1.300 30.883 29.700 -0.194 0.000 1.176 210 E HN 0.563 nan 8.360 nan 0.000 0.421 211 N N 0.894 119.487 118.700 -0.178 0.000 2.395 211 N HA -0.056 4.684 4.740 -0.000 0.000 0.175 211 N C 0.692 176.214 175.510 0.021 0.000 1.029 211 N CA 0.039 53.085 53.050 -0.006 0.000 0.897 211 N CB 0.309 38.764 38.487 -0.054 0.000 0.991 211 N HN 0.194 nan 8.380 nan 0.000 0.441 212 S N -0.472 115.197 115.700 -0.052 0.000 2.558 212 S HA 0.351 4.821 4.470 -0.000 0.000 0.288 212 S C 1.021 175.654 174.600 0.055 0.000 1.318 212 S CA 0.711 58.901 58.200 -0.017 0.000 1.056 212 S CB 0.133 63.301 63.200 -0.053 0.000 0.853 212 S HN 0.557 nan 8.310 nan 0.000 0.505 213 G N 4.452 113.289 108.800 0.060 0.000 2.938 213 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.234 213 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.234 213 G C -0.381 174.539 174.900 0.033 0.000 1.707 213 G CA -0.158 44.962 45.100 0.033 0.000 1.299 213 G HN 1.060 nan 8.290 nan 0.000 0.515 214 R N 0.903 121.416 120.500 0.023 0.000 2.593 214 R HA 0.553 4.893 4.340 -0.000 0.000 0.282 214 R C -0.545 175.773 176.300 0.030 0.000 1.300 214 R CA 0.095 56.209 56.100 0.024 0.000 1.221 214 R CB 0.208 30.518 30.300 0.016 0.000 1.157 214 R HN 0.689 nan 8.270 nan 0.000 0.555 215 C N 4.788 124.116 119.300 0.046 0.000 2.298 215 C HA 0.343 4.803 4.460 -0.000 0.000 0.323 215 C C -0.194 174.822 174.990 0.042 0.000 1.284 215 C CA -0.949 58.106 59.018 0.062 0.000 1.577 215 C CB -0.179 27.633 27.740 0.120 0.000 2.249 215 C HN 0.941 nan 8.230 nan 0.000 0.497 216 N N 4.568 123.284 118.700 0.026 0.000 2.483 216 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 216 N C -0.305 175.213 175.510 0.013 0.000 1.197 216 N CA -0.135 52.921 53.050 0.010 0.000 0.927 216 N CB 0.711 39.194 38.487 -0.007 0.000 1.065 216 N HN 0.537 nan 8.380 nan 0.000 0.461 217 K N 0.965 121.367 120.400 0.004 0.000 2.868 217 K HA 0.344 4.664 4.320 -0.000 0.000 0.304 217 K C 0.266 176.859 176.600 -0.012 0.000 1.007 217 K CA -0.432 55.852 56.287 -0.004 0.000 1.123 217 K CB 0.237 32.733 32.500 -0.007 0.000 1.408 217 K HN 0.899 nan 8.250 nan 0.000 0.522 218 N N -1.748 116.941 118.700 -0.018 0.000 3.201 218 N HA 0.221 4.961 4.740 -0.000 0.000 0.344 218 N C -0.194 175.306 175.510 -0.018 0.000 1.465 218 N CA -0.548 52.490 53.050 -0.019 0.000 0.731 218 N CB 0.125 38.599 38.487 -0.022 0.000 1.677 218 N HN 0.254 nan 8.380 nan 0.000 0.631 219 D N -0.793 119.597 120.400 -0.017 0.000 2.265 219 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 219 D C 0.060 176.350 176.300 -0.016 0.000 0.977 219 D CA 1.283 55.274 54.000 -0.015 0.000 0.871 219 D CB -0.159 40.632 40.800 -0.014 0.000 0.925 219 D HN 0.531 nan 8.370 nan 0.000 0.485 220 S N 0.898 116.586 115.700 -0.020 0.000 2.526 220 S HA 0.030 4.500 4.470 -0.000 0.000 0.247 220 S C 0.458 175.043 174.600 -0.025 0.000 1.076 220 S CA -0.353 57.834 58.200 -0.022 0.000 1.105 220 S CB 0.589 63.774 63.200 -0.026 0.000 0.793 220 S HN 0.076 nan 8.310 nan 0.000 0.458 221 D N 1.898 122.285 120.400 -0.021 0.000 3.044 221 D HA -0.239 4.401 4.640 -0.000 0.000 0.223 221 D C -0.184 176.097 176.300 -0.031 0.000 1.191 221 D CA 1.139 55.128 54.000 -0.019 0.000 0.881 221 D CB -1.062 39.731 40.800 -0.013 0.000 1.115 221 D HN 0.663 nan 8.370 nan 0.000 0.408 222 E N 0.195 120.369 120.200 -0.044 0.000 2.354 222 E HA 0.145 4.495 4.350 -0.000 0.000 0.269 222 E C 0.191 176.754 176.600 -0.062 0.000 1.036 222 E CA -0.303 56.053 56.400 -0.074 0.000 0.876 222 E CB 0.672 30.324 29.700 -0.079 0.000 1.009 222 E HN 0.164 nan 8.360 nan 0.000 0.416 223 K N 2.428 122.770 120.400 -0.096 0.000 2.292 223 K HA 0.121 4.441 4.320 -0.000 0.000 0.290 223 K C -0.408 176.207 176.600 0.026 0.000 1.083 223 K CA -0.314 55.956 56.287 -0.028 0.000 0.918 223 K CB 0.283 32.754 32.500 -0.049 0.000 1.089 223 K HN 0.247 nan 8.250 nan 0.000 0.473 224 V N 1.391 121.332 119.914 0.044 0.000 2.612 224 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 224 V C -0.089 176.038 176.094 0.054 0.000 1.046 224 V CA -1.312 61.016 62.300 0.046 0.000 0.946 224 V CB 1.101 32.919 31.823 -0.008 0.000 1.003 224 V HN 0.321 nan 8.190 nan 0.000 0.459 225 L N 3.343 124.581 121.223 0.025 0.000 2.416 225 L HA 0.490 4.829 4.340 -0.000 0.000 0.262 225 L C -1.127 175.612 176.870 -0.218 0.000 1.093 225 L CA -2.324 52.470 54.840 -0.076 0.000 0.801 225 L CB 0.077 42.093 42.059 -0.073 0.000 1.191 225 L HN 0.360 nan 8.230 nan 0.000 0.459 226 P HA -0.252 nan 4.420 nan 0.000 0.225 226 P C 0.792 177.833 177.300 -0.432 0.000 1.154 226 P CA 1.866 64.613 63.100 -0.590 0.000 0.933 226 P CB -0.042 30.823 31.700 -1.392 0.000 0.790 227 N N -1.603 116.854 118.700 -0.406 0.000 2.567 227 N HA 0.033 4.773 4.740 -0.000 0.000 0.195 227 N C 1.223 176.675 175.510 -0.097 0.000 1.242 227 N CA 1.155 54.114 53.050 -0.151 0.000 0.884 227 N CB -0.994 37.469 38.487 -0.041 0.000 1.007 227 N HN 0.325 nan 8.380 nan 0.000 0.450 228 G N -0.652 108.085 108.800 -0.105 0.000 2.336 228 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 228 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 228 G C -0.101 174.773 174.900 -0.043 0.000 1.053 228 G CA 0.153 45.217 45.100 -0.061 0.000 0.625 228 G HN 0.305 nan 8.290 nan 0.000 0.511 229 I N 2.376 122.916 120.570 -0.050 0.000 2.575 229 I HA 0.535 4.705 4.170 -0.000 0.000 0.285 229 I C 1.162 177.288 176.117 0.014 0.000 1.085 229 I CA -0.273 61.010 61.300 -0.027 0.000 1.403 229 I CB 1.038 38.987 38.000 -0.086 0.000 1.409 229 I HN 0.503 nan 8.210 nan 0.000 0.557 230 A N 8.195 131.032 122.820 0.028 0.000 2.415 230 A HA 0.149 4.469 4.320 -0.000 0.000 0.309 230 A C 1.079 178.691 177.584 0.047 0.000 1.356 230 A CA -0.722 51.322 52.037 0.011 0.000 0.998 230 A CB -0.274 18.696 19.000 -0.049 0.000 1.145 230 A HN 0.904 nan 8.150 nan 0.000 0.545 231 W N 3.644 124.922 121.300 -0.036 0.000 2.402 231 W HA -0.137 4.523 4.660 -0.000 0.000 0.286 231 W C 0.709 177.227 176.519 -0.001 0.000 1.221 231 W CA 0.918 58.258 57.345 -0.008 0.000 1.257 231 W CB -0.589 28.857 29.460 -0.023 0.000 1.120 231 W HN 0.554 nan 8.180 nan 0.000 0.551 232 I N 2.417 122.559 120.570 -0.712 0.000 2.133 232 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 232 I C -0.030 175.899 176.117 -0.314 0.000 1.074 232 I CA 1.584 62.428 61.300 -0.761 0.000 1.342 232 I CB -2.198 35.121 38.000 -1.134 0.000 1.053 232 I HN -0.184 nan 8.210 nan 0.000 0.404 233 P HA -0.219 nan 4.420 nan 0.000 0.216 233 P C 1.423 178.705 177.300 -0.029 0.000 1.150 233 P CA 1.853 64.875 63.100 -0.130 0.000 0.837 233 P CB -0.274 31.360 31.700 -0.110 0.000 0.786 234 H N -0.485 118.572 119.070 -0.023 0.000 2.353 234 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 234 H C 1.956 177.327 175.328 0.072 0.000 1.090 234 H CA 1.331 57.404 56.048 0.041 0.000 1.327 234 H CB -0.665 29.146 29.762 0.081 0.000 1.383 234 H HN -0.097 nan 8.280 nan 0.000 0.508 235 L N -0.193 121.163 121.223 0.221 0.000 1.976 235 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 235 L C 2.315 179.235 176.870 0.083 0.000 1.071 235 L CA 1.469 56.431 54.840 0.204 0.000 0.746 235 L CB -0.867 41.378 42.059 0.309 0.000 0.890 235 L HN 0.231 nan 8.230 nan 0.000 0.432 236 V N -0.038 119.899 119.914 0.037 0.000 2.469 236 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 236 V C 2.605 178.687 176.094 -0.020 0.000 1.064 236 V CA 2.103 64.415 62.300 0.021 0.000 1.066 236 V CB -0.774 31.040 31.823 -0.014 0.000 0.667 236 V HN 0.693 nan 8.190 nan 0.000 0.461 237 Q N -0.197 119.564 119.800 -0.065 0.000 2.016 237 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 237 Q C 2.277 178.224 176.000 -0.090 0.000 0.978 237 Q CA 2.334 58.078 55.803 -0.097 0.000 0.833 237 Q CB -0.234 28.412 28.738 -0.153 0.000 0.895 237 Q HN 0.644 nan 8.270 nan 0.000 0.427 238 T N 1.742 116.225 114.554 -0.117 0.000 2.720 238 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 238 T C 1.840 176.545 174.700 0.007 0.000 1.037 238 T CA 1.429 63.493 62.100 -0.059 0.000 1.144 238 T CB -0.239 68.617 68.868 -0.020 0.000 0.864 238 T HN 0.290 nan 8.240 nan 0.000 0.444 239 I N 1.763 122.352 120.570 0.030 0.000 2.208 239 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 239 I C 3.009 179.148 176.117 0.037 0.000 1.097 239 I CA 1.832 63.164 61.300 0.054 0.000 1.363 239 I CB -0.773 37.276 38.000 0.082 0.000 1.051 239 I HN 0.470 nan 8.210 nan 0.000 0.413 240 T N -1.761 112.796 114.554 0.006 0.000 2.701 240 T HA -0.193 4.157 4.350 -0.000 0.000 0.263 240 T C 1.650 176.353 174.700 0.005 0.000 1.040 240 T CA 1.315 63.412 62.100 -0.004 0.000 1.147 240 T CB -0.613 68.231 68.868 -0.040 0.000 0.865 240 T HN 0.368 nan 8.240 nan 0.000 0.426 241 E N 0.612 120.808 120.200 -0.006 0.000 2.114 241 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 241 E C 2.328 178.939 176.600 0.019 0.000 1.008 241 E CA 1.416 57.817 56.400 0.001 0.000 0.810 241 E CB -0.364 29.331 29.700 -0.008 0.000 0.739 241 E HN 0.348 nan 8.360 nan 0.000 0.456 242 V N 0.694 120.624 119.914 0.028 0.000 2.488 242 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 242 V C 2.192 178.310 176.094 0.040 0.000 1.046 242 V CA 1.466 63.790 62.300 0.038 0.000 1.053 242 V CB -0.406 31.445 31.823 0.047 0.000 0.679 242 V HN 0.333 nan 8.190 nan 0.000 0.458 243 A N 0.152 122.999 122.820 0.046 0.000 1.908 243 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 243 A C 1.607 179.219 177.584 0.047 0.000 1.181 243 A CA 1.456 53.527 52.037 0.056 0.000 0.627 243 A CB -0.497 18.551 19.000 0.080 0.000 0.818 243 A HN 0.549 nan 8.150 nan 0.000 0.445 244 L N 0.917 122.162 121.223 0.036 0.000 3.029 244 L HA 0.168 4.508 4.340 -0.000 0.000 0.231 244 L C 1.108 177.994 176.870 0.027 0.000 1.327 244 L CA -0.176 54.682 54.840 0.030 0.000 1.166 244 L CB -0.390 41.682 42.059 0.023 0.000 1.532 244 L HN 0.518 nan 8.230 nan 0.000 0.473 245 N N -0.439 118.279 118.700 0.030 0.000 2.368 245 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 245 N C 0.503 176.030 175.510 0.029 0.000 1.076 245 N CA 0.187 53.255 53.050 0.030 0.000 0.889 245 N CB 0.558 39.066 38.487 0.035 0.000 1.040 245 N HN 0.075 nan 8.380 nan 0.000 0.463 246 K N 1.406 121.822 120.400 0.028 0.000 2.572 246 K HA 0.356 4.676 4.320 -0.000 0.000 0.244 246 K C -0.998 175.620 176.600 0.030 0.000 0.965 246 K CA -0.234 56.071 56.287 0.029 0.000 0.943 246 K CB 1.450 33.965 32.500 0.026 0.000 1.154 246 K HN 0.060 nan 8.250 nan 0.000 0.447 247 S N 1.404 117.124 115.700 0.034 0.000 2.758 247 S HA 0.384 4.854 4.470 -0.000 0.000 0.292 247 S C -0.143 174.477 174.600 0.034 0.000 1.131 247 S CA -0.876 57.345 58.200 0.036 0.000 0.997 247 S CB 1.404 64.630 63.200 0.043 0.000 1.111 247 S HN 0.397 nan 8.310 nan 0.000 0.552 248 E N 1.415 121.636 120.200 0.035 0.000 2.313 248 E HA 0.340 4.690 4.350 -0.000 0.000 0.272 248 E C -0.366 176.254 176.600 0.034 0.000 1.038 248 E CA -0.179 56.242 56.400 0.034 0.000 0.863 248 E CB 1.227 30.948 29.700 0.035 0.000 1.060 248 E HN 0.483 nan 8.360 nan 0.000 0.402 249 S N 1.744 117.464 115.700 0.033 0.000 2.579 249 S HA 0.132 4.602 4.470 -0.000 0.000 0.275 249 S C 0.384 175.013 174.600 0.048 0.000 1.345 249 S CA -0.377 57.842 58.200 0.030 0.000 1.031 249 S CB 0.244 63.463 63.200 0.033 0.000 0.892 249 S HN 0.267 nan 8.310 nan 0.000 0.529 250 I N 2.865 123.454 120.570 0.030 0.000 2.325 250 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 250 I C -0.258 175.917 176.117 0.097 0.000 1.019 250 I CA -0.025 61.306 61.300 0.051 0.000 1.302 250 I CB 0.152 38.150 38.000 -0.005 0.000 1.401 250 I HN 0.470 nan 8.210 nan 0.000 0.485 251 F N 7.772 127.719 119.950 -0.006 0.000 2.404 251 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 251 F C 0.044 175.854 175.800 0.016 0.000 1.120 251 F CA -0.694 57.302 58.000 -0.007 0.000 1.144 251 F CB 0.722 39.720 39.000 -0.004 0.000 1.133 251 F HN 0.102 nan 8.300 nan 0.000 0.495 252 V N 6.860 126.414 119.914 -0.601 0.000 2.276 252 V HA 0.114 4.234 4.120 -0.000 0.000 0.249 252 V C -0.624 175.094 176.094 -0.625 0.000 1.160 252 V CA -0.434 61.620 62.300 -0.409 0.000 1.042 252 V CB -0.560 31.153 31.823 -0.182 0.000 1.224 252 V HN 0.711 nan 8.190 nan 0.000 0.496 253 D N 3.243 123.367 120.400 -0.461 0.000 2.217 253 D HA 0.385 5.025 4.640 -0.000 0.000 0.248 253 D C -0.198 176.048 176.300 -0.089 0.000 1.008 253 D CA -1.015 52.830 54.000 -0.259 0.000 0.914 253 D CB 1.006 41.801 40.800 -0.007 0.000 1.182 253 D HN 0.208 nan 8.370 nan 0.000 0.451 254 K N 0.868 121.238 120.400 -0.050 0.000 2.511 254 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 254 K C 0.486 177.087 176.600 0.001 0.000 1.008 254 K CA 0.818 57.093 56.287 -0.019 0.000 1.050 254 K CB -0.029 32.465 32.500 -0.008 0.000 0.889 254 K HN 0.788 nan 8.250 nan 0.000 0.484 255 N N 1.364 120.064 118.700 0.001 0.000 2.986 255 N HA -0.184 4.556 4.740 -0.000 0.000 0.171 255 N C 0.436 175.953 175.510 0.012 0.000 1.260 255 N CA 0.214 53.271 53.050 0.012 0.000 1.095 255 N CB -0.760 37.744 38.487 0.029 0.000 0.990 255 N HN 0.327 nan 8.380 nan 0.000 0.572 256 L N 1.842 123.069 121.223 0.006 0.000 2.313 256 L HA 0.388 4.728 4.340 -0.000 0.000 0.214 256 L C 1.053 177.905 176.870 -0.030 0.000 1.119 256 L CA 1.236 56.080 54.840 0.007 0.000 0.809 256 L CB 0.103 42.189 42.059 0.045 0.000 0.933 256 L HN 0.450 nan 8.230 nan 0.000 0.449 257 I N 0.000 120.552 120.570 -0.030 0.000 2.984 257 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 257 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 257 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494