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 2ghi_1_A DATA FIRST_RESID 2 DATA SEQUENCE LESFSLTSHE KKFGVNIEFS DVNFSYPKQT NHRTLKSINF FIPSGTTCAL DATA SEQUENCE VGHTGSGKST IAKLLYRFYD AEGDIKIGGK NVNKYNRNSI RSIIGIVPQD DATA SEQUENCE TILFNETIKY NILYGKLDAT DEEVIKATKS AQLYDFIEAL PKKWDTIVGN DATA SEQUENCE KGMKLSGGER QRIAIARCLL KDPKIVIFDE ATSSLDSKTE YLFQKAVEDL DATA SEQUENCE RKNRTLIIIA HRLSTISSAE SIILLNKGKI VEKGTHKDLL KLNGEYAEMW DATA SEQUENCE NMQSG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.846 176.870 -0.040 0.000 1.165 2 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 2 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 3 E N 0.450 120.596 120.200 -0.090 0.000 2.312 3 E HA 0.415 4.764 4.350 -0.003 0.000 0.259 3 E C -0.656 176.073 176.600 0.216 0.000 1.122 3 E CA -0.482 55.918 56.400 0.001 0.000 0.922 3 E CB 1.632 31.255 29.700 -0.128 0.000 1.109 3 E HN 0.350 nan 8.360 nan 0.000 0.442 4 S N 1.236 117.080 115.700 0.240 0.000 2.438 4 S HA 0.193 4.661 4.470 -0.003 0.000 0.293 4 S C -0.653 174.106 174.600 0.265 0.000 1.141 4 S CA -0.547 57.796 58.200 0.239 0.000 1.080 4 S CB 0.087 63.349 63.200 0.103 0.000 0.978 4 S HN 0.331 nan 8.310 nan 0.000 0.479 5 F N 3.833 123.774 119.950 -0.014 0.000 2.629 5 F HA 0.099 4.625 4.527 -0.002 0.000 0.377 5 F C 0.491 176.175 175.800 -0.193 0.000 1.101 5 F CA 0.694 58.428 58.000 -0.444 0.000 1.301 5 F CB 0.386 39.046 39.000 -0.567 0.000 1.062 5 F HN 0.425 nan 8.300 nan 0.000 0.583 6 S N 6.226 121.417 115.700 -0.849 0.000 2.538 6 S HA 0.597 5.065 4.470 -0.003 0.000 0.288 6 S C -0.833 173.473 174.600 -0.490 0.000 1.108 6 S CA -0.929 57.018 58.200 -0.422 0.000 0.971 6 S CB 1.564 64.623 63.200 -0.235 0.000 1.041 6 S HN 0.558 nan 8.310 nan 0.000 0.483 7 L N 2.904 124.060 121.223 -0.112 0.000 2.326 7 L HA 0.413 4.751 4.340 -0.003 0.000 0.278 7 L C 1.355 178.203 176.870 -0.036 0.000 1.092 7 L CA -0.619 54.221 54.840 -0.001 0.000 0.810 7 L CB 0.864 42.983 42.059 0.099 0.000 1.153 7 L HN 0.864 nan 8.230 nan 0.000 0.439 8 T N -0.766 113.783 114.554 -0.008 0.000 2.724 8 T HA -0.005 4.343 4.350 -0.003 0.000 0.324 8 T C 1.257 175.981 174.700 0.039 0.000 1.071 8 T CA -0.110 62.003 62.100 0.021 0.000 1.061 8 T CB 0.685 69.593 68.868 0.066 0.000 0.990 8 T HN 0.647 nan 8.240 nan 0.000 0.543 9 S N -0.068 115.659 115.700 0.045 0.000 2.368 9 S HA -0.154 4.315 4.470 -0.003 0.000 0.225 9 S C 1.807 176.431 174.600 0.040 0.000 1.030 9 S CA 1.029 59.245 58.200 0.026 0.000 0.999 9 S CB -0.806 62.413 63.200 0.032 0.000 0.844 9 S HN 0.854 nan 8.310 nan 0.000 0.459 10 H N 1.603 120.700 119.070 0.046 0.000 2.321 10 H HA -0.050 4.505 4.556 -0.003 0.000 0.300 10 H C 2.060 177.464 175.328 0.127 0.000 1.087 10 H CA 1.826 57.955 56.048 0.134 0.000 1.319 10 H CB -0.091 29.777 29.762 0.175 0.000 1.379 10 H HN 0.508 nan 8.280 nan 0.000 0.501 11 E N 0.553 120.869 120.200 0.193 0.000 2.058 11 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 11 E C 2.365 178.976 176.600 0.019 0.000 0.997 11 E CA 1.137 57.614 56.400 0.129 0.000 0.801 11 E CB 0.036 29.820 29.700 0.140 0.000 0.746 11 E HN 0.440 nan 8.360 nan 0.000 0.450 12 K N 0.683 121.069 120.400 -0.023 0.000 2.103 12 K HA -0.140 4.179 4.320 -0.003 0.000 0.207 12 K C 2.147 178.631 176.600 -0.192 0.000 1.048 12 K CA 1.000 57.239 56.287 -0.080 0.000 0.930 12 K CB 0.038 32.493 32.500 -0.074 0.000 0.716 12 K HN -0.044 nan 8.250 nan 0.000 0.444 13 K N -0.469 119.721 120.400 -0.350 0.000 2.076 13 K HA -0.034 4.285 4.320 -0.003 0.000 0.204 13 K C 1.518 177.641 176.600 -0.795 0.000 1.051 13 K CA 1.266 57.117 56.287 -0.726 0.000 0.949 13 K CB 0.162 31.950 32.500 -1.186 0.000 0.726 13 K HN 0.115 nan 8.250 nan 0.000 0.443 14 F N -0.943 118.903 119.950 -0.174 0.000 2.789 14 F HA 0.284 4.810 4.527 -0.003 0.000 0.320 14 F C 0.866 176.631 175.800 -0.059 0.000 1.079 14 F CA 0.147 58.063 58.000 -0.141 0.000 1.205 14 F CB 1.181 40.039 39.000 -0.236 0.000 1.046 14 F HN 0.075 nan 8.300 nan 0.000 0.586 15 G N 0.380 109.244 108.800 0.107 0.000 2.354 15 G HA2 0.321 4.279 3.960 -0.003 0.000 0.582 15 G HA3 0.321 4.279 3.960 -0.003 0.000 0.582 15 G C -1.729 173.231 174.900 0.102 0.000 1.316 15 G CA -0.698 44.449 45.100 0.079 0.000 0.995 15 G HN 0.426 nan 8.290 nan 0.000 0.573 16 V N -1.503 118.451 119.914 0.068 0.000 2.823 16 V HA 0.807 4.925 4.120 -0.003 0.000 0.312 16 V C 0.430 176.535 176.094 0.020 0.000 1.072 16 V CA -0.721 61.624 62.300 0.075 0.000 0.937 16 V CB 1.636 33.497 31.823 0.064 0.000 1.013 16 V HN 1.299 nan 8.190 nan 0.000 0.430 17 N N 2.480 121.189 118.700 0.016 0.000 2.483 17 N HA 0.614 5.353 4.740 -0.003 0.000 0.269 17 N C -1.054 174.375 175.510 -0.136 0.000 1.209 17 N CA -0.600 52.374 53.050 -0.126 0.000 0.969 17 N CB 2.019 40.413 38.487 -0.155 0.000 1.173 17 N HN 0.690 nan 8.380 nan 0.000 0.475 18 I N -0.370 120.035 120.570 -0.276 0.000 2.533 18 I HA 0.249 4.417 4.170 -0.003 0.000 0.290 18 I C -0.604 175.427 176.117 -0.143 0.000 1.056 18 I CA -0.602 60.638 61.300 -0.100 0.000 1.057 18 I CB 2.196 40.215 38.000 0.032 0.000 1.240 18 I HN 0.673 nan 8.210 nan 0.000 0.423 19 E N 5.047 125.268 120.200 0.035 0.000 2.248 19 E HA 0.553 4.901 4.350 -0.003 0.000 0.267 19 E C -1.809 174.826 176.600 0.058 0.000 0.877 19 E CA -0.604 55.841 56.400 0.075 0.000 0.759 19 E CB 1.717 31.566 29.700 0.248 0.000 1.182 19 E HN 0.301 nan 8.360 nan 0.000 0.418 20 F N 1.739 121.293 119.950 -0.659 0.000 2.444 20 F HA 0.392 4.917 4.527 -0.003 0.000 0.342 20 F C -0.224 175.397 175.800 -0.299 0.000 1.121 20 F CA -0.756 56.923 58.000 -0.535 0.000 0.997 20 F CB 2.119 40.606 39.000 -0.855 0.000 1.130 20 F HN 0.221 nan 8.300 nan 0.000 0.454 21 S N 2.203 117.875 115.700 -0.046 0.000 2.498 21 S HA 0.222 4.690 4.470 -0.003 0.000 0.317 21 S C -0.714 173.886 174.600 0.001 0.000 1.090 21 S CA -0.934 57.261 58.200 -0.009 0.000 1.089 21 S CB 0.971 64.166 63.200 -0.009 0.000 0.997 21 S HN 0.677 nan 8.310 nan 0.000 0.470 22 D N 1.513 121.931 120.400 0.031 0.000 2.859 22 D HA -0.140 4.498 4.640 -0.003 0.000 0.215 22 D C -0.587 175.738 176.300 0.041 0.000 1.253 22 D CA 0.588 54.613 54.000 0.042 0.000 0.673 22 D CB -0.691 40.128 40.800 0.032 0.000 0.941 22 D HN 0.234 nan 8.370 nan 0.000 0.394 23 V N 1.918 121.875 119.914 0.071 0.000 2.465 23 V HA 0.346 4.464 4.120 -0.003 0.000 0.279 23 V C 0.564 176.731 176.094 0.122 0.000 1.045 23 V CA -0.407 61.935 62.300 0.070 0.000 0.938 23 V CB 1.623 33.504 31.823 0.097 0.000 0.986 23 V HN 0.312 nan 8.190 nan 0.000 0.467 24 N N 3.886 122.653 118.700 0.111 0.000 2.249 24 N HA 0.580 5.318 4.740 -0.003 0.000 0.296 24 N C -1.389 174.236 175.510 0.192 0.000 1.051 24 N CA -0.309 52.819 53.050 0.130 0.000 0.815 24 N CB 2.872 41.407 38.487 0.080 0.000 1.487 24 N HN 0.595 nan 8.380 nan 0.000 0.475 25 F N 0.518 120.464 119.950 -0.007 0.000 2.619 25 F HA 0.534 5.059 4.527 -0.003 0.000 0.308 25 F C -1.175 174.571 175.800 -0.090 0.000 1.097 25 F CA -0.303 57.656 58.000 -0.067 0.000 0.953 25 F CB 1.645 40.577 39.000 -0.114 0.000 1.287 25 F HN 0.264 nan 8.300 nan 0.000 0.446 26 S N 3.116 118.193 115.700 -1.038 0.000 2.536 26 S HA 0.513 4.982 4.470 -0.003 0.000 0.287 26 S C -1.474 172.135 174.600 -1.652 0.000 1.101 26 S CA -0.554 57.048 58.200 -0.996 0.000 0.950 26 S CB 1.288 64.245 63.200 -0.404 0.000 1.056 26 S HN 0.510 nan 8.310 nan 0.000 0.481 27 Y N 2.063 121.797 120.300 -0.943 0.000 2.457 27 Y HA 0.158 4.707 4.550 -0.002 0.000 0.341 27 Y C -1.348 174.384 175.900 -0.279 0.000 1.240 27 Y CA -1.096 56.685 58.100 -0.531 0.000 1.437 27 Y CB -0.053 38.277 38.460 -0.218 0.000 1.328 27 Y HN 0.518 nan 8.280 nan 0.000 0.588 28 P HA -0.225 nan 4.420 nan 0.000 0.217 28 P C 0.878 178.207 177.300 0.047 0.000 1.151 28 P CA 1.945 65.093 63.100 0.079 0.000 0.849 28 P CB 0.307 32.112 31.700 0.176 0.000 0.787 29 K N -1.067 119.373 120.400 0.066 0.000 2.393 29 K HA 0.025 4.344 4.320 -0.003 0.000 0.193 29 K C 1.026 177.640 176.600 0.022 0.000 1.026 29 K CA 0.196 56.506 56.287 0.038 0.000 1.064 29 K CB -0.013 32.510 32.500 0.039 0.000 0.833 29 K HN 0.315 nan 8.250 nan 0.000 0.521 30 Q N 2.253 122.067 119.800 0.023 0.000 2.664 30 Q HA 0.014 4.353 4.340 -0.003 0.000 0.223 30 Q C 0.250 176.233 176.000 -0.028 0.000 1.298 30 Q CA 0.003 55.817 55.803 0.018 0.000 0.965 30 Q CB 0.145 28.914 28.738 0.052 0.000 1.510 30 Q HN 0.175 nan 8.270 nan 0.000 0.567 31 T N -0.351 114.184 114.554 -0.032 0.000 3.107 31 T HA 0.121 4.469 4.350 -0.003 0.000 0.249 31 T C 0.786 175.422 174.700 -0.107 0.000 1.096 31 T CA 0.175 62.240 62.100 -0.059 0.000 1.012 31 T CB 0.222 69.067 68.868 -0.038 0.000 0.977 31 T HN 0.410 nan 8.240 nan 0.000 0.527 32 N N 0.518 119.122 118.700 -0.160 0.000 2.463 32 N HA 0.097 4.836 4.740 -0.003 0.000 0.183 32 N C -0.067 175.091 175.510 -0.588 0.000 1.064 32 N CA 0.378 53.198 53.050 -0.383 0.000 0.879 32 N CB 0.460 38.654 38.487 -0.488 0.000 1.148 32 N HN 0.505 nan 8.380 nan 0.000 0.451 33 H N 0.535 119.597 119.070 -0.013 0.000 2.865 33 H HA 0.348 4.902 4.556 -0.003 0.000 0.372 33 H C -0.014 175.299 175.328 -0.025 0.000 1.173 33 H CA -0.609 55.434 56.048 -0.007 0.000 1.147 33 H CB 2.155 31.923 29.762 0.009 0.000 1.805 33 H HN 0.040 nan 8.280 nan 0.000 0.553 34 R N 0.099 120.666 120.500 0.112 0.000 2.536 34 R HA 0.336 4.674 4.340 -0.003 0.000 0.279 34 R C -0.226 176.125 176.300 0.085 0.000 1.001 34 R CA -0.572 55.554 56.100 0.043 0.000 1.027 34 R CB 0.601 30.915 30.300 0.024 0.000 1.096 34 R HN 0.420 nan 8.270 nan 0.000 0.502 35 T N 1.072 115.670 114.554 0.073 0.000 3.014 35 T HA 0.171 4.519 4.350 -0.003 0.000 0.263 35 T C 0.550 175.348 174.700 0.164 0.000 1.078 35 T CA 0.643 62.835 62.100 0.153 0.000 1.135 35 T CB -0.049 68.953 68.868 0.223 0.000 0.895 35 T HN 0.360 nan 8.240 nan 0.000 0.480 36 L N 0.870 122.194 121.223 0.168 0.000 2.431 36 L HA 0.523 4.861 4.340 -0.003 0.000 0.266 36 L C -0.909 176.050 176.870 0.148 0.000 0.978 36 L CA -0.901 54.044 54.840 0.176 0.000 0.822 36 L CB 2.537 44.733 42.059 0.228 0.000 1.310 36 L HN -0.207 nan 8.230 nan 0.000 0.409 37 K N 1.708 122.188 120.400 0.134 0.000 2.616 37 K HA 0.380 4.699 4.320 -0.003 0.000 0.241 37 K C -0.458 176.207 176.600 0.108 0.000 0.961 37 K CA -0.464 55.887 56.287 0.107 0.000 0.942 37 K CB 1.638 34.192 32.500 0.090 0.000 1.153 37 K HN 0.545 nan 8.250 nan 0.000 0.452 38 S N 1.748 117.511 115.700 0.104 0.000 3.711 38 S HA -0.128 4.341 4.470 -0.003 0.000 0.374 38 S C 0.126 174.797 174.600 0.119 0.000 0.969 38 S CA 0.215 58.471 58.200 0.094 0.000 1.198 38 S CB -0.910 62.335 63.200 0.074 0.000 0.903 38 S HN 0.493 nan 8.310 nan 0.000 0.493 39 I N 2.706 123.372 120.570 0.161 0.000 2.379 39 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 39 I C 0.599 176.825 176.117 0.182 0.000 1.063 39 I CA 0.280 61.711 61.300 0.219 0.000 1.351 39 I CB 0.306 38.503 38.000 0.328 0.000 1.410 39 I HN 0.283 nan 8.210 nan 0.000 0.505 40 N N 8.342 127.145 118.700 0.172 0.000 2.346 40 N HA 0.632 5.370 4.740 -0.003 0.000 0.289 40 N C -0.960 174.670 175.510 0.201 0.000 1.027 40 N CA -0.274 52.841 53.050 0.108 0.000 0.864 40 N CB 2.812 41.356 38.487 0.095 0.000 1.370 40 N HN 0.463 nan 8.380 nan 0.000 0.481 41 F N -0.135 119.892 119.950 0.129 0.000 2.719 41 F HA 0.657 5.183 4.527 -0.003 0.000 0.309 41 F C -2.134 173.781 175.800 0.191 0.000 1.138 41 F CA -1.373 56.686 58.000 0.099 0.000 0.943 41 F CB 1.209 40.201 39.000 -0.014 0.000 1.304 41 F HN 0.247 nan 8.300 nan 0.000 0.445 42 F N 3.064 123.180 119.950 0.277 0.000 2.557 42 F HA 0.780 5.306 4.527 -0.003 0.000 0.316 42 F C -1.721 174.209 175.800 0.217 0.000 1.141 42 F CA -1.161 56.944 58.000 0.176 0.000 0.922 42 F CB 1.491 40.545 39.000 0.089 0.000 1.194 42 F HN 0.503 nan 8.300 nan 0.000 0.443 43 I N 8.210 128.519 120.570 -0.435 0.000 2.328 43 I HA 0.351 4.520 4.170 -0.003 0.000 0.287 43 I C -2.289 173.461 176.117 -0.612 0.000 1.012 43 I CA -2.105 58.997 61.300 -0.330 0.000 1.195 43 I CB 1.150 39.074 38.000 -0.127 0.000 1.350 43 I HN 0.416 nan 8.210 nan 0.000 0.464 44 P HA 0.025 nan 4.420 nan 0.000 0.266 44 P C -0.268 176.998 177.300 -0.057 0.000 1.195 44 P CA -0.295 62.774 63.100 -0.052 0.000 0.768 44 P CB 0.450 32.250 31.700 0.167 0.000 0.838 45 S N 1.757 117.460 115.700 0.005 0.000 2.552 45 S HA 0.300 4.769 4.470 -0.003 0.000 0.289 45 S C 1.291 175.923 174.600 0.054 0.000 1.304 45 S CA 0.260 58.482 58.200 0.037 0.000 1.063 45 S CB -0.715 62.548 63.200 0.105 0.000 0.848 45 S HN 1.007 nan 8.310 nan 0.000 0.499 46 G N 1.839 110.667 108.800 0.047 0.000 2.153 46 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.252 46 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.252 46 G C 0.237 175.153 174.900 0.027 0.000 0.994 46 G CA 0.569 45.699 45.100 0.051 0.000 0.698 46 G HN 1.655 nan 8.290 nan 0.000 0.521 47 T N -2.956 111.605 114.554 0.010 0.000 2.922 47 T HA 0.765 5.113 4.350 -0.003 0.000 0.281 47 T C 0.130 174.825 174.700 -0.009 0.000 1.005 47 T CA 0.315 62.416 62.100 0.002 0.000 0.982 47 T CB 2.365 71.234 68.868 0.002 0.000 1.158 47 T HN 1.127 nan 8.240 nan 0.000 0.566 48 T N -1.052 113.494 114.554 -0.013 0.000 2.855 48 T HA 0.538 4.887 4.350 -0.003 0.000 0.281 48 T C -0.909 173.769 174.700 -0.036 0.000 1.007 48 T CA -0.802 61.287 62.100 -0.019 0.000 1.009 48 T CB 0.684 69.545 68.868 -0.013 0.000 0.983 48 T HN 1.007 nan 8.240 nan 0.000 0.455 49 C N 4.524 123.793 119.300 -0.052 0.000 2.397 49 C HA 0.865 5.323 4.460 -0.003 0.000 0.325 49 C C 0.071 175.003 174.990 -0.097 0.000 1.201 49 C CA -0.356 58.606 59.018 -0.093 0.000 1.377 49 C CB -0.409 27.246 27.740 -0.142 0.000 2.038 49 C HN 1.176 nan 8.230 nan 0.000 0.457 50 A N 6.468 129.232 122.820 -0.094 0.000 2.292 50 A HA 0.777 5.095 4.320 -0.003 0.000 0.319 50 A C -0.884 176.622 177.584 -0.129 0.000 1.206 50 A CA -0.436 51.552 52.037 -0.081 0.000 0.835 50 A CB 0.505 19.488 19.000 -0.028 0.000 1.164 50 A HN 0.941 nan 8.150 nan 0.000 0.505 51 L N 3.595 124.732 121.223 -0.144 0.000 2.287 51 L HA 0.638 4.977 4.340 -0.003 0.000 0.287 51 L C -0.247 176.546 176.870 -0.129 0.000 1.022 51 L CA -0.794 53.947 54.840 -0.166 0.000 0.814 51 L CB 1.323 43.266 42.059 -0.194 0.000 1.217 51 L HN 0.625 nan 8.230 nan 0.000 0.420 52 V N -0.173 119.687 119.914 -0.090 0.000 3.102 52 V HA 1.110 5.229 4.120 -0.003 0.000 0.312 52 V C -0.079 175.977 176.094 -0.063 0.000 1.135 52 V CA -0.448 61.816 62.300 -0.060 0.000 1.022 52 V CB 1.728 33.579 31.823 0.047 0.000 1.056 52 V HN 0.926 nan 8.190 nan 0.000 0.436 53 G N 0.089 108.836 108.800 -0.089 0.000 2.337 53 G HA2 0.297 4.255 3.960 -0.003 0.000 0.310 53 G HA3 0.297 4.255 3.960 -0.003 0.000 0.310 53 G C -1.295 173.552 174.900 -0.088 0.000 1.534 53 G CA -0.930 44.092 45.100 -0.130 0.000 0.982 53 G HN 1.210 nan 8.290 nan 0.000 0.672 54 H N 0.335 119.427 119.070 0.036 0.000 2.852 54 H HA 0.302 4.857 4.556 -0.002 0.000 0.362 54 H C 1.219 176.578 175.328 0.051 0.000 1.122 54 H CA 0.998 57.069 56.048 0.038 0.000 1.419 54 H CB 0.369 30.147 29.762 0.027 0.000 1.401 54 H HN 0.583 nan 8.280 nan 0.000 0.609 55 T N 1.149 115.820 114.554 0.194 0.000 2.939 55 T HA 0.189 4.538 4.350 -0.003 0.000 0.312 55 T C 1.477 176.247 174.700 0.117 0.000 1.064 55 T CA 1.140 63.319 62.100 0.132 0.000 1.136 55 T CB 0.220 69.138 68.868 0.084 0.000 1.035 55 T HN 0.865 nan 8.240 nan 0.000 0.538 56 G N 1.853 110.716 108.800 0.103 0.000 2.254 56 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.225 56 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.225 56 G C 1.336 176.297 174.900 0.103 0.000 1.003 56 G CA 0.854 46.010 45.100 0.093 0.000 0.622 56 G HN 1.142 nan 8.290 nan 0.000 0.507 57 S N 0.307 116.070 115.700 0.104 0.000 2.419 57 S HA 0.311 4.779 4.470 -0.003 0.000 0.233 57 S C 2.431 177.085 174.600 0.091 0.000 1.016 57 S CA 2.066 60.318 58.200 0.087 0.000 0.974 57 S CB -0.213 63.023 63.200 0.060 0.000 0.786 57 S HN 2.544 nan 8.310 nan 0.000 0.492 58 G N 0.884 109.751 108.800 0.112 0.000 2.184 58 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.206 58 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.206 58 G C 0.733 175.694 174.900 0.102 0.000 0.995 58 G CA 0.267 45.447 45.100 0.134 0.000 0.651 58 G HN 0.474 nan 8.290 nan 0.000 0.511 59 K N 0.636 121.075 120.400 0.064 0.000 2.059 59 K HA -0.156 4.163 4.320 -0.003 0.000 0.212 59 K C 2.494 179.123 176.600 0.048 0.000 1.050 59 K CA 2.039 58.337 56.287 0.018 0.000 0.927 59 K CB -0.279 32.218 32.500 -0.006 0.000 0.714 59 K HN 0.426 nan 8.250 nan 0.000 0.447 60 S N 0.131 115.895 115.700 0.107 0.000 2.470 60 S HA -0.033 4.435 4.470 -0.003 0.000 0.225 60 S C 1.840 176.548 174.600 0.179 0.000 1.006 60 S CA 1.024 59.308 58.200 0.140 0.000 0.934 60 S CB 0.029 63.328 63.200 0.165 0.000 0.778 60 S HN 0.303 nan 8.310 nan 0.000 0.517 61 T N 2.850 117.517 114.554 0.189 0.000 2.867 61 T HA 0.110 4.459 4.350 -0.003 0.000 0.268 61 T C 1.674 176.438 174.700 0.107 0.000 1.057 61 T CA 0.721 62.917 62.100 0.160 0.000 1.136 61 T CB -0.371 68.587 68.868 0.150 0.000 0.874 61 T HN 0.317 nan 8.240 nan 0.000 0.466 62 I N 1.516 122.158 120.570 0.119 0.000 2.208 62 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 62 I C 2.889 179.122 176.117 0.193 0.000 1.097 62 I CA 1.216 62.603 61.300 0.145 0.000 1.363 62 I CB -0.438 37.539 38.000 -0.040 0.000 1.051 62 I HN 0.210 nan 8.210 nan 0.000 0.413 63 A N 0.697 123.598 122.820 0.135 0.000 1.902 63 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 63 A C 2.296 179.992 177.584 0.187 0.000 1.181 63 A CA 1.694 53.817 52.037 0.143 0.000 0.623 63 A CB -0.476 18.593 19.000 0.114 0.000 0.818 63 A HN 0.341 nan 8.150 nan 0.000 0.443 64 K N -0.443 120.103 120.400 0.244 0.000 2.147 64 K HA -0.020 4.299 4.320 -0.003 0.000 0.205 64 K C 1.793 178.534 176.600 0.235 0.000 1.049 64 K CA 1.181 57.686 56.287 0.363 0.000 0.936 64 K CB -0.314 32.489 32.500 0.504 0.000 0.722 64 K HN 0.479 nan 8.250 nan 0.000 0.446 65 L N 0.237 121.543 121.223 0.139 0.000 2.095 65 L HA -0.126 4.213 4.340 -0.003 0.000 0.204 65 L C 2.318 179.230 176.870 0.069 0.000 1.080 65 L CA 0.298 55.165 54.840 0.046 0.000 0.759 65 L CB -0.343 41.732 42.059 0.026 0.000 0.914 65 L HN 0.125 nan 8.230 nan 0.000 0.439 66 L N -0.657 120.692 121.223 0.211 0.000 2.042 66 L HA -0.270 4.069 4.340 -0.003 0.000 0.210 66 L C 2.104 178.998 176.870 0.040 0.000 1.076 66 L CA 1.899 56.834 54.840 0.158 0.000 0.749 66 L CB -0.694 41.508 42.059 0.238 0.000 0.893 66 L HN 0.159 nan 8.230 nan 0.000 0.432 67 Y N 0.627 120.836 120.300 -0.153 0.000 2.502 67 Y HA 0.072 4.620 4.550 -0.002 0.000 0.295 67 Y C 0.760 176.399 175.900 -0.436 0.000 1.193 67 Y CA -0.212 57.673 58.100 -0.359 0.000 1.295 67 Y CB -0.144 37.968 38.460 -0.579 0.000 1.059 67 Y HN 0.198 nan 8.280 nan 0.000 0.514 68 R N -2.173 118.215 120.500 -0.187 0.000 3.875 68 R HA -0.266 4.072 4.340 -0.003 0.000 0.321 68 R C 0.710 176.979 176.300 -0.052 0.000 1.196 68 R CA 0.837 56.853 56.100 -0.140 0.000 0.868 68 R CB -2.913 27.272 30.300 -0.192 0.000 1.333 68 R HN 0.349 nan 8.270 nan 0.000 0.522 69 F N -0.557 119.418 119.950 0.042 0.000 2.216 69 F HA -0.022 4.504 4.527 -0.002 0.000 0.300 69 F C 1.139 176.729 175.800 -0.350 0.000 1.085 69 F CA 1.064 59.004 58.000 -0.101 0.000 1.326 69 F CB -0.102 38.878 39.000 -0.033 0.000 1.027 69 F HN 0.063 nan 8.300 nan 0.000 0.497 70 Y N -1.493 118.916 120.300 0.183 0.000 2.609 70 Y HA 0.367 4.915 4.550 -0.003 0.000 0.342 70 Y C -0.371 175.538 175.900 0.015 0.000 1.058 70 Y CA -1.886 56.278 58.100 0.107 0.000 1.055 70 Y CB 1.005 39.453 38.460 -0.020 0.000 1.292 70 Y HN -0.350 nan 8.280 nan 0.000 0.476 71 D N 1.072 121.629 120.400 0.263 0.000 2.168 71 D HA 0.610 5.248 4.640 -0.003 0.000 0.246 71 D C -0.692 175.714 176.300 0.177 0.000 1.050 71 D CA -0.193 53.892 54.000 0.142 0.000 0.857 71 D CB 1.979 42.854 40.800 0.126 0.000 1.169 71 D HN 0.641 nan 8.370 nan 0.000 0.453 72 A N 2.059 124.917 122.820 0.064 0.000 2.288 72 A HA 0.484 4.803 4.320 -0.003 0.000 0.328 72 A C -0.040 177.580 177.584 0.060 0.000 1.123 72 A CA -0.639 51.461 52.037 0.105 0.000 0.861 72 A CB 1.148 20.145 19.000 -0.005 0.000 1.272 72 A HN 0.480 nan 8.150 nan 0.000 0.490 73 E N -0.217 120.027 120.200 0.073 0.000 2.216 73 E HA 0.508 4.856 4.350 -0.003 0.000 0.279 73 E C 0.353 176.957 176.600 0.007 0.000 0.997 73 E CA 0.581 57.001 56.400 0.035 0.000 0.817 73 E CB 1.389 31.114 29.700 0.042 0.000 1.096 73 E HN 1.334 nan 8.360 nan 0.000 0.393 74 G N 3.096 111.887 108.800 -0.016 0.000 2.466 74 G HA2 -0.141 3.818 3.960 -0.003 0.000 0.316 74 G HA3 -0.141 3.818 3.960 -0.003 0.000 0.316 74 G C -1.464 173.385 174.900 -0.085 0.000 1.270 74 G CA -0.918 44.159 45.100 -0.039 0.000 0.982 74 G HN 0.542 nan 8.290 nan 0.000 0.506 75 D N 0.145 120.477 120.400 -0.113 0.000 2.502 75 D HA 0.590 5.228 4.640 -0.003 0.000 0.249 75 D C -0.201 175.942 176.300 -0.261 0.000 1.092 75 D CA -0.132 53.786 54.000 -0.138 0.000 0.839 75 D CB 1.913 42.672 40.800 -0.068 0.000 1.264 75 D HN 0.483 nan 8.370 nan 0.000 0.511 76 I N 1.999 122.387 120.570 -0.304 0.000 2.362 76 I HA 0.263 4.431 4.170 -0.003 0.000 0.289 76 I C 0.105 176.125 176.117 -0.161 0.000 0.994 76 I CA -0.533 60.516 61.300 -0.418 0.000 1.158 76 I CB 1.263 38.873 38.000 -0.650 0.000 1.315 76 I HN -0.086 nan 8.210 nan 0.000 0.451 77 K N 7.291 127.648 120.400 -0.072 0.000 2.397 77 K HA 0.667 4.986 4.320 -0.003 0.000 0.253 77 K C -1.105 175.514 176.600 0.031 0.000 0.932 77 K CA -0.698 55.601 56.287 0.021 0.000 0.795 77 K CB 2.981 35.524 32.500 0.072 0.000 1.159 77 K HN 0.483 nan 8.250 nan 0.000 0.424 78 I N 0.889 121.473 120.570 0.023 0.000 2.433 78 I HA 0.213 4.382 4.170 -0.003 0.000 0.292 78 I C 0.908 177.114 176.117 0.148 0.000 1.001 78 I CA -0.325 60.961 61.300 -0.023 0.000 1.119 78 I CB 1.802 39.614 38.000 -0.313 0.000 1.289 78 I HN 0.932 nan 8.210 nan 0.000 0.438 79 G N 4.324 113.215 108.800 0.151 0.000 2.341 79 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.292 79 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.292 79 G C 1.028 176.045 174.900 0.197 0.000 1.021 79 G CA 0.706 45.932 45.100 0.209 0.000 0.905 79 G HN 1.497 nan 8.290 nan 0.000 0.508 80 G N -1.756 107.158 108.800 0.189 0.000 2.189 80 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.267 80 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.267 80 G C 0.342 175.338 174.900 0.160 0.000 0.975 80 G CA 1.384 46.584 45.100 0.167 0.000 0.644 80 G HN 1.164 nan 8.290 nan 0.000 0.537 81 K N 0.522 121.050 120.400 0.212 0.000 2.206 81 K HA 0.455 4.773 4.320 -0.003 0.000 0.264 81 K C -0.100 176.670 176.600 0.284 0.000 0.967 81 K CA -0.918 55.534 56.287 0.274 0.000 0.844 81 K CB 1.063 33.784 32.500 0.367 0.000 1.099 81 K HN 0.105 nan 8.250 nan 0.000 0.441 82 N N 2.329 121.176 118.700 0.244 0.000 2.475 82 N HA -0.038 4.700 4.740 -0.003 0.000 0.267 82 N C 0.966 176.625 175.510 0.249 0.000 1.169 82 N CA -0.083 53.063 53.050 0.159 0.000 0.947 82 N CB 1.264 39.798 38.487 0.079 0.000 1.061 82 N HN 0.515 nan 8.380 nan 0.000 0.466 83 V N 2.045 122.044 119.914 0.142 0.000 2.867 83 V HA -0.181 3.938 4.120 -0.003 0.000 0.260 83 V C 1.651 177.836 176.094 0.151 0.000 1.099 83 V CA 1.793 64.187 62.300 0.157 0.000 1.122 83 V CB -0.801 31.008 31.823 -0.023 0.000 0.708 83 V HN 0.740 nan 8.190 nan 0.000 0.490 84 N N 0.991 119.734 118.700 0.072 0.000 2.467 84 N HA -0.074 4.665 4.740 -0.003 0.000 0.184 84 N C 1.401 176.897 175.510 -0.022 0.000 1.106 84 N CA 1.072 54.133 53.050 0.018 0.000 0.892 84 N CB -0.477 38.005 38.487 -0.008 0.000 0.969 84 N HN 0.601 nan 8.380 nan 0.000 0.454 85 K N -0.962 119.397 120.400 -0.068 0.000 2.361 85 K HA 0.064 4.382 4.320 -0.003 0.000 0.196 85 K C -0.323 175.987 176.600 -0.483 0.000 1.039 85 K CA 0.434 56.524 56.287 -0.329 0.000 1.001 85 K CB 0.074 32.255 32.500 -0.531 0.000 0.795 85 K HN 0.219 nan 8.250 nan 0.000 0.495 86 Y N 1.262 121.586 120.300 0.039 0.000 2.528 86 Y HA 0.156 4.705 4.550 -0.003 0.000 0.335 86 Y C 0.174 176.081 175.900 0.012 0.000 1.093 86 Y CA -2.076 56.052 58.100 0.048 0.000 1.134 86 Y CB 0.566 39.103 38.460 0.128 0.000 1.253 86 Y HN 0.017 nan 8.280 nan 0.000 0.478 87 N N 0.640 119.437 118.700 0.161 0.000 2.492 87 N HA 0.114 4.853 4.740 -0.003 0.000 0.260 87 N C 0.369 175.907 175.510 0.046 0.000 1.215 87 N CA -0.468 52.627 53.050 0.074 0.000 0.923 87 N CB 0.716 39.235 38.487 0.054 0.000 1.092 87 N HN 0.629 nan 8.380 nan 0.000 0.448 88 R N 1.185 121.679 120.500 -0.010 0.000 2.117 88 R HA -0.220 4.119 4.340 -0.003 0.000 0.243 88 R C 1.399 177.616 176.300 -0.138 0.000 1.143 88 R CA 1.805 57.853 56.100 -0.086 0.000 0.968 88 R CB -0.725 29.521 30.300 -0.090 0.000 0.863 88 R HN 0.826 nan 8.270 nan 0.000 0.444 89 N N 0.837 119.486 118.700 -0.085 0.000 2.381 89 N HA -0.121 4.618 4.740 -0.003 0.000 0.182 89 N C 1.379 176.836 175.510 -0.088 0.000 1.025 89 N CA 1.547 54.540 53.050 -0.095 0.000 0.888 89 N CB -0.053 38.408 38.487 -0.044 0.000 0.965 89 N HN 0.232 nan 8.380 nan 0.000 0.438 90 S N 0.016 115.690 115.700 -0.043 0.000 2.501 90 S HA 0.148 4.616 4.470 -0.003 0.000 0.220 90 S C 1.885 176.444 174.600 -0.067 0.000 0.997 90 S CA -0.260 57.938 58.200 -0.004 0.000 0.919 90 S CB -0.016 63.236 63.200 0.087 0.000 0.778 90 S HN 0.090 nan 8.310 nan 0.000 0.523 91 I N 2.351 122.826 120.570 -0.158 0.000 2.400 91 I HA 0.096 4.264 4.170 -0.003 0.000 0.248 91 I C 2.672 178.586 176.117 -0.339 0.000 1.109 91 I CA 0.864 61.978 61.300 -0.309 0.000 1.425 91 I CB -1.020 36.795 38.000 -0.309 0.000 1.094 91 I HN 0.310 nan 8.210 nan 0.000 0.425 92 R N 0.924 121.176 120.500 -0.414 0.000 2.152 92 R HA -0.101 4.237 4.340 -0.003 0.000 0.232 92 R C 2.309 178.481 176.300 -0.214 0.000 1.117 92 R CA 1.585 57.335 56.100 -0.584 0.000 0.981 92 R CB -0.269 29.557 30.300 -0.790 0.000 0.870 92 R HN 0.427 nan 8.270 nan 0.000 0.451 93 S N 1.162 116.774 115.700 -0.148 0.000 2.447 93 S HA -0.088 4.381 4.470 -0.003 0.000 0.233 93 S C 1.907 176.478 174.600 -0.049 0.000 1.006 93 S CA 0.986 59.145 58.200 -0.069 0.000 0.957 93 S CB -0.437 62.733 63.200 -0.050 0.000 0.773 93 S HN 0.526 nan 8.310 nan 0.000 0.507 94 I N -1.758 118.766 120.570 -0.077 0.000 3.883 94 I HA 0.467 4.636 4.170 -0.003 0.000 0.326 94 I C -0.067 176.024 176.117 -0.043 0.000 1.283 94 I CA -0.258 61.006 61.300 -0.061 0.000 1.161 94 I CB -0.067 37.880 38.000 -0.089 0.000 1.012 94 I HN 0.078 nan 8.210 nan 0.000 0.421 95 I N 1.887 122.459 120.570 0.003 0.000 2.404 95 I HA 0.618 4.786 4.170 -0.003 0.000 0.293 95 I C 0.229 176.430 176.117 0.140 0.000 0.992 95 I CA -0.775 60.579 61.300 0.089 0.000 1.149 95 I CB 1.780 39.898 38.000 0.197 0.000 1.315 95 I HN 0.076 nan 8.210 nan 0.000 0.446 96 G N 6.472 115.295 108.800 0.039 0.000 2.470 96 G HA2 0.748 4.707 3.960 -0.003 0.000 0.320 96 G HA3 0.748 4.707 3.960 -0.003 0.000 0.320 96 G C -0.928 173.917 174.900 -0.091 0.000 1.245 96 G CA -0.451 44.637 45.100 -0.020 0.000 0.935 96 G HN 0.466 nan 8.290 nan 0.000 0.476 97 I N 1.687 122.159 120.570 -0.164 0.000 2.354 97 I HA 0.270 4.439 4.170 -0.003 0.000 0.292 97 I C -0.348 175.691 176.117 -0.130 0.000 0.989 97 I CA -0.874 60.323 61.300 -0.172 0.000 1.188 97 I CB 2.289 40.120 38.000 -0.282 0.000 1.342 97 I HN 0.062 nan 8.210 nan 0.000 0.457 98 V N 8.637 128.470 119.914 -0.136 0.000 2.293 98 V HA 0.328 4.447 4.120 -0.003 0.000 0.275 98 V C -2.077 174.011 176.094 -0.010 0.000 1.021 98 V CA -1.471 60.722 62.300 -0.179 0.000 0.815 98 V CB 0.740 32.227 31.823 -0.560 0.000 1.025 98 V HN 0.564 nan 8.190 nan 0.000 0.448 99 P HA 0.277 nan 4.420 nan 0.000 0.280 99 P C 0.492 177.848 177.300 0.094 0.000 1.272 99 P CA -0.484 62.654 63.100 0.064 0.000 0.819 99 P CB 1.542 33.260 31.700 0.031 0.000 1.122 100 Q N 0.052 119.913 119.800 0.101 0.000 2.096 100 Q HA -0.158 4.181 4.340 -0.003 0.000 0.208 100 Q C 0.243 176.262 176.000 0.032 0.000 0.993 100 Q CA 1.818 57.664 55.803 0.071 0.000 0.862 100 Q CB -0.162 28.595 28.738 0.033 0.000 0.915 100 Q HN 0.442 nan 8.270 nan 0.000 0.416 101 D N -0.591 119.818 120.400 0.014 0.000 2.549 101 D HA 0.206 4.845 4.640 -0.003 0.000 0.251 101 D C -1.346 174.941 176.300 -0.022 0.000 1.153 101 D CA -0.154 53.840 54.000 -0.010 0.000 0.861 101 D CB 1.488 42.275 40.800 -0.021 0.000 1.207 101 D HN 0.004 nan 8.370 nan 0.000 0.543 102 T N 3.857 118.390 114.554 -0.034 0.000 2.749 102 T HA 0.395 4.744 4.350 -0.003 0.000 0.287 102 T C 0.433 175.078 174.700 -0.092 0.000 0.970 102 T CA -0.467 61.597 62.100 -0.061 0.000 0.980 102 T CB 0.693 69.529 68.868 -0.054 0.000 0.924 102 T HN 0.221 nan 8.240 nan 0.000 0.456 103 I N 4.136 124.625 120.570 -0.135 0.000 2.352 103 I HA 0.240 4.409 4.170 -0.003 0.000 0.290 103 I C -0.190 175.749 176.117 -0.297 0.000 1.036 103 I CA -0.568 60.627 61.300 -0.174 0.000 1.336 103 I CB 0.294 38.197 38.000 -0.161 0.000 1.407 103 I HN 0.257 nan 8.210 nan 0.000 0.497 104 L N 6.851 127.939 121.223 -0.225 0.000 2.350 104 L HA 0.424 4.763 4.340 -0.003 0.000 0.275 104 L C -0.225 176.494 176.870 -0.251 0.000 1.099 104 L CA -0.187 54.508 54.840 -0.241 0.000 0.808 104 L CB 0.164 42.180 42.059 -0.072 0.000 1.149 104 L HN 0.255 nan 8.230 nan 0.000 0.442 105 F N 1.145 121.085 119.950 -0.016 0.000 2.459 105 F HA 0.164 4.690 4.527 -0.002 0.000 0.346 105 F C 1.128 176.906 175.800 -0.037 0.000 1.128 105 F CA -0.301 57.683 58.000 -0.027 0.000 1.268 105 F CB -0.124 38.888 39.000 0.020 0.000 1.161 105 F HN 0.448 nan 8.300 nan 0.000 0.583 106 N N 3.038 121.816 118.700 0.131 0.000 2.434 106 N HA 0.111 4.849 4.740 -0.003 0.000 0.273 106 N C -0.401 175.082 175.510 -0.045 0.000 1.210 106 N CA 0.142 53.212 53.050 0.035 0.000 0.992 106 N CB 0.144 38.639 38.487 0.013 0.000 1.355 106 N HN 0.450 nan 8.380 nan 0.000 0.495 107 E N -0.223 119.955 120.200 -0.036 0.000 2.429 107 E HA 0.082 4.430 4.350 -0.003 0.000 0.277 107 E C -0.607 175.998 176.600 0.008 0.000 1.130 107 E CA -0.496 55.809 56.400 -0.159 0.000 0.875 107 E CB 0.696 30.053 29.700 -0.573 0.000 1.443 107 E HN 0.404 nan 8.360 nan 0.000 0.444 108 T N -0.949 113.632 114.554 0.044 0.000 2.855 108 T HA 0.154 4.503 4.350 -0.003 0.000 0.314 108 T C 1.668 176.505 174.700 0.229 0.000 1.077 108 T CA 0.010 62.197 62.100 0.145 0.000 1.095 108 T CB 0.314 69.276 68.868 0.156 0.000 0.987 108 T HN 0.597 nan 8.240 nan 0.000 0.546 109 I N 0.514 121.228 120.570 0.240 0.000 2.315 109 I HA -0.155 4.013 4.170 -0.003 0.000 0.251 109 I C 2.416 178.716 176.117 0.304 0.000 1.125 109 I CA 1.817 63.288 61.300 0.285 0.000 1.392 109 I CB -0.203 37.982 38.000 0.308 0.000 1.065 109 I HN 0.831 nan 8.210 nan 0.000 0.424 110 K N 0.157 120.723 120.400 0.276 0.000 2.062 110 K HA -0.263 4.055 4.320 -0.003 0.000 0.205 110 K C 2.163 178.797 176.600 0.055 0.000 1.051 110 K CA 1.739 58.051 56.287 0.041 0.000 0.941 110 K CB -0.738 31.648 32.500 -0.191 0.000 0.719 110 K HN 0.463 nan 8.250 nan 0.000 0.440 111 Y N 1.119 121.435 120.300 0.027 0.000 2.207 111 Y HA -0.235 4.314 4.550 -0.003 0.000 0.287 111 Y C 1.744 177.729 175.900 0.141 0.000 1.156 111 Y CA 1.980 60.109 58.100 0.049 0.000 1.182 111 Y CB -0.134 38.350 38.460 0.040 0.000 0.979 111 Y HN 0.231 nan 8.280 nan 0.000 0.521 112 N N 0.311 119.245 118.700 0.390 0.000 2.216 112 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 112 N C 1.833 177.486 175.510 0.238 0.000 1.017 112 N CA 1.621 54.898 53.050 0.378 0.000 0.861 112 N CB -0.112 38.554 38.487 0.298 0.000 0.986 112 N HN 0.440 nan 8.380 nan 0.000 0.428 113 I N 1.091 121.760 120.570 0.164 0.000 2.202 113 I HA -0.209 3.960 4.170 -0.003 0.000 0.242 113 I C 2.017 178.163 176.117 0.049 0.000 1.091 113 I CA 0.874 62.238 61.300 0.106 0.000 1.368 113 I CB -0.122 37.936 38.000 0.097 0.000 1.058 113 I HN 0.039 nan 8.210 nan 0.000 0.410 114 L N -0.564 120.642 121.223 -0.028 0.000 2.465 114 L HA -0.202 4.136 4.340 -0.003 0.000 0.224 114 L C 2.430 179.246 176.870 -0.090 0.000 1.145 114 L CA 0.553 55.336 54.840 -0.095 0.000 0.834 114 L CB -0.518 41.443 42.059 -0.164 0.000 0.944 114 L HN 0.289 nan 8.230 nan 0.000 0.451 115 Y N 1.087 121.288 120.300 -0.166 0.000 2.241 115 Y HA -0.231 4.317 4.550 -0.002 0.000 0.286 115 Y C 2.243 178.123 175.900 -0.033 0.000 1.166 115 Y CA 1.301 59.335 58.100 -0.109 0.000 1.203 115 Y CB -0.536 37.974 38.460 0.083 0.000 0.977 115 Y HN 0.128 nan 8.280 nan 0.000 0.529 116 G N -0.351 108.408 108.800 -0.069 0.000 2.499 116 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.221 116 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.221 116 G C 0.489 175.284 174.900 -0.176 0.000 1.109 116 G CA 1.043 46.067 45.100 -0.127 0.000 0.749 116 G HN 0.286 nan 8.290 nan 0.000 0.568 117 K N -0.625 119.671 120.400 -0.173 0.000 2.323 117 K HA 0.058 4.377 4.320 -0.003 0.000 0.360 117 K C 0.251 176.770 176.600 -0.135 0.000 1.549 117 K CA -0.509 55.691 56.287 -0.145 0.000 1.091 117 K CB 0.011 32.450 32.500 -0.101 0.000 1.414 117 K HN -0.041 nan 8.250 nan 0.000 0.485 118 L N 2.245 123.376 121.223 -0.152 0.000 2.129 118 L HA -0.175 4.163 4.340 -0.003 0.000 0.212 118 L C 1.638 178.444 176.870 -0.107 0.000 1.087 118 L CA 2.017 56.773 54.840 -0.139 0.000 0.757 118 L CB -0.182 41.799 42.059 -0.130 0.000 0.896 118 L HN 0.642 nan 8.230 nan 0.000 0.434 119 D N -0.399 119.945 120.400 -0.092 0.000 2.221 119 D HA -0.055 4.583 4.640 -0.003 0.000 0.204 119 D C 1.013 177.270 176.300 -0.071 0.000 0.982 119 D CA 0.842 54.798 54.000 -0.073 0.000 0.857 119 D CB -0.137 40.623 40.800 -0.067 0.000 0.934 119 D HN 0.368 nan 8.370 nan 0.000 0.475 120 A N 0.297 123.069 122.820 -0.080 0.000 2.531 120 A HA 0.281 4.600 4.320 -0.003 0.000 0.236 120 A C 0.921 178.463 177.584 -0.070 0.000 1.062 120 A CA 0.314 52.308 52.037 -0.071 0.000 0.760 120 A CB -0.061 18.894 19.000 -0.075 0.000 0.995 120 A HN 0.293 nan 8.150 nan 0.000 0.501 121 T N 0.003 114.526 114.554 -0.051 0.000 2.813 121 T HA 0.187 4.535 4.350 -0.003 0.000 0.297 121 T C 0.530 175.202 174.700 -0.046 0.000 1.036 121 T CA 0.094 62.169 62.100 -0.042 0.000 1.044 121 T CB 0.590 69.444 68.868 -0.024 0.000 0.993 121 T HN 0.549 nan 8.240 nan 0.000 0.535 122 D N 0.901 121.279 120.400 -0.037 0.000 2.178 122 D HA -0.081 4.557 4.640 -0.003 0.000 0.201 122 D C 1.957 178.279 176.300 0.036 0.000 0.980 122 D CA 1.356 55.342 54.000 -0.024 0.000 0.842 122 D CB -0.077 40.729 40.800 0.010 0.000 0.948 122 D HN 0.772 nan 8.370 nan 0.000 0.472 123 E N 1.025 121.244 120.200 0.031 0.000 2.051 123 E HA -0.149 4.200 4.350 -0.003 0.000 0.192 123 E C 2.016 178.634 176.600 0.031 0.000 0.991 123 E CA 0.926 57.349 56.400 0.039 0.000 0.799 123 E CB -0.256 29.457 29.700 0.021 0.000 0.748 123 E HN 0.398 nan 8.360 nan 0.000 0.449 124 E N 0.527 120.732 120.200 0.007 0.000 2.153 124 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 124 E C 2.108 178.719 176.600 0.018 0.000 0.988 124 E CA 1.133 57.534 56.400 0.002 0.000 0.811 124 E CB -0.050 29.639 29.700 -0.019 0.000 0.746 124 E HN 0.064 nan 8.360 nan 0.000 0.466 125 V N 1.156 121.076 119.914 0.010 0.000 2.358 125 V HA -0.235 3.884 4.120 -0.003 0.000 0.246 125 V C 2.182 178.377 176.094 0.169 0.000 1.047 125 V CA 1.433 63.742 62.300 0.015 0.000 1.035 125 V CB -0.310 31.425 31.823 -0.145 0.000 0.658 125 V HN 0.232 nan 8.190 nan 0.000 0.452 126 I N -0.119 120.584 120.570 0.222 0.000 2.202 126 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 126 I C 2.550 178.772 176.117 0.175 0.000 1.091 126 I CA 1.817 63.308 61.300 0.318 0.000 1.368 126 I CB -0.337 37.816 38.000 0.257 0.000 1.058 126 I HN 0.240 nan 8.210 nan 0.000 0.410 127 K N 1.204 121.657 120.400 0.089 0.000 2.032 127 K HA -0.217 4.101 4.320 -0.003 0.000 0.209 127 K C 2.198 178.831 176.600 0.055 0.000 1.048 127 K CA 1.634 57.945 56.287 0.040 0.000 0.927 127 K CB -0.198 32.312 32.500 0.016 0.000 0.712 127 K HN 0.288 nan 8.250 nan 0.000 0.441 128 A N 0.657 123.517 122.820 0.068 0.000 1.908 128 A HA -0.207 4.112 4.320 -0.003 0.000 0.218 128 A C 2.266 179.915 177.584 0.108 0.000 1.181 128 A CA 2.564 54.641 52.037 0.065 0.000 0.627 128 A CB -1.364 17.667 19.000 0.050 0.000 0.818 128 A HN 0.686 nan 8.150 nan 0.000 0.445 129 T N -2.543 112.127 114.554 0.193 0.000 2.904 129 T HA -0.054 4.294 4.350 -0.003 0.000 0.267 129 T C 1.829 176.662 174.700 0.222 0.000 1.059 129 T CA 1.512 63.766 62.100 0.256 0.000 1.137 129 T CB -0.234 68.898 68.868 0.439 0.000 0.879 129 T HN 0.498 nan 8.240 nan 0.000 0.467 130 K N 0.906 121.411 120.400 0.174 0.000 2.025 130 K HA 0.007 4.326 4.320 -0.003 0.000 0.207 130 K C 2.846 179.477 176.600 0.051 0.000 1.049 130 K CA 1.480 57.819 56.287 0.087 0.000 0.933 130 K CB -0.261 32.209 32.500 -0.050 0.000 0.714 130 K HN 0.294 nan 8.250 nan 0.000 0.438 131 S N 0.897 116.617 115.700 0.034 0.000 2.370 131 S HA -0.166 4.303 4.470 -0.003 0.000 0.226 131 S C 1.997 176.605 174.600 0.012 0.000 1.033 131 S CA 1.361 59.567 58.200 0.010 0.000 1.011 131 S CB -0.210 62.991 63.200 0.001 0.000 0.852 131 S HN 0.441 nan 8.310 nan 0.000 0.457 132 A N 0.349 123.191 122.820 0.037 0.000 2.216 132 A HA -0.003 4.315 4.320 -0.003 0.000 0.214 132 A C 0.596 178.205 177.584 0.042 0.000 1.160 132 A CA 0.608 52.666 52.037 0.033 0.000 0.725 132 A CB -0.216 18.811 19.000 0.045 0.000 0.784 132 A HN 0.380 nan 8.150 nan 0.000 0.472 133 Q N -2.280 117.553 119.800 0.055 0.000 2.481 133 Q HA -0.166 4.173 4.340 -0.003 0.000 0.283 133 Q C 0.333 176.389 176.000 0.093 0.000 1.292 133 Q CA 0.989 56.831 55.803 0.064 0.000 0.819 133 Q CB -2.113 26.639 28.738 0.022 0.000 1.202 133 Q HN 0.704 nan 8.270 nan 0.000 0.446 134 L N -2.005 119.300 121.223 0.136 0.000 2.993 134 L HA 0.091 4.430 4.340 -0.003 0.000 0.264 134 L C 1.656 178.636 176.870 0.183 0.000 1.154 134 L CA 0.014 54.941 54.840 0.146 0.000 0.972 134 L CB 0.123 42.264 42.059 0.136 0.000 1.373 134 L HN 0.334 nan 8.230 nan 0.000 0.564 135 Y N 1.577 121.917 120.300 0.066 0.000 2.097 135 Y HA -0.312 4.236 4.550 -0.002 0.000 0.282 135 Y C 2.117 178.007 175.900 -0.018 0.000 1.152 135 Y CA 2.283 60.383 58.100 0.001 0.000 1.136 135 Y CB 0.123 38.589 38.460 0.010 0.000 0.975 135 Y HN 0.227 nan 8.280 nan 0.000 0.498 136 D N -0.327 120.159 120.400 0.144 0.000 2.144 136 D HA -0.222 4.417 4.640 -0.003 0.000 0.199 136 D C 2.014 178.294 176.300 -0.033 0.000 0.984 136 D CA 1.389 55.410 54.000 0.035 0.000 0.834 136 D CB -0.823 40.047 40.800 0.117 0.000 0.955 136 D HN 0.441 nan 8.370 nan 0.000 0.465 137 F N 1.333 121.234 119.950 -0.082 0.000 2.126 137 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 137 F C 2.132 177.839 175.800 -0.154 0.000 1.096 137 F CA 1.258 59.209 58.000 -0.081 0.000 1.255 137 F CB -0.090 38.892 39.000 -0.030 0.000 0.997 137 F HN -0.135 nan 8.300 nan 0.000 0.479 138 I N 0.302 120.792 120.570 -0.135 0.000 2.333 138 I HA -0.138 4.030 4.170 -0.003 0.000 0.246 138 I C 2.812 178.619 176.117 -0.517 0.000 1.106 138 I CA 1.202 62.300 61.300 -0.337 0.000 1.411 138 I CB -1.280 36.493 38.000 -0.378 0.000 1.082 138 I HN 0.268 nan 8.210 nan 0.000 0.420 139 E N 1.472 121.291 120.200 -0.635 0.000 2.130 139 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 139 E C 2.204 178.598 176.600 -0.343 0.000 0.998 139 E CA 1.654 57.726 56.400 -0.546 0.000 0.806 139 E CB -0.884 28.467 29.700 -0.582 0.000 0.738 139 E HN 0.619 nan 8.360 nan 0.000 0.459 140 A N -0.396 122.237 122.820 -0.313 0.000 2.209 140 A HA 0.362 4.681 4.320 -0.003 0.000 0.212 140 A C 1.295 178.709 177.584 -0.284 0.000 1.158 140 A CA 0.087 51.970 52.037 -0.258 0.000 0.742 140 A CB -0.207 18.660 19.000 -0.222 0.000 0.790 140 A HN 0.452 nan 8.150 nan 0.000 0.472 141 L N -0.468 120.552 121.223 -0.338 0.000 2.417 141 L HA 0.168 4.507 4.340 -0.003 0.000 0.268 141 L C -1.381 175.377 176.870 -0.187 0.000 1.158 141 L CA -1.717 52.944 54.840 -0.297 0.000 0.819 141 L CB 0.859 42.737 42.059 -0.302 0.000 1.112 141 L HN 0.056 nan 8.230 nan 0.000 0.458 142 P HA -0.127 nan 4.420 nan 0.000 0.216 142 P C 0.464 177.722 177.300 -0.070 0.000 1.150 142 P CA 1.395 64.441 63.100 -0.091 0.000 0.837 142 P CB 0.212 31.872 31.700 -0.067 0.000 0.786 143 K N -1.069 119.298 120.400 -0.055 0.000 2.397 143 K HA 0.120 4.439 4.320 -0.003 0.000 0.202 143 K C 0.560 177.147 176.600 -0.022 0.000 1.022 143 K CA -0.180 56.094 56.287 -0.023 0.000 1.141 143 K CB 0.196 32.702 32.500 0.009 0.000 0.857 143 K HN -0.018 nan 8.250 nan 0.000 0.514 144 K N -0.354 119.987 120.400 -0.098 0.000 1.770 144 K HA -0.319 3.999 4.320 -0.003 0.000 0.116 144 K C 0.971 177.550 176.600 -0.034 0.000 1.151 144 K CA 2.249 58.428 56.287 -0.180 0.000 0.383 144 K CB -1.269 31.064 32.500 -0.279 0.000 0.607 144 K HN 0.237 nan 8.250 nan 0.000 0.907 145 W N 1.035 122.326 121.300 -0.014 0.000 2.331 145 W HA -0.201 4.457 4.660 -0.003 0.000 0.291 145 W C 1.885 178.427 176.519 0.040 0.000 1.214 145 W CA 0.888 58.247 57.345 0.024 0.000 1.228 145 W CB -0.185 29.294 29.460 0.032 0.000 1.135 145 W HN 0.448 nan 8.180 nan 0.000 0.537 146 D N -1.081 119.481 120.400 0.270 0.000 2.328 146 D HA 0.021 4.659 4.640 -0.003 0.000 0.221 146 D C 0.038 176.409 176.300 0.117 0.000 1.072 146 D CA 0.366 54.470 54.000 0.174 0.000 0.850 146 D CB 0.006 40.882 40.800 0.125 0.000 0.922 146 D HN -0.248 nan 8.370 nan 0.000 0.516 147 T N 0.914 115.538 114.554 0.115 0.000 2.817 147 T HA 0.155 4.504 4.350 -0.003 0.000 0.295 147 T C 0.764 175.519 174.700 0.092 0.000 0.958 147 T CA -0.073 62.072 62.100 0.076 0.000 1.157 147 T CB 0.645 69.544 68.868 0.052 0.000 0.898 147 T HN 0.015 nan 8.240 nan 0.000 0.536 148 I N 4.453 125.060 120.570 0.062 0.000 2.416 148 I HA 0.268 4.436 4.170 -0.003 0.000 0.288 148 I C 0.715 176.870 176.117 0.064 0.000 1.051 148 I CA -0.261 61.072 61.300 0.055 0.000 1.375 148 I CB 0.517 38.533 38.000 0.026 0.000 1.407 148 I HN 0.433 nan 8.210 nan 0.000 0.516 149 V N 3.139 123.100 119.914 0.078 0.000 3.240 149 V HA 1.082 5.200 4.120 -0.003 0.000 0.306 149 V C 0.397 176.525 176.094 0.057 0.000 1.227 149 V CA -0.045 62.303 62.300 0.081 0.000 1.047 149 V CB 0.873 32.764 31.823 0.113 0.000 1.203 149 V HN 1.058 nan 8.190 nan 0.000 0.471 150 G N 1.382 110.208 108.800 0.043 0.000 2.582 150 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.222 150 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.222 150 G C -0.060 174.849 174.900 0.015 0.000 1.311 150 G CA 0.465 45.578 45.100 0.021 0.000 0.915 150 G HN 1.960 nan 8.290 nan 0.000 0.528 151 N N -0.308 118.396 118.700 0.006 0.000 2.424 151 N HA 0.087 4.825 4.740 -0.003 0.000 0.178 151 N C 0.549 176.062 175.510 0.006 0.000 1.060 151 N CA 1.065 54.117 53.050 0.004 0.000 0.901 151 N CB 0.270 38.755 38.487 -0.003 0.000 0.979 151 N HN 0.675 nan 8.380 nan 0.000 0.451 152 K N 0.676 121.081 120.400 0.007 0.000 2.263 152 K HA 0.585 4.904 4.320 -0.003 0.000 0.272 152 K C -0.034 176.574 176.600 0.012 0.000 1.033 152 K CA -0.241 56.050 56.287 0.007 0.000 0.884 152 K CB 1.341 33.843 32.500 0.002 0.000 1.107 152 K HN 0.360 nan 8.250 nan 0.000 0.460 153 G N 2.105 110.915 108.800 0.016 0.000 2.334 153 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.315 153 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.315 153 G C -1.110 173.808 174.900 0.031 0.000 1.284 153 G CA -1.044 44.070 45.100 0.024 0.000 0.985 153 G HN 0.531 nan 8.290 nan 0.000 0.504 154 M N 0.791 120.418 119.600 0.044 0.000 2.238 154 M HA 0.578 5.056 4.480 -0.003 0.000 0.347 154 M C 0.677 177.014 176.300 0.062 0.000 1.173 154 M CA 0.206 55.538 55.300 0.053 0.000 1.147 154 M CB 0.400 33.040 32.600 0.067 0.000 1.547 154 M HN 1.159 nan 8.290 nan 0.000 0.455 155 K N 4.543 124.976 120.400 0.056 0.000 2.234 155 K HA 0.551 4.869 4.320 -0.003 0.000 0.282 155 K C -1.309 175.334 176.600 0.073 0.000 1.039 155 K CA -0.580 55.736 56.287 0.048 0.000 0.928 155 K CB 0.739 33.257 32.500 0.031 0.000 1.039 155 K HN 0.618 nan 8.250 nan 0.000 0.470 156 L N 1.941 123.197 121.223 0.056 0.000 2.322 156 L HA 0.431 4.769 4.340 -0.003 0.000 0.279 156 L C 1.188 178.057 176.870 -0.002 0.000 1.036 156 L CA -0.495 54.369 54.840 0.040 0.000 0.807 156 L CB 1.573 43.639 42.059 0.011 0.000 1.226 156 L HN 0.954 nan 8.230 nan 0.000 0.433 157 S N 1.018 116.704 115.700 -0.022 0.000 2.611 157 S HA 0.146 4.614 4.470 -0.003 0.000 0.252 157 S C 1.300 175.875 174.600 -0.042 0.000 1.369 157 S CA 0.020 58.202 58.200 -0.029 0.000 0.975 157 S CB 0.087 63.268 63.200 -0.032 0.000 0.937 157 S HN 0.806 nan 8.310 nan 0.000 0.584 158 G N 0.145 108.926 108.800 -0.032 0.000 2.402 158 G HA2 0.115 4.073 3.960 -0.003 0.000 0.216 158 G HA3 0.115 4.073 3.960 -0.003 0.000 0.216 158 G C 1.390 176.276 174.900 -0.024 0.000 1.162 158 G CA 0.484 45.568 45.100 -0.027 0.000 0.777 158 G HN 0.957 nan 8.290 nan 0.000 0.539 159 G N 0.883 109.667 108.800 -0.027 0.000 2.459 159 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.217 159 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.217 159 G C 1.610 176.475 174.900 -0.058 0.000 1.183 159 G CA 1.258 46.346 45.100 -0.018 0.000 0.776 159 G HN 0.507 nan 8.290 nan 0.000 0.552 160 E N 0.123 120.239 120.200 -0.140 0.000 2.077 160 E HA -0.089 4.260 4.350 -0.003 0.000 0.193 160 E C 2.779 179.286 176.600 -0.154 0.000 0.989 160 E CA 0.830 57.076 56.400 -0.257 0.000 0.800 160 E CB -0.096 29.312 29.700 -0.486 0.000 0.746 160 E HN 0.358 nan 8.360 nan 0.000 0.452 161 R N 0.501 120.946 120.500 -0.091 0.000 2.096 161 R HA -0.150 4.188 4.340 -0.003 0.000 0.235 161 R C 2.402 178.684 176.300 -0.030 0.000 1.127 161 R CA 1.178 57.248 56.100 -0.050 0.000 0.968 161 R CB -0.266 30.009 30.300 -0.041 0.000 0.861 161 R HN 0.250 nan 8.270 nan 0.000 0.440 162 Q N 0.820 120.613 119.800 -0.013 0.000 2.167 162 Q HA -0.133 4.206 4.340 -0.003 0.000 0.202 162 Q C 1.946 177.949 176.000 0.005 0.000 0.970 162 Q CA 1.272 57.085 55.803 0.017 0.000 0.855 162 Q CB 0.151 28.944 28.738 0.091 0.000 0.911 162 Q HN 0.211 nan 8.270 nan 0.000 0.438 163 R N -0.135 120.364 120.500 -0.001 0.000 2.092 163 R HA -0.075 4.263 4.340 -0.003 0.000 0.231 163 R C 2.150 178.451 176.300 0.002 0.000 1.119 163 R CA 1.270 57.368 56.100 -0.003 0.000 0.970 163 R CB -0.155 30.133 30.300 -0.020 0.000 0.864 163 R HN 0.310 nan 8.270 nan 0.000 0.440 164 I N 0.203 120.775 120.570 0.003 0.000 2.208 164 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 164 I C 2.447 178.576 176.117 0.021 0.000 1.097 164 I CA 1.377 62.700 61.300 0.038 0.000 1.363 164 I CB -0.408 37.623 38.000 0.052 0.000 1.051 164 I HN 0.214 nan 8.210 nan 0.000 0.413 165 A N 0.958 123.769 122.820 -0.014 0.000 1.933 165 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 165 A C 2.298 179.827 177.584 -0.092 0.000 1.175 165 A CA 1.409 53.421 52.037 -0.042 0.000 0.628 165 A CB -0.756 18.207 19.000 -0.061 0.000 0.814 165 A HN 0.385 nan 8.150 nan 0.000 0.444 166 I N -0.270 120.229 120.570 -0.119 0.000 2.179 166 I HA -0.273 3.896 4.170 -0.003 0.000 0.242 166 I C 2.986 179.055 176.117 -0.080 0.000 1.088 166 I CA 1.048 62.251 61.300 -0.161 0.000 1.357 166 I CB -0.366 37.552 38.000 -0.136 0.000 1.051 166 I HN 0.350 nan 8.210 nan 0.000 0.409 167 A N 0.889 123.697 122.820 -0.020 0.000 1.883 167 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 167 A C 2.393 179.983 177.584 0.009 0.000 1.186 167 A CA 1.618 53.666 52.037 0.018 0.000 0.624 167 A CB -0.635 18.407 19.000 0.071 0.000 0.822 167 A HN 0.301 nan 8.150 nan 0.000 0.444 168 R N -1.296 119.213 120.500 0.015 0.000 2.096 168 R HA -0.206 4.133 4.340 -0.003 0.000 0.240 168 R C 2.389 178.675 176.300 -0.023 0.000 1.139 168 R CA 1.632 57.742 56.100 0.017 0.000 0.952 168 R CB -0.968 29.369 30.300 0.061 0.000 0.854 168 R HN 0.664 nan 8.270 nan 0.000 0.436 169 C N 0.724 119.996 119.300 -0.047 0.000 2.446 169 C HA -0.019 4.440 4.460 -0.003 0.000 0.277 169 C C 2.526 177.481 174.990 -0.058 0.000 1.275 169 C CA 0.598 59.576 59.018 -0.068 0.000 1.727 169 C CB -0.967 26.703 27.740 -0.117 0.000 2.010 169 C HN 0.438 nan 8.230 nan 0.000 0.486 170 L N 0.230 121.421 121.223 -0.052 0.000 2.083 170 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 170 L C 2.596 179.445 176.870 -0.035 0.000 1.083 170 L CA 1.301 56.117 54.840 -0.040 0.000 0.752 170 L CB -0.627 41.415 42.059 -0.028 0.000 0.899 170 L HN 0.409 nan 8.230 nan 0.000 0.433 171 L N -0.099 121.105 121.223 -0.032 0.000 2.017 171 L HA -0.249 4.090 4.340 -0.003 0.000 0.208 171 L C 2.693 179.531 176.870 -0.052 0.000 1.073 171 L CA 1.410 56.226 54.840 -0.040 0.000 0.745 171 L CB -0.514 41.520 42.059 -0.042 0.000 0.894 171 L HN 0.254 nan 8.230 nan 0.000 0.432 172 K N 0.316 120.682 120.400 -0.057 0.000 2.113 172 K HA -0.271 4.047 4.320 -0.003 0.000 0.208 172 K C 0.412 176.983 176.600 -0.049 0.000 1.047 172 K CA 1.576 57.827 56.287 -0.059 0.000 0.928 172 K CB -0.053 32.416 32.500 -0.053 0.000 0.716 172 K HN 0.190 nan 8.250 nan 0.000 0.446 173 D N 0.158 120.531 120.400 -0.045 0.000 2.737 173 D HA -0.109 4.529 4.640 -0.003 0.000 0.238 173 D C -2.377 173.900 176.300 -0.038 0.000 1.157 173 D CA 0.410 54.384 54.000 -0.043 0.000 0.694 173 D CB -0.207 40.565 40.800 -0.046 0.000 1.021 173 D HN 0.265 nan 8.370 nan 0.000 0.420 174 P HA 0.160 nan 4.420 nan 0.000 0.279 174 P C 0.551 177.836 177.300 -0.025 0.000 1.282 174 P CA -0.392 62.693 63.100 -0.025 0.000 0.788 174 P CB 0.766 32.457 31.700 -0.015 0.000 1.139 175 K N -0.555 119.833 120.400 -0.020 0.000 2.352 175 K HA 0.317 4.636 4.320 -0.003 0.000 0.194 175 K C 0.646 177.240 176.600 -0.010 0.000 1.038 175 K CA 0.197 56.476 56.287 -0.013 0.000 1.023 175 K CB -0.051 32.449 32.500 -0.000 0.000 0.840 175 K HN 0.442 nan 8.250 nan 0.000 0.519 176 I N 1.120 121.680 120.570 -0.017 0.000 2.404 176 I HA 0.210 4.378 4.170 -0.003 0.000 0.293 176 I C -0.700 175.417 176.117 -0.001 0.000 0.992 176 I CA -0.998 60.297 61.300 -0.009 0.000 1.149 176 I CB 2.206 40.197 38.000 -0.015 0.000 1.315 176 I HN -0.394 nan 8.210 nan 0.000 0.446 177 V N 7.198 127.115 119.914 0.005 0.000 2.540 177 V HA 0.491 4.610 4.120 -0.003 0.000 0.302 177 V C -0.192 175.920 176.094 0.030 0.000 1.035 177 V CA -0.509 61.792 62.300 0.001 0.000 0.873 177 V CB 2.004 33.823 31.823 -0.006 0.000 0.992 177 V HN 0.465 nan 8.190 nan 0.000 0.428 178 I N 5.094 125.677 120.570 0.021 0.000 2.362 178 I HA 0.461 4.630 4.170 -0.003 0.000 0.289 178 I C -0.936 175.251 176.117 0.117 0.000 0.994 178 I CA -0.210 61.126 61.300 0.060 0.000 1.158 178 I CB 1.477 39.490 38.000 0.022 0.000 1.315 178 I HN 0.572 nan 8.210 nan 0.000 0.451 179 F N 5.810 125.778 119.950 0.030 0.000 2.532 179 F HA 0.303 4.829 4.527 -0.003 0.000 0.365 179 F C -0.235 175.620 175.800 0.092 0.000 1.112 179 F CA -0.936 57.110 58.000 0.077 0.000 1.082 179 F CB 0.905 39.977 39.000 0.120 0.000 1.319 179 F HN 0.417 nan 8.300 nan 0.000 0.457 180 D N 5.209 125.883 120.400 0.457 0.000 2.336 180 D HA 0.044 4.683 4.640 -0.003 0.000 0.249 180 D C -0.333 176.141 176.300 0.290 0.000 1.213 180 D CA -0.013 54.161 54.000 0.289 0.000 0.870 180 D CB 0.930 41.873 40.800 0.238 0.000 1.076 180 D HN 0.613 nan 8.370 nan 0.000 0.483 181 E N 1.773 121.993 120.200 0.034 0.000 2.316 181 E HA 0.415 4.763 4.350 -0.003 0.000 0.275 181 E C -0.876 175.687 176.600 -0.061 0.000 1.029 181 E CA -0.724 55.528 56.400 -0.247 0.000 0.871 181 E CB 1.346 30.542 29.700 -0.840 0.000 1.022 181 E HN 0.188 nan 8.360 nan 0.000 0.418 182 A N 3.719 126.490 122.820 -0.082 0.000 2.956 182 A HA 0.286 4.605 4.320 -0.003 0.000 0.294 182 A C 0.272 177.795 177.584 -0.101 0.000 0.993 182 A CA -0.271 51.729 52.037 -0.062 0.000 1.032 182 A CB -0.587 18.411 19.000 -0.004 0.000 1.129 182 A HN 0.751 nan 8.150 nan 0.000 0.505 183 T N -1.664 112.764 114.554 -0.209 0.000 2.860 183 T HA 0.507 4.856 4.350 -0.003 0.000 0.299 183 T C 0.331 174.965 174.700 -0.110 0.000 1.045 183 T CA 0.067 62.067 62.100 -0.168 0.000 1.071 183 T CB 1.336 70.049 68.868 -0.259 0.000 0.985 183 T HN 0.506 nan 8.240 nan 0.000 0.537 184 S N -0.066 115.592 115.700 -0.070 0.000 2.500 184 S HA 0.432 4.901 4.470 -0.003 0.000 0.301 184 S C 1.059 175.628 174.600 -0.051 0.000 1.092 184 S CA -0.350 57.817 58.200 -0.056 0.000 1.030 184 S CB 1.239 64.417 63.200 -0.036 0.000 1.031 184 S HN 0.970 nan 8.310 nan 0.000 0.483 185 S N 4.756 120.422 115.700 -0.056 0.000 2.603 185 S HA 0.145 4.613 4.470 -0.003 0.000 0.220 185 S C 1.385 175.960 174.600 -0.040 0.000 0.967 185 S CA -0.064 58.104 58.200 -0.054 0.000 0.920 185 S CB -0.445 62.715 63.200 -0.066 0.000 0.773 185 S HN 0.731 nan 8.310 nan 0.000 0.529 186 L N 0.677 121.881 121.223 -0.033 0.000 2.313 186 L HA 0.236 4.575 4.340 -0.003 0.000 0.214 186 L C 0.312 177.173 176.870 -0.015 0.000 1.119 186 L CA 0.660 55.485 54.840 -0.024 0.000 0.809 186 L CB -0.165 41.882 42.059 -0.021 0.000 0.933 186 L HN 0.342 nan 8.230 nan 0.000 0.449 187 D N -1.308 119.086 120.400 -0.010 0.000 2.470 187 D HA 0.029 4.667 4.640 -0.003 0.000 0.233 187 D C 0.784 177.093 176.300 0.015 0.000 1.372 187 D CA -0.021 53.981 54.000 0.004 0.000 0.994 187 D CB 1.400 42.207 40.800 0.012 0.000 1.377 187 D HN -0.092 nan 8.370 nan 0.000 0.586 188 S N 3.707 119.416 115.700 0.014 0.000 2.469 188 S HA -0.185 4.284 4.470 -0.003 0.000 0.238 188 S C 1.672 176.320 174.600 0.080 0.000 0.998 188 S CA 1.155 59.374 58.200 0.032 0.000 0.957 188 S CB -0.084 63.124 63.200 0.013 0.000 0.764 188 S HN 0.500 nan 8.310 nan 0.000 0.514 189 K N 0.957 121.407 120.400 0.084 0.000 2.103 189 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 189 K C 2.318 179.033 176.600 0.192 0.000 1.048 189 K CA 1.835 58.220 56.287 0.163 0.000 0.930 189 K CB -0.780 31.797 32.500 0.129 0.000 0.716 189 K HN 0.736 nan 8.250 nan 0.000 0.444 190 T N -1.398 113.225 114.554 0.114 0.000 2.665 190 T HA -0.211 4.138 4.350 -0.003 0.000 0.268 190 T C 2.135 176.914 174.700 0.132 0.000 1.035 190 T CA 2.038 64.195 62.100 0.096 0.000 1.151 190 T CB -0.702 68.188 68.868 0.036 0.000 0.862 190 T HN 0.466 nan 8.240 nan 0.000 0.438 191 E N 0.465 120.740 120.200 0.125 0.000 2.150 191 E HA -0.036 4.312 4.350 -0.003 0.000 0.193 191 E C 1.806 178.562 176.600 0.260 0.000 0.985 191 E CA 1.260 57.762 56.400 0.169 0.000 0.814 191 E CB -1.272 28.487 29.700 0.097 0.000 0.752 191 E HN 0.890 nan 8.360 nan 0.000 0.466 192 Y N 0.766 121.129 120.300 0.104 0.000 2.200 192 Y HA 0.006 4.555 4.550 -0.003 0.000 0.290 192 Y C 2.146 178.100 175.900 0.090 0.000 1.137 192 Y CA 1.557 59.707 58.100 0.084 0.000 1.163 192 Y CB -0.188 38.305 38.460 0.055 0.000 0.988 192 Y HN 0.169 nan 8.280 nan 0.000 0.518 193 L N -0.947 120.246 121.223 -0.051 0.000 1.970 193 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 193 L C 2.382 179.248 176.870 -0.007 0.000 1.071 193 L CA 1.813 56.596 54.840 -0.095 0.000 0.751 193 L CB -1.058 41.034 42.059 0.056 0.000 0.889 193 L HN 0.308 nan 8.230 nan 0.000 0.432 194 F N 1.189 121.120 119.950 -0.031 0.000 2.039 194 F HA -0.406 4.120 4.527 -0.002 0.000 0.296 194 F C 2.711 178.490 175.800 -0.036 0.000 1.119 194 F CA 2.399 60.389 58.000 -0.017 0.000 1.211 194 F CB -0.531 38.423 39.000 -0.078 0.000 0.956 194 F HN 0.042 nan 8.300 nan 0.000 0.496 195 Q N 0.622 120.296 119.800 -0.209 0.000 2.096 195 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 195 Q C 2.202 178.052 176.000 -0.251 0.000 0.982 195 Q CA 1.870 57.504 55.803 -0.282 0.000 0.850 195 Q CB -0.290 28.409 28.738 -0.065 0.000 0.901 195 Q HN 0.387 nan 8.270 nan 0.000 0.422 196 K N -0.508 119.736 120.400 -0.260 0.000 2.063 196 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 196 K C 1.946 178.454 176.600 -0.153 0.000 1.048 196 K CA 1.292 57.438 56.287 -0.235 0.000 0.928 196 K CB -0.356 31.938 32.500 -0.342 0.000 0.713 196 K HN 0.258 nan 8.250 nan 0.000 0.442 197 A N 1.247 123.988 122.820 -0.132 0.000 1.841 197 A HA -0.114 4.205 4.320 -0.003 0.000 0.214 197 A C 2.493 180.029 177.584 -0.080 0.000 1.195 197 A CA 1.472 53.472 52.037 -0.062 0.000 0.611 197 A CB -0.840 18.190 19.000 0.050 0.000 0.835 197 A HN 0.055 nan 8.150 nan 0.000 0.443 198 V N 0.465 120.258 119.914 -0.200 0.000 2.317 198 V HA -0.359 3.760 4.120 -0.003 0.000 0.251 198 V C 2.453 178.471 176.094 -0.128 0.000 1.065 198 V CA 2.555 64.725 62.300 -0.217 0.000 1.049 198 V CB -0.949 30.561 31.823 -0.520 0.000 0.651 198 V HN 0.659 nan 8.190 nan 0.000 0.450 199 E N -0.365 119.756 120.200 -0.131 0.000 2.085 199 E HA -0.276 4.073 4.350 -0.003 0.000 0.194 199 E C 1.894 178.462 176.600 -0.053 0.000 0.994 199 E CA 1.851 58.203 56.400 -0.080 0.000 0.801 199 E CB -0.180 29.475 29.700 -0.075 0.000 0.743 199 E HN 0.719 nan 8.360 nan 0.000 0.453 200 D N -0.252 120.116 120.400 -0.054 0.000 2.162 200 D HA -0.083 4.556 4.640 -0.003 0.000 0.205 200 D C 1.694 177.975 176.300 -0.032 0.000 0.964 200 D CA 0.229 54.207 54.000 -0.037 0.000 0.847 200 D CB 0.100 40.879 40.800 -0.035 0.000 0.988 200 D HN -0.041 nan 8.370 nan 0.000 0.480 201 L N 1.444 122.646 121.223 -0.035 0.000 2.021 201 L HA -0.189 4.149 4.340 -0.003 0.000 0.215 201 L C 2.271 179.132 176.870 -0.014 0.000 1.074 201 L CA 1.661 56.484 54.840 -0.027 0.000 0.760 201 L CB -0.937 41.117 42.059 -0.008 0.000 0.889 201 L HN 0.158 nan 8.230 nan 0.000 0.433 202 R N -0.271 120.221 120.500 -0.014 0.000 2.189 202 R HA -0.086 4.253 4.340 -0.003 0.000 0.218 202 R C 0.901 177.202 176.300 0.002 0.000 1.074 202 R CA 0.365 56.462 56.100 -0.005 0.000 0.991 202 R CB -0.431 29.859 30.300 -0.016 0.000 0.883 202 R HN 0.021 nan 8.270 nan 0.000 0.457 203 K N 2.621 123.020 120.400 -0.003 0.000 2.361 203 K HA -0.001 4.318 4.320 -0.003 0.000 0.283 203 K C -0.442 176.169 176.600 0.019 0.000 1.078 203 K CA 0.444 56.736 56.287 0.009 0.000 1.041 203 K CB -0.909 31.591 32.500 0.000 0.000 0.932 203 K HN 0.607 nan 8.250 nan 0.000 0.462 204 N N 2.125 120.856 118.700 0.053 0.000 2.780 204 N HA -0.167 4.571 4.740 -0.003 0.000 0.248 204 N C -0.599 174.934 175.510 0.039 0.000 1.102 204 N CA 1.069 54.165 53.050 0.077 0.000 0.697 204 N CB -0.837 37.672 38.487 0.036 0.000 1.028 204 N HN 0.690 nan 8.380 nan 0.000 0.554 205 R N -1.024 119.496 120.500 0.033 0.000 2.774 205 R HA 0.480 4.818 4.340 -0.003 0.000 0.272 205 R C -0.645 175.667 176.300 0.021 0.000 1.000 205 R CA -0.666 55.445 56.100 0.019 0.000 0.906 205 R CB 1.253 31.554 30.300 0.002 0.000 1.227 205 R HN -0.111 nan 8.270 nan 0.000 0.468 206 T N 2.336 116.898 114.554 0.013 0.000 2.744 206 T HA 0.375 4.724 4.350 -0.003 0.000 0.291 206 T C -0.855 173.848 174.700 0.005 0.000 0.957 206 T CA -0.411 61.691 62.100 0.003 0.000 1.002 206 T CB 0.620 69.483 68.868 -0.009 0.000 0.919 206 T HN 0.199 nan 8.240 nan 0.000 0.468 207 L N 5.251 126.478 121.223 0.007 0.000 2.349 207 L HA 0.681 5.020 4.340 -0.003 0.000 0.278 207 L C -1.290 175.591 176.870 0.019 0.000 0.996 207 L CA -0.565 54.291 54.840 0.027 0.000 0.825 207 L CB 0.945 43.027 42.059 0.039 0.000 1.243 207 L HN 0.607 nan 8.230 nan 0.000 0.412 208 I N 6.236 126.825 120.570 0.031 0.000 2.362 208 I HA 0.406 4.574 4.170 -0.003 0.000 0.289 208 I C -0.580 175.571 176.117 0.058 0.000 0.994 208 I CA -0.243 61.060 61.300 0.004 0.000 1.158 208 I CB 1.541 39.527 38.000 -0.023 0.000 1.315 208 I HN 0.515 nan 8.210 nan 0.000 0.451 209 I N 7.434 128.020 120.570 0.028 0.000 2.330 209 I HA 0.313 4.482 4.170 -0.003 0.000 0.289 209 I C -0.219 175.878 176.117 -0.033 0.000 1.001 209 I CA -0.460 60.868 61.300 0.047 0.000 1.193 209 I CB 1.142 39.174 38.000 0.054 0.000 1.345 209 I HN 0.391 nan 8.210 nan 0.000 0.461 210 I N 6.601 127.153 120.570 -0.031 0.000 2.406 210 I HA 0.241 4.409 4.170 -0.003 0.000 0.293 210 I C 0.674 176.614 176.117 -0.295 0.000 1.101 210 I CA 0.401 61.617 61.300 -0.140 0.000 1.334 210 I CB 0.433 38.390 38.000 -0.072 0.000 1.421 210 I HN 0.606 nan 8.210 nan 0.000 0.513 211 A N 6.227 128.842 122.820 -0.342 0.000 2.305 211 A HA 0.520 4.838 4.320 -0.003 0.000 0.322 211 A C 0.406 177.690 177.584 -0.500 0.000 1.187 211 A CA -0.460 51.369 52.037 -0.346 0.000 0.825 211 A CB 0.388 19.297 19.000 -0.151 0.000 1.164 211 A HN 0.772 nan 8.150 nan 0.000 0.498 212 H N 1.609 120.626 119.070 -0.089 0.000 2.695 212 H HA 0.166 4.721 4.556 -0.002 0.000 0.267 212 H C -0.009 175.273 175.328 -0.076 0.000 0.973 212 H CA 0.405 56.413 56.048 -0.065 0.000 1.223 212 H CB 0.597 30.319 29.762 -0.068 0.000 1.442 212 H HN 0.601 nan 8.280 nan 0.000 0.478 213 R N 1.573 122.065 120.500 -0.014 0.000 2.246 213 R HA 0.147 4.485 4.340 -0.003 0.000 0.332 213 R C 0.424 176.689 176.300 -0.058 0.000 0.974 213 R CA -0.452 55.609 56.100 -0.064 0.000 0.837 213 R CB 1.458 31.700 30.300 -0.096 0.000 1.145 213 R HN -0.061 nan 8.270 nan 0.000 0.467 214 L N 1.753 122.959 121.223 -0.028 0.000 2.265 214 L HA -0.171 4.168 4.340 -0.003 0.000 0.215 214 L C 2.152 179.177 176.870 0.258 0.000 1.117 214 L CA 1.722 56.639 54.840 0.128 0.000 0.782 214 L CB -0.696 41.470 42.059 0.178 0.000 0.914 214 L HN 0.664 nan 8.230 nan 0.000 0.441 215 S N -2.078 113.665 115.700 0.072 0.000 2.453 215 S HA -0.146 4.323 4.470 -0.003 0.000 0.231 215 S C 1.920 176.590 174.600 0.117 0.000 1.005 215 S CA 1.051 59.328 58.200 0.128 0.000 0.949 215 S CB -1.003 62.151 63.200 -0.076 0.000 0.774 215 S HN 0.597 nan 8.310 nan 0.000 0.510 216 T N -1.215 113.367 114.554 0.047 0.000 3.051 216 T HA 0.144 4.493 4.350 -0.003 0.000 0.269 216 T C 1.189 175.989 174.700 0.166 0.000 1.127 216 T CA 0.618 62.763 62.100 0.075 0.000 1.107 216 T CB -0.324 68.439 68.868 -0.175 0.000 0.898 216 T HN 0.349 nan 8.240 nan 0.000 0.517 217 I N 1.233 121.882 120.570 0.131 0.000 4.240 217 I HA 0.256 4.425 4.170 -0.003 0.000 0.331 217 I C 2.061 178.220 176.117 0.070 0.000 1.381 217 I CA -0.124 61.242 61.300 0.110 0.000 1.136 217 I CB 0.531 38.597 38.000 0.109 0.000 1.137 217 I HN 0.338 nan 8.210 nan 0.000 0.411 218 S N -0.323 115.389 115.700 0.021 0.000 2.474 218 S HA -0.096 4.372 4.470 -0.003 0.000 0.235 218 S C 1.766 176.275 174.600 -0.153 0.000 0.997 218 S CA 1.191 59.257 58.200 -0.224 0.000 0.949 218 S CB -0.598 62.239 63.200 -0.606 0.000 0.766 218 S HN 0.458 nan 8.310 nan 0.000 0.517 219 S N 0.622 116.286 115.700 -0.060 0.000 2.557 219 S HA 0.641 5.110 4.470 -0.003 0.000 0.223 219 S C 0.602 175.189 174.600 -0.022 0.000 0.969 219 S CA -0.132 58.045 58.200 -0.038 0.000 0.927 219 S CB -0.212 62.973 63.200 -0.025 0.000 0.806 219 S HN 0.721 nan 8.310 nan 0.000 0.489 220 A N 1.633 124.444 122.820 -0.015 0.000 2.546 220 A HA 0.278 4.597 4.320 -0.003 0.000 0.243 220 A C 1.010 178.578 177.584 -0.027 0.000 1.063 220 A CA -0.194 51.832 52.037 -0.018 0.000 0.757 220 A CB -0.079 18.912 19.000 -0.015 0.000 0.991 220 A HN 0.475 nan 8.150 nan 0.000 0.503 221 E N 0.685 120.870 120.200 -0.024 0.000 2.333 221 E HA -0.028 4.320 4.350 -0.003 0.000 0.198 221 E C 0.402 176.983 176.600 -0.032 0.000 1.007 221 E CA 1.526 57.913 56.400 -0.022 0.000 0.845 221 E CB 0.129 29.822 29.700 -0.011 0.000 0.766 221 E HN 0.511 nan 8.360 nan 0.000 0.507 222 S N -0.595 115.076 115.700 -0.048 0.000 2.562 222 S HA 0.476 4.944 4.470 -0.003 0.000 0.274 222 S C -1.474 173.068 174.600 -0.098 0.000 1.160 222 S CA -0.797 57.362 58.200 -0.068 0.000 0.933 222 S CB 0.522 63.693 63.200 -0.049 0.000 1.100 222 S HN 0.065 nan 8.310 nan 0.000 0.468 223 I N 4.943 125.434 120.570 -0.132 0.000 2.406 223 I HA 0.528 4.696 4.170 -0.003 0.000 0.290 223 I C -0.726 175.293 176.117 -0.163 0.000 0.999 223 I CA -0.639 60.571 61.300 -0.151 0.000 1.124 223 I CB 1.757 39.629 38.000 -0.213 0.000 1.289 223 I HN 0.548 nan 8.210 nan 0.000 0.441 224 I N 6.832 127.305 120.570 -0.162 0.000 2.362 224 I HA 0.306 4.475 4.170 -0.003 0.000 0.289 224 I C -0.816 175.235 176.117 -0.110 0.000 0.994 224 I CA -0.769 60.436 61.300 -0.158 0.000 1.158 224 I CB 1.843 39.688 38.000 -0.259 0.000 1.315 224 I HN 0.323 nan 8.210 nan 0.000 0.451 225 L N 8.055 129.239 121.223 -0.065 0.000 2.272 225 L HA 0.540 4.879 4.340 -0.003 0.000 0.289 225 L C -1.089 175.766 176.870 -0.025 0.000 1.032 225 L CA -0.158 54.669 54.840 -0.022 0.000 0.810 225 L CB 1.065 43.142 42.059 0.031 0.000 1.205 225 L HN 0.427 nan 8.230 nan 0.000 0.422 226 L N 5.475 126.680 121.223 -0.030 0.000 2.322 226 L HA 0.553 4.891 4.340 -0.003 0.000 0.279 226 L C -0.165 176.707 176.870 0.005 0.000 1.036 226 L CA -0.006 54.831 54.840 -0.006 0.000 0.807 226 L CB 1.346 43.403 42.059 -0.002 0.000 1.226 226 L HN 0.680 nan 8.230 nan 0.000 0.433 227 N N 3.239 121.956 118.700 0.029 0.000 2.461 227 N HA 0.201 4.939 4.740 -0.003 0.000 0.284 227 N C -0.889 174.657 175.510 0.058 0.000 1.049 227 N CA -0.467 52.611 53.050 0.048 0.000 0.889 227 N CB 1.217 39.733 38.487 0.049 0.000 1.365 227 N HN 0.493 nan 8.380 nan 0.000 0.499 228 K N 2.483 122.924 120.400 0.068 0.000 3.177 228 K HA -0.257 4.062 4.320 -0.003 0.000 0.266 228 K C 0.758 177.398 176.600 0.067 0.000 0.937 228 K CA 0.919 57.242 56.287 0.061 0.000 0.702 228 K CB -1.584 30.942 32.500 0.043 0.000 1.365 228 K HN 0.989 nan 8.250 nan 0.000 0.466 229 G N -0.621 108.226 108.800 0.079 0.000 2.234 229 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.235 229 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.235 229 G C -0.053 174.902 174.900 0.092 0.000 0.997 229 G CA 0.492 45.649 45.100 0.095 0.000 0.623 229 G HN 0.319 nan 8.290 nan 0.000 0.514 230 K N 0.464 120.908 120.400 0.074 0.000 2.159 230 K HA 0.670 4.988 4.320 -0.003 0.000 0.266 230 K C 0.482 177.117 176.600 0.058 0.000 0.975 230 K CA -0.750 55.580 56.287 0.071 0.000 0.865 230 K CB 1.675 34.212 32.500 0.060 0.000 1.087 230 K HN 0.211 nan 8.250 nan 0.000 0.446 231 I N 4.404 125.012 120.570 0.064 0.000 2.494 231 I HA -0.085 4.083 4.170 -0.003 0.000 0.289 231 I C 1.307 177.447 176.117 0.038 0.000 1.106 231 I CA 0.033 61.360 61.300 0.045 0.000 1.369 231 I CB 0.507 38.546 38.000 0.066 0.000 1.410 231 I HN 0.556 nan 8.210 nan 0.000 0.523 232 V N 2.380 122.308 119.914 0.025 0.000 3.307 232 V HA 0.281 4.400 4.120 -0.003 0.000 0.253 232 V C 0.552 176.654 176.094 0.014 0.000 1.149 232 V CA 0.565 62.879 62.300 0.024 0.000 1.112 232 V CB -0.326 31.514 31.823 0.028 0.000 0.777 232 V HN 0.752 nan 8.190 nan 0.000 0.464 233 E N -0.004 120.196 120.200 -0.000 0.000 2.390 233 E HA 0.684 5.032 4.350 -0.003 0.000 0.277 233 E C -1.326 175.245 176.600 -0.049 0.000 0.939 233 E CA -0.809 55.578 56.400 -0.021 0.000 0.769 233 E CB 2.766 32.454 29.700 -0.020 0.000 1.251 233 E HN 0.244 nan 8.360 nan 0.000 0.450 234 K N 0.781 121.141 120.400 -0.066 0.000 2.550 234 K HA 0.665 4.983 4.320 -0.003 0.000 0.252 234 K C -1.040 175.499 176.600 -0.102 0.000 0.943 234 K CA -0.342 55.896 56.287 -0.081 0.000 0.806 234 K CB 1.889 34.371 32.500 -0.031 0.000 1.289 234 K HN 0.734 nan 8.250 nan 0.000 0.435 235 G N 0.703 109.418 108.800 -0.142 0.000 2.336 235 G HA2 0.152 4.110 3.960 -0.003 0.000 0.286 235 G HA3 0.152 4.110 3.960 -0.003 0.000 0.286 235 G C -0.891 173.907 174.900 -0.170 0.000 1.269 235 G CA -0.232 44.789 45.100 -0.131 0.000 0.873 235 G HN 0.615 nan 8.290 nan 0.000 0.494 236 T N -2.997 111.467 114.554 -0.151 0.000 2.881 236 T HA 0.437 4.785 4.350 -0.003 0.000 0.278 236 T C 1.314 175.886 174.700 -0.214 0.000 0.982 236 T CA 0.891 62.909 62.100 -0.137 0.000 0.989 236 T CB 1.485 70.308 68.868 -0.076 0.000 1.058 236 T HN 0.873 nan 8.240 nan 0.000 0.529 237 H N 0.827 119.732 119.070 -0.276 0.000 2.289 237 H HA -0.088 4.466 4.556 -0.003 0.000 0.294 237 H C 2.138 177.311 175.328 -0.258 0.000 1.095 237 H CA 2.435 58.294 56.048 -0.315 0.000 1.256 237 H CB -0.071 29.558 29.762 -0.221 0.000 1.359 237 H HN 0.656 nan 8.280 nan 0.000 0.487 238 K N -0.332 119.939 120.400 -0.216 0.000 2.009 238 K HA -0.156 4.163 4.320 -0.003 0.000 0.210 238 K C 1.931 178.403 176.600 -0.212 0.000 1.049 238 K CA 1.698 57.855 56.287 -0.216 0.000 0.929 238 K CB -0.128 32.318 32.500 -0.089 0.000 0.714 238 K HN 0.445 nan 8.250 nan 0.000 0.440 239 D N 0.924 121.220 120.400 -0.173 0.000 2.117 239 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 239 D C 1.976 178.171 176.300 -0.176 0.000 0.987 239 D CA 0.930 54.842 54.000 -0.147 0.000 0.829 239 D CB -0.222 40.507 40.800 -0.119 0.000 0.961 239 D HN 0.152 nan 8.370 nan 0.000 0.460 240 L N 0.239 121.300 121.223 -0.269 0.000 2.093 240 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 240 L C 2.526 179.331 176.870 -0.107 0.000 1.085 240 L CA 0.528 55.209 54.840 -0.265 0.000 0.755 240 L CB -0.296 41.367 42.059 -0.659 0.000 0.904 240 L HN 0.068 nan 8.230 nan 0.000 0.435 241 L N -0.102 121.014 121.223 -0.179 0.000 2.005 241 L HA -0.243 4.095 4.340 -0.003 0.000 0.207 241 L C 2.694 179.511 176.870 -0.088 0.000 1.072 241 L CA 1.389 56.143 54.840 -0.143 0.000 0.744 241 L CB -0.524 41.336 42.059 -0.331 0.000 0.895 241 L HN 0.247 nan 8.230 nan 0.000 0.433 242 K N 0.337 120.674 120.400 -0.105 0.000 2.113 242 K HA -0.252 4.066 4.320 -0.003 0.000 0.208 242 K C 2.126 178.700 176.600 -0.043 0.000 1.047 242 K CA 1.400 57.647 56.287 -0.067 0.000 0.928 242 K CB -0.124 32.332 32.500 -0.073 0.000 0.716 242 K HN 0.072 nan 8.250 nan 0.000 0.446 243 L N 1.963 123.157 121.223 -0.047 0.000 2.191 243 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 243 L C 0.598 177.465 176.870 -0.005 0.000 1.103 243 L CA 1.703 56.527 54.840 -0.026 0.000 0.769 243 L CB -0.687 41.353 42.059 -0.032 0.000 0.908 243 L HN 0.458 nan 8.230 nan 0.000 0.438 244 N N -1.299 117.402 118.700 0.002 0.000 2.735 244 N HA -0.171 4.567 4.740 -0.003 0.000 0.248 244 N C 0.628 176.158 175.510 0.032 0.000 1.083 244 N CA 0.371 53.433 53.050 0.020 0.000 0.703 244 N CB -0.978 37.516 38.487 0.012 0.000 1.005 244 N HN 0.625 nan 8.380 nan 0.000 0.550 245 G N 0.033 108.860 108.800 0.045 0.000 3.075 245 G HA2 0.230 4.189 3.960 -0.003 0.000 0.156 245 G HA3 0.230 4.189 3.960 -0.003 0.000 0.156 245 G C 0.622 175.563 174.900 0.069 0.000 1.403 245 G CA 0.226 45.356 45.100 0.049 0.000 1.033 245 G HN 0.352 nan 8.290 nan 0.000 0.589 246 E N -1.020 119.224 120.200 0.074 0.000 2.106 246 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 246 E C 1.966 178.628 176.600 0.103 0.000 0.984 246 E CA 0.837 57.282 56.400 0.075 0.000 0.806 246 E CB -0.163 29.569 29.700 0.054 0.000 0.750 246 E HN 0.472 nan 8.360 nan 0.000 0.458 247 Y N 1.134 121.433 120.300 -0.002 0.000 2.293 247 Y HA -0.166 4.382 4.550 -0.002 0.000 0.291 247 Y C 2.154 178.097 175.900 0.071 0.000 1.137 247 Y CA 1.216 59.326 58.100 0.017 0.000 1.202 247 Y CB -0.095 38.355 38.460 -0.018 0.000 0.990 247 Y HN -0.005 nan 8.280 nan 0.000 0.537 248 A N 0.215 123.137 122.820 0.169 0.000 1.873 248 A HA -0.177 4.142 4.320 -0.003 0.000 0.215 248 A C 2.234 179.872 177.584 0.089 0.000 1.186 248 A CA 1.584 53.685 52.037 0.108 0.000 0.616 248 A CB -0.875 18.175 19.000 0.083 0.000 0.823 248 A HN 0.586 nan 8.150 nan 0.000 0.442 249 E N -0.243 119.998 120.200 0.068 0.000 2.033 249 E HA -0.257 4.091 4.350 -0.003 0.000 0.199 249 E C 2.120 178.742 176.600 0.037 0.000 1.011 249 E CA 1.919 58.352 56.400 0.055 0.000 0.815 249 E CB -0.277 29.458 29.700 0.059 0.000 0.755 249 E HN 0.654 nan 8.360 nan 0.000 0.451 250 M N -0.151 119.455 119.600 0.009 0.000 2.082 250 M HA -0.231 4.248 4.480 -0.003 0.000 0.258 250 M C 2.388 178.649 176.300 -0.065 0.000 1.069 250 M CA 1.795 57.077 55.300 -0.030 0.000 1.102 250 M CB -0.807 31.731 32.600 -0.102 0.000 1.336 250 M HN 0.440 nan 8.290 nan 0.000 0.404 251 W N 2.071 123.197 121.300 -0.290 0.000 2.338 251 W HA -0.233 4.426 4.660 -0.002 0.000 0.304 251 W C 1.725 178.172 176.519 -0.120 0.000 1.212 251 W CA 1.732 58.916 57.345 -0.268 0.000 1.264 251 W CB -0.569 28.677 29.460 -0.357 0.000 1.142 251 W HN 0.337 nan 8.180 nan 0.000 0.512 252 N N 0.173 118.907 118.700 0.057 0.000 2.270 252 N HA -0.146 4.593 4.740 -0.003 0.000 0.181 252 N C 1.871 177.335 175.510 -0.076 0.000 1.016 252 N CA 1.693 54.743 53.050 0.000 0.000 0.870 252 N CB -0.760 37.774 38.487 0.078 0.000 0.979 252 N HN 0.279 nan 8.380 nan 0.000 0.431 253 M N 0.674 120.235 119.600 -0.065 0.000 2.132 253 M HA -0.117 4.362 4.480 -0.003 0.000 0.263 253 M C 1.701 177.928 176.300 -0.123 0.000 1.065 253 M CA 1.372 56.632 55.300 -0.067 0.000 1.122 253 M CB -0.339 32.243 32.600 -0.030 0.000 1.365 253 M HN 0.144 nan 8.290 nan 0.000 0.411 254 Q N -1.183 118.499 119.800 -0.196 0.000 2.378 254 Q HA -0.040 4.298 4.340 -0.003 0.000 0.205 254 Q C 2.028 177.833 176.000 -0.326 0.000 0.954 254 Q CA 0.863 56.515 55.803 -0.251 0.000 0.901 254 Q CB 0.127 28.681 28.738 -0.307 0.000 0.981 254 Q HN 0.347 nan 8.270 nan 0.000 0.483 255 S N -0.743 114.727 115.700 -0.383 0.000 2.439 255 S HA 0.154 4.623 4.470 -0.003 0.000 0.224 255 S C 0.822 175.317 174.600 -0.175 0.000 1.029 255 S CA 0.639 58.633 58.200 -0.343 0.000 0.946 255 S CB -0.111 62.853 63.200 -0.393 0.000 0.797 255 S HN 0.609 nan 8.310 nan 0.000 0.504 256 G N 0.000 108.721 108.800 -0.131 0.000 5.446 256 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 256 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 256 G CA 0.000 45.055 45.100 -0.076 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925