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 3gei_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDLHLPVPGH PIAAIATPVG VGALAIVRIS GAGVLDLADR VFRKVHGSGK DATA SEQUENCE LAEAAGYTAH FGRLYDGEEM VDEVIALVFR APRSFTAEQM VEFTCHGGPV DATA SEQUENCE VVGRVLRLML DNGCRLAEPG EFTRRAFLNG RIDLLQAEAI GEMIHARTES DATA SEQUENCE AYRTAVSQMK GDLSVRLGGL REQLIRSCAL IELELDFSEE DVEFQSRDEL DATA SEQUENCE TMQIETLRSE VNRLIDSYQH GRIVSEGVST VIAGKPNAGK STLLNTLLXX DATA SEQUENCE XXXXXXXXXX XXXXXXEECF IHDKTMFRLT DXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XMKMAEADLI LYLLDLGTER LDDELTEIRE LKAAHPAAKF LTVANKLDRA DATA SEQUENCE ANADALIRAI ADGTGTEVIG ISALNGDGID TLKQHMGDLV KXXXXXXXXS DATA SEQUENCE VLVTSLRHYE ALRNASDALQ NALELIAHES ETELIAFELR AALDYVGQIT DATA SEQUENCE GKVVNEEVLN TIFDKFCIGK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.569 174.600 -0.052 0.000 1.055 4 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 4 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 5 D N 2.948 123.299 120.400 -0.081 0.000 2.317 5 D HA 0.479 5.119 4.640 0.000 0.000 0.234 5 D C 0.328 176.496 176.300 -0.220 0.000 1.112 5 D CA -0.115 53.803 54.000 -0.136 0.000 0.840 5 D CB 1.183 41.895 40.800 -0.146 0.000 1.078 5 D HN 0.497 nan 8.370 nan 0.000 0.486 6 L N 2.441 123.541 121.223 -0.206 0.000 3.291 6 L HA 0.250 4.590 4.340 0.000 0.000 0.307 6 L C -0.482 176.314 176.870 -0.124 0.000 1.303 6 L CA -0.703 54.024 54.840 -0.188 0.000 0.949 6 L CB -0.455 41.577 42.059 -0.046 0.000 1.375 6 L HN 0.528 nan 8.230 nan 0.000 0.596 7 H N -0.741 118.326 119.070 -0.005 0.000 2.604 7 H HA -0.160 4.395 4.556 -0.001 0.000 0.321 7 H C -0.082 175.238 175.328 -0.013 0.000 1.132 7 H CA -0.111 55.930 56.048 -0.010 0.000 1.129 7 H CB -1.090 28.666 29.762 -0.011 0.000 1.526 7 H HN 0.143 nan 8.280 nan 0.000 0.415 8 L N 2.254 123.499 121.223 0.038 0.000 2.367 8 L HA 0.212 4.552 4.340 0.000 0.000 0.275 8 L C -1.046 175.833 176.870 0.014 0.000 1.129 8 L CA -1.576 53.277 54.840 0.021 0.000 0.839 8 L CB -0.053 42.006 42.059 -0.000 0.000 1.133 8 L HN 0.232 nan 8.230 nan 0.000 0.453 9 P HA 0.024 nan 4.420 nan 0.000 0.264 9 P C -0.401 176.887 177.300 -0.019 0.000 1.193 9 P CA -0.350 62.740 63.100 -0.015 0.000 0.763 9 P CB 0.259 31.938 31.700 -0.036 0.000 0.810 10 V N 3.111 123.014 119.914 -0.019 0.000 2.452 10 V HA 0.090 4.210 4.120 0.000 0.000 0.286 10 V C -1.568 174.509 176.094 -0.027 0.000 0.995 10 V CA -1.388 60.900 62.300 -0.020 0.000 1.116 10 V CB -1.003 30.811 31.823 -0.016 0.000 0.954 10 V HN 0.520 nan 8.190 nan 0.000 0.473 11 P HA 0.357 nan 4.420 nan 0.000 0.275 11 P C 0.485 177.766 177.300 -0.031 0.000 1.227 11 P CA 0.251 63.332 63.100 -0.032 0.000 0.781 11 P CB 1.213 32.896 31.700 -0.029 0.000 0.906 12 G N 1.260 110.039 108.800 -0.035 0.000 2.621 12 G HA2 0.068 4.028 3.960 0.000 0.000 0.271 12 G HA3 0.068 4.028 3.960 0.000 0.000 0.271 12 G C -0.204 174.700 174.900 0.005 0.000 1.236 12 G CA -0.329 44.762 45.100 -0.015 0.000 0.958 12 G HN 0.697 nan 8.290 nan 0.000 0.512 13 H N 1.017 120.056 119.070 -0.051 0.000 3.001 13 H HA 0.041 4.597 4.556 0.000 0.000 0.334 13 H C -1.732 173.569 175.328 -0.046 0.000 1.034 13 H CA -0.725 55.299 56.048 -0.040 0.000 1.420 13 H CB 0.967 30.707 29.762 -0.037 0.000 1.405 13 H HN 0.108 nan 8.280 nan 0.000 0.593 14 P HA 0.007 nan 4.420 nan 0.000 0.262 14 P C -0.206 177.154 177.300 0.100 0.000 1.199 14 P CA 0.500 63.571 63.100 -0.048 0.000 0.763 14 P CB 0.045 31.676 31.700 -0.115 0.000 0.790 15 I N 0.354 120.948 120.570 0.040 0.000 2.797 15 I HA 0.909 5.079 4.170 0.000 0.000 0.307 15 I C -0.730 175.452 176.117 0.108 0.000 1.033 15 I CA -1.454 59.858 61.300 0.021 0.000 1.071 15 I CB 2.500 40.398 38.000 -0.170 0.000 1.255 15 I HN 0.262 nan 8.210 nan 0.000 0.445 16 A N 3.045 125.956 122.820 0.152 0.000 2.486 16 A HA 1.003 5.324 4.320 0.000 0.000 0.300 16 A C -0.881 176.859 177.584 0.260 0.000 1.048 16 A CA -0.207 51.976 52.037 0.244 0.000 0.696 16 A CB 1.670 20.781 19.000 0.185 0.000 1.278 16 A HN 1.542 nan 8.150 nan 0.000 0.405 17 A N 1.018 124.017 122.820 0.298 0.000 2.601 17 A HA 0.691 5.012 4.320 0.000 0.000 0.291 17 A C -1.218 176.444 177.584 0.131 0.000 1.075 17 A CA -0.522 51.652 52.037 0.229 0.000 0.671 17 A CB 0.507 19.711 19.000 0.340 0.000 1.277 17 A HN 0.873 nan 8.150 nan 0.000 0.417 18 I N 1.645 122.268 120.570 0.089 0.000 2.396 18 I HA 0.353 4.523 4.170 0.000 0.000 0.289 18 I C 1.308 177.426 176.117 0.001 0.000 1.056 18 I CA 0.106 61.432 61.300 0.044 0.000 1.365 18 I CB 1.645 39.670 38.000 0.042 0.000 1.407 18 I HN 0.806 nan 8.210 nan 0.000 0.509 19 A N 4.497 127.287 122.820 -0.050 0.000 2.095 19 A HA 0.066 4.386 4.320 0.000 0.000 0.212 19 A C 1.124 178.652 177.584 -0.093 0.000 1.162 19 A CA 0.525 52.492 52.037 -0.117 0.000 0.753 19 A CB -0.246 18.636 19.000 -0.198 0.000 0.840 19 A HN 0.711 nan 8.150 nan 0.000 0.468 20 T N -1.321 113.198 114.554 -0.057 0.000 2.918 20 T HA 0.562 4.912 4.350 0.000 0.000 0.283 20 T C -2.610 172.068 174.700 -0.037 0.000 1.001 20 T CA -1.900 60.169 62.100 -0.051 0.000 1.041 20 T CB 0.739 69.587 68.868 -0.033 0.000 1.028 20 T HN -0.005 nan 8.240 nan 0.000 0.511 21 P HA 0.225 nan 4.420 nan 0.000 0.270 21 P C -0.307 176.986 177.300 -0.012 0.000 1.227 21 P CA -0.652 62.429 63.100 -0.032 0.000 0.788 21 P CB 0.100 31.776 31.700 -0.039 0.000 0.926 22 V N -1.297 118.615 119.914 -0.003 0.000 2.583 22 V HA 0.812 4.933 4.120 0.000 0.000 0.287 22 V C 0.562 176.659 176.094 0.004 0.000 1.051 22 V CA 0.311 62.614 62.300 0.006 0.000 1.010 22 V CB 0.101 31.932 31.823 0.013 0.000 0.988 22 V HN 1.011 nan 8.190 nan 0.000 0.478 23 G N 2.505 111.309 108.800 0.007 0.000 2.346 23 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 23 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 23 G C -0.833 174.072 174.900 0.009 0.000 1.294 23 G CA -0.316 44.788 45.100 0.006 0.000 0.962 23 G HN 1.953 nan 8.290 nan 0.000 0.508 24 V N -1.277 118.642 119.914 0.008 0.000 2.539 24 V HA 1.001 5.122 4.120 0.000 0.000 0.292 24 V C 0.779 176.881 176.094 0.012 0.000 1.045 24 V CA 0.540 62.847 62.300 0.012 0.000 0.945 24 V CB 0.881 32.710 31.823 0.010 0.000 0.993 24 V HN 2.536 nan 8.190 nan 0.000 0.464 25 G N 1.294 110.107 108.800 0.021 0.000 2.506 25 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 25 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 25 G C 0.258 175.182 174.900 0.040 0.000 1.425 25 G CA -0.068 45.045 45.100 0.022 0.000 0.788 25 G HN 1.141 nan 8.290 nan 0.000 0.490 26 A N -0.851 121.993 122.820 0.040 0.000 1.908 26 A HA 0.376 4.696 4.320 0.000 0.000 0.218 26 A C 1.007 178.637 177.584 0.078 0.000 1.181 26 A CA 1.294 53.370 52.037 0.064 0.000 0.627 26 A CB -0.531 18.498 19.000 0.049 0.000 0.818 26 A HN 0.735 nan 8.150 nan 0.000 0.445 27 L N -3.048 118.200 121.223 0.042 0.000 2.376 27 L HA 0.761 5.102 4.340 0.000 0.000 0.258 27 L C -0.390 176.491 176.870 0.019 0.000 1.013 27 L CA -0.584 54.270 54.840 0.023 0.000 0.822 27 L CB 2.265 44.326 42.059 0.003 0.000 1.388 27 L HN 0.175 nan 8.230 nan 0.000 0.413 28 A N 1.613 124.444 122.820 0.018 0.000 2.539 28 A HA 0.892 5.213 4.320 0.000 0.000 0.296 28 A C -1.299 176.296 177.584 0.020 0.000 1.073 28 A CA -0.447 51.599 52.037 0.016 0.000 0.700 28 A CB 1.562 20.578 19.000 0.026 0.000 1.296 28 A HN 0.594 nan 8.150 nan 0.000 0.405 29 I N 1.307 121.882 120.570 0.009 0.000 2.406 29 I HA 0.460 4.630 4.170 0.000 0.000 0.290 29 I C -0.783 175.350 176.117 0.027 0.000 0.999 29 I CA -0.934 60.375 61.300 0.016 0.000 1.124 29 I CB 1.922 39.908 38.000 -0.024 0.000 1.289 29 I HN 0.284 nan 8.210 nan 0.000 0.441 30 V N 6.841 126.807 119.914 0.086 0.000 2.398 30 V HA 0.500 4.620 4.120 0.000 0.000 0.286 30 V C -0.044 176.126 176.094 0.127 0.000 1.026 30 V CA -0.556 61.812 62.300 0.114 0.000 0.868 30 V CB 1.647 33.570 31.823 0.166 0.000 0.982 30 V HN 0.814 nan 8.190 nan 0.000 0.443 31 R N 5.980 126.510 120.500 0.049 0.000 2.740 31 R HA 0.886 5.226 4.340 0.000 0.000 0.282 31 R C -1.066 175.338 176.300 0.174 0.000 0.969 31 R CA -0.762 55.343 56.100 0.008 0.000 0.918 31 R CB 2.102 32.286 30.300 -0.192 0.000 1.175 31 R HN 0.694 nan 8.270 nan 0.000 0.464 32 I N -1.122 119.560 120.570 0.187 0.000 2.730 32 I HA 0.708 4.878 4.170 0.000 0.000 0.298 32 I C -1.000 175.262 176.117 0.243 0.000 1.089 32 I CA -0.863 60.600 61.300 0.272 0.000 1.041 32 I CB 2.517 40.649 38.000 0.220 0.000 1.235 32 I HN 0.691 nan 8.210 nan 0.000 0.423 33 S N 2.752 118.592 115.700 0.234 0.000 2.537 33 S HA 0.972 5.443 4.470 0.000 0.000 0.270 33 S C -0.439 174.182 174.600 0.035 0.000 1.142 33 S CA 0.341 58.630 58.200 0.147 0.000 0.870 33 S CB 1.738 65.085 63.200 0.245 0.000 1.112 33 S HN 1.699 nan 8.310 nan 0.000 0.466 34 G N 1.605 110.411 108.800 0.010 0.000 2.260 34 G HA2 0.472 4.432 3.960 0.000 0.000 0.250 34 G HA3 0.472 4.432 3.960 0.000 0.000 0.250 34 G C -0.629 174.251 174.900 -0.034 0.000 1.340 34 G CA -0.109 44.975 45.100 -0.027 0.000 1.056 34 G HN 1.524 nan 8.290 nan 0.000 0.471 35 A N -0.359 122.423 122.820 -0.064 0.000 2.320 35 A HA 0.702 5.022 4.320 0.000 0.000 0.287 35 A C 1.517 179.065 177.584 -0.061 0.000 1.181 35 A CA 1.277 53.277 52.037 -0.061 0.000 0.831 35 A CB 0.059 19.014 19.000 -0.074 0.000 1.102 35 A HN 2.812 nan 8.150 nan 0.000 0.513 36 G N 1.856 110.634 108.800 -0.036 0.000 2.305 36 G HA2 -0.203 3.757 3.960 0.000 0.000 0.287 36 G HA3 -0.203 3.757 3.960 0.000 0.000 0.287 36 G C 0.724 175.616 174.900 -0.014 0.000 1.036 36 G CA 0.395 45.480 45.100 -0.025 0.000 0.887 36 G HN 1.061 nan 8.290 nan 0.000 0.505 37 V N 0.007 119.918 119.914 -0.006 0.000 2.358 37 V HA -0.176 3.944 4.120 0.000 0.000 0.246 37 V C 2.802 178.915 176.094 0.031 0.000 1.047 37 V CA 2.528 64.839 62.300 0.017 0.000 1.035 37 V CB -0.330 31.508 31.823 0.026 0.000 0.658 37 V HN 0.633 nan 8.190 nan 0.000 0.452 38 L N -1.518 119.711 121.223 0.009 0.000 2.291 38 L HA 0.047 4.387 4.340 0.000 0.000 0.214 38 L C 1.799 178.682 176.870 0.023 0.000 1.120 38 L CA 1.443 56.285 54.840 0.003 0.000 0.799 38 L CB -1.280 40.758 42.059 -0.035 0.000 0.925 38 L HN 0.129 nan 8.230 nan 0.000 0.446 39 D N 0.479 120.890 120.400 0.019 0.000 2.144 39 D HA -0.144 4.496 4.640 0.000 0.000 0.200 39 D C 2.249 178.574 176.300 0.042 0.000 0.978 39 D CA 1.259 55.273 54.000 0.023 0.000 0.833 39 D CB -0.005 40.801 40.800 0.009 0.000 0.961 39 D HN 0.427 nan 8.370 nan 0.000 0.470 40 L N 0.236 121.487 121.223 0.047 0.000 2.056 40 L HA -0.100 4.240 4.340 0.000 0.000 0.207 40 L C 2.184 179.119 176.870 0.109 0.000 1.078 40 L CA 1.437 56.315 54.840 0.064 0.000 0.749 40 L CB -0.166 41.927 42.059 0.057 0.000 0.901 40 L HN -0.055 nan 8.230 nan 0.000 0.433 41 A N -0.565 122.346 122.820 0.152 0.000 1.902 41 A HA -0.259 4.061 4.320 0.000 0.000 0.217 41 A C 1.912 179.633 177.584 0.228 0.000 1.181 41 A CA 1.900 54.096 52.037 0.265 0.000 0.623 41 A CB -0.774 18.412 19.000 0.311 0.000 0.818 41 A HN 0.499 nan 8.150 nan 0.000 0.443 42 D N -0.516 119.977 120.400 0.154 0.000 2.228 42 D HA -0.118 4.522 4.640 0.000 0.000 0.203 42 D C 1.966 178.339 176.300 0.123 0.000 0.988 42 D CA 0.882 54.969 54.000 0.146 0.000 0.864 42 D CB -0.205 40.644 40.800 0.081 0.000 0.928 42 D HN 0.455 nan 8.370 nan 0.000 0.469 43 R N -0.404 120.155 120.500 0.098 0.000 2.299 43 R HA 0.011 4.351 4.340 0.000 0.000 0.197 43 R C 1.679 178.021 176.300 0.070 0.000 0.971 43 R CA 0.402 56.542 56.100 0.067 0.000 1.030 43 R CB 0.570 30.899 30.300 0.048 0.000 0.932 43 R HN 0.208 nan 8.270 nan 0.000 0.477 44 V N -4.120 115.855 119.914 0.101 0.000 3.562 44 V HA 0.283 4.403 4.120 0.000 0.000 0.270 44 V C 0.068 176.240 176.094 0.131 0.000 1.418 44 V CA -0.300 62.050 62.300 0.082 0.000 1.033 44 V CB -0.030 31.801 31.823 0.013 0.000 0.820 44 V HN -0.040 nan 8.190 nan 0.000 0.441 45 F N 2.817 122.781 119.950 0.022 0.000 2.415 45 F HA 0.713 5.240 4.527 0.000 0.000 0.348 45 F C 0.360 176.198 175.800 0.063 0.000 1.119 45 F CA -0.939 57.088 58.000 0.044 0.000 1.069 45 F CB 1.121 40.193 39.000 0.119 0.000 1.124 45 F HN -0.099 nan 8.300 nan 0.000 0.472 46 R N 5.633 125.782 120.500 -0.585 0.000 2.288 46 R HA 0.233 4.573 4.340 0.000 0.000 0.326 46 R C -0.599 175.271 176.300 -0.716 0.000 0.959 46 R CA -0.947 54.884 56.100 -0.448 0.000 0.834 46 R CB 1.551 31.733 30.300 -0.198 0.000 1.157 46 R HN 0.628 nan 8.270 nan 0.000 0.470 47 K N 1.811 121.954 120.400 -0.429 0.000 2.350 47 K HA 0.001 4.321 4.320 0.000 0.000 0.279 47 K C 1.207 177.765 176.600 -0.070 0.000 1.027 47 K CA -0.123 56.071 56.287 -0.155 0.000 0.969 47 K CB 1.297 33.877 32.500 0.134 0.000 0.954 47 K HN 0.335 nan 8.250 nan 0.000 0.474 48 V N 4.640 124.555 119.914 0.001 0.000 2.261 48 V HA -0.245 3.875 4.120 0.000 0.000 0.246 48 V C 1.329 177.396 176.094 -0.045 0.000 1.047 48 V CA 1.953 64.231 62.300 -0.036 0.000 1.015 48 V CB -0.443 31.374 31.823 -0.009 0.000 0.642 48 V HN 0.901 nan 8.190 nan 0.000 0.446 49 H N -0.172 118.940 119.070 0.069 0.000 2.480 49 H HA 0.247 4.803 4.556 0.000 0.000 0.305 49 H C 1.668 177.016 175.328 0.033 0.000 1.035 49 H CA 2.043 58.125 56.048 0.056 0.000 1.221 49 H CB -0.919 28.884 29.762 0.069 0.000 1.449 49 H HN 0.526 nan 8.280 nan 0.000 0.597 50 G N -1.289 107.627 108.800 0.193 0.000 3.226 50 G HA2 0.261 4.221 3.960 0.000 0.000 0.190 50 G HA3 0.261 4.221 3.960 0.000 0.000 0.190 50 G C -0.263 174.677 174.900 0.066 0.000 1.988 50 G CA 0.246 45.406 45.100 0.098 0.000 0.859 50 G HN 0.509 nan 8.290 nan 0.000 0.631 51 S N -0.849 114.888 115.700 0.062 0.000 2.584 51 S HA 0.379 4.849 4.470 0.000 0.000 0.189 51 S C 0.266 174.897 174.600 0.052 0.000 0.869 51 S CA 0.174 58.401 58.200 0.046 0.000 1.097 51 S CB 0.301 63.514 63.200 0.021 0.000 1.677 51 S HN 0.946 nan 8.310 nan 0.000 0.460 52 G N 2.500 111.345 108.800 0.073 0.000 2.469 52 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 52 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 52 G C 0.233 175.154 174.900 0.035 0.000 0.982 52 G CA -0.251 44.887 45.100 0.063 0.000 1.401 52 G HN 0.355 nan 8.290 nan 0.000 0.453 53 K N 2.209 122.622 120.400 0.021 0.000 2.484 53 K HA -0.013 4.307 4.320 0.000 0.000 0.280 53 K C 1.175 177.750 176.600 -0.042 0.000 1.013 53 K CA -0.473 55.820 56.287 0.009 0.000 1.029 53 K CB 1.464 33.971 32.500 0.012 0.000 0.902 53 K HN 0.299 nan 8.250 nan 0.000 0.481 54 L N 3.613 124.802 121.223 -0.056 0.000 2.131 54 L HA -0.174 4.166 4.340 0.000 0.000 0.210 54 L C 2.076 178.881 176.870 -0.109 0.000 1.092 54 L CA 1.858 56.597 54.840 -0.169 0.000 0.759 54 L CB -0.659 41.324 42.059 -0.127 0.000 0.903 54 L HN 0.832 nan 8.230 nan 0.000 0.435 55 A N -0.216 122.577 122.820 -0.046 0.000 1.898 55 A HA -0.191 4.129 4.320 0.000 0.000 0.216 55 A C 1.875 179.445 177.584 -0.022 0.000 1.181 55 A CA 1.497 53.517 52.037 -0.027 0.000 0.620 55 A CB -0.570 18.425 19.000 -0.008 0.000 0.819 55 A HN 0.658 nan 8.150 nan 0.000 0.442 56 E N -0.092 120.098 120.200 -0.017 0.000 2.368 56 E HA 0.508 4.858 4.350 0.000 0.000 0.188 56 E C 0.385 176.987 176.600 0.004 0.000 1.061 56 E CA 0.068 56.466 56.400 -0.004 0.000 0.933 56 E CB -0.143 29.558 29.700 0.003 0.000 1.091 56 E HN 0.456 nan 8.360 nan 0.000 0.458 57 A N 1.086 123.901 122.820 -0.008 0.000 2.279 57 A HA 0.676 4.996 4.320 0.000 0.000 0.303 57 A C 0.286 177.895 177.584 0.041 0.000 1.108 57 A CA -0.196 51.862 52.037 0.034 0.000 0.830 57 A CB 0.886 19.900 19.000 0.022 0.000 1.106 57 A HN 0.381 nan 8.150 nan 0.000 0.493 58 A N 0.385 123.243 122.820 0.064 0.000 2.313 58 A HA 0.592 4.912 4.320 0.000 0.000 0.261 58 A C 0.876 178.473 177.584 0.023 0.000 1.090 58 A CA 0.169 52.233 52.037 0.044 0.000 0.807 58 A CB -0.245 18.782 19.000 0.046 0.000 1.055 58 A HN 1.740 nan 8.150 nan 0.000 0.492 59 G N -1.762 107.054 108.800 0.027 0.000 2.527 59 G HA2 0.406 4.367 3.960 0.000 0.000 0.248 59 G HA3 0.406 4.367 3.960 0.000 0.000 0.248 59 G C -0.380 174.537 174.900 0.028 0.000 1.231 59 G CA 0.011 45.096 45.100 -0.023 0.000 0.838 59 G HN 0.926 nan 8.290 nan 0.000 0.570 60 Y N -1.252 118.915 120.300 -0.222 0.000 3.589 60 Y HA -0.262 4.288 4.550 0.000 0.000 0.218 60 Y C 1.362 177.128 175.900 -0.223 0.000 1.234 60 Y CA 1.036 58.974 58.100 -0.269 0.000 1.576 60 Y CB -2.300 36.086 38.460 -0.122 0.000 1.487 60 Y HN 0.841 nan 8.280 nan 0.000 0.616 61 T N -1.883 112.571 114.554 -0.166 0.000 2.812 61 T HA 0.897 5.247 4.350 0.000 0.000 0.282 61 T C 0.044 174.527 174.700 -0.361 0.000 0.990 61 T CA -0.306 61.669 62.100 -0.209 0.000 0.960 61 T CB 1.985 70.761 68.868 -0.154 0.000 0.948 61 T HN 0.657 nan 8.240 nan 0.000 0.438 62 A N 3.264 125.867 122.820 -0.361 0.000 2.316 62 A HA 0.649 4.969 4.320 0.000 0.000 0.284 62 A C -0.198 177.091 177.584 -0.491 0.000 1.115 62 A CA -0.706 51.154 52.037 -0.294 0.000 0.812 62 A CB 0.331 19.256 19.000 -0.125 0.000 1.064 62 A HN 0.985 nan 8.150 nan 0.000 0.489 63 H N 0.961 120.061 119.070 0.049 0.000 2.840 63 H HA 0.287 4.843 4.556 0.000 0.000 0.340 63 H C -1.755 173.792 175.328 0.364 0.000 1.004 63 H CA -0.316 55.846 56.048 0.190 0.000 1.288 63 H CB 1.551 31.407 29.762 0.156 0.000 1.607 63 H HN 0.634 nan 8.280 nan 0.000 0.522 64 F N 2.423 122.579 119.950 0.344 0.000 2.404 64 F HA 0.536 5.063 4.527 0.000 0.000 0.345 64 F C 0.383 176.381 175.800 0.329 0.000 1.110 64 F CA 0.580 58.761 58.000 0.302 0.000 1.130 64 F CB 0.903 40.007 39.000 0.173 0.000 1.129 64 F HN 0.726 nan 8.300 nan 0.000 0.500 65 G N 5.337 113.865 108.800 -0.454 0.000 2.435 65 G HA2 0.479 4.439 3.960 0.000 0.000 0.296 65 G HA3 0.479 4.439 3.960 0.000 0.000 0.296 65 G C -1.749 172.828 174.900 -0.537 0.000 1.240 65 G CA -1.166 43.596 45.100 -0.563 0.000 0.872 65 G HN 0.630 nan 8.290 nan 0.000 0.480 66 R N -0.851 119.338 120.500 -0.518 0.000 2.744 66 R HA 0.639 4.979 4.340 0.000 0.000 0.279 66 R C -0.815 175.329 176.300 -0.260 0.000 0.977 66 R CA -0.689 55.215 56.100 -0.327 0.000 0.906 66 R CB 2.375 32.509 30.300 -0.277 0.000 1.197 66 R HN 0.344 nan 8.270 nan 0.000 0.463 67 L N 3.038 124.131 121.223 -0.216 0.000 2.276 67 L HA 0.421 4.761 4.340 0.000 0.000 0.286 67 L C -0.933 175.772 176.870 -0.275 0.000 1.061 67 L CA -0.385 54.358 54.840 -0.161 0.000 0.807 67 L CB 0.529 42.473 42.059 -0.192 0.000 1.177 67 L HN 0.488 nan 8.230 nan 0.000 0.429 68 Y N 0.803 121.044 120.300 -0.099 0.000 2.393 68 Y HA 0.172 4.722 4.550 0.000 0.000 0.341 68 Y C -0.064 175.801 175.900 -0.058 0.000 0.988 68 Y CA -0.671 57.382 58.100 -0.078 0.000 1.078 68 Y CB 1.857 40.268 38.460 -0.080 0.000 1.203 68 Y HN 0.477 nan 8.280 nan 0.000 0.453 69 D N 2.746 123.203 120.400 0.094 0.000 2.638 69 D HA 0.402 5.042 4.640 0.000 0.000 0.245 69 D C 0.787 177.136 176.300 0.081 0.000 1.176 69 D CA 1.040 55.075 54.000 0.057 0.000 0.996 69 D CB -0.293 40.515 40.800 0.013 0.000 1.012 69 D HN 0.838 nan 8.370 nan 0.000 0.515 70 G N 2.362 111.215 108.800 0.089 0.000 2.609 70 G HA2 -0.370 3.590 3.960 0.000 0.000 0.288 70 G HA3 -0.370 3.590 3.960 0.000 0.000 0.288 70 G C 1.071 176.014 174.900 0.072 0.000 1.211 70 G CA 0.237 45.369 45.100 0.053 0.000 0.963 70 G HN 0.416 nan 8.290 nan 0.000 0.541 71 E N 1.770 122.010 120.200 0.067 0.000 2.170 71 E HA 0.105 4.455 4.350 0.000 0.000 0.191 71 E C 1.395 178.108 176.600 0.190 0.000 0.981 71 E CA 0.720 57.166 56.400 0.075 0.000 0.830 71 E CB -0.024 29.697 29.700 0.035 0.000 0.775 71 E HN 0.680 nan 8.360 nan 0.000 0.470 72 E N 0.872 121.165 120.200 0.154 0.000 2.338 72 E HA 0.124 4.474 4.350 0.000 0.000 0.272 72 E C -0.265 176.359 176.600 0.041 0.000 1.029 72 E CA -0.201 56.255 56.400 0.095 0.000 0.872 72 E CB 0.707 30.424 29.700 0.029 0.000 1.015 72 E HN -0.041 nan 8.360 nan 0.000 0.417 73 M N 4.645 124.160 119.600 -0.142 0.000 2.235 73 M HA 0.092 4.573 4.480 0.000 0.000 0.351 73 M C -0.247 175.869 176.300 -0.307 0.000 1.178 73 M CA -0.257 54.722 55.300 -0.535 0.000 1.143 73 M CB 1.179 33.489 32.600 -0.483 0.000 1.530 73 M HN 0.501 nan 8.290 nan 0.000 0.461 74 V N 1.989 121.700 119.914 -0.337 0.000 2.690 74 V HA 0.248 4.369 4.120 0.000 0.000 0.240 74 V C 0.240 176.248 176.094 -0.143 0.000 1.078 74 V CA 0.756 62.945 62.300 -0.185 0.000 1.102 74 V CB 0.251 31.980 31.823 -0.156 0.000 0.800 74 V HN 0.934 nan 8.190 nan 0.000 0.479 75 D N -1.443 118.855 120.400 -0.171 0.000 2.710 75 D HA 0.210 4.850 4.640 0.000 0.000 0.276 75 D C -1.460 174.778 176.300 -0.104 0.000 1.267 75 D CA -0.552 53.407 54.000 -0.067 0.000 0.772 75 D CB 1.784 42.592 40.800 0.013 0.000 1.299 75 D HN 0.170 nan 8.370 nan 0.000 0.421 76 E N 1.022 121.216 120.200 -0.011 0.000 2.146 76 E HA 0.551 4.901 4.350 0.000 0.000 0.282 76 E C -0.588 175.944 176.600 -0.114 0.000 0.989 76 E CA -0.682 55.660 56.400 -0.097 0.000 0.799 76 E CB 1.067 30.784 29.700 0.028 0.000 1.088 76 E HN 0.326 nan 8.360 nan 0.000 0.397 77 V N 1.586 121.423 119.914 -0.127 0.000 3.102 77 V HA 0.632 4.752 4.120 0.000 0.000 0.312 77 V C -0.638 175.506 176.094 0.083 0.000 1.135 77 V CA -1.030 61.278 62.300 0.015 0.000 1.022 77 V CB 1.601 33.510 31.823 0.143 0.000 1.056 77 V HN 0.535 nan 8.190 nan 0.000 0.436 78 I N 2.527 123.189 120.570 0.154 0.000 2.377 78 I HA 0.777 4.947 4.170 0.000 0.000 0.293 78 I C 0.487 176.675 176.117 0.118 0.000 0.987 78 I CA -0.321 61.097 61.300 0.197 0.000 1.185 78 I CB 1.662 39.770 38.000 0.181 0.000 1.341 78 I HN 0.987 nan 8.210 nan 0.000 0.455 79 A N 6.702 129.534 122.820 0.020 0.000 2.273 79 A HA 0.728 5.048 4.320 0.000 0.000 0.315 79 A C -1.087 176.379 177.584 -0.197 0.000 1.256 79 A CA -0.515 51.384 52.037 -0.231 0.000 0.851 79 A CB 0.754 19.346 19.000 -0.680 0.000 1.172 79 A HN 0.565 nan 8.150 nan 0.000 0.508 80 L N 3.863 124.930 121.223 -0.261 0.000 2.275 80 L HA 0.592 4.932 4.340 0.000 0.000 0.288 80 L C -0.607 176.013 176.870 -0.416 0.000 1.046 80 L CA -0.222 54.433 54.840 -0.309 0.000 0.805 80 L CB 1.575 43.454 42.059 -0.301 0.000 1.193 80 L HN 0.384 nan 8.230 nan 0.000 0.426 81 V N 6.484 126.145 119.914 -0.423 0.000 2.347 81 V HA 0.393 4.513 4.120 0.000 0.000 0.280 81 V C -0.368 175.380 176.094 -0.577 0.000 1.021 81 V CA -0.292 61.800 62.300 -0.347 0.000 0.847 81 V CB 0.846 32.588 31.823 -0.135 0.000 0.990 81 V HN 0.514 nan 8.190 nan 0.000 0.444 82 F N 4.543 124.352 119.950 -0.235 0.000 2.443 82 F HA 0.641 5.168 4.527 0.000 0.000 0.335 82 F C 0.736 176.431 175.800 -0.175 0.000 1.104 82 F CA -0.386 57.432 58.000 -0.303 0.000 1.013 82 F CB 1.804 40.640 39.000 -0.273 0.000 1.136 82 F HN 0.380 nan 8.300 nan 0.000 0.470 83 R N 1.616 122.125 120.500 0.016 0.000 1.805 83 R HA 0.603 4.944 4.340 0.000 0.000 0.126 83 R C 1.568 177.895 176.300 0.045 0.000 2.041 83 R CA 0.629 56.744 56.100 0.025 0.000 1.762 83 R CB -0.483 29.827 30.300 0.016 0.000 1.390 83 R HN 0.748 nan 8.270 nan 0.000 0.488 84 A N 1.178 124.029 122.820 0.053 0.000 2.010 84 A HA 0.056 4.376 4.320 0.000 0.000 0.204 84 A C -1.252 176.357 177.584 0.041 0.000 1.364 84 A CA 0.958 53.019 52.037 0.041 0.000 0.622 84 A CB -1.429 17.595 19.000 0.039 0.000 0.983 84 A HN 0.584 nan 8.150 nan 0.000 0.491 85 P HA 0.152 nan 4.420 nan 0.000 0.261 85 P C -0.231 177.112 177.300 0.073 0.000 1.268 85 P CA 0.160 63.287 63.100 0.045 0.000 0.833 85 P CB 0.070 31.794 31.700 0.040 0.000 1.231 86 R N 1.081 121.651 120.500 0.116 0.000 3.701 86 R HA 0.377 4.717 4.340 0.000 0.000 0.210 86 R C 0.220 176.636 176.300 0.194 0.000 1.598 86 R CA 0.113 56.336 56.100 0.205 0.000 1.427 86 R CB -0.253 30.239 30.300 0.321 0.000 1.339 86 R HN 0.213 nan 8.270 nan 0.000 0.720 87 S N -0.930 114.833 115.700 0.104 0.000 2.615 87 S HA 0.155 4.625 4.470 0.000 0.000 0.268 87 S C 0.157 174.745 174.600 -0.020 0.000 1.146 87 S CA -0.970 57.203 58.200 -0.046 0.000 0.818 87 S CB 0.339 63.479 63.200 -0.100 0.000 1.111 87 S HN 0.212 nan 8.310 nan 0.000 0.465 88 F N 2.591 122.386 119.950 -0.258 0.000 2.091 88 F HA -0.055 4.473 4.527 0.001 0.000 0.299 88 F C 2.520 178.302 175.800 -0.030 0.000 1.103 88 F CA 2.780 60.705 58.000 -0.126 0.000 1.228 88 F CB -0.697 38.201 39.000 -0.170 0.000 0.984 88 F HN 0.893 nan 8.300 nan 0.000 0.477 89 T N -2.293 112.203 114.554 -0.098 0.000 3.107 89 T HA 0.481 4.831 4.350 0.000 0.000 0.249 89 T C 1.448 176.082 174.700 -0.110 0.000 1.096 89 T CA 0.458 62.465 62.100 -0.154 0.000 1.012 89 T CB -0.272 68.604 68.868 0.013 0.000 0.977 89 T HN 0.778 nan 8.240 nan 0.000 0.527 90 A N 0.582 123.358 122.820 -0.073 0.000 3.768 90 A HA -0.254 4.066 4.320 0.000 0.000 0.270 90 A C 0.381 177.954 177.584 -0.018 0.000 1.019 90 A CA 1.709 53.724 52.037 -0.036 0.000 1.058 90 A CB -2.237 16.733 19.000 -0.051 0.000 1.085 90 A HN 0.798 nan 8.150 nan 0.000 0.857 91 E N 0.005 120.193 120.200 -0.019 0.000 2.292 91 E HA 0.469 4.819 4.350 0.000 0.000 0.258 91 E C 0.368 176.977 176.600 0.016 0.000 1.115 91 E CA -0.356 56.041 56.400 -0.006 0.000 0.929 91 E CB 0.245 29.937 29.700 -0.013 0.000 1.161 91 E HN 0.696 nan 8.360 nan 0.000 0.453 92 Q N 1.582 121.393 119.800 0.019 0.000 2.304 92 Q HA 0.287 4.627 4.340 0.000 0.000 0.260 92 Q C -0.480 175.549 176.000 0.048 0.000 0.965 92 Q CA -0.056 55.768 55.803 0.035 0.000 0.898 92 Q CB 0.529 29.279 28.738 0.019 0.000 1.196 92 Q HN 0.499 nan 8.270 nan 0.000 0.402 93 M N 1.230 120.880 119.600 0.084 0.000 2.618 93 M HA 0.771 5.252 4.480 0.000 0.000 0.281 93 M C -1.566 174.797 176.300 0.105 0.000 1.267 93 M CA -1.360 53.993 55.300 0.089 0.000 0.845 93 M CB 2.288 34.937 32.600 0.080 0.000 1.732 93 M HN 0.476 nan 8.290 nan 0.000 0.461 94 V N 0.702 120.611 119.914 -0.008 0.000 2.760 94 V HA 0.566 4.686 4.120 0.000 0.000 0.309 94 V C -1.607 174.301 176.094 -0.311 0.000 1.077 94 V CA -0.086 62.097 62.300 -0.195 0.000 0.910 94 V CB 2.522 34.080 31.823 -0.441 0.000 1.008 94 V HN 1.010 nan 8.190 nan 0.000 0.424 95 E N 6.264 126.301 120.200 -0.271 0.000 2.145 95 E HA 0.396 4.746 4.350 0.000 0.000 0.262 95 E C -1.595 174.811 176.600 -0.323 0.000 0.883 95 E CA -0.375 55.894 56.400 -0.219 0.000 0.748 95 E CB 1.599 31.294 29.700 -0.009 0.000 1.140 95 E HN 0.629 nan 8.360 nan 0.000 0.417 96 F N 1.654 121.596 119.950 -0.015 0.000 2.438 96 F HA 0.112 4.639 4.527 0.000 0.000 0.360 96 F C 1.220 177.011 175.800 -0.014 0.000 1.118 96 F CA -0.419 57.564 58.000 -0.028 0.000 1.164 96 F CB 0.972 39.964 39.000 -0.013 0.000 1.131 96 F HN 0.169 nan 8.300 nan 0.000 0.527 97 T N 4.518 119.145 114.554 0.123 0.000 2.743 97 T HA 0.553 4.904 4.350 0.000 0.000 0.293 97 T C -0.185 174.545 174.700 0.050 0.000 0.945 97 T CA -0.498 61.643 62.100 0.067 0.000 1.030 97 T CB -0.272 68.615 68.868 0.032 0.000 0.912 97 T HN 0.859 nan 8.240 nan 0.000 0.483 98 C N 3.367 122.679 119.300 0.019 0.000 3.256 98 C HA 0.682 5.142 4.460 0.000 0.000 0.361 98 C C 0.087 175.033 174.990 -0.073 0.000 1.665 98 C CA -1.180 57.812 59.018 -0.043 0.000 1.445 98 C CB 0.070 27.821 27.740 0.019 0.000 2.144 98 C HN 0.961 nan 8.230 nan 0.000 0.448 99 H N -0.061 119.028 119.070 0.032 0.000 2.886 99 H HA 0.391 4.948 4.556 0.000 0.000 0.329 99 H C 1.362 176.701 175.328 0.017 0.000 1.044 99 H CA 1.233 57.296 56.048 0.024 0.000 1.456 99 H CB 0.766 30.537 29.762 0.014 0.000 1.464 99 H HN 0.994 nan 8.280 nan 0.000 0.573 100 G N 3.059 111.946 108.800 0.145 0.000 3.375 100 G HA2 0.129 4.089 3.960 0.000 0.000 0.247 100 G HA3 0.129 4.089 3.960 0.000 0.000 0.247 100 G C 0.543 175.478 174.900 0.059 0.000 1.343 100 G CA 0.121 45.267 45.100 0.076 0.000 1.368 100 G HN 0.706 nan 8.290 nan 0.000 0.549 101 G N 0.099 108.937 108.800 0.065 0.000 2.343 101 G HA2 0.499 4.459 3.960 0.000 0.000 0.319 101 G HA3 0.499 4.459 3.960 0.000 0.000 0.319 101 G C -1.343 173.574 174.900 0.029 0.000 1.126 101 G CA -1.164 43.958 45.100 0.037 0.000 0.889 101 G HN -0.072 nan 8.290 nan 0.000 0.457 102 P HA -0.200 nan 4.420 nan 0.000 0.217 102 P C 2.299 179.609 177.300 0.016 0.000 1.158 102 P CA 2.039 65.150 63.100 0.018 0.000 0.887 102 P CB 0.067 31.775 31.700 0.013 0.000 0.792 103 V N -2.804 117.116 119.914 0.011 0.000 2.343 103 V HA -0.213 3.907 4.120 0.000 0.000 0.247 103 V C 2.194 178.292 176.094 0.006 0.000 1.051 103 V CA 2.212 64.516 62.300 0.006 0.000 1.036 103 V CB -1.990 29.832 31.823 -0.001 0.000 0.654 103 V HN -0.041 nan 8.190 nan 0.000 0.451 104 V N -0.102 119.819 119.914 0.011 0.000 2.244 104 V HA -0.165 3.955 4.120 0.000 0.000 0.244 104 V C 2.650 178.755 176.094 0.019 0.000 1.042 104 V CA 1.950 64.259 62.300 0.015 0.000 1.006 104 V CB -0.729 31.118 31.823 0.040 0.000 0.641 104 V HN 0.397 nan 8.190 nan 0.000 0.446 105 V N 1.267 121.199 119.914 0.030 0.000 2.392 105 V HA -0.197 3.923 4.120 0.000 0.000 0.249 105 V C 2.491 178.600 176.094 0.026 0.000 1.059 105 V CA 2.503 64.822 62.300 0.031 0.000 1.051 105 V CB -0.872 30.972 31.823 0.036 0.000 0.658 105 V HN 0.594 nan 8.190 nan 0.000 0.455 106 G N -0.528 108.285 108.800 0.022 0.000 2.418 106 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 106 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 106 G C 1.632 176.540 174.900 0.014 0.000 1.158 106 G CA 0.954 46.066 45.100 0.021 0.000 0.771 106 G HN 0.499 nan 8.290 nan 0.000 0.545 107 R N 0.037 120.539 120.500 0.005 0.000 2.115 107 R HA 0.078 4.418 4.340 0.000 0.000 0.226 107 R C 2.476 178.766 176.300 -0.017 0.000 1.100 107 R CA 1.062 57.158 56.100 -0.006 0.000 0.980 107 R CB -0.627 29.665 30.300 -0.014 0.000 0.875 107 R HN 0.219 nan 8.270 nan 0.000 0.445 108 V N 0.697 120.601 119.914 -0.017 0.000 2.358 108 V HA -0.178 3.942 4.120 0.000 0.000 0.246 108 V C 2.128 178.212 176.094 -0.017 0.000 1.047 108 V CA 1.572 63.849 62.300 -0.038 0.000 1.035 108 V CB -0.539 31.266 31.823 -0.029 0.000 0.658 108 V HN 0.328 nan 8.190 nan 0.000 0.452 109 L N 0.406 121.640 121.223 0.019 0.000 2.012 109 L HA -0.164 4.177 4.340 0.000 0.000 0.210 109 L C 2.530 179.423 176.870 0.037 0.000 1.073 109 L CA 2.081 56.948 54.840 0.046 0.000 0.748 109 L CB -0.730 41.362 42.059 0.055 0.000 0.891 109 L HN 0.155 nan 8.230 nan 0.000 0.431 110 R N -0.962 119.552 120.500 0.023 0.000 2.152 110 R HA -0.165 4.175 4.340 0.000 0.000 0.232 110 R C 2.255 178.563 176.300 0.014 0.000 1.117 110 R CA 1.490 57.602 56.100 0.021 0.000 0.981 110 R CB -0.360 29.949 30.300 0.014 0.000 0.870 110 R HN 0.432 nan 8.270 nan 0.000 0.451 111 L N 0.332 121.553 121.223 -0.004 0.000 2.083 111 L HA -0.170 4.170 4.340 0.000 0.000 0.209 111 L C 1.983 178.852 176.870 -0.002 0.000 1.083 111 L CA 1.659 56.489 54.840 -0.017 0.000 0.752 111 L CB -0.192 41.833 42.059 -0.058 0.000 0.899 111 L HN 0.163 nan 8.230 nan 0.000 0.433 112 M N -1.113 118.494 119.600 0.013 0.000 2.156 112 M HA -0.107 4.373 4.480 0.000 0.000 0.264 112 M C 2.312 178.653 176.300 0.067 0.000 1.067 112 M CA 1.595 56.929 55.300 0.056 0.000 1.131 112 M CB -1.207 31.457 32.600 0.107 0.000 1.368 112 M HN 0.256 nan 8.290 nan 0.000 0.416 113 L N -0.139 121.120 121.223 0.061 0.000 2.017 113 L HA -0.227 4.114 4.340 0.000 0.000 0.208 113 L C 1.935 178.836 176.870 0.051 0.000 1.073 113 L CA 1.063 55.940 54.840 0.061 0.000 0.745 113 L CB -0.860 41.231 42.059 0.053 0.000 0.894 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 D N -0.231 120.191 120.400 0.038 0.000 2.310 114 D HA -0.126 4.514 4.640 0.000 0.000 0.212 114 D C 1.383 177.704 176.300 0.035 0.000 0.965 114 D CA 0.911 54.930 54.000 0.032 0.000 0.879 114 D CB -0.169 40.644 40.800 0.022 0.000 0.921 114 D HN 0.322 nan 8.370 nan 0.000 0.510 115 N N -0.723 118.001 118.700 0.040 0.000 2.238 115 N HA 0.155 4.896 4.740 0.000 0.000 0.222 115 N C 0.957 176.495 175.510 0.047 0.000 1.133 115 N CA 0.361 53.435 53.050 0.040 0.000 0.854 115 N CB 1.774 40.283 38.487 0.038 0.000 1.041 115 N HN 0.204 nan 8.380 nan 0.000 0.510 116 G N -0.052 108.783 108.800 0.058 0.000 2.367 116 G HA2 -0.191 3.769 3.960 0.000 0.000 0.181 116 G HA3 -0.191 3.769 3.960 0.000 0.000 0.181 116 G C 0.093 175.052 174.900 0.099 0.000 1.000 116 G CA -0.547 44.592 45.100 0.065 0.000 0.693 116 G HN 0.319 nan 8.290 nan 0.000 0.480 117 C N 1.959 121.320 119.300 0.103 0.000 2.527 117 C HA 0.707 5.167 4.460 0.000 0.000 0.396 117 C C 1.060 176.135 174.990 0.142 0.000 1.289 117 C CA -0.559 58.538 59.018 0.131 0.000 2.047 117 C CB 0.581 28.392 27.740 0.119 0.000 2.568 117 C HN 0.567 nan 8.230 nan 0.000 0.573 118 R N 1.950 122.554 120.500 0.174 0.000 2.459 118 R HA 0.487 4.827 4.340 0.000 0.000 0.281 118 R C -0.410 175.925 176.300 0.059 0.000 1.050 118 R CA -0.702 55.441 56.100 0.072 0.000 1.055 118 R CB 0.496 30.776 30.300 -0.034 0.000 1.045 118 R HN 0.733 nan 8.270 nan 0.000 0.495 119 L N 3.600 124.848 121.223 0.041 0.000 2.455 119 L HA 0.206 4.546 4.340 0.000 0.000 0.272 119 L C -0.255 176.633 176.870 0.031 0.000 1.174 119 L CA 0.524 55.395 54.840 0.052 0.000 0.869 119 L CB 0.749 42.838 42.059 0.050 0.000 1.130 119 L HN 0.805 nan 8.230 nan 0.000 0.474 120 A N 4.888 127.735 122.820 0.046 0.000 2.520 120 A HA 0.200 4.520 4.320 0.000 0.000 0.235 120 A C 0.226 177.826 177.584 0.027 0.000 1.065 120 A CA -0.114 51.914 52.037 -0.014 0.000 0.764 120 A CB -0.060 18.946 19.000 0.009 0.000 1.002 120 A HN 0.844 nan 8.150 nan 0.000 0.502 121 E N 1.428 121.623 120.200 -0.008 0.000 2.250 121 E HA 0.343 4.693 4.350 0.000 0.000 0.265 121 E C -2.453 174.198 176.600 0.084 0.000 1.033 121 E CA -2.022 54.396 56.400 0.031 0.000 0.888 121 E CB 0.365 30.066 29.700 0.001 0.000 1.151 121 E HN 0.389 nan 8.360 nan 0.000 0.412 122 P HA -0.124 nan 4.420 nan 0.000 0.255 122 P C 0.528 177.962 177.300 0.223 0.000 1.161 122 P CA 1.440 64.654 63.100 0.190 0.000 0.768 122 P CB 0.014 31.816 31.700 0.170 0.000 0.746 123 G N 3.229 112.235 108.800 0.344 0.000 2.257 123 G HA2 -0.405 3.555 3.960 0.000 0.000 0.267 123 G HA3 -0.405 3.555 3.960 0.000 0.000 0.267 123 G C 1.233 176.176 174.900 0.071 0.000 0.984 123 G CA 0.674 46.004 45.100 0.383 0.000 0.626 123 G HN 0.538 nan 8.290 nan 0.000 0.540 124 E N -0.388 119.805 120.200 -0.012 0.000 2.164 124 E HA -0.235 4.116 4.350 0.000 0.000 0.206 124 E C 2.048 178.533 176.600 -0.191 0.000 1.032 124 E CA 2.077 58.371 56.400 -0.178 0.000 0.832 124 E CB -0.274 29.300 29.700 -0.210 0.000 0.742 124 E HN 0.653 nan 8.360 nan 0.000 0.460 125 F N 0.411 120.384 119.950 0.038 0.000 2.069 125 F HA -0.201 4.326 4.527 0.000 0.000 0.298 125 F C 2.745 178.576 175.800 0.052 0.000 1.113 125 F CA 1.803 59.873 58.000 0.117 0.000 1.214 125 F CB -0.890 38.283 39.000 0.288 0.000 0.978 125 F HN 0.040 nan 8.300 nan 0.000 0.474 126 T N -0.247 114.538 114.554 0.385 0.000 2.821 126 T HA -0.211 4.139 4.350 0.000 0.000 0.267 126 T C 1.943 176.512 174.700 -0.218 0.000 1.046 126 T CA 1.459 63.683 62.100 0.207 0.000 1.139 126 T CB -0.361 68.894 68.868 0.644 0.000 0.871 126 T HN 0.189 nan 8.240 nan 0.000 0.454 127 R N 1.353 121.437 120.500 -0.693 0.000 2.083 127 R HA -0.045 4.295 4.340 0.000 0.000 0.237 127 R C 2.425 178.549 176.300 -0.293 0.000 1.137 127 R CA 1.444 56.983 56.100 -0.933 0.000 0.951 127 R CB -0.175 29.453 30.300 -1.121 0.000 0.851 127 R HN 0.263 nan 8.270 nan 0.000 0.434 128 R N 0.029 120.378 120.500 -0.251 0.000 2.120 128 R HA -0.055 4.286 4.340 0.000 0.000 0.234 128 R C 2.384 178.572 176.300 -0.187 0.000 1.123 128 R CA 1.184 57.175 56.100 -0.183 0.000 0.975 128 R CB -0.356 29.844 30.300 -0.167 0.000 0.866 128 R HN 0.381 nan 8.270 nan 0.000 0.446 129 A N 1.021 123.682 122.820 -0.266 0.000 1.877 129 A HA -0.211 4.109 4.320 0.000 0.000 0.216 129 A C 1.925 179.443 177.584 -0.109 0.000 1.186 129 A CA 1.264 53.104 52.037 -0.328 0.000 0.620 129 A CB -0.595 17.994 19.000 -0.686 0.000 0.822 129 A HN 0.386 nan 8.150 nan 0.000 0.443 130 F N 0.170 120.035 119.950 -0.143 0.000 2.113 130 F HA -0.077 4.451 4.527 0.001 0.000 0.297 130 F C 1.724 177.499 175.800 -0.042 0.000 1.103 130 F CA 1.386 59.366 58.000 -0.034 0.000 1.248 130 F CB -0.451 38.598 39.000 0.081 0.000 0.999 130 F HN 0.117 nan 8.300 nan 0.000 0.475 131 L N 1.047 122.081 121.223 -0.316 0.000 2.127 131 L HA -0.216 4.124 4.340 0.000 0.000 0.211 131 L C 1.710 178.402 176.870 -0.297 0.000 1.089 131 L CA 1.548 56.156 54.840 -0.386 0.000 0.757 131 L CB -1.298 40.658 42.059 -0.172 0.000 0.899 131 L HN 0.208 nan 8.230 nan 0.000 0.434 132 N N -0.470 118.103 118.700 -0.211 0.000 2.398 132 N HA 0.118 4.858 4.740 0.000 0.000 0.188 132 N C 1.361 176.786 175.510 -0.140 0.000 1.122 132 N CA 0.863 53.822 53.050 -0.152 0.000 0.866 132 N CB 0.381 38.801 38.487 -0.112 0.000 0.970 132 N HN 0.342 nan 8.380 nan 0.000 0.462 133 G N 0.950 109.640 108.800 -0.183 0.000 2.143 133 G HA2 -0.337 3.623 3.960 0.000 0.000 0.249 133 G HA3 -0.337 3.623 3.960 0.000 0.000 0.249 133 G C 0.997 175.863 174.900 -0.057 0.000 0.981 133 G CA 0.332 45.350 45.100 -0.135 0.000 0.665 133 G HN 0.400 nan 8.290 nan 0.000 0.528 134 R N -0.948 119.521 120.500 -0.052 0.000 2.193 134 R HA 0.373 4.714 4.340 0.000 0.000 0.213 134 R C 0.453 176.766 176.300 0.022 0.000 1.055 134 R CA 0.816 56.905 56.100 -0.018 0.000 0.995 134 R CB 0.013 30.287 30.300 -0.043 0.000 0.893 134 R HN 0.447 nan 8.270 nan 0.000 0.459 135 I N 0.814 121.413 120.570 0.047 0.000 2.769 135 I HA 0.110 4.280 4.170 0.000 0.000 0.298 135 I C -1.114 175.154 176.117 0.251 0.000 1.128 135 I CA -1.196 60.182 61.300 0.129 0.000 1.031 135 I CB 1.978 40.054 38.000 0.126 0.000 1.235 135 I HN 0.045 nan 8.210 nan 0.000 0.423 136 D N 4.524 125.075 120.400 0.252 0.000 2.388 136 D HA 0.142 4.783 4.640 0.000 0.000 0.254 136 D C 0.828 177.296 176.300 0.280 0.000 1.111 136 D CA -0.426 53.788 54.000 0.356 0.000 0.993 136 D CB 0.702 41.631 40.800 0.215 0.000 1.118 136 D HN 0.385 nan 8.370 nan 0.000 0.502 137 L N 0.171 121.453 121.223 0.099 0.000 2.131 137 L HA -0.026 4.314 4.340 0.000 0.000 0.210 137 L C 1.955 178.770 176.870 -0.092 0.000 1.092 137 L CA 1.418 56.048 54.840 -0.349 0.000 0.759 137 L CB -0.538 41.194 42.059 -0.546 0.000 0.903 137 L HN 0.575 nan 8.230 nan 0.000 0.435 138 L N -1.264 119.977 121.223 0.030 0.000 2.017 138 L HA -0.250 4.090 4.340 0.000 0.000 0.208 138 L C 2.588 179.503 176.870 0.075 0.000 1.073 138 L CA 1.539 56.416 54.840 0.061 0.000 0.745 138 L CB -0.428 41.658 42.059 0.046 0.000 0.894 138 L HN 0.393 nan 8.230 nan 0.000 0.432 139 Q N -0.606 119.254 119.800 0.100 0.000 2.119 139 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 139 Q C 2.343 178.455 176.000 0.187 0.000 0.972 139 Q CA 1.436 57.316 55.803 0.129 0.000 0.847 139 Q CB -0.206 28.612 28.738 0.134 0.000 0.903 139 Q HN 0.536 nan 8.270 nan 0.000 0.433 140 A N 1.270 124.211 122.820 0.201 0.000 1.972 140 A HA -0.211 4.109 4.320 0.000 0.000 0.219 140 A C 1.815 179.611 177.584 0.354 0.000 1.169 140 A CA 1.270 53.493 52.037 0.310 0.000 0.635 140 A CB -0.270 18.915 19.000 0.308 0.000 0.810 140 A HN 0.297 nan 8.150 nan 0.000 0.446 141 E N -0.328 119.983 120.200 0.184 0.000 2.107 141 E HA -0.077 4.273 4.350 0.000 0.000 0.191 141 E C 2.328 179.073 176.600 0.242 0.000 0.982 141 E CA 0.819 57.347 56.400 0.214 0.000 0.809 141 E CB -0.241 29.527 29.700 0.114 0.000 0.756 141 E HN 0.614 nan 8.360 nan 0.000 0.459 142 A N 1.327 124.249 122.820 0.170 0.000 1.933 142 A HA -0.162 4.158 4.320 0.000 0.000 0.218 142 A C 2.150 179.812 177.584 0.131 0.000 1.175 142 A CA 0.916 53.025 52.037 0.120 0.000 0.628 142 A CB -0.544 18.505 19.000 0.082 0.000 0.814 142 A HN 0.125 nan 8.150 nan 0.000 0.444 143 I N -0.343 120.341 120.570 0.190 0.000 2.127 143 I HA -0.249 3.922 4.170 0.000 0.000 0.241 143 I C 2.721 178.868 176.117 0.050 0.000 1.075 143 I CA 1.365 62.762 61.300 0.163 0.000 1.334 143 I CB -0.593 37.583 38.000 0.292 0.000 1.040 143 I HN 0.405 nan 8.210 nan 0.000 0.405 144 G N -0.179 108.619 108.800 -0.003 0.000 2.422 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 144 G C 1.533 176.416 174.900 -0.028 0.000 1.146 144 G CA 0.512 45.396 45.100 -0.360 0.000 0.769 144 G HN 0.405 nan 8.290 nan 0.000 0.547 145 E N -0.558 119.679 120.200 0.061 0.000 2.106 145 E HA -0.063 4.287 4.350 0.000 0.000 0.192 145 E C 2.338 178.984 176.600 0.076 0.000 0.984 145 E CA 0.647 57.097 56.400 0.082 0.000 0.806 145 E CB -0.163 29.585 29.700 0.080 0.000 0.750 145 E HN 0.458 nan 8.360 nan 0.000 0.458 146 M N 0.547 120.186 119.600 0.064 0.000 2.132 146 M HA -0.153 4.327 4.480 0.000 0.000 0.263 146 M C 2.084 178.408 176.300 0.039 0.000 1.065 146 M CA 1.361 56.712 55.300 0.084 0.000 1.122 146 M CB 0.033 32.687 32.600 0.090 0.000 1.365 146 M HN 0.076 nan 8.290 nan 0.000 0.411 147 I N -0.633 119.910 120.570 -0.045 0.000 2.142 147 I HA -0.349 3.822 4.170 0.000 0.000 0.240 147 I C 2.055 178.047 176.117 -0.209 0.000 1.078 147 I CA 1.243 62.438 61.300 -0.175 0.000 1.343 147 I CB -0.671 37.143 38.000 -0.311 0.000 1.046 147 I HN 0.359 nan 8.210 nan 0.000 0.405 148 H N 0.813 119.845 119.070 -0.063 0.000 2.547 148 H HA 0.272 4.828 4.556 0.000 0.000 0.266 148 H C 1.054 176.370 175.328 -0.021 0.000 0.988 148 H CA 0.317 56.338 56.048 -0.046 0.000 1.147 148 H CB -0.223 29.506 29.762 -0.054 0.000 1.365 148 H HN 0.275 nan 8.280 nan 0.000 0.589 149 A N 1.417 124.286 122.820 0.083 0.000 2.547 149 A HA 0.040 4.360 4.320 0.000 0.000 0.233 149 A C 1.029 178.637 177.584 0.040 0.000 1.067 149 A CA 0.295 52.374 52.037 0.069 0.000 0.763 149 A CB 0.256 19.319 19.000 0.105 0.000 1.007 149 A HN 0.505 nan 8.150 nan 0.000 0.506 150 R N -0.098 120.422 120.500 0.033 0.000 2.566 150 R HA 0.184 4.525 4.340 0.000 0.000 0.388 150 R C -0.840 175.468 176.300 0.014 0.000 0.989 150 R CA 0.258 56.367 56.100 0.016 0.000 1.164 150 R CB 0.847 31.157 30.300 0.015 0.000 1.459 150 R HN 0.741 nan 8.270 nan 0.000 0.553 151 T N -0.937 113.635 114.554 0.030 0.000 2.900 151 T HA 0.125 4.475 4.350 0.000 0.000 0.303 151 T C 0.433 175.183 174.700 0.083 0.000 1.142 151 T CA -0.790 61.330 62.100 0.033 0.000 1.007 151 T CB 2.679 71.552 68.868 0.008 0.000 1.156 151 T HN -0.163 nan 8.240 nan 0.000 0.490 152 E N 1.792 122.040 120.200 0.081 0.000 2.038 152 E HA -0.172 4.178 4.350 0.000 0.000 0.195 152 E C 2.266 178.952 176.600 0.143 0.000 1.000 152 E CA 2.383 58.870 56.400 0.146 0.000 0.803 152 E CB -0.386 29.370 29.700 0.093 0.000 0.750 152 E HN 0.663 nan 8.360 nan 0.000 0.448 153 S N 0.238 115.978 115.700 0.067 0.000 2.348 153 S HA -0.164 4.306 4.470 0.000 0.000 0.221 153 S C 2.296 176.907 174.600 0.017 0.000 1.033 153 S CA 1.459 59.677 58.200 0.030 0.000 1.010 153 S CB -0.929 62.276 63.200 0.007 0.000 0.891 153 S HN 0.388 nan 8.310 nan 0.000 0.442 154 A N 1.426 124.261 122.820 0.026 0.000 1.873 154 A HA -0.112 4.208 4.320 0.000 0.000 0.218 154 A C 2.142 179.765 177.584 0.064 0.000 1.193 154 A CA 1.914 53.966 52.037 0.025 0.000 0.629 154 A CB -1.516 17.499 19.000 0.026 0.000 0.826 154 A HN 0.782 nan 8.150 nan 0.000 0.447 155 Y N 0.462 120.754 120.300 -0.013 0.000 2.128 155 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 155 Y C 2.388 178.285 175.900 -0.004 0.000 1.154 155 Y CA 2.142 60.236 58.100 -0.009 0.000 1.149 155 Y CB -0.291 38.162 38.460 -0.012 0.000 0.976 155 Y HN 0.162 nan 8.280 nan 0.000 0.505 156 R N 0.096 120.405 120.500 -0.319 0.000 2.105 156 R HA -0.113 4.228 4.340 0.000 0.000 0.239 156 R C 2.131 178.293 176.300 -0.230 0.000 1.135 156 R CA 1.778 57.645 56.100 -0.388 0.000 0.967 156 R CB -1.557 28.646 30.300 -0.162 0.000 0.861 156 R HN 0.467 nan 8.270 nan 0.000 0.442 157 T N 1.051 115.532 114.554 -0.122 0.000 2.777 157 T HA -0.041 4.309 4.350 0.000 0.000 0.266 157 T C 1.974 176.629 174.700 -0.075 0.000 1.040 157 T CA 1.335 63.390 62.100 -0.074 0.000 1.141 157 T CB -0.258 68.585 68.868 -0.041 0.000 0.868 157 T HN 0.326 nan 8.240 nan 0.000 0.444 158 A N 1.266 124.043 122.820 -0.072 0.000 1.908 158 A HA -0.065 4.255 4.320 0.000 0.000 0.218 158 A C 2.602 180.148 177.584 -0.064 0.000 1.181 158 A CA 1.418 53.432 52.037 -0.039 0.000 0.627 158 A CB -1.156 17.848 19.000 0.006 0.000 0.818 158 A HN 0.343 nan 8.150 nan 0.000 0.445 159 V N -0.233 119.587 119.914 -0.157 0.000 2.287 159 V HA -0.249 3.872 4.120 0.000 0.000 0.248 159 V C 2.863 178.905 176.094 -0.087 0.000 1.053 159 V CA 2.417 64.627 62.300 -0.151 0.000 1.027 159 V CB -0.880 30.767 31.823 -0.293 0.000 0.646 159 V HN 0.715 nan 8.190 nan 0.000 0.447 160 S N -1.108 114.536 115.700 -0.093 0.000 2.383 160 S HA -0.333 4.137 4.470 0.000 0.000 0.229 160 S C 2.080 176.662 174.600 -0.031 0.000 1.030 160 S CA 2.370 60.537 58.200 -0.055 0.000 1.002 160 S CB -0.257 62.912 63.200 -0.053 0.000 0.829 160 S HN 0.695 nan 8.310 nan 0.000 0.467 161 Q N -0.543 119.240 119.800 -0.029 0.000 2.163 161 Q HA 0.082 4.422 4.340 0.000 0.000 0.198 161 Q C 2.226 178.235 176.000 0.015 0.000 0.954 161 Q CA 0.928 56.723 55.803 -0.013 0.000 0.851 161 Q CB -0.161 28.563 28.738 -0.024 0.000 0.928 161 Q HN 0.664 nan 8.270 nan 0.000 0.459 162 M N 0.181 119.793 119.600 0.022 0.000 2.229 162 M HA -0.159 4.322 4.480 0.000 0.000 0.264 162 M C 1.507 177.835 176.300 0.048 0.000 1.063 162 M CA 1.365 56.696 55.300 0.052 0.000 1.114 162 M CB 0.117 32.751 32.600 0.056 0.000 1.387 162 M HN 0.046 nan 8.290 nan 0.000 0.420 163 K N -0.155 120.260 120.400 0.024 0.000 2.097 163 K HA -0.064 4.256 4.320 0.000 0.000 0.206 163 K C 0.999 177.616 176.600 0.028 0.000 1.049 163 K CA 1.135 57.435 56.287 0.023 0.000 0.933 163 K CB -0.159 32.344 32.500 0.005 0.000 0.717 163 K HN 0.646 nan 8.250 nan 0.000 0.442 164 G N 1.624 110.439 108.800 0.025 0.000 2.167 164 G HA2 -0.170 3.790 3.960 0.000 0.000 0.194 164 G HA3 -0.170 3.790 3.960 0.000 0.000 0.194 164 G C 0.104 175.014 174.900 0.016 0.000 1.027 164 G CA 0.206 45.323 45.100 0.027 0.000 0.717 164 G HN 0.173 nan 8.290 nan 0.000 0.501 165 D N 0.029 120.432 120.400 0.005 0.000 2.104 165 D HA -0.068 4.573 4.640 0.000 0.000 0.194 165 D C 2.569 178.870 176.300 0.001 0.000 0.994 165 D CA 1.057 55.057 54.000 0.001 0.000 0.830 165 D CB -0.009 40.786 40.800 -0.008 0.000 0.959 165 D HN 0.475 nan 8.370 nan 0.000 0.452 166 L N 0.722 121.942 121.223 -0.005 0.000 2.046 166 L HA -0.173 4.167 4.340 0.000 0.000 0.208 166 L C 2.299 179.173 176.870 0.007 0.000 1.077 166 L CA 0.981 55.817 54.840 -0.007 0.000 0.747 166 L CB -0.093 41.946 42.059 -0.032 0.000 0.896 166 L HN -0.026 nan 8.230 nan 0.000 0.432 167 S N -0.778 114.931 115.700 0.015 0.000 2.368 167 S HA -0.171 4.299 4.470 0.000 0.000 0.225 167 S C 1.873 176.489 174.600 0.027 0.000 1.030 167 S CA 1.370 59.588 58.200 0.029 0.000 0.999 167 S CB -0.293 62.931 63.200 0.040 0.000 0.844 167 S HN 0.276 nan 8.310 nan 0.000 0.459 168 V N 1.699 121.625 119.914 0.021 0.000 2.427 168 V HA -0.115 4.005 4.120 0.000 0.000 0.248 168 V C 2.484 178.588 176.094 0.016 0.000 1.051 168 V CA 1.688 63.999 62.300 0.018 0.000 1.048 168 V CB -0.607 31.225 31.823 0.015 0.000 0.666 168 V HN 0.259 nan 8.190 nan 0.000 0.456 169 R N -0.025 120.484 120.500 0.014 0.000 2.096 169 R HA -0.076 4.264 4.340 0.000 0.000 0.235 169 R C 2.037 178.347 176.300 0.017 0.000 1.127 169 R CA 1.581 57.689 56.100 0.014 0.000 0.968 169 R CB -0.437 29.870 30.300 0.012 0.000 0.861 169 R HN 0.484 nan 8.270 nan 0.000 0.440 170 L N -1.642 119.594 121.223 0.021 0.000 2.049 170 L HA 0.097 4.438 4.340 0.000 0.000 0.203 170 L C 2.392 179.277 176.870 0.024 0.000 1.074 170 L CA 1.217 56.073 54.840 0.026 0.000 0.749 170 L CB -0.834 41.245 42.059 0.034 0.000 0.907 170 L HN 0.397 nan 8.230 nan 0.000 0.439 171 G N -0.178 108.637 108.800 0.025 0.000 2.499 171 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 171 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 171 G C 1.527 176.437 174.900 0.016 0.000 1.109 171 G CA 0.870 45.983 45.100 0.021 0.000 0.749 171 G HN 0.512 nan 8.290 nan 0.000 0.568 172 G N 0.764 109.573 108.800 0.015 0.000 2.394 172 G HA2 -0.075 3.885 3.960 0.000 0.000 0.215 172 G HA3 -0.075 3.885 3.960 0.000 0.000 0.215 172 G C 1.747 176.654 174.900 0.012 0.000 1.165 172 G CA 0.673 45.781 45.100 0.012 0.000 0.784 172 G HN 0.440 nan 8.290 nan 0.000 0.535 173 L N -0.338 120.893 121.223 0.014 0.000 2.109 173 L HA 0.058 4.398 4.340 0.000 0.000 0.207 173 L C 3.082 179.960 176.870 0.013 0.000 1.086 173 L CA 0.540 55.388 54.840 0.015 0.000 0.760 173 L CB -0.425 41.645 42.059 0.018 0.000 0.910 173 L HN 0.103 nan 8.230 nan 0.000 0.437 174 R N 0.923 121.431 120.500 0.014 0.000 2.096 174 R HA -0.233 4.107 4.340 0.000 0.000 0.240 174 R C 2.227 178.529 176.300 0.004 0.000 1.139 174 R CA 2.165 58.271 56.100 0.010 0.000 0.952 174 R CB -0.378 29.930 30.300 0.013 0.000 0.854 174 R HN 0.590 nan 8.270 nan 0.000 0.436 175 E N 0.332 120.535 120.200 0.005 0.000 2.285 175 E HA -0.161 4.189 4.350 0.000 0.000 0.194 175 E C 1.816 178.417 176.600 0.002 0.000 0.997 175 E CA 0.676 57.077 56.400 0.002 0.000 0.845 175 E CB -0.042 29.659 29.700 0.003 0.000 0.782 175 E HN 0.356 nan 8.360 nan 0.000 0.491 176 Q N 0.581 120.384 119.800 0.004 0.000 2.083 176 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 176 Q C 2.254 178.256 176.000 0.003 0.000 0.969 176 Q CA 1.160 56.965 55.803 0.004 0.000 0.838 176 Q CB 0.009 28.752 28.738 0.007 0.000 0.900 176 Q HN 0.358 nan 8.270 nan 0.000 0.436 177 L N 0.285 121.510 121.223 0.003 0.000 2.017 177 L HA -0.203 4.137 4.340 0.000 0.000 0.208 177 L C 2.226 179.092 176.870 -0.008 0.000 1.073 177 L CA 0.621 55.461 54.840 -0.000 0.000 0.745 177 L CB -0.319 41.740 42.059 0.001 0.000 0.894 177 L HN 0.316 nan 8.230 nan 0.000 0.432 178 I N -0.094 120.470 120.570 -0.009 0.000 2.248 178 I HA -0.344 3.827 4.170 0.000 0.000 0.248 178 I C 2.696 178.807 176.117 -0.011 0.000 1.107 178 I CA 1.583 62.875 61.300 -0.014 0.000 1.373 178 I CB -0.916 37.076 38.000 -0.012 0.000 1.055 178 I HN 0.358 nan 8.210 nan 0.000 0.418 179 R N -0.046 120.450 120.500 -0.006 0.000 2.073 179 R HA -0.105 4.235 4.340 0.000 0.000 0.229 179 R C 2.556 178.855 176.300 -0.002 0.000 1.120 179 R CA 1.585 57.683 56.100 -0.003 0.000 0.967 179 R CB -0.081 30.218 30.300 -0.001 0.000 0.862 179 R HN 0.115 nan 8.270 nan 0.000 0.436 180 S N -0.571 115.128 115.700 -0.001 0.000 2.406 180 S HA -0.124 4.346 4.470 0.000 0.000 0.228 180 S C 2.005 176.604 174.600 -0.001 0.000 1.020 180 S CA 0.988 59.189 58.200 0.002 0.000 0.965 180 S CB -0.339 62.864 63.200 0.005 0.000 0.798 180 S HN 0.556 nan 8.310 nan 0.000 0.488 181 C N 1.380 120.676 119.300 -0.007 0.000 2.432 181 C HA 0.122 4.583 4.460 0.000 0.000 0.277 181 C C 2.883 177.865 174.990 -0.013 0.000 1.249 181 C CA 0.961 59.970 59.018 -0.015 0.000 1.725 181 C CB -1.389 26.333 27.740 -0.029 0.000 2.028 181 C HN 0.658 nan 8.230 nan 0.000 0.477 182 A N -0.749 122.064 122.820 -0.012 0.000 2.168 182 A HA 0.023 4.343 4.320 0.000 0.000 0.215 182 A C 2.033 179.615 177.584 -0.004 0.000 1.152 182 A CA 0.978 53.009 52.037 -0.010 0.000 0.716 182 A CB -0.518 18.476 19.000 -0.010 0.000 0.794 182 A HN 0.713 nan 8.150 nan 0.000 0.465 183 L N -0.789 120.433 121.223 -0.001 0.000 2.044 183 L HA -0.058 4.282 4.340 0.000 0.000 0.205 183 L C 2.247 179.120 176.870 0.006 0.000 1.075 183 L CA 1.377 56.218 54.840 0.003 0.000 0.747 183 L CB -0.169 41.893 42.059 0.004 0.000 0.903 183 L HN 0.401 nan 8.230 nan 0.000 0.435 184 I N -0.444 120.131 120.570 0.008 0.000 2.353 184 I HA -0.210 3.960 4.170 0.000 0.000 0.248 184 I C 2.182 178.307 176.117 0.013 0.000 1.119 184 I CA 0.767 62.075 61.300 0.014 0.000 1.417 184 I CB -0.303 37.709 38.000 0.020 0.000 1.078 184 I HN 0.237 nan 8.210 nan 0.000 0.421 185 E N 0.719 120.923 120.200 0.007 0.000 2.401 185 E HA -0.135 4.215 4.350 0.000 0.000 0.199 185 E C 2.150 178.753 176.600 0.005 0.000 1.023 185 E CA 0.936 57.339 56.400 0.005 0.000 0.859 185 E CB 0.002 29.699 29.700 -0.005 0.000 0.780 185 E HN 0.559 nan 8.360 nan 0.000 0.523 186 L N 0.079 121.305 121.223 0.005 0.000 2.298 186 L HA -0.013 4.327 4.340 0.000 0.000 0.209 186 L C 2.464 179.339 176.870 0.007 0.000 1.084 186 L CA 0.443 55.286 54.840 0.005 0.000 0.816 186 L CB -0.034 42.027 42.059 0.003 0.000 0.967 186 L HN 0.025 nan 8.230 nan 0.000 0.460 187 E N 0.718 120.924 120.200 0.009 0.000 2.204 187 E HA -0.204 4.147 4.350 0.000 0.000 0.195 187 E C 1.981 178.589 176.600 0.013 0.000 0.990 187 E CA 1.343 57.750 56.400 0.011 0.000 0.821 187 E CB 0.152 29.861 29.700 0.014 0.000 0.750 187 E HN 0.437 nan 8.360 nan 0.000 0.477 188 L N -0.491 120.741 121.223 0.015 0.000 2.592 188 L HA 0.213 4.553 4.340 0.000 0.000 0.227 188 L C 1.749 178.627 176.870 0.014 0.000 1.127 188 L CA 1.603 56.454 54.840 0.018 0.000 0.884 188 L CB -1.338 40.736 42.059 0.026 0.000 1.065 188 L HN 0.358 nan 8.230 nan 0.000 0.457 189 D N -1.957 118.449 120.400 0.010 0.000 2.197 189 D HA 0.290 4.930 4.640 0.000 0.000 0.212 189 D C 1.748 178.052 176.300 0.007 0.000 0.963 189 D CA 1.925 55.930 54.000 0.008 0.000 0.864 189 D CB -0.522 40.281 40.800 0.005 0.000 1.009 189 D HN 1.805 nan 8.370 nan 0.000 0.479 190 F N -0.164 119.790 119.950 0.007 0.000 3.343 190 F HA -0.194 4.333 4.527 0.000 0.000 0.271 190 F C 2.558 178.362 175.800 0.005 0.000 1.485 190 F CA 3.132 61.136 58.000 0.006 0.000 1.690 190 F CB -1.630 37.374 39.000 0.008 0.000 0.580 190 F HN 1.276 nan 8.300 nan 0.000 0.420 191 S N -3.291 112.412 115.700 0.005 0.000 1.895 191 S HA 0.241 4.712 4.470 0.000 0.000 0.245 191 S C 0.809 175.411 174.600 0.004 0.000 1.057 191 S CA 2.475 60.678 58.200 0.004 0.000 1.369 191 S CB -2.105 61.097 63.200 0.004 0.000 1.690 191 S HN 2.946 nan 8.310 nan 0.000 0.555 192 E N -1.727 118.475 120.200 0.004 0.000 2.101 192 E HA 0.423 4.773 4.350 0.000 0.000 0.121 192 E C -0.411 176.192 176.600 0.004 0.000 0.753 192 E CA 1.298 57.700 56.400 0.004 0.000 1.358 192 E CB -1.559 28.143 29.700 0.003 0.000 1.965 192 E HN 1.384 nan 8.360 nan 0.000 0.515 193 E N 0.682 120.884 120.200 0.004 0.000 1.852 193 E HA 0.484 4.834 4.350 0.000 0.000 0.276 193 E C 0.070 176.672 176.600 0.004 0.000 1.163 193 E CA 0.423 56.825 56.400 0.004 0.000 1.117 193 E CB -0.991 28.711 29.700 0.004 0.000 1.124 193 E HN 1.041 nan 8.360 nan 0.000 0.458 194 D N 0.909 121.311 120.400 0.004 0.000 2.477 194 D HA 0.445 5.085 4.640 0.000 0.000 0.239 194 D C 0.164 176.466 176.300 0.003 0.000 1.102 194 D CA -0.303 53.700 54.000 0.004 0.000 0.901 194 D CB 1.051 41.853 40.800 0.004 0.000 1.026 194 D HN 0.366 nan 8.370 nan 0.000 0.515 195 V N 1.051 120.966 119.914 0.003 0.000 2.847 195 V HA 0.557 4.677 4.120 0.000 0.000 0.364 195 V C 1.506 177.601 176.094 0.002 0.000 1.374 195 V CA 0.479 62.781 62.300 0.002 0.000 1.542 195 V CB -1.398 30.426 31.823 0.002 0.000 1.471 195 V HN 1.081 nan 8.190 nan 0.000 0.557 196 E N 0.254 120.455 120.200 0.002 0.000 3.464 196 E HA -0.378 3.972 4.350 0.000 0.000 0.362 196 E C 1.194 177.796 176.600 0.003 0.000 1.544 196 E CA 2.518 58.920 56.400 0.002 0.000 1.816 196 E CB -1.631 28.070 29.700 0.002 0.000 1.767 196 E HN 2.053 nan 8.360 nan 0.000 0.458 197 F N 0.261 120.212 119.950 0.002 0.000 2.522 197 F HA 0.342 4.869 4.527 0.000 0.000 0.174 197 F C 1.687 177.489 175.800 0.003 0.000 1.063 197 F CA 1.955 59.956 58.000 0.003 0.000 0.813 197 F CB -2.816 36.185 39.000 0.002 0.000 0.657 197 F HN 2.362 nan 8.300 nan 0.000 0.835 198 Q N 0.212 120.014 119.800 0.003 0.000 2.748 198 Q HA 0.204 4.545 4.340 0.000 0.000 0.385 198 Q C 1.424 177.427 176.000 0.005 0.000 1.156 198 Q CA 0.910 56.715 55.803 0.004 0.000 1.143 198 Q CB -0.240 28.500 28.738 0.004 0.000 1.138 198 Q HN 1.684 nan 8.270 nan 0.000 0.445 199 S N 1.587 117.290 115.700 0.006 0.000 2.388 199 S HA -0.057 4.413 4.470 0.000 0.000 0.223 199 S C 1.909 176.514 174.600 0.009 0.000 1.034 199 S CA 0.556 58.760 58.200 0.007 0.000 0.963 199 S CB 0.098 63.303 63.200 0.008 0.000 0.827 199 S HN 0.710 nan 8.310 nan 0.000 0.481 200 R N 1.734 122.240 120.500 0.009 0.000 2.075 200 R HA 0.001 4.341 4.340 0.000 0.000 0.232 200 R C 1.493 177.798 176.300 0.009 0.000 1.126 200 R CA 1.310 57.416 56.100 0.010 0.000 0.963 200 R CB -1.045 29.261 30.300 0.009 0.000 0.858 200 R HN 0.379 nan 8.270 nan 0.000 0.435 201 D N 0.300 120.704 120.400 0.007 0.000 2.103 201 D HA -0.135 4.505 4.640 0.000 0.000 0.199 201 D C 1.724 178.028 176.300 0.007 0.000 0.978 201 D CA 0.868 54.871 54.000 0.006 0.000 0.829 201 D CB -0.284 40.519 40.800 0.004 0.000 0.981 201 D HN 0.326 nan 8.370 nan 0.000 0.464 202 E N -0.044 120.160 120.200 0.006 0.000 2.160 202 E HA -0.173 4.178 4.350 0.000 0.000 0.195 202 E C 1.980 178.584 176.600 0.008 0.000 0.991 202 E CA 0.551 56.955 56.400 0.006 0.000 0.810 202 E CB -0.020 29.684 29.700 0.005 0.000 0.742 202 E HN 0.206 nan 8.360 nan 0.000 0.466 203 L N -0.124 121.104 121.223 0.009 0.000 2.168 203 L HA -0.035 4.305 4.340 0.000 0.000 0.203 203 L C 2.305 179.183 176.870 0.013 0.000 1.078 203 L CA 1.176 56.023 54.840 0.011 0.000 0.780 203 L CB -0.139 41.927 42.059 0.012 0.000 0.939 203 L HN 0.040 nan 8.230 nan 0.000 0.451 204 T N 0.045 114.607 114.554 0.013 0.000 2.737 204 T HA -0.272 4.079 4.350 0.000 0.000 0.269 204 T C 1.809 176.516 174.700 0.013 0.000 1.040 204 T CA 2.219 64.327 62.100 0.014 0.000 1.142 204 T CB -0.251 68.624 68.868 0.013 0.000 0.861 204 T HN 0.299 nan 8.240 nan 0.000 0.456 205 M N 0.488 120.094 119.600 0.010 0.000 2.156 205 M HA -0.047 4.433 4.480 0.000 0.000 0.264 205 M C 2.634 178.939 176.300 0.010 0.000 1.067 205 M CA 1.323 56.628 55.300 0.009 0.000 1.131 205 M CB -0.342 32.263 32.600 0.008 0.000 1.368 205 M HN 0.205 nan 8.290 nan 0.000 0.416 206 Q N 0.260 120.065 119.800 0.010 0.000 2.135 206 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 206 Q C 1.968 177.974 176.000 0.011 0.000 0.981 206 Q CA 1.125 56.934 55.803 0.009 0.000 0.856 206 Q CB -0.064 28.680 28.738 0.009 0.000 0.902 206 Q HN 0.503 nan 8.270 nan 0.000 0.425 207 I N 0.407 120.985 120.570 0.013 0.000 2.353 207 I HA -0.176 3.994 4.170 0.000 0.000 0.248 207 I C 1.877 178.002 176.117 0.014 0.000 1.119 207 I CA 1.321 62.630 61.300 0.015 0.000 1.417 207 I CB -1.024 36.987 38.000 0.018 0.000 1.078 207 I HN 0.240 nan 8.210 nan 0.000 0.421 208 E N 0.638 120.846 120.200 0.013 0.000 2.106 208 E HA -0.138 4.212 4.350 0.000 0.000 0.192 208 E C 2.139 178.745 176.600 0.011 0.000 0.984 208 E CA 1.576 57.983 56.400 0.012 0.000 0.806 208 E CB -0.003 29.704 29.700 0.012 0.000 0.750 208 E HN 0.398 nan 8.360 nan 0.000 0.458 209 T N 1.286 115.846 114.554 0.010 0.000 2.652 209 T HA -0.163 4.187 4.350 0.000 0.000 0.267 209 T C 1.751 176.458 174.700 0.010 0.000 1.039 209 T CA 0.978 63.084 62.100 0.010 0.000 1.153 209 T CB -0.214 68.659 68.868 0.009 0.000 0.863 209 T HN 0.016 nan 8.240 nan 0.000 0.428 210 L N 0.522 121.752 121.223 0.011 0.000 2.353 210 L HA 0.044 4.384 4.340 0.000 0.000 0.220 210 L C 2.504 179.381 176.870 0.011 0.000 1.133 210 L CA 1.311 56.158 54.840 0.012 0.000 0.798 210 L CB -0.430 41.637 42.059 0.012 0.000 0.922 210 L HN 0.111 nan 8.230 nan 0.000 0.445 211 R N -0.887 119.620 120.500 0.011 0.000 2.066 211 R HA -0.081 4.259 4.340 0.000 0.000 0.224 211 R C 2.459 178.765 176.300 0.010 0.000 1.122 211 R CA 1.252 57.358 56.100 0.009 0.000 0.974 211 R CB -0.039 30.267 30.300 0.010 0.000 0.871 211 R HN 0.469 nan 8.270 nan 0.000 0.435 212 S N 0.210 115.917 115.700 0.011 0.000 2.481 212 S HA -0.023 4.448 4.470 0.000 0.000 0.231 212 S C 1.525 176.133 174.600 0.015 0.000 0.996 212 S CA 0.434 58.642 58.200 0.013 0.000 0.942 212 S CB 0.067 63.275 63.200 0.013 0.000 0.768 212 S HN 0.268 nan 8.310 nan 0.000 0.520 213 E N 1.264 121.472 120.200 0.013 0.000 2.031 213 E HA -0.061 4.289 4.350 0.000 0.000 0.193 213 E C 2.239 178.849 176.600 0.017 0.000 0.994 213 E CA 1.348 57.757 56.400 0.015 0.000 0.800 213 E CB -0.446 29.262 29.700 0.013 0.000 0.752 213 E HN 0.456 nan 8.360 nan 0.000 0.447 214 V N 2.373 122.295 119.914 0.014 0.000 2.379 214 V HA -0.203 3.918 4.120 0.000 0.000 0.245 214 V C 2.118 178.220 176.094 0.014 0.000 1.044 214 V CA 1.318 63.624 62.300 0.011 0.000 1.036 214 V CB -0.519 31.305 31.823 0.000 0.000 0.664 214 V HN 0.252 nan 8.190 nan 0.000 0.453 215 N N 0.055 118.764 118.700 0.014 0.000 2.149 215 N HA -0.222 4.518 4.740 0.000 0.000 0.188 215 N C 2.071 177.606 175.510 0.042 0.000 1.019 215 N CA 1.522 54.586 53.050 0.023 0.000 0.857 215 N CB -0.209 38.290 38.487 0.020 0.000 0.997 215 N HN 0.419 nan 8.380 nan 0.000 0.426 216 R N 1.183 121.705 120.500 0.036 0.000 2.083 216 R HA -0.088 4.252 4.340 0.000 0.000 0.237 216 R C 2.321 178.655 176.300 0.056 0.000 1.137 216 R CA 1.092 57.216 56.100 0.040 0.000 0.951 216 R CB -0.280 30.037 30.300 0.028 0.000 0.851 216 R HN 0.171 nan 8.270 nan 0.000 0.434 217 L N 0.374 121.629 121.223 0.055 0.000 2.131 217 L HA -0.166 4.174 4.340 0.000 0.000 0.210 217 L C 2.311 179.253 176.870 0.120 0.000 1.092 217 L CA 1.050 55.934 54.840 0.072 0.000 0.759 217 L CB -0.225 41.866 42.059 0.053 0.000 0.903 217 L HN 0.281 nan 8.230 nan 0.000 0.435 218 I N -0.399 120.241 120.570 0.117 0.000 2.394 218 I HA -0.260 3.910 4.170 0.000 0.000 0.251 218 I C 1.783 178.064 176.117 0.272 0.000 1.136 218 I CA 1.000 62.419 61.300 0.198 0.000 1.425 218 I CB -0.344 37.717 38.000 0.101 0.000 1.079 218 I HN 0.232 nan 8.210 nan 0.000 0.425 219 D N 0.391 120.893 120.400 0.169 0.000 2.224 219 D HA -0.090 4.550 4.640 0.000 0.000 0.205 219 D C 2.344 178.723 176.300 0.132 0.000 0.965 219 D CA 0.854 54.937 54.000 0.139 0.000 0.852 219 D CB -0.077 40.774 40.800 0.086 0.000 0.947 219 D HN 0.172 nan 8.370 nan 0.000 0.494 220 S N -0.007 115.777 115.700 0.140 0.000 2.383 220 S HA -0.208 4.263 4.470 0.000 0.000 0.229 220 S C 1.815 176.505 174.600 0.150 0.000 1.030 220 S CA 0.618 58.897 58.200 0.132 0.000 1.002 220 S CB -0.491 62.780 63.200 0.119 0.000 0.829 220 S HN 0.418 nan 8.310 nan 0.000 0.467 221 Y N 2.576 122.903 120.300 0.046 0.000 2.165 221 Y HA -0.342 4.208 4.550 0.000 0.000 0.286 221 Y C 2.667 178.504 175.900 -0.104 0.000 1.155 221 Y CA 2.090 60.163 58.100 -0.045 0.000 1.164 221 Y CB -0.478 37.912 38.460 -0.117 0.000 0.978 221 Y HN 0.299 nan 8.280 nan 0.000 0.513 222 Q N -0.449 119.294 119.800 -0.095 0.000 2.142 222 Q HA -0.367 3.974 4.340 0.000 0.000 0.213 222 Q C 2.170 178.077 176.000 -0.156 0.000 1.004 222 Q CA 2.550 58.270 55.803 -0.138 0.000 0.883 222 Q CB -0.916 27.819 28.738 -0.005 0.000 0.939 222 Q HN 0.726 nan 8.270 nan 0.000 0.413 223 H N -1.515 117.458 119.070 -0.161 0.000 2.344 223 H HA 0.102 4.658 4.556 0.000 0.000 0.307 223 H C 1.891 177.107 175.328 -0.186 0.000 1.057 223 H CA 1.031 56.990 56.048 -0.149 0.000 1.373 223 H CB -0.246 29.465 29.762 -0.085 0.000 1.421 223 H HN 0.476 nan 8.280 nan 0.000 0.532 224 G N 1.183 109.854 108.800 -0.214 0.000 2.485 224 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 224 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 224 G C 1.919 176.625 174.900 -0.323 0.000 1.115 224 G CA 0.674 45.636 45.100 -0.230 0.000 0.751 224 G HN 0.376 nan 8.290 nan 0.000 0.567 225 R N 0.077 120.264 120.500 -0.522 0.000 2.081 225 R HA 0.023 4.363 4.340 0.000 0.000 0.235 225 R C 2.494 178.570 176.300 -0.372 0.000 1.131 225 R CA 1.212 56.984 56.100 -0.546 0.000 0.960 225 R CB -0.330 29.415 30.300 -0.925 0.000 0.856 225 R HN 0.425 nan 8.270 nan 0.000 0.436 226 I N 0.525 120.850 120.570 -0.408 0.000 2.286 226 I HA -0.246 3.925 4.170 0.000 0.000 0.248 226 I C 2.189 178.098 176.117 -0.347 0.000 1.115 226 I CA 0.897 61.977 61.300 -0.366 0.000 1.392 226 I CB -0.080 37.693 38.000 -0.379 0.000 1.065 226 I HN 0.046 nan 8.210 nan 0.000 0.418 227 V N -0.265 119.412 119.914 -0.395 0.000 2.427 227 V HA -0.270 3.850 4.120 0.000 0.000 0.248 227 V C 2.538 178.529 176.094 -0.171 0.000 1.051 227 V CA 2.159 64.290 62.300 -0.281 0.000 1.048 227 V CB -0.493 31.164 31.823 -0.277 0.000 0.666 227 V HN 0.467 nan 8.190 nan 0.000 0.456 228 S N 0.606 116.210 115.700 -0.160 0.000 2.345 228 S HA -0.152 4.318 4.470 0.000 0.000 0.219 228 S C 1.651 176.202 174.600 -0.082 0.000 1.031 228 S CA 1.589 59.736 58.200 -0.087 0.000 0.984 228 S CB -0.070 63.099 63.200 -0.052 0.000 0.874 228 S HN 0.871 nan 8.310 nan 0.000 0.451 229 E N -0.647 119.484 120.200 -0.115 0.000 2.714 229 E HA 0.476 4.826 4.350 0.000 0.000 0.219 229 E C 0.611 177.130 176.600 -0.136 0.000 0.979 229 E CA -0.041 56.300 56.400 -0.099 0.000 1.092 229 E CB 0.433 30.090 29.700 -0.073 0.000 1.049 229 E HN 0.526 nan 8.360 nan 0.000 0.487 230 G N 0.620 109.306 108.800 -0.190 0.000 2.707 230 G HA2 -0.200 3.761 3.960 0.000 0.000 0.686 230 G HA3 -0.200 3.761 3.960 0.000 0.000 0.686 230 G C -0.534 174.192 174.900 -0.290 0.000 1.315 230 G CA -0.494 44.456 45.100 -0.250 0.000 0.832 230 G HN 0.153 nan 8.290 nan 0.000 0.573 231 V N 1.477 121.147 119.914 -0.405 0.000 2.408 231 V HA 0.466 4.586 4.120 0.000 0.000 0.267 231 V C 1.211 177.180 176.094 -0.209 0.000 1.047 231 V CA 0.339 62.418 62.300 -0.368 0.000 0.937 231 V CB 1.006 32.478 31.823 -0.585 0.000 0.999 231 V HN 1.529 nan 8.190 nan 0.000 0.472 232 S N 3.586 119.201 115.700 -0.142 0.000 2.429 232 S HA 0.332 4.802 4.470 0.000 0.000 0.292 232 S C 0.256 174.832 174.600 -0.039 0.000 1.183 232 S CA -0.517 57.635 58.200 -0.080 0.000 1.088 232 S CB 0.170 63.323 63.200 -0.080 0.000 1.018 232 S HN 0.915 nan 8.310 nan 0.000 0.511 233 T N 0.180 114.737 114.554 0.005 0.000 2.807 233 T HA 0.619 4.970 4.350 0.000 0.000 0.279 233 T C -0.397 174.308 174.700 0.008 0.000 0.993 233 T CA -0.830 61.291 62.100 0.035 0.000 0.970 233 T CB 1.140 70.086 68.868 0.129 0.000 0.950 233 T HN 0.446 nan 8.240 nan 0.000 0.441 234 V N 4.599 124.500 119.914 -0.022 0.000 2.398 234 V HA 0.426 4.547 4.120 0.000 0.000 0.286 234 V C 0.149 176.211 176.094 -0.054 0.000 1.026 234 V CA -0.952 61.327 62.300 -0.036 0.000 0.868 234 V CB 1.258 33.052 31.823 -0.048 0.000 0.982 234 V HN 0.901 nan 8.190 nan 0.000 0.443 235 I N 4.771 125.310 120.570 -0.052 0.000 2.291 235 I HA 0.557 4.727 4.170 0.000 0.000 0.292 235 I C 0.594 176.646 176.117 -0.108 0.000 1.064 235 I CA 0.175 61.424 61.300 -0.086 0.000 1.269 235 I CB 0.917 38.874 38.000 -0.072 0.000 1.418 235 I HN 0.725 nan 8.210 nan 0.000 0.485 236 A N 4.771 127.502 122.820 -0.149 0.000 2.340 236 A HA 0.960 5.281 4.320 0.000 0.000 0.331 236 A C 0.188 177.497 177.584 -0.458 0.000 1.140 236 A CA -0.093 51.838 52.037 -0.177 0.000 0.801 236 A CB 1.481 20.464 19.000 -0.030 0.000 1.234 236 A HN 0.779 nan 8.150 nan 0.000 0.469 237 G N 0.789 109.335 108.800 -0.424 0.000 2.899 237 G HA2 0.534 4.494 3.960 0.000 0.000 0.137 237 G HA3 0.534 4.494 3.960 0.000 0.000 0.137 237 G C -1.195 173.551 174.900 -0.257 0.000 1.198 237 G CA -0.422 44.324 45.100 -0.590 0.000 1.126 237 G HN 0.627 nan 8.290 nan 0.000 0.589 238 K N 0.554 120.866 120.400 -0.147 0.000 2.466 238 K HA 0.491 4.811 4.320 0.000 0.000 0.260 238 K C -2.790 173.788 176.600 -0.036 0.000 1.011 238 K CA -1.729 54.535 56.287 -0.039 0.000 0.871 238 K CB 2.314 34.818 32.500 0.006 0.000 1.404 238 K HN 0.247 nan 8.250 nan 0.000 0.450 239 P HA -0.010 nan 4.420 nan 0.000 0.260 239 P C -0.600 176.691 177.300 -0.016 0.000 1.185 239 P CA 0.341 63.434 63.100 -0.012 0.000 0.763 239 P CB -0.024 31.675 31.700 -0.001 0.000 0.776 240 N N 1.506 120.192 118.700 -0.023 0.000 2.726 240 N HA -0.183 4.558 4.740 0.000 0.000 0.253 240 N C 0.603 176.096 175.510 -0.029 0.000 1.059 240 N CA 1.106 54.142 53.050 -0.023 0.000 0.701 240 N CB -1.358 37.121 38.487 -0.014 0.000 0.899 240 N HN 0.607 nan 8.380 nan 0.000 0.548 241 A N -0.539 122.252 122.820 -0.047 0.000 2.252 241 A HA 0.565 4.885 4.320 0.000 0.000 0.213 241 A C 1.553 179.101 177.584 -0.061 0.000 1.188 241 A CA 1.167 53.169 52.037 -0.058 0.000 0.863 241 A CB 0.263 19.204 19.000 -0.100 0.000 0.893 241 A HN 1.353 nan 8.150 nan 0.000 0.495 242 G N 0.018 108.785 108.800 -0.056 0.000 2.167 242 G HA2 -0.210 3.750 3.960 0.000 0.000 0.194 242 G HA3 -0.210 3.750 3.960 0.000 0.000 0.194 242 G C 0.662 175.525 174.900 -0.063 0.000 1.027 242 G CA 0.521 45.589 45.100 -0.053 0.000 0.717 242 G HN 0.436 nan 8.290 nan 0.000 0.501 243 K N 0.214 120.573 120.400 -0.069 0.000 2.025 243 K HA -0.004 4.316 4.320 0.000 0.000 0.207 243 K C 2.692 179.259 176.600 -0.054 0.000 1.049 243 K CA 1.629 57.873 56.287 -0.072 0.000 0.933 243 K CB -0.211 32.242 32.500 -0.079 0.000 0.714 243 K HN 0.325 nan 8.250 nan 0.000 0.438 244 S N 0.606 116.280 115.700 -0.043 0.000 2.356 244 S HA -0.143 4.327 4.470 0.000 0.000 0.223 244 S C 2.125 176.703 174.600 -0.036 0.000 1.032 244 S CA 2.000 60.180 58.200 -0.034 0.000 1.005 244 S CB -0.563 62.621 63.200 -0.027 0.000 0.867 244 S HN 0.518 nan 8.310 nan 0.000 0.449 245 T N 1.318 115.848 114.554 -0.040 0.000 2.867 245 T HA -0.004 4.346 4.350 0.000 0.000 0.268 245 T C 1.736 176.403 174.700 -0.054 0.000 1.057 245 T CA 0.977 63.051 62.100 -0.043 0.000 1.136 245 T CB -0.459 68.385 68.868 -0.040 0.000 0.874 245 T HN 0.228 nan 8.240 nan 0.000 0.466 246 L N 0.681 121.867 121.223 -0.062 0.000 2.044 246 L HA 0.281 4.621 4.340 0.000 0.000 0.205 246 L C 2.355 179.178 176.870 -0.079 0.000 1.075 246 L CA 1.297 56.090 54.840 -0.078 0.000 0.747 246 L CB -0.909 41.101 42.059 -0.082 0.000 0.903 246 L HN 0.252 nan 8.230 nan 0.000 0.435 247 L N -0.198 120.992 121.223 -0.054 0.000 2.013 247 L HA -0.282 4.059 4.340 0.000 0.000 0.212 247 L C 2.404 179.253 176.870 -0.035 0.000 1.073 247 L CA 1.789 56.610 54.840 -0.032 0.000 0.753 247 L CB -0.496 41.554 42.059 -0.015 0.000 0.890 247 L HN 0.474 nan 8.230 nan 0.000 0.432 248 N N -0.955 117.722 118.700 -0.038 0.000 2.142 248 N HA -0.166 4.574 4.740 0.000 0.000 0.186 248 N C 1.701 177.179 175.510 -0.054 0.000 1.023 248 N CA 2.091 55.120 53.050 -0.035 0.000 0.852 248 N CB -0.167 38.303 38.487 -0.029 0.000 0.998 248 N HN 0.528 nan 8.380 nan 0.000 0.424 249 T N -0.762 113.746 114.554 -0.076 0.000 3.023 249 T HA 0.072 4.423 4.350 0.000 0.000 0.266 249 T C 2.107 176.715 174.700 -0.155 0.000 1.093 249 T CA 0.320 62.361 62.100 -0.097 0.000 1.129 249 T CB -0.310 68.501 68.868 -0.095 0.000 0.899 249 T HN 0.074 nan 8.240 nan 0.000 0.491 250 L N -0.044 121.062 121.223 -0.195 0.000 2.275 250 L HA 0.238 4.578 4.340 0.000 0.000 0.215 250 L C 1.125 177.808 176.870 -0.313 0.000 1.119 250 L CA 0.636 55.253 54.840 -0.372 0.000 0.790 250 L CB -0.294 41.534 42.059 -0.386 0.000 0.919 250 L HN 0.297 nan 8.230 nan 0.000 0.443 271 E N -0.117 120.099 120.200 0.026 0.000 2.458 271 E HA 0.217 4.567 4.350 0.000 0.000 0.264 271 E C -0.129 176.506 176.600 0.060 0.000 1.097 271 E CA 0.931 57.355 56.400 0.039 0.000 0.973 271 E CB 0.429 30.156 29.700 0.044 0.000 0.963 271 E HN 0.627 nan 8.360 nan 0.000 0.451 272 C N 0.470 119.815 119.300 0.075 0.000 3.311 272 C HA 0.765 5.226 4.460 0.000 0.000 0.325 272 C C -0.967 174.114 174.990 0.152 0.000 1.352 272 C CA -1.238 57.835 59.018 0.092 0.000 1.308 272 C CB 0.082 27.823 27.740 0.001 0.000 1.619 272 C HN 0.762 nan 8.230 nan 0.000 0.469 273 F N 0.188 120.189 119.950 0.086 0.000 2.613 273 F HA 0.968 5.496 4.527 0.000 0.000 0.342 273 F C -0.978 174.917 175.800 0.158 0.000 1.066 273 F CA -1.556 56.498 58.000 0.090 0.000 1.002 273 F CB 0.669 39.701 39.000 0.053 0.000 1.319 273 F HN 0.516 nan 8.300 nan 0.000 0.495 274 I N 1.008 121.773 120.570 0.325 0.000 2.530 274 I HA 0.473 4.643 4.170 0.000 0.000 0.297 274 I C -1.143 175.262 176.117 0.481 0.000 1.011 274 I CA -0.387 61.062 61.300 0.249 0.000 1.107 274 I CB 1.885 39.973 38.000 0.147 0.000 1.285 274 I HN 0.838 nan 8.210 nan 0.000 0.436 275 H N 3.800 123.069 119.070 0.331 0.000 3.026 275 H HA 0.308 4.865 4.556 0.000 0.000 0.352 275 H C -0.795 174.674 175.328 0.235 0.000 1.090 275 H CA -0.584 55.648 56.048 0.306 0.000 1.268 275 H CB 1.148 31.140 29.762 0.382 0.000 1.816 275 H HN 0.602 nan 8.280 nan 0.000 0.518 276 D N 4.764 124.940 120.400 -0.373 0.000 2.735 276 D HA -0.241 4.399 4.640 0.000 0.000 0.235 276 D C -0.269 176.031 176.300 0.000 0.000 1.175 276 D CA 1.622 55.501 54.000 -0.201 0.000 0.683 276 D CB -0.731 39.978 40.800 -0.151 0.000 1.008 276 D HN 0.921 nan 8.370 nan 0.000 0.416 277 K N -1.642 118.762 120.400 0.006 0.000 3.078 277 K HA -0.261 4.059 4.320 0.000 0.000 0.261 277 K C -0.881 175.740 176.600 0.036 0.000 0.947 277 K CA 1.562 57.865 56.287 0.027 0.000 0.702 277 K CB -2.667 29.843 32.500 0.018 0.000 1.318 277 K HN 0.377 nan 8.250 nan 0.000 0.473 278 T N 0.694 115.294 114.554 0.076 0.000 2.928 278 T HA 0.419 4.769 4.350 0.000 0.000 0.296 278 T C -0.437 174.243 174.700 -0.033 0.000 1.000 278 T CA -0.864 61.231 62.100 -0.009 0.000 0.989 278 T CB 1.696 70.556 68.868 -0.013 0.000 1.005 278 T HN 0.315 nan 8.240 nan 0.000 0.442 279 M N 3.255 122.739 119.600 -0.194 0.000 2.249 279 M HA 0.553 5.034 4.480 0.000 0.000 0.351 279 M C -1.579 174.449 176.300 -0.454 0.000 1.180 279 M CA -0.378 54.803 55.300 -0.198 0.000 1.127 279 M CB 0.416 32.921 32.600 -0.157 0.000 1.546 279 M HN 0.563 nan 8.290 nan 0.000 0.461 280 F N 3.193 122.846 119.950 -0.495 0.000 2.477 280 F HA 0.431 4.958 4.527 0.000 0.000 0.335 280 F C 0.095 175.657 175.800 -0.396 0.000 1.130 280 F CA -0.686 56.989 58.000 -0.541 0.000 0.948 280 F CB 1.236 39.656 39.000 -0.967 0.000 1.154 280 F HN 0.463 nan 8.300 nan 0.000 0.439 281 R N 4.401 124.838 120.500 -0.105 0.000 2.205 281 R HA 0.512 4.852 4.340 0.000 0.000 0.342 281 R C -1.228 175.073 176.300 0.001 0.000 1.058 281 R CA -0.585 55.482 56.100 -0.055 0.000 0.904 281 R CB 0.305 30.561 30.300 -0.073 0.000 1.089 281 R HN 0.604 nan 8.270 nan 0.000 0.471 282 L N 2.767 124.013 121.223 0.039 0.000 2.399 282 L HA 0.482 4.823 4.340 0.000 0.000 0.266 282 L C 0.521 177.408 176.870 0.029 0.000 1.114 282 L CA 0.469 55.346 54.840 0.062 0.000 0.804 282 L CB 1.804 43.932 42.059 0.115 0.000 1.146 282 L HN 0.757 nan 8.230 nan 0.000 0.451 283 T N 0.472 115.036 114.554 0.017 0.000 2.733 283 T HA 0.462 4.812 4.350 0.000 0.000 0.312 283 T C -1.892 172.804 174.700 -0.006 0.000 1.590 283 T CA -0.603 61.499 62.100 0.003 0.000 1.005 283 T CB 1.136 70.001 68.868 -0.006 0.000 1.528 283 T HN 0.601 nan 8.240 nan 0.000 0.496 306 K N 2.118 122.514 120.400 -0.007 0.000 2.972 306 K HA 0.323 4.644 4.320 0.000 0.000 0.209 306 K C 0.294 176.863 176.600 -0.052 0.000 1.128 306 K CA -0.303 55.972 56.287 -0.019 0.000 1.024 306 K CB 0.548 33.036 32.500 -0.019 0.000 0.754 306 K HN 0.794 nan 8.250 nan 0.000 0.454 307 M N 2.123 121.684 119.600 -0.064 0.000 2.066 307 M HA -0.011 4.469 4.480 0.000 0.000 0.259 307 M C 0.757 176.859 176.300 -0.331 0.000 1.074 307 M CA 1.540 56.736 55.300 -0.173 0.000 1.114 307 M CB -0.425 32.112 32.600 -0.104 0.000 1.306 307 M HN 0.363 nan 8.290 nan 0.000 0.411 308 A N 0.996 123.703 122.820 -0.189 0.000 2.498 308 A HA 0.141 4.461 4.320 0.000 0.000 0.239 308 A C 0.433 177.994 177.584 -0.037 0.000 1.068 308 A CA 0.280 52.286 52.037 -0.053 0.000 0.766 308 A CB -0.489 18.597 19.000 0.143 0.000 1.003 308 A HN 0.616 nan 8.150 nan 0.000 0.497 309 E N -0.983 119.210 120.200 -0.013 0.000 2.264 309 E HA -0.110 4.240 4.350 0.000 0.000 0.223 309 E C -0.340 176.230 176.600 -0.050 0.000 1.220 309 E CA 0.501 56.890 56.400 -0.018 0.000 0.692 309 E CB -1.402 28.297 29.700 -0.002 0.000 1.203 309 E HN 1.600 nan 8.360 nan 0.000 0.384 310 A N 1.559 124.339 122.820 -0.066 0.000 2.398 310 A HA 0.438 4.758 4.320 0.000 0.000 0.301 310 A C 0.455 178.013 177.584 -0.043 0.000 1.041 310 A CA -0.440 51.556 52.037 -0.068 0.000 0.711 310 A CB 1.274 20.220 19.000 -0.089 0.000 1.240 310 A HN 0.211 nan 8.150 nan 0.000 0.420 311 D N 0.671 121.044 120.400 -0.045 0.000 2.117 311 D HA -0.029 4.611 4.640 0.000 0.000 0.198 311 D C 0.261 176.567 176.300 0.011 0.000 0.982 311 D CA 1.536 55.520 54.000 -0.027 0.000 0.828 311 D CB 0.163 40.925 40.800 -0.065 0.000 0.967 311 D HN 0.359 nan 8.370 nan 0.000 0.464 312 L N 0.625 121.855 121.223 0.011 0.000 2.406 312 L HA 0.406 4.746 4.340 0.000 0.000 0.272 312 L C -1.378 175.483 176.870 -0.016 0.000 0.980 312 L CA -0.511 54.349 54.840 0.033 0.000 0.831 312 L CB 1.919 44.034 42.059 0.094 0.000 1.253 312 L HN -0.205 nan 8.230 nan 0.000 0.406 313 I N 6.173 126.702 120.570 -0.070 0.000 2.362 313 I HA 0.361 4.531 4.170 0.000 0.000 0.289 313 I C -0.795 175.082 176.117 -0.401 0.000 0.994 313 I CA -0.482 60.703 61.300 -0.191 0.000 1.158 313 I CB 1.434 39.352 38.000 -0.137 0.000 1.315 313 I HN 0.461 nan 8.210 nan 0.000 0.451 314 L N 7.040 128.101 121.223 -0.270 0.000 2.265 314 L HA 0.357 4.697 4.340 0.000 0.000 0.289 314 L C -0.807 175.919 176.870 -0.241 0.000 1.033 314 L CA -0.593 54.089 54.840 -0.264 0.000 0.814 314 L CB 0.692 42.668 42.059 -0.140 0.000 1.203 314 L HN 0.492 nan 8.230 nan 0.000 0.423 315 Y N 4.447 124.515 120.300 -0.385 0.000 2.353 315 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 315 Y C -0.699 175.161 175.900 -0.067 0.000 0.972 315 Y CA -0.615 57.387 58.100 -0.164 0.000 1.157 315 Y CB 1.253 39.706 38.460 -0.010 0.000 1.157 315 Y HN 0.447 nan 8.280 nan 0.000 0.495 316 L N 8.174 129.164 121.223 -0.388 0.000 2.282 316 L HA 0.580 4.920 4.340 0.000 0.000 0.288 316 L C -1.372 175.361 176.870 -0.228 0.000 1.033 316 L CA -0.653 54.057 54.840 -0.217 0.000 0.807 316 L CB 1.142 43.080 42.059 -0.202 0.000 1.209 316 L HN 0.688 nan 8.230 nan 0.000 0.423 317 L N 1.453 122.670 121.223 -0.009 0.000 2.388 317 L HA 0.671 5.011 4.340 0.000 0.000 0.264 317 L C -0.701 176.183 176.870 0.024 0.000 0.998 317 L CA -0.675 54.198 54.840 0.055 0.000 0.817 317 L CB 1.712 43.897 42.059 0.210 0.000 1.338 317 L HN 0.429 nan 8.230 nan 0.000 0.414 318 D N 2.873 123.284 120.400 0.018 0.000 2.383 318 D HA 0.130 4.770 4.640 0.000 0.000 0.245 318 D C -0.301 176.010 176.300 0.019 0.000 1.263 318 D CA -0.113 53.892 54.000 0.008 0.000 0.936 318 D CB 0.679 41.480 40.800 0.002 0.000 1.053 318 D HN 0.666 nan 8.370 nan 0.000 0.507 319 L N 4.721 125.953 121.223 0.014 0.000 2.660 319 L HA 0.212 4.552 4.340 0.000 0.000 0.272 319 L C 1.626 178.504 176.870 0.013 0.000 1.194 319 L CA 1.521 56.370 54.840 0.016 0.000 0.945 319 L CB -0.134 41.931 42.059 0.008 0.000 1.212 319 L HN 0.700 nan 8.230 nan 0.000 0.490 320 G N 2.421 111.231 108.800 0.017 0.000 3.163 320 G HA2 -0.506 3.454 3.960 0.000 0.000 0.227 320 G HA3 -0.506 3.454 3.960 0.000 0.000 0.227 320 G C 1.063 175.970 174.900 0.013 0.000 1.300 320 G CA 0.890 45.998 45.100 0.013 0.000 0.867 320 G HN 1.192 nan 8.290 nan 0.000 0.533 321 T N 0.584 115.144 114.554 0.010 0.000 2.996 321 T HA 0.288 4.639 4.350 0.000 0.000 0.271 321 T C 1.036 175.743 174.700 0.011 0.000 1.126 321 T CA 2.207 64.311 62.100 0.008 0.000 1.103 321 T CB -0.202 68.668 68.868 0.003 0.000 0.870 321 T HN 0.794 nan 8.240 nan 0.000 0.528 322 E N 1.247 121.458 120.200 0.018 0.000 2.406 322 E HA 0.170 4.520 4.350 0.000 0.000 0.258 322 E C 1.528 178.140 176.600 0.021 0.000 1.043 322 E CA -0.207 56.208 56.400 0.024 0.000 0.929 322 E CB 0.586 30.309 29.700 0.039 0.000 0.969 322 E HN 0.622 nan 8.360 nan 0.000 0.462 323 R N 3.364 123.875 120.500 0.018 0.000 2.091 323 R HA -0.120 4.220 4.340 0.000 0.000 0.238 323 R C 0.251 176.560 176.300 0.016 0.000 1.136 323 R CA 0.915 57.024 56.100 0.014 0.000 0.959 323 R CB -0.251 30.057 30.300 0.012 0.000 0.856 323 R HN 0.329 nan 8.270 nan 0.000 0.437 324 L N 1.659 122.894 121.223 0.020 0.000 2.318 324 L HA 0.230 4.570 4.340 0.000 0.000 0.277 324 L C -0.490 176.395 176.870 0.025 0.000 1.008 324 L CA -0.287 54.565 54.840 0.020 0.000 0.846 324 L CB 1.694 43.765 42.059 0.019 0.000 1.220 324 L HN 0.052 nan 8.230 nan 0.000 0.423 325 D N 0.666 121.078 120.400 0.021 0.000 2.271 325 D HA -0.104 4.537 4.640 0.000 0.000 0.206 325 D C 1.114 177.426 176.300 0.020 0.000 0.967 325 D CA 0.860 54.875 54.000 0.025 0.000 0.867 325 D CB 0.399 41.211 40.800 0.020 0.000 0.960 325 D HN 0.661 nan 8.370 nan 0.000 0.509 326 D N 0.490 120.897 120.400 0.012 0.000 2.370 326 D HA -0.126 4.515 4.640 0.000 0.000 0.256 326 D C -0.254 176.047 176.300 0.001 0.000 1.197 326 D CA 0.281 54.284 54.000 0.004 0.000 0.922 326 D CB -0.361 40.439 40.800 -0.000 0.000 0.911 326 D HN 0.139 nan 8.370 nan 0.000 0.517 327 E N 0.721 120.928 120.200 0.013 0.000 2.452 327 E HA 0.118 4.468 4.350 0.000 0.000 0.293 327 E C 1.065 177.662 176.600 -0.006 0.000 1.535 327 E CA -0.130 56.278 56.400 0.013 0.000 1.816 327 E CB -0.222 29.505 29.700 0.044 0.000 1.494 327 E HN 0.582 nan 8.360 nan 0.000 0.464 328 L N -2.692 118.512 121.223 -0.031 0.000 2.693 328 L HA 0.212 4.552 4.340 0.000 0.000 0.235 328 L C 1.684 178.496 176.870 -0.097 0.000 1.127 328 L CA 0.014 54.811 54.840 -0.071 0.000 0.914 328 L CB -0.310 41.724 42.059 -0.042 0.000 1.193 328 L HN -0.088 nan 8.230 nan 0.000 0.502 329 T N -2.645 111.867 114.554 -0.071 0.000 2.812 329 T HA -0.153 4.197 4.350 0.000 0.000 0.264 329 T C 1.679 176.321 174.700 -0.096 0.000 1.042 329 T CA 1.345 63.400 62.100 -0.075 0.000 1.140 329 T CB -0.251 68.589 68.868 -0.046 0.000 0.870 329 T HN 0.325 nan 8.240 nan 0.000 0.445 330 E N 1.967 122.118 120.200 -0.082 0.000 2.130 330 E HA -0.153 4.197 4.350 0.000 0.000 0.196 330 E C 1.958 178.441 176.600 -0.195 0.000 0.998 330 E CA 1.473 57.826 56.400 -0.079 0.000 0.806 330 E CB -0.665 29.033 29.700 -0.004 0.000 0.738 330 E HN 0.798 nan 8.360 nan 0.000 0.459 331 I N -1.418 118.944 120.570 -0.347 0.000 2.617 331 I HA 0.039 4.209 4.170 0.000 0.000 0.256 331 I C 2.303 178.199 176.117 -0.368 0.000 1.167 331 I CA 1.018 62.002 61.300 -0.526 0.000 1.469 331 I CB -0.113 37.469 38.000 -0.696 0.000 1.098 331 I HN -0.048 nan 8.210 nan 0.000 0.436 332 R N 0.795 121.133 120.500 -0.270 0.000 2.119 332 R HA -0.057 4.283 4.340 0.000 0.000 0.222 332 R C 2.088 178.247 176.300 -0.235 0.000 1.088 332 R CA 1.355 57.300 56.100 -0.258 0.000 0.984 332 R CB -0.087 30.111 30.300 -0.169 0.000 0.884 332 R HN 0.514 nan 8.270 nan 0.000 0.447 333 E N 0.147 120.244 120.200 -0.172 0.000 2.106 333 E HA -0.180 4.170 4.350 0.000 0.000 0.192 333 E C 1.888 178.413 176.600 -0.125 0.000 0.984 333 E CA 0.927 57.252 56.400 -0.126 0.000 0.806 333 E CB 0.048 29.702 29.700 -0.078 0.000 0.750 333 E HN 0.161 nan 8.360 nan 0.000 0.458 334 L N 1.337 122.504 121.223 -0.093 0.000 2.056 334 L HA -0.177 4.163 4.340 0.000 0.000 0.207 334 L C 2.354 179.206 176.870 -0.030 0.000 1.078 334 L CA 1.462 56.329 54.840 0.045 0.000 0.749 334 L CB -0.287 41.942 42.059 0.284 0.000 0.901 334 L HN -0.024 nan 8.230 nan 0.000 0.433 335 K N -0.187 119.960 120.400 -0.421 0.000 2.097 335 K HA -0.145 4.176 4.320 0.000 0.000 0.206 335 K C 1.885 178.347 176.600 -0.231 0.000 1.049 335 K CA 1.406 57.357 56.287 -0.559 0.000 0.933 335 K CB -0.027 31.914 32.500 -0.933 0.000 0.717 335 K HN 0.319 nan 8.250 nan 0.000 0.442 336 A N 0.372 123.067 122.820 -0.209 0.000 2.119 336 A HA 0.089 4.409 4.320 0.000 0.000 0.216 336 A C 2.005 179.500 177.584 -0.148 0.000 1.152 336 A CA 1.256 53.206 52.037 -0.145 0.000 0.708 336 A CB -0.210 18.712 19.000 -0.130 0.000 0.805 336 A HN 0.406 nan 8.150 nan 0.000 0.460 337 A N -1.441 121.250 122.820 -0.216 0.000 2.132 337 A HA 0.153 4.473 4.320 0.000 0.000 0.213 337 A C 0.718 177.931 177.584 -0.618 0.000 1.154 337 A CA 0.332 52.128 52.037 -0.402 0.000 0.753 337 A CB -0.092 18.616 19.000 -0.487 0.000 0.826 337 A HN 0.516 nan 8.150 nan 0.000 0.469 338 H N -1.046 118.046 119.070 0.036 0.000 2.429 338 H HA 0.224 4.780 4.556 0.000 0.000 0.231 338 H C -2.401 172.961 175.328 0.057 0.000 1.416 338 H CA -1.415 54.670 56.048 0.061 0.000 1.443 338 H CB 0.509 30.334 29.762 0.106 0.000 1.591 338 H HN 0.229 nan 8.280 nan 0.000 0.507 339 P HA -0.010 nan 4.420 nan 0.000 0.229 339 P C 1.566 178.916 177.300 0.084 0.000 1.160 339 P CA 0.715 63.854 63.100 0.065 0.000 0.777 339 P CB 0.378 32.094 31.700 0.025 0.000 0.814 340 A N -0.552 122.327 122.820 0.100 0.000 2.121 340 A HA 0.252 4.572 4.320 0.000 0.000 0.218 340 A C 1.349 178.985 177.584 0.086 0.000 1.154 340 A CA 0.871 52.957 52.037 0.083 0.000 0.679 340 A CB -0.960 18.086 19.000 0.077 0.000 0.795 340 A HN 0.274 nan 8.150 nan 0.000 0.458 341 A N -0.370 122.524 122.820 0.124 0.000 2.282 341 A HA 0.554 4.874 4.320 0.000 0.000 0.319 341 A C 0.258 177.930 177.584 0.147 0.000 1.121 341 A CA -0.608 51.504 52.037 0.124 0.000 0.836 341 A CB 0.436 19.527 19.000 0.151 0.000 1.146 341 A HN 0.286 nan 8.150 nan 0.000 0.494 342 K N 0.528 121.005 120.400 0.128 0.000 2.174 342 K HA 0.444 4.764 4.320 0.000 0.000 0.275 342 K C -1.813 174.910 176.600 0.205 0.000 1.015 342 K CA -0.069 56.310 56.287 0.153 0.000 0.933 342 K CB 0.511 33.081 32.500 0.116 0.000 1.025 342 K HN 0.537 nan 8.250 nan 0.000 0.463 343 F N 4.494 124.484 119.950 0.068 0.000 2.520 343 F HA 0.463 4.990 4.527 0.000 0.000 0.322 343 F C -1.236 174.603 175.800 0.065 0.000 1.103 343 F CA -0.761 57.281 58.000 0.071 0.000 0.926 343 F CB 1.159 40.197 39.000 0.062 0.000 1.154 343 F HN 0.313 nan 8.300 nan 0.000 0.453 344 L N 4.474 125.614 121.223 -0.138 0.000 2.438 344 L HA 0.444 4.784 4.340 0.000 0.000 0.270 344 L C -0.835 175.995 176.870 -0.066 0.000 0.972 344 L CA -0.622 54.211 54.840 -0.012 0.000 0.831 344 L CB 2.582 44.622 42.059 -0.032 0.000 1.273 344 L HN 0.558 nan 8.230 nan 0.000 0.405 345 T N 2.389 117.010 114.554 0.112 0.000 2.771 345 T HA 0.398 4.748 4.350 0.000 0.000 0.291 345 T C -0.133 174.601 174.700 0.057 0.000 0.954 345 T CA -0.416 61.773 62.100 0.148 0.000 1.045 345 T CB 1.473 70.465 68.868 0.207 0.000 0.917 345 T HN 0.176 nan 8.240 nan 0.000 0.484 346 V N 2.989 122.931 119.914 0.047 0.000 2.293 346 V HA 0.546 4.666 4.120 0.000 0.000 0.275 346 V C 0.473 176.574 176.094 0.012 0.000 1.021 346 V CA -1.165 61.131 62.300 -0.007 0.000 0.815 346 V CB 0.826 32.618 31.823 -0.050 0.000 1.025 346 V HN 1.088 nan 8.190 nan 0.000 0.448 347 A N 4.266 127.092 122.820 0.010 0.000 2.410 347 A HA 0.444 4.764 4.320 0.000 0.000 0.292 347 A C 0.260 177.838 177.584 -0.009 0.000 1.232 347 A CA -0.010 52.035 52.037 0.014 0.000 0.893 347 A CB -0.311 18.698 19.000 0.014 0.000 1.131 347 A HN 0.762 nan 8.150 nan 0.000 0.530 348 N N 1.470 120.162 118.700 -0.013 0.000 2.458 348 N HA 0.276 5.016 4.740 0.000 0.000 0.271 348 N C -0.359 175.140 175.510 -0.019 0.000 1.210 348 N CA -0.173 52.862 53.050 -0.026 0.000 0.978 348 N CB 0.284 38.748 38.487 -0.039 0.000 1.206 348 N HN 0.539 nan 8.380 nan 0.000 0.536 349 K N 0.478 120.864 120.400 -0.024 0.000 3.372 349 K HA -0.184 4.137 4.320 0.000 0.000 0.272 349 K C 0.168 176.759 176.600 -0.015 0.000 1.037 349 K CA 0.102 56.378 56.287 -0.019 0.000 0.777 349 K CB -1.599 30.892 32.500 -0.016 0.000 1.347 349 K HN 0.405 nan 8.250 nan 0.000 0.460 350 L N 1.322 122.535 121.223 -0.017 0.000 2.395 350 L HA -0.088 4.252 4.340 0.000 0.000 0.218 350 L C 2.093 178.955 176.870 -0.012 0.000 1.130 350 L CA 1.993 56.825 54.840 -0.014 0.000 0.826 350 L CB 0.004 42.053 42.059 -0.017 0.000 0.941 350 L HN 0.445 nan 8.230 nan 0.000 0.451 351 D N -0.585 119.807 120.400 -0.014 0.000 2.249 351 D HA -0.205 4.435 4.640 0.000 0.000 0.205 351 D C 1.977 178.271 176.300 -0.010 0.000 0.962 351 D CA 1.029 55.022 54.000 -0.012 0.000 0.860 351 D CB -0.217 40.574 40.800 -0.014 0.000 0.955 351 D HN 0.416 nan 8.370 nan 0.000 0.505 352 R N 1.408 121.902 120.500 -0.009 0.000 2.153 352 R HA 0.264 4.604 4.340 0.000 0.000 0.218 352 R C 0.947 177.244 176.300 -0.005 0.000 1.072 352 R CA 0.743 56.838 56.100 -0.007 0.000 0.990 352 R CB -0.645 29.650 30.300 -0.007 0.000 0.889 352 R HN 0.121 nan 8.270 nan 0.000 0.452 353 A N 0.561 123.378 122.820 -0.005 0.000 2.309 353 A HA 0.752 5.072 4.320 0.000 0.000 0.298 353 A C 0.769 178.352 177.584 -0.003 0.000 1.165 353 A CA -0.167 51.868 52.037 -0.003 0.000 0.821 353 A CB 0.885 19.884 19.000 -0.002 0.000 1.102 353 A HN 0.408 nan 8.150 nan 0.000 0.500 354 A N 2.729 125.548 122.820 -0.001 0.000 2.260 354 A HA 0.135 4.455 4.320 0.000 0.000 0.208 354 A C 0.787 178.370 177.584 -0.001 0.000 1.588 354 A CA 0.842 52.878 52.037 -0.001 0.000 0.600 354 A CB -0.832 18.168 19.000 -0.001 0.000 1.142 354 A HN 1.004 nan 8.150 nan 0.000 0.494 355 N N 0.524 119.224 118.700 -0.000 0.000 2.402 355 N HA 0.426 5.166 4.740 0.000 0.000 0.259 355 N C -0.044 175.466 175.510 0.001 0.000 1.167 355 N CA 0.536 53.586 53.050 0.000 0.000 0.949 355 N CB 0.982 39.469 38.487 0.001 0.000 1.212 355 N HN 0.447 nan 8.380 nan 0.000 0.493 356 A N 1.821 124.641 122.820 0.000 0.000 2.085 356 A HA 0.026 4.346 4.320 0.000 0.000 0.208 356 A C 1.471 179.056 177.584 0.000 0.000 1.191 356 A CA 0.085 52.122 52.037 0.000 0.000 0.799 356 A CB 0.097 19.096 19.000 -0.002 0.000 0.877 356 A HN 0.507 nan 8.150 nan 0.000 0.473 357 D N 0.848 121.248 120.400 0.000 0.000 2.144 357 D HA -0.104 4.537 4.640 0.000 0.000 0.199 357 D C 2.063 178.365 176.300 0.002 0.000 0.984 357 D CA 1.509 55.510 54.000 0.001 0.000 0.834 357 D CB -0.133 40.668 40.800 0.002 0.000 0.955 357 D HN 0.442 nan 8.370 nan 0.000 0.465 358 A N 0.250 123.071 122.820 0.002 0.000 1.970 358 A HA -0.055 4.265 4.320 0.000 0.000 0.216 358 A C 2.126 179.712 177.584 0.003 0.000 1.170 358 A CA 0.560 52.599 52.037 0.003 0.000 0.645 358 A CB -0.288 18.714 19.000 0.002 0.000 0.816 358 A HN 0.096 nan 8.150 nan 0.000 0.447 359 L N -0.795 120.430 121.223 0.004 0.000 2.109 359 L HA -0.002 4.338 4.340 0.000 0.000 0.207 359 L C 2.207 179.082 176.870 0.008 0.000 1.086 359 L CA 1.156 55.999 54.840 0.006 0.000 0.760 359 L CB -0.584 41.480 42.059 0.007 0.000 0.910 359 L HN 0.306 nan 8.230 nan 0.000 0.437 360 I N -0.772 119.801 120.570 0.005 0.000 2.142 360 I HA -0.288 3.882 4.170 0.000 0.000 0.240 360 I C 2.764 178.884 176.117 0.005 0.000 1.078 360 I CA 1.335 62.638 61.300 0.005 0.000 1.343 360 I CB -0.407 37.592 38.000 -0.002 0.000 1.046 360 I HN 0.195 nan 8.210 nan 0.000 0.405 361 R N 0.436 120.938 120.500 0.003 0.000 2.105 361 R HA -0.231 4.109 4.340 0.000 0.000 0.239 361 R C 2.223 178.525 176.300 0.003 0.000 1.135 361 R CA 1.680 57.782 56.100 0.004 0.000 0.967 361 R CB -0.345 29.957 30.300 0.003 0.000 0.861 361 R HN 0.426 nan 8.270 nan 0.000 0.442 362 A N 1.178 124.000 122.820 0.003 0.000 1.858 362 A HA -0.159 4.161 4.320 0.000 0.000 0.216 362 A C 2.189 179.773 177.584 0.001 0.000 1.190 362 A CA 1.509 53.547 52.037 0.002 0.000 0.617 362 A CB -0.568 18.434 19.000 0.003 0.000 0.827 362 A HN 0.336 nan 8.150 nan 0.000 0.443 363 I N -0.075 120.499 120.570 0.006 0.000 2.208 363 I HA -0.327 3.843 4.170 0.000 0.000 0.245 363 I C 2.970 179.090 176.117 0.005 0.000 1.097 363 I CA 1.149 62.455 61.300 0.009 0.000 1.363 363 I CB -0.366 37.648 38.000 0.024 0.000 1.051 363 I HN 0.373 nan 8.210 nan 0.000 0.413 364 A N 0.474 123.299 122.820 0.008 0.000 1.908 364 A HA -0.261 4.059 4.320 0.000 0.000 0.218 364 A C 1.901 179.484 177.584 -0.001 0.000 1.181 364 A CA 2.314 54.355 52.037 0.008 0.000 0.627 364 A CB -0.630 18.375 19.000 0.008 0.000 0.818 364 A HN 0.356 nan 8.150 nan 0.000 0.445 365 D N -0.392 120.005 120.400 -0.004 0.000 2.077 365 D HA -0.027 4.613 4.640 0.000 0.000 0.196 365 D C 1.970 178.260 176.300 -0.017 0.000 0.986 365 D CA 1.615 55.610 54.000 -0.008 0.000 0.829 365 D CB -0.755 40.041 40.800 -0.006 0.000 0.983 365 D HN 0.395 nan 8.370 nan 0.000 0.453 366 G N -0.754 108.035 108.800 -0.019 0.000 3.061 366 G HA2 -0.009 3.951 3.960 0.000 0.000 0.208 366 G HA3 -0.009 3.951 3.960 0.000 0.000 0.208 366 G C 1.030 175.903 174.900 -0.045 0.000 1.175 366 G CA 1.308 46.391 45.100 -0.028 0.000 0.812 366 G HN 0.426 nan 8.290 nan 0.000 0.523 367 T N -5.426 109.098 114.554 -0.050 0.000 3.029 367 T HA 0.344 4.695 4.350 0.000 0.000 0.256 367 T C 1.659 176.307 174.700 -0.087 0.000 0.914 367 T CA 1.003 63.054 62.100 -0.082 0.000 0.880 367 T CB 0.178 68.996 68.868 -0.083 0.000 1.246 367 T HN 1.209 nan 8.240 nan 0.000 0.523 368 G N 2.279 111.048 108.800 -0.051 0.000 2.246 368 G HA2 -0.160 3.800 3.960 0.000 0.000 0.273 368 G HA3 -0.160 3.800 3.960 0.000 0.000 0.273 368 G C 0.120 174.999 174.900 -0.034 0.000 1.055 368 G CA 0.685 45.760 45.100 -0.041 0.000 0.851 368 G HN 1.304 nan 8.290 nan 0.000 0.500 369 T N -3.386 111.162 114.554 -0.010 0.000 2.910 369 T HA 0.736 5.086 4.350 0.000 0.000 0.287 369 T C -0.281 174.455 174.700 0.060 0.000 1.050 369 T CA -0.443 61.685 62.100 0.046 0.000 1.011 369 T CB 2.695 71.631 68.868 0.114 0.000 1.195 369 T HN 0.329 nan 8.240 nan 0.000 0.540 370 E N 0.257 120.508 120.200 0.086 0.000 2.249 370 E HA 0.536 4.886 4.350 0.000 0.000 0.280 370 E C -1.301 175.314 176.600 0.025 0.000 1.016 370 E CA -0.811 55.615 56.400 0.043 0.000 0.830 370 E CB 1.089 30.816 29.700 0.045 0.000 1.081 370 E HN 0.487 nan 8.360 nan 0.000 0.395 371 V N 5.865 125.771 119.914 -0.013 0.000 2.448 371 V HA 0.342 4.463 4.120 0.000 0.000 0.295 371 V C -0.273 175.771 176.094 -0.083 0.000 1.025 371 V CA -0.866 61.422 62.300 -0.020 0.000 0.859 371 V CB 1.417 33.245 31.823 0.007 0.000 0.988 371 V HN 0.609 nan 8.190 nan 0.000 0.431 372 I N 3.682 124.193 120.570 -0.098 0.000 2.378 372 I HA 0.480 4.650 4.170 0.000 0.000 0.291 372 I C 0.847 176.921 176.117 -0.071 0.000 0.992 372 I CA -0.156 61.065 61.300 -0.132 0.000 1.154 372 I CB 1.495 39.384 38.000 -0.186 0.000 1.315 372 I HN 0.718 nan 8.210 nan 0.000 0.448 373 G N 6.964 115.730 108.800 -0.058 0.000 2.355 373 G HA2 0.548 4.508 3.960 0.000 0.000 0.276 373 G HA3 0.548 4.508 3.960 0.000 0.000 0.276 373 G C -0.485 174.391 174.900 -0.040 0.000 1.198 373 G CA -0.106 44.972 45.100 -0.037 0.000 0.876 373 G HN 0.353 nan 8.290 nan 0.000 0.478 374 I N 0.720 121.268 120.570 -0.037 0.000 2.722 374 I HA 0.407 4.577 4.170 0.000 0.000 0.295 374 I C -0.513 175.581 176.117 -0.039 0.000 1.161 374 I CA -0.904 60.370 61.300 -0.045 0.000 1.032 374 I CB 2.220 40.186 38.000 -0.057 0.000 1.244 374 I HN 0.407 nan 8.210 nan 0.000 0.421 375 S N 3.642 119.317 115.700 -0.041 0.000 2.669 375 S HA 0.634 5.104 4.470 0.000 0.000 0.315 375 S C 0.783 175.356 174.600 -0.046 0.000 1.106 375 S CA -0.059 58.118 58.200 -0.038 0.000 1.107 375 S CB 1.207 64.389 63.200 -0.030 0.000 0.990 375 S HN 0.733 nan 8.310 nan 0.000 0.471 376 A N 4.328 127.119 122.820 -0.049 0.000 1.897 376 A HA 0.020 4.341 4.320 0.000 0.000 0.215 376 A C 1.879 179.432 177.584 -0.051 0.000 1.181 376 A CA 1.637 53.640 52.037 -0.057 0.000 0.620 376 A CB -0.648 18.317 19.000 -0.059 0.000 0.821 376 A HN 1.001 nan 8.150 nan 0.000 0.443 377 L N -1.304 119.894 121.223 -0.041 0.000 2.179 377 L HA 0.091 4.432 4.340 0.000 0.000 0.208 377 L C 1.602 178.451 176.870 -0.034 0.000 1.096 377 L CA 2.300 57.119 54.840 -0.036 0.000 0.779 377 L CB -0.891 41.150 42.059 -0.029 0.000 0.922 377 L HN 0.419 nan 8.230 nan 0.000 0.443 378 N N 0.543 119.223 118.700 -0.034 0.000 2.416 378 N HA -0.037 4.703 4.740 0.000 0.000 0.177 378 N C 1.164 176.653 175.510 -0.035 0.000 1.036 378 N CA 0.741 53.773 53.050 -0.030 0.000 0.901 378 N CB 0.069 38.540 38.487 -0.026 0.000 0.976 378 N HN 0.583 nan 8.380 nan 0.000 0.444 379 G N 1.748 110.521 108.800 -0.045 0.000 2.295 379 G HA2 -0.227 3.733 3.960 0.000 0.000 0.287 379 G HA3 -0.227 3.733 3.960 0.000 0.000 0.287 379 G C -0.716 174.155 174.900 -0.048 0.000 1.055 379 G CA 0.339 45.407 45.100 -0.054 0.000 0.922 379 G HN 0.460 nan 8.290 nan 0.000 0.503 380 D N -0.159 120.215 120.400 -0.044 0.000 2.373 380 D HA 0.525 5.166 4.640 0.000 0.000 0.227 380 D C 1.207 177.484 176.300 -0.037 0.000 1.091 380 D CA 0.901 54.880 54.000 -0.035 0.000 0.840 380 D CB 0.437 41.220 40.800 -0.028 0.000 1.060 380 D HN 1.220 nan 8.370 nan 0.000 0.502 381 G N 4.158 112.939 108.800 -0.032 0.000 2.179 381 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 381 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 381 G C 1.193 176.066 174.900 -0.046 0.000 1.010 381 G CA 0.231 45.315 45.100 -0.028 0.000 0.736 381 G HN 0.560 nan 8.290 nan 0.000 0.513 382 I N 1.590 122.120 120.570 -0.067 0.000 2.315 382 I HA -0.107 4.063 4.170 0.000 0.000 0.248 382 I C 2.589 178.639 176.117 -0.113 0.000 1.117 382 I CA 2.176 63.413 61.300 -0.106 0.000 1.404 382 I CB -0.806 37.116 38.000 -0.131 0.000 1.071 382 I HN 0.471 nan 8.210 nan 0.000 0.419 383 D N 0.100 120.458 120.400 -0.070 0.000 2.263 383 D HA -0.150 4.490 4.640 0.000 0.000 0.208 383 D C 1.751 178.045 176.300 -0.010 0.000 0.971 383 D CA 1.205 55.183 54.000 -0.037 0.000 0.867 383 D CB -0.842 39.961 40.800 0.004 0.000 0.929 383 D HN 0.220 nan 8.370 nan 0.000 0.492 384 T N 0.540 115.097 114.554 0.005 0.000 2.851 384 T HA -0.036 4.315 4.350 0.000 0.000 0.262 384 T C 1.787 176.550 174.700 0.105 0.000 1.043 384 T CA 0.646 62.790 62.100 0.073 0.000 1.140 384 T CB -0.309 68.604 68.868 0.074 0.000 0.872 384 T HN 0.087 nan 8.240 nan 0.000 0.446 385 L N 1.527 122.747 121.223 -0.005 0.000 2.012 385 L HA -0.048 4.293 4.340 0.000 0.000 0.210 385 L C 2.108 178.926 176.870 -0.088 0.000 1.073 385 L CA 1.842 56.655 54.840 -0.045 0.000 0.748 385 L CB -0.501 41.492 42.059 -0.109 0.000 0.891 385 L HN 0.086 nan 8.230 nan 0.000 0.431 386 K N -0.983 119.281 120.400 -0.225 0.000 2.097 386 K HA -0.186 4.134 4.320 0.000 0.000 0.205 386 K C 2.123 178.525 176.600 -0.330 0.000 1.050 386 K CA 1.381 57.378 56.287 -0.483 0.000 0.938 386 K CB -0.289 31.674 32.500 -0.895 0.000 0.718 386 K HN 0.479 nan 8.250 nan 0.000 0.442 387 Q N 0.295 120.039 119.800 -0.093 0.000 2.291 387 Q HA -0.179 4.162 4.340 0.000 0.000 0.205 387 Q C 1.247 177.230 176.000 -0.029 0.000 0.970 387 Q CA 1.510 57.336 55.803 0.037 0.000 0.876 387 Q CB 0.102 28.860 28.738 0.034 0.000 0.935 387 Q HN 0.511 nan 8.270 nan 0.000 0.455 388 H N -1.021 118.043 119.070 -0.011 0.000 2.431 388 H HA 0.104 4.660 4.556 0.000 0.000 0.295 388 H C 1.879 177.224 175.328 0.028 0.000 1.038 388 H CA 1.116 57.171 56.048 0.013 0.000 1.360 388 H CB 0.191 29.952 29.762 -0.001 0.000 1.433 388 H HN 0.149 nan 8.280 nan 0.000 0.536 389 M N -0.327 119.328 119.600 0.092 0.000 2.159 389 M HA -0.066 4.414 4.480 0.000 0.000 0.263 389 M C 1.518 177.966 176.300 0.247 0.000 1.063 389 M CA 1.487 56.827 55.300 0.067 0.000 1.110 389 M CB -0.084 32.394 32.600 -0.203 0.000 1.374 389 M HN 0.348 nan 8.290 nan 0.000 0.411 390 G N -0.541 108.404 108.800 0.241 0.000 3.474 390 G HA2 -0.003 3.957 3.960 0.000 0.000 0.269 390 G HA3 -0.003 3.957 3.960 0.000 0.000 0.269 390 G C -0.360 174.671 174.900 0.219 0.000 1.339 390 G CA -0.083 45.251 45.100 0.390 0.000 1.258 390 G HN 0.290 nan 8.290 nan 0.000 0.560 391 D N 0.128 120.629 120.400 0.168 0.000 2.587 391 D HA 0.180 4.821 4.640 0.000 0.000 0.233 391 D C 1.540 177.897 176.300 0.094 0.000 1.213 391 D CA -0.252 53.811 54.000 0.104 0.000 0.827 391 D CB 0.800 41.642 40.800 0.070 0.000 1.006 391 D HN 0.095 nan 8.370 nan 0.000 0.490 392 L N -0.613 120.672 121.223 0.103 0.000 2.194 392 L HA 0.075 4.415 4.340 0.000 0.000 0.197 392 L C 2.273 179.177 176.870 0.056 0.000 1.106 392 L CA 0.829 55.712 54.840 0.071 0.000 0.785 392 L CB -1.140 40.949 42.059 0.050 0.000 0.960 392 L HN -0.040 nan 8.230 nan 0.000 0.465 393 V N -1.250 118.702 119.914 0.062 0.000 2.878 393 V HA 0.053 4.173 4.120 0.000 0.000 0.250 393 V C 0.888 177.008 176.094 0.045 0.000 1.075 393 V CA 0.741 63.077 62.300 0.059 0.000 1.096 393 V CB -0.125 31.757 31.823 0.098 0.000 0.724 393 V HN 0.387 nan 8.190 nan 0.000 0.467 404 V N 3.250 123.167 119.914 0.005 0.000 2.655 404 V HA 0.304 4.424 4.120 0.000 0.000 0.300 404 V C 0.282 176.389 176.094 0.022 0.000 1.044 404 V CA 0.136 62.441 62.300 0.007 0.000 1.095 404 V CB -0.108 31.718 31.823 0.004 0.000 0.952 404 V HN 0.650 nan 8.190 nan 0.000 0.485 405 L N 4.634 125.872 121.223 0.024 0.000 2.352 405 L HA 0.704 5.044 4.340 0.000 0.000 0.269 405 L C -0.234 176.655 176.870 0.032 0.000 1.034 405 L CA -0.889 53.980 54.840 0.049 0.000 0.806 405 L CB 2.060 44.157 42.059 0.062 0.000 1.244 405 L HN 0.657 nan 8.230 nan 0.000 0.447 406 V N -1.556 118.403 119.914 0.075 0.000 2.409 406 V HA 0.537 4.657 4.120 0.000 0.000 0.291 406 V C 0.075 176.269 176.094 0.167 0.000 1.020 406 V CA -0.365 61.979 62.300 0.073 0.000 0.848 406 V CB 0.990 32.880 31.823 0.113 0.000 0.990 406 V HN 0.753 nan 8.190 nan 0.000 0.430 407 T N 2.886 117.485 114.554 0.074 0.000 2.793 407 T HA 0.288 4.638 4.350 0.000 0.000 0.299 407 T C 0.710 175.624 174.700 0.357 0.000 1.038 407 T CA -0.162 62.031 62.100 0.155 0.000 0.948 407 T CB 0.569 69.468 68.868 0.051 0.000 1.231 407 T HN 0.956 nan 8.240 nan 0.000 0.538 408 S N 1.292 117.202 115.700 0.350 0.000 2.777 408 S HA -0.089 4.381 4.470 0.000 0.000 0.333 408 S C 0.387 175.099 174.600 0.187 0.000 1.226 408 S CA -0.227 58.191 58.200 0.363 0.000 1.011 408 S CB -0.600 62.714 63.200 0.189 0.000 0.697 408 S HN 0.547 nan 8.310 nan 0.000 0.481 409 L N 3.207 124.418 121.223 -0.021 0.000 2.678 409 L HA 0.394 4.734 4.340 0.000 0.000 0.276 409 L C 0.835 177.624 176.870 -0.134 0.000 1.142 409 L CA 0.714 55.416 54.840 -0.231 0.000 0.961 409 L CB -0.451 41.490 42.059 -0.197 0.000 1.291 409 L HN 0.758 nan 8.230 nan 0.000 0.476 410 R N 1.153 121.533 120.500 -0.200 0.000 3.643 410 R HA 0.015 4.355 4.340 0.000 0.000 0.069 410 R C 1.570 177.708 176.300 -0.271 0.000 0.766 410 R CA 0.427 56.363 56.100 -0.273 0.000 2.179 410 R CB -0.189 29.867 30.300 -0.406 0.000 1.514 410 R HN 0.809 nan 8.270 nan 0.000 0.455 411 H N -0.126 118.902 119.070 -0.071 0.000 2.265 411 H HA -0.217 4.339 4.556 0.000 0.000 0.293 411 H C 1.787 177.062 175.328 -0.088 0.000 1.089 411 H CA 2.570 58.584 56.048 -0.057 0.000 1.244 411 H CB -0.634 29.116 29.762 -0.019 0.000 1.355 411 H HN 0.248 nan 8.280 nan 0.000 0.485 412 Y N 1.728 121.937 120.300 -0.152 0.000 2.053 412 Y HA -0.292 4.258 4.550 0.000 0.000 0.277 412 Y C 2.319 178.084 175.900 -0.225 0.000 1.159 412 Y CA 2.030 59.951 58.100 -0.298 0.000 1.125 412 Y CB -0.347 37.621 38.460 -0.819 0.000 0.969 412 Y HN 0.233 nan 8.280 nan 0.000 0.492 413 E N -0.299 119.703 120.200 -0.331 0.000 2.110 413 E HA -0.184 4.166 4.350 0.000 0.000 0.193 413 E C 2.276 178.659 176.600 -0.361 0.000 0.988 413 E CA 0.975 57.144 56.400 -0.385 0.000 0.804 413 E CB -0.343 29.245 29.700 -0.187 0.000 0.745 413 E HN 0.594 nan 8.360 nan 0.000 0.458 414 A N 0.486 123.154 122.820 -0.252 0.000 2.014 414 A HA -0.082 4.238 4.320 0.000 0.000 0.218 414 A C 2.035 179.476 177.584 -0.237 0.000 1.163 414 A CA 0.710 52.615 52.037 -0.221 0.000 0.652 414 A CB -0.297 18.672 19.000 -0.052 0.000 0.808 414 A HN 0.146 nan 8.150 nan 0.000 0.449 415 L N -1.036 120.058 121.223 -0.214 0.000 2.217 415 L HA -0.094 4.247 4.340 0.000 0.000 0.211 415 L C 2.767 179.486 176.870 -0.251 0.000 1.107 415 L CA 0.527 55.263 54.840 -0.172 0.000 0.783 415 L CB -0.310 41.686 42.059 -0.105 0.000 0.919 415 L HN 0.295 nan 8.230 nan 0.000 0.442 416 R N 0.160 120.425 120.500 -0.393 0.000 2.062 416 R HA -0.097 4.243 4.340 0.000 0.000 0.231 416 R C 1.958 178.061 176.300 -0.328 0.000 1.136 416 R CA 1.264 57.136 56.100 -0.380 0.000 0.948 416 R CB -0.919 29.085 30.300 -0.494 0.000 0.845 416 R HN 0.435 nan 8.270 nan 0.000 0.430 417 N N 1.228 119.647 118.700 -0.468 0.000 2.104 417 N HA -0.155 4.585 4.740 0.000 0.000 0.190 417 N C 1.763 177.007 175.510 -0.444 0.000 1.024 417 N CA 1.546 54.213 53.050 -0.638 0.000 0.853 417 N CB -0.399 37.237 38.487 -1.418 0.000 1.008 417 N HN 0.232 nan 8.380 nan 0.000 0.424 418 A N 0.406 123.033 122.820 -0.323 0.000 1.908 418 A HA -0.159 4.161 4.320 0.000 0.000 0.218 418 A C 2.526 180.086 177.584 -0.040 0.000 1.181 418 A CA 2.082 54.091 52.037 -0.046 0.000 0.627 418 A CB -0.858 18.137 19.000 -0.007 0.000 0.818 418 A HN 0.350 nan 8.150 nan 0.000 0.445 419 S N -0.470 115.177 115.700 -0.088 0.000 2.355 419 S HA -0.160 4.310 4.470 0.000 0.000 0.222 419 S C 1.689 176.263 174.600 -0.044 0.000 1.031 419 S CA 1.542 59.708 58.200 -0.057 0.000 0.993 419 S CB -0.520 62.638 63.200 -0.070 0.000 0.859 419 S HN 0.552 nan 8.310 nan 0.000 0.453 420 D N 1.745 122.102 120.400 -0.072 0.000 2.106 420 D HA -0.071 4.569 4.640 0.000 0.000 0.191 420 D C 2.244 178.540 176.300 -0.007 0.000 0.997 420 D CA 1.566 55.537 54.000 -0.048 0.000 0.834 420 D CB -0.799 39.955 40.800 -0.076 0.000 0.956 420 D HN 0.492 nan 8.370 nan 0.000 0.448 421 A N 0.235 123.065 122.820 0.017 0.000 1.902 421 A HA -0.135 4.185 4.320 0.000 0.000 0.217 421 A C 2.248 179.860 177.584 0.048 0.000 1.181 421 A CA 0.982 53.057 52.037 0.063 0.000 0.623 421 A CB -0.776 18.303 19.000 0.133 0.000 0.818 421 A HN 0.173 nan 8.150 nan 0.000 0.443 422 L N -0.694 120.550 121.223 0.034 0.000 2.042 422 L HA -0.204 4.136 4.340 0.000 0.000 0.210 422 L C 2.715 179.599 176.870 0.023 0.000 1.076 422 L CA 2.021 56.877 54.840 0.027 0.000 0.749 422 L CB -0.332 41.738 42.059 0.018 0.000 0.893 422 L HN 0.480 nan 8.230 nan 0.000 0.432 423 Q N -0.968 118.842 119.800 0.016 0.000 2.269 423 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 423 Q C 1.819 177.831 176.000 0.021 0.000 0.946 423 Q CA 0.642 56.455 55.803 0.016 0.000 0.877 423 Q CB 0.132 28.874 28.738 0.007 0.000 0.963 423 Q HN 0.509 nan 8.270 nan 0.000 0.472 424 N N 0.890 119.603 118.700 0.021 0.000 2.084 424 N HA -0.122 4.619 4.740 0.000 0.000 0.190 424 N C 1.579 177.108 175.510 0.032 0.000 1.030 424 N CA 1.597 54.661 53.050 0.023 0.000 0.849 424 N CB -0.359 38.145 38.487 0.028 0.000 1.012 424 N HN 0.272 nan 8.380 nan 0.000 0.423 425 A N 0.339 123.183 122.820 0.040 0.000 1.969 425 A HA -0.058 4.262 4.320 0.000 0.000 0.218 425 A C 2.173 179.782 177.584 0.041 0.000 1.169 425 A CA 0.846 52.909 52.037 0.044 0.000 0.635 425 A CB -0.599 18.428 19.000 0.044 0.000 0.810 425 A HN 0.224 nan 8.150 nan 0.000 0.445 426 L N -0.018 121.227 121.223 0.037 0.000 2.027 426 L HA -0.109 4.231 4.340 0.000 0.000 0.206 426 L C 2.302 179.203 176.870 0.050 0.000 1.074 426 L CA 2.531 57.393 54.840 0.037 0.000 0.745 426 L CB -0.607 41.470 42.059 0.030 0.000 0.898 426 L HN 0.605 nan 8.230 nan 0.000 0.433 427 E N -0.876 119.359 120.200 0.059 0.000 2.150 427 E HA -0.215 4.135 4.350 0.000 0.000 0.193 427 E C 2.329 179.007 176.600 0.131 0.000 0.985 427 E CA 0.821 57.280 56.400 0.098 0.000 0.814 427 E CB -0.130 29.615 29.700 0.074 0.000 0.752 427 E HN 0.519 nan 8.360 nan 0.000 0.466 428 L N 0.619 121.889 121.223 0.078 0.000 2.191 428 L HA -0.157 4.183 4.340 0.000 0.000 0.212 428 L C 2.131 179.055 176.870 0.090 0.000 1.103 428 L CA 0.751 55.636 54.840 0.074 0.000 0.769 428 L CB -0.047 42.039 42.059 0.044 0.000 0.908 428 L HN 0.253 nan 8.230 nan 0.000 0.438 429 I N -1.047 119.566 120.570 0.072 0.000 2.333 429 I HA -0.196 3.974 4.170 0.000 0.000 0.246 429 I C 2.656 178.804 176.117 0.052 0.000 1.106 429 I CA 0.961 62.294 61.300 0.054 0.000 1.411 429 I CB -0.516 37.507 38.000 0.038 0.000 1.082 429 I HN 0.152 nan 8.210 nan 0.000 0.420 430 A N -0.201 122.653 122.820 0.058 0.000 2.019 430 A HA -0.213 4.108 4.320 0.000 0.000 0.219 430 A C 2.032 179.592 177.584 -0.039 0.000 1.164 430 A CA 1.487 53.531 52.037 0.013 0.000 0.644 430 A CB -0.842 18.169 19.000 0.018 0.000 0.805 430 A HN 0.472 nan 8.150 nan 0.000 0.449 431 H N -0.918 118.156 119.070 0.006 0.000 2.526 431 H HA 0.124 4.681 4.556 0.000 0.000 0.274 431 H C -0.266 175.065 175.328 0.005 0.000 0.999 431 H CA 0.554 56.605 56.048 0.005 0.000 1.157 431 H CB 0.043 29.808 29.762 0.005 0.000 1.407 431 H HN 0.637 nan 8.280 nan 0.000 0.568 432 E N 0.733 120.982 120.200 0.082 0.000 2.389 432 E HA -0.141 4.209 4.350 0.000 0.000 0.243 432 E C -0.350 176.282 176.600 0.054 0.000 1.154 432 E CA 0.160 56.590 56.400 0.050 0.000 0.723 432 E CB -0.893 28.823 29.700 0.025 0.000 1.261 432 E HN 0.237 nan 8.360 nan 0.000 0.390 433 S N 0.295 116.033 115.700 0.063 0.000 2.681 433 S HA 0.276 4.746 4.470 0.000 0.000 0.270 433 S C 0.276 174.895 174.600 0.032 0.000 1.209 433 S CA -0.915 57.311 58.200 0.044 0.000 0.988 433 S CB 0.956 64.179 63.200 0.038 0.000 1.006 433 S HN 0.175 nan 8.310 nan 0.000 0.558 434 E N 1.459 121.673 120.200 0.023 0.000 2.481 434 E HA 0.012 4.362 4.350 0.000 0.000 0.263 434 E C 1.443 178.061 176.600 0.030 0.000 0.992 434 E CA 0.423 56.836 56.400 0.021 0.000 0.938 434 E CB 0.292 29.998 29.700 0.011 0.000 0.933 434 E HN 0.726 nan 8.360 nan 0.000 0.453 435 T N -0.130 114.443 114.554 0.031 0.000 2.788 435 T HA -0.236 4.114 4.350 0.000 0.000 0.268 435 T C 1.251 175.986 174.700 0.058 0.000 1.044 435 T CA 1.547 63.670 62.100 0.040 0.000 1.139 435 T CB -0.153 68.734 68.868 0.033 0.000 0.867 435 T HN 0.488 nan 8.240 nan 0.000 0.454 436 E N 0.910 121.144 120.200 0.057 0.000 2.097 436 E HA -0.058 4.292 4.350 0.000 0.000 0.196 436 E C 2.207 178.879 176.600 0.121 0.000 1.000 436 E CA 1.356 57.809 56.400 0.088 0.000 0.804 436 E CB -0.353 29.377 29.700 0.049 0.000 0.740 436 E HN 0.479 nan 8.360 nan 0.000 0.454 437 L N 0.268 121.529 121.223 0.063 0.000 2.156 437 L HA -0.120 4.220 4.340 0.000 0.000 0.208 437 L C 2.293 179.228 176.870 0.109 0.000 1.095 437 L CA 0.615 55.490 54.840 0.059 0.000 0.770 437 L CB -0.068 41.997 42.059 0.010 0.000 0.914 437 L HN 0.164 nan 8.230 nan 0.000 0.439 438 I N -0.526 120.096 120.570 0.087 0.000 2.233 438 I HA -0.214 3.956 4.170 0.000 0.000 0.243 438 I C 2.646 178.815 176.117 0.086 0.000 1.093 438 I CA 1.075 62.422 61.300 0.077 0.000 1.380 438 I CB -0.263 37.770 38.000 0.054 0.000 1.067 438 I HN 0.147 nan 8.210 nan 0.000 0.413 439 A N -0.173 122.701 122.820 0.090 0.000 2.070 439 A HA -0.214 4.106 4.320 0.000 0.000 0.220 439 A C 2.073 179.694 177.584 0.062 0.000 1.159 439 A CA 1.305 53.380 52.037 0.063 0.000 0.656 439 A CB -0.825 18.208 19.000 0.055 0.000 0.800 439 A HN 0.437 nan 8.150 nan 0.000 0.453 440 F N -0.144 119.805 119.950 -0.002 0.000 2.615 440 F HA 0.050 4.578 4.527 0.000 0.000 0.297 440 F C 2.129 177.927 175.800 -0.003 0.000 1.124 440 F CA 0.962 58.958 58.000 -0.007 0.000 1.451 440 F CB 0.346 39.341 39.000 -0.007 0.000 1.103 440 F HN 0.178 nan 8.300 nan 0.000 0.569 441 E N -0.024 120.276 120.200 0.168 0.000 2.140 441 E HA -0.009 4.341 4.350 0.000 0.000 0.191 441 E C 2.443 179.074 176.600 0.052 0.000 0.973 441 E CA 0.574 57.042 56.400 0.114 0.000 0.829 441 E CB -0.317 29.442 29.700 0.099 0.000 0.781 441 E HN 0.379 nan 8.360 nan 0.000 0.466 442 L N 0.534 121.772 121.223 0.025 0.000 2.083 442 L HA -0.125 4.216 4.340 0.000 0.000 0.209 442 L C 2.625 179.468 176.870 -0.044 0.000 1.083 442 L CA 1.051 55.890 54.840 -0.001 0.000 0.752 442 L CB -0.448 41.609 42.059 -0.003 0.000 0.899 442 L HN 0.055 nan 8.230 nan 0.000 0.433 443 R N 0.141 120.575 120.500 -0.109 0.000 2.081 443 R HA -0.151 4.189 4.340 0.000 0.000 0.235 443 R C 2.401 178.598 176.300 -0.172 0.000 1.131 443 R CA 1.493 57.480 56.100 -0.189 0.000 0.960 443 R CB -0.423 29.652 30.300 -0.375 0.000 0.856 443 R HN 0.358 nan 8.270 nan 0.000 0.436 444 A N 1.026 123.769 122.820 -0.128 0.000 1.930 444 A HA -0.070 4.250 4.320 0.000 0.000 0.217 444 A C 2.342 179.902 177.584 -0.039 0.000 1.175 444 A CA 1.570 53.532 52.037 -0.124 0.000 0.627 444 A CB -0.453 18.558 19.000 0.019 0.000 0.815 444 A HN 0.398 nan 8.150 nan 0.000 0.443 445 A N -0.206 122.655 122.820 0.069 0.000 1.858 445 A HA -0.071 4.249 4.320 0.000 0.000 0.216 445 A C 2.209 179.844 177.584 0.085 0.000 1.190 445 A CA 1.542 53.663 52.037 0.140 0.000 0.617 445 A CB -0.738 18.310 19.000 0.079 0.000 0.827 445 A HN 0.654 nan 8.150 nan 0.000 0.443 446 L N -0.361 120.867 121.223 0.007 0.000 2.042 446 L HA -0.231 4.109 4.340 0.000 0.000 0.210 446 L C 2.122 178.972 176.870 -0.033 0.000 1.076 446 L CA 2.548 57.381 54.840 -0.012 0.000 0.749 446 L CB -0.351 41.685 42.059 -0.039 0.000 0.893 446 L HN 0.521 nan 8.230 nan 0.000 0.432 447 D N -1.988 118.348 120.400 -0.107 0.000 2.178 447 D HA -0.227 4.414 4.640 0.000 0.000 0.202 447 D C 1.807 178.020 176.300 -0.145 0.000 0.974 447 D CA 1.221 55.119 54.000 -0.169 0.000 0.841 447 D CB -0.013 40.614 40.800 -0.288 0.000 0.953 447 D HN 0.408 nan 8.370 nan 0.000 0.478 448 Y N -0.330 119.951 120.300 -0.031 0.000 2.220 448 Y HA -0.054 4.497 4.550 0.001 0.000 0.291 448 Y C 2.400 178.285 175.900 -0.026 0.000 1.129 448 Y CA 0.427 58.507 58.100 -0.034 0.000 1.161 448 Y CB -0.682 37.753 38.460 -0.041 0.000 0.997 448 Y HN -0.085 nan 8.280 nan 0.000 0.522 449 V N -0.581 119.415 119.914 0.137 0.000 2.343 449 V HA -0.255 3.866 4.120 0.000 0.000 0.247 449 V C 2.515 178.646 176.094 0.062 0.000 1.051 449 V CA 2.023 64.371 62.300 0.080 0.000 1.036 449 V CB -1.411 30.445 31.823 0.056 0.000 0.654 449 V HN 0.540 nan 8.190 nan 0.000 0.451 450 G N -1.527 107.298 108.800 0.042 0.000 2.443 450 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 450 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 450 G C 1.491 176.417 174.900 0.043 0.000 1.131 450 G CA 0.795 45.916 45.100 0.034 0.000 0.775 450 G HN 0.522 nan 8.290 nan 0.000 0.547 451 Q N 0.028 119.852 119.800 0.040 0.000 2.135 451 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 451 Q C 2.501 178.516 176.000 0.026 0.000 0.981 451 Q CA 1.643 57.467 55.803 0.035 0.000 0.856 451 Q CB -0.254 28.523 28.738 0.064 0.000 0.902 451 Q HN 0.775 nan 8.270 nan 0.000 0.425 452 I N -2.333 118.265 120.570 0.046 0.000 2.617 452 I HA -0.036 4.134 4.170 0.000 0.000 0.256 452 I C 1.527 177.689 176.117 0.074 0.000 1.167 452 I CA 1.412 62.744 61.300 0.053 0.000 1.469 452 I CB -0.406 37.673 38.000 0.131 0.000 1.098 452 I HN 0.055 nan 8.210 nan 0.000 0.436 453 T N -1.933 112.668 114.554 0.079 0.000 3.188 453 T HA 0.445 4.795 4.350 0.000 0.000 0.250 453 T C 1.507 176.292 174.700 0.142 0.000 1.077 453 T CA 0.250 62.408 62.100 0.096 0.000 0.967 453 T CB 0.027 68.954 68.868 0.099 0.000 1.006 453 T HN 0.701 nan 8.240 nan 0.000 0.552 454 G N 1.987 110.851 108.800 0.106 0.000 2.184 454 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 454 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 454 G C 1.134 176.187 174.900 0.255 0.000 0.975 454 G CA 0.451 45.687 45.100 0.227 0.000 0.642 454 G HN 0.455 nan 8.290 nan 0.000 0.536 455 K N -0.358 120.131 120.400 0.149 0.000 2.113 455 K HA -0.039 4.281 4.320 0.000 0.000 0.208 455 K C 1.290 177.923 176.600 0.055 0.000 1.047 455 K CA 1.518 57.856 56.287 0.085 0.000 0.928 455 K CB -0.250 32.280 32.500 0.050 0.000 0.716 455 K HN 0.456 nan 8.250 nan 0.000 0.446 456 V N 3.481 123.424 119.914 0.048 0.000 2.318 456 V HA 0.106 4.227 4.120 0.000 0.000 0.271 456 V C 0.294 176.420 176.094 0.054 0.000 1.030 456 V CA -0.963 61.351 62.300 0.025 0.000 0.844 456 V CB 0.931 32.745 31.823 -0.015 0.000 1.015 456 V HN -0.012 nan 8.190 nan 0.000 0.460 457 V N 2.196 122.152 119.914 0.071 0.000 2.924 457 V HA 0.416 4.537 4.120 0.000 0.000 0.305 457 V C 0.820 176.946 176.094 0.052 0.000 1.073 457 V CA 0.021 62.382 62.300 0.102 0.000 1.098 457 V CB 1.152 33.043 31.823 0.113 0.000 1.000 457 V HN 0.777 nan 8.190 nan 0.000 0.484 458 N N 0.397 119.127 118.700 0.050 0.000 2.419 458 N HA 0.001 4.741 4.740 0.000 0.000 0.216 458 N C 1.080 176.606 175.510 0.026 0.000 1.118 458 N CA 0.709 53.772 53.050 0.021 0.000 0.850 458 N CB 0.560 39.046 38.487 -0.002 0.000 1.292 458 N HN 1.011 nan 8.380 nan 0.000 0.467 459 E N 0.539 120.767 120.200 0.047 0.000 2.883 459 E HA -0.255 4.095 4.350 0.000 0.000 0.271 459 E C 0.242 176.859 176.600 0.028 0.000 1.049 459 E CA 1.086 57.518 56.400 0.052 0.000 0.817 459 E CB -0.668 29.061 29.700 0.048 0.000 1.407 459 E HN 0.647 nan 8.360 nan 0.000 0.434 460 E N -1.490 118.715 120.200 0.009 0.000 2.550 460 E HA 0.034 4.385 4.350 0.000 0.000 0.206 460 E C 1.476 178.060 176.600 -0.028 0.000 0.845 460 E CA 0.593 56.991 56.400 -0.004 0.000 1.461 460 E CB 0.326 30.022 29.700 -0.006 0.000 1.452 460 E HN 0.122 nan 8.360 nan 0.000 0.780 461 V N 2.038 121.927 119.914 -0.041 0.000 2.358 461 V HA -0.203 3.917 4.120 0.000 0.000 0.246 461 V C 2.432 178.448 176.094 -0.131 0.000 1.047 461 V CA 1.310 63.557 62.300 -0.089 0.000 1.035 461 V CB -0.372 31.395 31.823 -0.093 0.000 0.658 461 V HN 0.353 nan 8.190 nan 0.000 0.452 462 L N 0.202 121.383 121.223 -0.070 0.000 2.127 462 L HA -0.211 4.129 4.340 0.000 0.000 0.211 462 L C 2.416 179.292 176.870 0.009 0.000 1.089 462 L CA 1.546 56.368 54.840 -0.029 0.000 0.757 462 L CB -0.690 41.469 42.059 0.165 0.000 0.899 462 L HN 0.487 nan 8.230 nan 0.000 0.434 463 N N -0.431 118.274 118.700 0.008 0.000 2.173 463 N HA -0.124 4.616 4.740 0.000 0.000 0.184 463 N C 1.869 177.358 175.510 -0.035 0.000 1.025 463 N CA 2.030 55.093 53.050 0.022 0.000 0.852 463 N CB -0.231 38.269 38.487 0.021 0.000 0.998 463 N HN 0.411 nan 8.380 nan 0.000 0.427 464 T N -0.440 114.071 114.554 -0.071 0.000 2.977 464 T HA 0.025 4.376 4.350 0.000 0.000 0.271 464 T C 2.040 176.655 174.700 -0.141 0.000 1.105 464 T CA 0.582 62.633 62.100 -0.081 0.000 1.116 464 T CB -0.223 68.600 68.868 -0.074 0.000 0.878 464 T HN 0.110 nan 8.240 nan 0.000 0.509 465 I N -0.526 119.880 120.570 -0.274 0.000 2.270 465 I HA 0.086 4.256 4.170 0.000 0.000 0.239 465 I C 1.711 177.496 176.117 -0.552 0.000 1.080 465 I CA 1.026 62.037 61.300 -0.481 0.000 1.383 465 I CB -0.180 37.325 38.000 -0.826 0.000 1.097 465 I HN 0.129 nan 8.210 nan 0.000 0.420 466 F N 0.810 120.543 119.950 -0.362 0.000 2.802 466 F HA -0.057 4.470 4.527 0.000 0.000 0.300 466 F C 1.764 177.495 175.800 -0.115 0.000 1.168 466 F CA 0.420 58.144 58.000 -0.460 0.000 1.433 466 F CB -0.648 38.136 39.000 -0.360 0.000 1.115 466 F HN 0.083 nan 8.300 nan 0.000 0.582 467 D N -0.042 120.406 120.400 0.080 0.000 2.277 467 D HA -0.063 4.577 4.640 0.000 0.000 0.208 467 D C 2.010 178.394 176.300 0.141 0.000 0.962 467 D CA 0.688 54.751 54.000 0.106 0.000 0.865 467 D CB -0.017 40.816 40.800 0.055 0.000 0.939 467 D HN 0.112 nan 8.370 nan 0.000 0.510 468 K N 0.120 120.615 120.400 0.158 0.000 2.439 468 K HA -0.001 4.319 4.320 0.000 0.000 0.197 468 K C 0.321 177.112 176.600 0.319 0.000 1.041 468 K CA 0.046 56.441 56.287 0.180 0.000 0.970 468 K CB -0.084 32.498 32.500 0.137 0.000 0.773 468 K HN 0.107 nan 8.250 nan 0.000 0.479 469 F N 1.171 121.187 119.950 0.110 0.000 2.399 469 F HA 0.043 4.570 4.527 0.000 0.000 0.342 469 F C 0.982 176.895 175.800 0.188 0.000 1.106 469 F CA -1.800 56.316 58.000 0.193 0.000 1.196 469 F CB 0.081 39.257 39.000 0.294 0.000 1.163 469 F HN -0.028 nan 8.300 nan 0.000 0.547 470 C N 4.107 123.590 119.300 0.305 0.000 2.652 470 C HA 0.287 4.747 4.460 0.000 0.000 0.412 470 C C 0.954 176.078 174.990 0.223 0.000 1.294 470 C CA -1.428 57.723 59.018 0.222 0.000 2.127 470 C CB -0.787 27.051 27.740 0.163 0.000 2.691 470 C HN 0.516 nan 8.230 nan 0.000 0.615 471 I N 3.231 123.910 120.570 0.181 0.000 2.691 471 I HA 0.315 4.485 4.170 0.000 0.000 0.288 471 I C 1.271 177.510 176.117 0.204 0.000 1.143 471 I CA 1.510 62.923 61.300 0.189 0.000 1.364 471 I CB -0.773 37.313 38.000 0.144 0.000 1.435 471 I HN 1.135 nan 8.210 nan 0.000 0.551 472 G N 5.776 114.760 108.800 0.308 0.000 2.263 472 G HA2 -0.085 3.875 3.960 0.000 0.000 0.207 472 G HA3 -0.085 3.875 3.960 0.000 0.000 0.207 472 G C -0.141 174.871 174.900 0.187 0.000 1.072 472 G CA -0.116 45.157 45.100 0.288 0.000 0.800 472 G HN 0.835 nan 8.290 nan 0.000 0.491 473 K N 0.000 120.671 120.400 0.451 0.000 2.780 473 K HA 0.000 4.320 4.320 0.000 0.000 0.191 473 K CA 0.000 56.541 56.287 0.423 0.000 0.838 473 K CB 0.000 32.627 32.500 0.211 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543