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 1eep_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKITKEALTF DDVSLIPRKS SVLPSEVSLK TQLTKNISLN IPFLSSAMDT DATA SEQUENCE VTESQMAIAI AKEGGIGIIH KNMSIEAQRK EIEKVKTYKX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXDFP NACKDLNNKL RVGAAVSIDI DATA SEQUENCE DTIERVEELV KAHVDILVID SAHGHSTRII ELIKKIKTKY PNLDLIAGNI DATA SEQUENCE VTKEAALDLI SVGADCLKVG IGPGSICTTR IVAGVGVPQI TAICDVYEAC DATA SEQUENCE NNTNICIIAD GGIRFSGDVV KAIAAGADSV MIGNLFAGTK ESPSEEIIYN DATA SEQUENCE GKKFKSXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXMVPYSGKL DATA SEQUENCE KDILTQLKGG LMSGMGYLGA ATISDLKINS KFVKISHS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 4 K N 0.085 120.484 120.400 -0.002 0.000 2.020 4 K HA 0.014 4.334 4.320 0.000 0.000 0.212 4 K C 0.805 177.402 176.600 -0.004 0.000 1.050 4 K CA 1.312 57.597 56.287 -0.003 0.000 0.929 4 K CB -0.058 32.439 32.500 -0.004 0.000 0.714 4 K HN 0.754 nan 8.250 nan 0.000 0.443 5 I N 2.889 123.456 120.570 -0.005 0.000 2.257 5 I HA 0.009 4.179 4.170 0.000 0.000 0.290 5 I C 1.647 177.761 176.117 -0.006 0.000 1.137 5 I CA 0.099 61.395 61.300 -0.006 0.000 1.255 5 I CB -0.623 37.372 38.000 -0.007 0.000 1.485 5 I HN 0.145 nan 8.210 nan 0.000 0.534 6 T N 2.963 117.514 114.554 -0.005 0.000 2.665 6 T HA -0.169 4.181 4.350 0.000 0.000 0.268 6 T C 0.771 175.468 174.700 -0.005 0.000 1.035 6 T CA 1.282 63.380 62.100 -0.003 0.000 1.151 6 T CB 0.063 68.930 68.868 -0.001 0.000 0.862 6 T HN 0.687 nan 8.240 nan 0.000 0.438 7 K N -1.149 119.246 120.400 -0.009 0.000 2.670 7 K HA 0.649 4.969 4.320 0.000 0.000 0.289 7 K C -1.454 175.136 176.600 -0.017 0.000 1.045 7 K CA -0.673 55.607 56.287 -0.011 0.000 0.834 7 K CB 0.551 33.045 32.500 -0.010 0.000 1.531 7 K HN 0.113 nan 8.250 nan 0.000 0.376 8 E N 0.272 120.460 120.200 -0.020 0.000 2.174 8 E HA 0.613 4.963 4.350 0.000 0.000 0.282 8 E C -0.697 175.881 176.600 -0.037 0.000 0.992 8 E CA -0.508 55.876 56.400 -0.027 0.000 0.803 8 E CB 1.396 31.081 29.700 -0.024 0.000 1.090 8 E HN 0.745 nan 8.360 nan 0.000 0.396 9 A N 2.265 125.058 122.820 -0.046 0.000 2.312 9 A HA 0.790 5.110 4.320 0.000 0.000 0.328 9 A C -0.321 177.213 177.584 -0.083 0.000 1.158 9 A CA -0.512 51.486 52.037 -0.064 0.000 0.821 9 A CB 0.561 19.524 19.000 -0.063 0.000 1.170 9 A HN 0.700 nan 8.150 nan 0.000 0.490 10 L N 1.824 122.979 121.223 -0.113 0.000 2.329 10 L HA 0.588 4.928 4.340 0.000 0.000 0.279 10 L C 0.880 177.633 176.870 -0.196 0.000 1.014 10 L CA -0.636 54.120 54.840 -0.142 0.000 0.814 10 L CB 1.972 43.931 42.059 -0.167 0.000 1.257 10 L HN 0.922 nan 8.230 nan 0.000 0.424 11 T N -2.292 112.153 114.554 -0.182 0.000 2.880 11 T HA 0.407 4.757 4.350 0.000 0.000 0.279 11 T C 1.069 175.647 174.700 -0.204 0.000 0.990 11 T CA -0.350 61.593 62.100 -0.261 0.000 0.938 11 T CB 0.561 69.334 68.868 -0.159 0.000 1.206 11 T HN 0.347 nan 8.240 nan 0.000 0.573 12 F N 0.579 120.503 119.950 -0.043 0.000 2.171 12 F HA -0.048 4.479 4.527 0.000 0.000 0.300 12 F C 2.305 178.097 175.800 -0.012 0.000 1.090 12 F CA 0.871 58.857 58.000 -0.024 0.000 1.293 12 F CB -0.131 38.885 39.000 0.027 0.000 1.013 12 F HN 0.504 nan 8.300 nan 0.000 0.486 13 D N -0.424 120.081 120.400 0.175 0.000 2.347 13 D HA -0.089 4.551 4.640 0.000 0.000 0.215 13 D C 0.953 177.278 176.300 0.042 0.000 0.976 13 D CA 0.739 54.802 54.000 0.105 0.000 0.884 13 D CB -0.344 40.513 40.800 0.096 0.000 0.915 13 D HN 0.342 nan 8.370 nan 0.000 0.526 14 D N 0.450 120.852 120.400 0.004 0.000 2.328 14 D HA 0.059 4.699 4.640 0.000 0.000 0.226 14 D C 0.240 176.518 176.300 -0.036 0.000 1.066 14 D CA 0.153 54.138 54.000 -0.025 0.000 0.861 14 D CB 1.284 42.051 40.800 -0.056 0.000 0.912 14 D HN -0.003 nan 8.370 nan 0.000 0.521 15 V N -0.708 119.196 119.914 -0.017 0.000 3.147 15 V HA 0.505 4.625 4.120 0.000 0.000 0.306 15 V C -1.107 175.048 176.094 0.103 0.000 1.209 15 V CA -0.623 61.667 62.300 -0.016 0.000 1.023 15 V CB 2.688 34.360 31.823 -0.251 0.000 1.059 15 V HN -0.055 nan 8.190 nan 0.000 0.435 16 S N 2.536 118.356 115.700 0.201 0.000 2.541 16 S HA 0.733 5.203 4.470 0.000 0.000 0.271 16 S C -1.508 173.245 174.600 0.255 0.000 1.133 16 S CA -0.519 57.798 58.200 0.196 0.000 0.876 16 S CB 1.496 64.738 63.200 0.071 0.000 1.105 16 S HN 0.589 nan 8.310 nan 0.000 0.470 17 L N 3.714 125.005 121.223 0.113 0.000 2.326 17 L HA 0.533 4.873 4.340 0.000 0.000 0.278 17 L C -0.362 176.462 176.870 -0.076 0.000 1.092 17 L CA -0.524 54.276 54.840 -0.066 0.000 0.810 17 L CB 0.959 42.921 42.059 -0.162 0.000 1.153 17 L HN 0.584 nan 8.230 nan 0.000 0.439 18 I N 4.426 124.944 120.570 -0.086 0.000 2.337 18 I HA 0.223 4.393 4.170 0.000 0.000 0.291 18 I C -1.900 174.192 176.117 -0.042 0.000 1.046 18 I CA -1.819 59.450 61.300 -0.051 0.000 1.324 18 I CB 0.803 38.785 38.000 -0.030 0.000 1.409 18 I HN 0.331 nan 8.210 nan 0.000 0.494 19 P HA 0.138 nan 4.420 nan 0.000 0.267 19 P C -0.619 176.703 177.300 0.037 0.000 1.201 19 P CA 0.067 63.201 63.100 0.056 0.000 0.775 19 P CB 0.550 32.315 31.700 0.108 0.000 0.854 20 R N 0.749 121.277 120.500 0.046 0.000 2.855 20 R HA 0.370 4.710 4.340 0.000 0.000 0.266 20 R C -0.304 176.008 176.300 0.020 0.000 1.034 20 R CA -1.251 54.860 56.100 0.019 0.000 0.944 20 R CB 1.537 31.837 30.300 0.001 0.000 1.219 20 R HN 0.355 nan 8.270 nan 0.000 0.474 21 K N 1.353 121.758 120.400 0.008 0.000 2.453 21 K HA 0.020 4.340 4.320 0.000 0.000 0.280 21 K C -0.477 176.120 176.600 -0.004 0.000 1.045 21 K CA 0.469 56.757 56.287 0.002 0.000 1.059 21 K CB 0.560 33.059 32.500 -0.000 0.000 0.901 21 K HN 0.431 nan 8.250 nan 0.000 0.475 22 S N 2.401 118.094 115.700 -0.012 0.000 2.537 22 S HA 0.350 4.820 4.470 0.000 0.000 0.301 22 S C 0.002 174.586 174.600 -0.026 0.000 1.092 22 S CA -0.742 57.445 58.200 -0.023 0.000 1.048 22 S CB 1.673 64.847 63.200 -0.042 0.000 1.053 22 S HN 0.646 nan 8.310 nan 0.000 0.501 23 S N 1.419 117.104 115.700 -0.024 0.000 2.687 23 S HA 0.226 4.696 4.470 0.000 0.000 0.247 23 S C -0.112 174.473 174.600 -0.025 0.000 1.050 23 S CA -0.116 58.071 58.200 -0.022 0.000 1.063 23 S CB 0.657 63.848 63.200 -0.015 0.000 1.039 23 S HN 0.829 nan 8.310 nan 0.000 0.580 24 V N 0.121 120.018 119.914 -0.029 0.000 2.715 24 V HA 0.653 4.773 4.120 0.000 0.000 0.310 24 V C -0.575 175.494 176.094 -0.043 0.000 1.054 24 V CA -1.087 61.195 62.300 -0.029 0.000 0.928 24 V CB 1.319 33.129 31.823 -0.021 0.000 1.007 24 V HN -0.001 nan 8.190 nan 0.000 0.437 25 L N 3.791 124.991 121.223 -0.039 0.000 2.357 25 L HA 0.449 4.789 4.340 0.000 0.000 0.273 25 L C -1.426 175.420 176.870 -0.040 0.000 1.080 25 L CA -1.742 53.069 54.840 -0.048 0.000 0.803 25 L CB 1.196 43.231 42.059 -0.039 0.000 1.174 25 L HN 0.447 nan 8.230 nan 0.000 0.443 26 P HA -0.177 nan 4.420 nan 0.000 0.217 26 P C 1.529 178.823 177.300 -0.010 0.000 1.148 26 P CA 1.428 64.512 63.100 -0.026 0.000 0.834 26 P CB 0.313 31.995 31.700 -0.030 0.000 0.783 27 S N -1.230 114.461 115.700 -0.014 0.000 2.489 27 S HA -0.060 4.410 4.470 0.000 0.000 0.228 27 S C 1.512 176.109 174.600 -0.005 0.000 0.995 27 S CA 0.683 58.879 58.200 -0.007 0.000 0.934 27 S CB -0.806 62.387 63.200 -0.011 0.000 0.771 27 S HN 0.285 nan 8.310 nan 0.000 0.522 28 E N 0.709 120.904 120.200 -0.008 0.000 2.474 28 E HA 0.242 4.592 4.350 0.000 0.000 0.195 28 E C -0.299 176.300 176.600 -0.002 0.000 1.039 28 E CA -0.209 56.187 56.400 -0.006 0.000 0.881 28 E CB 0.442 30.136 29.700 -0.010 0.000 0.970 28 E HN 0.261 nan 8.360 nan 0.000 0.486 29 V N 1.334 121.249 119.914 0.001 0.000 2.811 29 V HA 0.038 4.158 4.120 0.000 0.000 0.302 29 V C 0.236 176.337 176.094 0.013 0.000 1.063 29 V CA -0.025 62.279 62.300 0.005 0.000 1.088 29 V CB 1.638 33.465 31.823 0.007 0.000 0.982 29 V HN 0.046 nan 8.190 nan 0.000 0.485 30 S N 4.257 119.964 115.700 0.012 0.000 2.433 30 S HA 0.470 4.940 4.470 0.000 0.000 0.310 30 S C 0.385 174.997 174.600 0.020 0.000 1.097 30 S CA -0.730 57.480 58.200 0.017 0.000 1.103 30 S CB 0.627 63.835 63.200 0.012 0.000 0.992 30 S HN 0.591 nan 8.310 nan 0.000 0.469 31 L N 3.889 125.132 121.223 0.032 0.000 2.611 31 L HA 0.286 4.626 4.340 0.000 0.000 0.229 31 L C 1.218 178.104 176.870 0.026 0.000 1.137 31 L CA -0.057 54.806 54.840 0.037 0.000 0.901 31 L CB -0.253 41.855 42.059 0.081 0.000 1.098 31 L HN 0.607 nan 8.230 nan 0.000 0.456 32 K N 0.890 121.304 120.400 0.022 0.000 2.436 32 K HA 0.136 4.456 4.320 0.000 0.000 0.275 32 K C -0.057 176.546 176.600 0.005 0.000 0.999 32 K CA 0.477 56.775 56.287 0.018 0.000 0.980 32 K CB 0.891 33.402 32.500 0.019 0.000 0.919 32 K HN -0.093 nan 8.250 nan 0.000 0.484 33 T N 1.779 116.334 114.554 0.003 0.000 2.671 33 T HA 0.247 4.597 4.350 0.000 0.000 0.300 33 T C -1.835 172.866 174.700 0.002 0.000 1.238 33 T CA -0.771 61.325 62.100 -0.007 0.000 1.020 33 T CB 1.427 70.276 68.868 -0.032 0.000 1.503 33 T HN 0.547 nan 8.240 nan 0.000 0.497 34 Q N 1.723 121.524 119.800 0.002 0.000 2.312 34 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 34 Q C 0.132 176.137 176.000 0.008 0.000 0.995 34 Q CA -0.563 55.246 55.803 0.009 0.000 0.853 34 Q CB 2.140 30.886 28.738 0.014 0.000 1.300 34 Q HN 0.551 nan 8.270 nan 0.000 0.448 35 L N 2.066 123.296 121.223 0.012 0.000 2.221 35 L HA 0.108 4.448 4.340 0.000 0.000 0.202 35 L C 0.660 177.540 176.870 0.016 0.000 1.074 35 L CA 1.628 56.476 54.840 0.014 0.000 0.795 35 L CB 0.226 42.295 42.059 0.017 0.000 0.960 35 L HN 0.854 nan 8.230 nan 0.000 0.458 36 T N -4.435 110.129 114.554 0.016 0.000 2.778 36 T HA 0.250 4.600 4.350 0.000 0.000 0.293 36 T C 0.569 175.278 174.700 0.016 0.000 1.144 36 T CA -0.142 61.968 62.100 0.016 0.000 1.010 36 T CB 1.192 70.070 68.868 0.016 0.000 1.325 36 T HN 0.237 nan 8.240 nan 0.000 0.515 37 K N 0.413 120.822 120.400 0.015 0.000 2.283 37 K HA 0.012 4.332 4.320 0.000 0.000 0.202 37 K C 1.157 177.764 176.600 0.013 0.000 1.048 37 K CA 1.122 57.417 56.287 0.014 0.000 0.948 37 K CB -0.261 32.246 32.500 0.013 0.000 0.742 37 K HN 0.415 nan 8.250 nan 0.000 0.458 38 N N 0.529 119.237 118.700 0.013 0.000 2.356 38 N HA 0.147 4.887 4.740 0.000 0.000 0.178 38 N C 0.022 175.539 175.510 0.012 0.000 1.075 38 N CA 0.408 53.465 53.050 0.012 0.000 0.889 38 N CB 0.740 39.234 38.487 0.013 0.000 0.999 38 N HN 0.208 nan 8.380 nan 0.000 0.464 39 I N 1.257 121.835 120.570 0.013 0.000 2.410 39 I HA 0.162 4.332 4.170 0.000 0.000 0.286 39 I C -0.007 176.119 176.117 0.015 0.000 1.009 39 I CA -0.590 60.718 61.300 0.014 0.000 1.111 39 I CB 1.815 39.824 38.000 0.015 0.000 1.262 39 I HN -0.104 nan 8.210 nan 0.000 0.443 40 S N 7.111 122.820 115.700 0.016 0.000 2.722 40 S HA 0.840 5.310 4.470 0.000 0.000 0.292 40 S C -0.652 173.961 174.600 0.021 0.000 1.135 40 S CA -0.705 57.505 58.200 0.017 0.000 1.003 40 S CB 1.890 65.100 63.200 0.016 0.000 1.067 40 S HN 0.512 nan 8.310 nan 0.000 0.546 41 L N 1.026 122.262 121.223 0.023 0.000 2.333 41 L HA 0.520 4.860 4.340 0.000 0.000 0.263 41 L C 0.356 177.249 176.870 0.038 0.000 1.014 41 L CA -1.027 53.832 54.840 0.033 0.000 0.820 41 L CB 1.924 44.004 42.059 0.036 0.000 1.352 41 L HN 0.651 nan 8.230 nan 0.000 0.421 42 N N 1.307 120.038 118.700 0.052 0.000 2.392 42 N HA 0.202 4.942 4.740 0.000 0.000 0.177 42 N C -0.278 175.280 175.510 0.080 0.000 1.066 42 N CA 0.545 53.630 53.050 0.057 0.000 0.895 42 N CB 0.616 39.137 38.487 0.058 0.000 0.988 42 N HN 0.500 nan 8.380 nan 0.000 0.457 43 I N -2.611 118.026 120.570 0.112 0.000 2.569 43 I HA 0.419 4.589 4.170 0.000 0.000 0.290 43 I C -2.558 173.640 176.117 0.135 0.000 1.088 43 I CA -2.293 59.120 61.300 0.188 0.000 1.047 43 I CB 3.077 41.275 38.000 0.329 0.000 1.237 43 I HN -0.303 nan 8.210 nan 0.000 0.421 44 P HA 0.112 nan 4.420 nan 0.000 0.277 44 P C -0.955 176.026 177.300 -0.531 0.000 1.617 44 P CA 0.580 63.501 63.100 -0.299 0.000 0.829 44 P CB -0.797 30.678 31.700 -0.375 0.000 1.774 45 F N -0.107 119.880 119.950 0.061 0.000 2.551 45 F HA 0.486 5.013 4.527 0.000 0.000 0.316 45 F C 0.225 176.087 175.800 0.102 0.000 1.089 45 F CA -1.277 56.779 58.000 0.094 0.000 0.915 45 F CB 1.694 40.786 39.000 0.152 0.000 1.186 45 F HN -0.284 nan 8.300 nan 0.000 0.456 46 L N 1.620 123.018 121.223 0.292 0.000 2.370 46 L HA 0.600 4.940 4.340 0.000 0.000 0.266 46 L C -0.331 176.705 176.870 0.277 0.000 1.002 46 L CA -0.607 54.360 54.840 0.212 0.000 0.818 46 L CB 2.417 44.549 42.059 0.121 0.000 1.325 46 L HN 0.624 nan 8.230 nan 0.000 0.418 47 S N 0.151 116.000 115.700 0.249 0.000 2.480 47 S HA 0.523 4.993 4.470 0.000 0.000 0.286 47 S C 0.121 174.829 174.600 0.179 0.000 1.180 47 S CA -0.623 57.762 58.200 0.308 0.000 1.075 47 S CB 1.402 64.751 63.200 0.248 0.000 0.996 47 S HN 0.592 nan 8.310 nan 0.000 0.487 48 S N 2.170 117.960 115.700 0.151 0.000 2.558 48 S HA 0.266 4.736 4.470 0.000 0.000 0.291 48 S C 0.887 175.544 174.600 0.096 0.000 1.306 48 S CA -0.099 58.156 58.200 0.092 0.000 1.056 48 S CB -0.129 63.103 63.200 0.053 0.000 0.836 48 S HN 1.266 nan 8.310 nan 0.000 0.504 49 A N 5.943 128.814 122.820 0.084 0.000 3.033 49 A HA 0.382 4.702 4.320 0.000 0.000 0.250 49 A C 0.204 177.853 177.584 0.109 0.000 1.633 49 A CA -0.138 51.964 52.037 0.108 0.000 1.290 49 A CB -0.768 18.284 19.000 0.086 0.000 1.048 49 A HN 0.812 nan 8.150 nan 0.000 0.648 50 M N 0.664 120.307 119.600 0.072 0.000 2.336 50 M HA 0.205 4.686 4.480 0.000 0.000 0.342 50 M C 0.619 176.824 176.300 -0.158 0.000 1.128 50 M CA -0.633 54.658 55.300 -0.016 0.000 1.016 50 M CB 1.753 34.345 32.600 -0.013 0.000 1.665 50 M HN 0.522 nan 8.290 nan 0.000 0.445 51 D N -0.246 119.890 120.400 -0.440 0.000 2.392 51 D HA -0.115 4.525 4.640 0.000 0.000 0.228 51 D C 1.216 177.283 176.300 -0.387 0.000 1.003 51 D CA 1.007 54.400 54.000 -1.012 0.000 0.917 51 D CB -0.250 40.013 40.800 -0.894 0.000 0.890 51 D HN 0.510 nan 8.370 nan 0.000 0.532 52 T N -1.114 113.333 114.554 -0.179 0.000 3.069 52 T HA 0.147 4.497 4.350 0.000 0.000 0.252 52 T C 1.271 175.967 174.700 -0.007 0.000 1.053 52 T CA 0.630 62.688 62.100 -0.069 0.000 0.964 52 T CB 0.158 69.001 68.868 -0.041 0.000 1.005 52 T HN 0.161 nan 8.240 nan 0.000 0.532 53 V N -1.091 118.830 119.914 0.011 0.000 3.229 53 V HA 0.452 4.572 4.120 0.000 0.000 0.239 53 V C 0.120 176.270 176.094 0.092 0.000 1.390 53 V CA 0.225 62.568 62.300 0.072 0.000 1.231 53 V CB 1.117 33.007 31.823 0.112 0.000 1.025 53 V HN 0.211 nan 8.190 nan 0.000 0.461 54 T N 2.115 116.739 114.554 0.118 0.000 2.809 54 T HA 0.695 5.045 4.350 0.000 0.000 0.296 54 T C -0.595 174.214 174.700 0.181 0.000 1.015 54 T CA -0.126 62.052 62.100 0.131 0.000 0.954 54 T CB 1.823 70.761 68.868 0.117 0.000 0.950 54 T HN 0.626 nan 8.240 nan 0.000 0.450 55 E N 0.779 121.040 120.200 0.102 0.000 2.431 55 E HA 0.370 4.720 4.350 0.000 0.000 0.240 55 E C 1.242 177.845 176.600 0.005 0.000 0.867 55 E CA -0.540 55.897 56.400 0.062 0.000 0.888 55 E CB 1.104 30.858 29.700 0.090 0.000 1.739 55 E HN 0.494 nan 8.360 nan 0.000 0.413 56 S N 0.025 115.718 115.700 -0.013 0.000 2.374 56 S HA -0.242 4.228 4.470 0.000 0.000 0.227 56 S C 1.573 176.138 174.600 -0.058 0.000 1.037 56 S CA 1.239 59.419 58.200 -0.033 0.000 1.024 56 S CB -0.159 63.027 63.200 -0.023 0.000 0.861 56 S HN 0.338 nan 8.310 nan 0.000 0.456 57 Q N 0.349 120.123 119.800 -0.044 0.000 2.119 57 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 57 Q C 2.151 178.093 176.000 -0.097 0.000 0.972 57 Q CA 1.491 57.252 55.803 -0.071 0.000 0.847 57 Q CB -0.555 28.162 28.738 -0.034 0.000 0.903 57 Q HN 0.699 nan 8.270 nan 0.000 0.433 58 M N 0.393 119.953 119.600 -0.067 0.000 2.156 58 M HA 0.016 4.496 4.480 0.000 0.000 0.264 58 M C 1.905 178.142 176.300 -0.105 0.000 1.067 58 M CA 1.640 56.888 55.300 -0.086 0.000 1.131 58 M CB -0.478 32.102 32.600 -0.033 0.000 1.368 58 M HN 0.090 nan 8.290 nan 0.000 0.416 59 A N 0.380 123.153 122.820 -0.079 0.000 1.902 59 A HA -0.125 4.195 4.320 0.000 0.000 0.217 59 A C 2.212 179.713 177.584 -0.138 0.000 1.181 59 A CA 2.059 54.048 52.037 -0.080 0.000 0.623 59 A CB -1.126 17.840 19.000 -0.056 0.000 0.818 59 A HN 0.607 nan 8.150 nan 0.000 0.443 60 I N -0.404 120.047 120.570 -0.199 0.000 2.163 60 I HA -0.264 3.906 4.170 0.000 0.000 0.240 60 I C 3.025 178.930 176.117 -0.354 0.000 1.081 60 I CA 1.034 62.129 61.300 -0.342 0.000 1.353 60 I CB -0.443 37.253 38.000 -0.506 0.000 1.054 60 I HN 0.361 nan 8.210 nan 0.000 0.407 61 A N 0.696 123.342 122.820 -0.289 0.000 1.892 61 A HA -0.254 4.066 4.320 0.000 0.000 0.218 61 A C 2.385 179.843 177.584 -0.210 0.000 1.188 61 A CA 1.897 53.782 52.037 -0.252 0.000 0.631 61 A CB -0.853 18.026 19.000 -0.200 0.000 0.822 61 A HN 0.504 nan 8.150 nan 0.000 0.447 62 I N -1.213 119.245 120.570 -0.187 0.000 2.617 62 I HA -0.052 4.118 4.170 0.000 0.000 0.256 62 I C 2.501 178.567 176.117 -0.085 0.000 1.167 62 I CA 0.986 62.201 61.300 -0.142 0.000 1.469 62 I CB -0.058 37.864 38.000 -0.130 0.000 1.098 62 I HN 0.314 nan 8.210 nan 0.000 0.436 63 A N 0.613 123.369 122.820 -0.106 0.000 1.968 63 A HA -0.173 4.147 4.320 0.000 0.000 0.217 63 A C 2.199 179.731 177.584 -0.087 0.000 1.169 63 A CA 1.278 53.269 52.037 -0.077 0.000 0.638 63 A CB -0.359 18.587 19.000 -0.090 0.000 0.812 63 A HN 0.360 nan 8.150 nan 0.000 0.446 64 K N -0.293 120.004 120.400 -0.172 0.000 2.283 64 K HA -0.058 4.262 4.320 0.000 0.000 0.202 64 K C 1.286 177.886 176.600 0.001 0.000 1.048 64 K CA 1.063 57.229 56.287 -0.202 0.000 0.948 64 K CB 0.081 32.233 32.500 -0.580 0.000 0.742 64 K HN 0.339 nan 8.250 nan 0.000 0.458 65 E N -0.914 119.287 120.200 0.003 0.000 2.400 65 E HA 0.035 4.385 4.350 0.000 0.000 0.195 65 E C 1.146 177.783 176.600 0.061 0.000 1.012 65 E CA 0.676 57.111 56.400 0.058 0.000 0.875 65 E CB 1.083 30.784 29.700 0.002 0.000 0.859 65 E HN 0.453 nan 8.360 nan 0.000 0.498 66 G N 0.273 109.101 108.800 0.047 0.000 2.205 66 G HA2 -0.151 3.809 3.960 0.000 0.000 0.180 66 G HA3 -0.151 3.809 3.960 0.000 0.000 0.180 66 G C 0.620 175.567 174.900 0.078 0.000 1.004 66 G CA -0.084 45.055 45.100 0.065 0.000 0.670 66 G HN 0.522 nan 8.290 nan 0.000 0.496 67 G N -0.775 108.072 108.800 0.078 0.000 2.857 67 G HA2 0.780 4.740 3.960 0.000 0.000 0.217 67 G HA3 0.780 4.740 3.960 0.000 0.000 0.217 67 G C -0.654 174.281 174.900 0.058 0.000 1.357 67 G CA -0.360 44.803 45.100 0.104 0.000 1.033 67 G HN 0.970 nan 8.290 nan 0.000 0.571 68 I N -0.868 119.743 120.570 0.069 0.000 2.752 68 I HA 0.620 4.790 4.170 0.000 0.000 0.295 68 I C -0.100 176.047 176.117 0.050 0.000 1.219 68 I CA -0.855 60.469 61.300 0.040 0.000 1.030 68 I CB 2.149 40.172 38.000 0.037 0.000 1.259 68 I HN 0.698 nan 8.210 nan 0.000 0.423 69 G N 6.785 115.599 108.800 0.023 0.000 2.389 69 G HA2 0.670 4.630 3.960 0.000 0.000 0.328 69 G HA3 0.670 4.630 3.960 0.000 0.000 0.328 69 G C -1.062 173.858 174.900 0.033 0.000 1.133 69 G CA -0.511 44.609 45.100 0.034 0.000 0.891 69 G HN 0.512 nan 8.290 nan 0.000 0.485 70 I N 3.210 123.810 120.570 0.051 0.000 2.405 70 I HA 0.178 4.348 4.170 0.000 0.000 0.280 70 I C -0.129 176.016 176.117 0.047 0.000 1.027 70 I CA -0.793 60.532 61.300 0.041 0.000 1.161 70 I CB 1.449 39.478 38.000 0.048 0.000 1.300 70 I HN 0.167 nan 8.210 nan 0.000 0.463 71 I N 5.816 126.393 120.570 0.013 0.000 2.752 71 I HA -0.075 4.095 4.170 0.000 0.000 0.289 71 I C 0.840 176.947 176.117 -0.016 0.000 1.197 71 I CA 0.202 61.491 61.300 -0.018 0.000 1.432 71 I CB -0.539 37.413 38.000 -0.080 0.000 1.359 71 I HN 0.632 nan 8.210 nan 0.000 0.571 72 H N 5.771 124.847 119.070 0.010 0.000 2.745 72 H HA 0.200 4.756 4.556 0.000 0.000 0.373 72 H C 0.710 176.041 175.328 0.006 0.000 1.226 72 H CA -0.583 55.472 56.048 0.011 0.000 1.435 72 H CB 0.524 30.295 29.762 0.015 0.000 1.461 72 H HN 0.572 nan 8.280 nan 0.000 0.616 73 K N 0.788 121.245 120.400 0.095 0.000 2.374 73 K HA 0.014 4.334 4.320 0.000 0.000 0.196 73 K C 0.232 176.887 176.600 0.093 0.000 1.023 73 K CA 0.171 56.475 56.287 0.029 0.000 1.103 73 K CB 0.110 32.632 32.500 0.036 0.000 0.848 73 K HN 0.449 nan 8.250 nan 0.000 0.528 74 N N 2.405 121.293 118.700 0.314 0.000 3.210 74 N HA 0.085 4.825 4.740 0.000 0.000 0.314 74 N C -0.854 174.779 175.510 0.204 0.000 1.291 74 N CA -0.109 53.091 53.050 0.250 0.000 1.202 74 N CB -0.234 38.385 38.487 0.220 0.000 1.475 74 N HN 0.434 nan 8.380 nan 0.000 0.554 75 M N -2.345 117.294 119.600 0.067 0.000 2.732 75 M HA 0.410 4.890 4.480 0.000 0.000 0.272 75 M C -0.461 175.835 176.300 -0.007 0.000 1.203 75 M CA -1.107 54.206 55.300 0.022 0.000 0.841 75 M CB 0.982 33.556 32.600 -0.043 0.000 1.685 75 M HN -0.027 nan 8.290 nan 0.000 0.492 76 S N 0.374 116.071 115.700 -0.006 0.000 2.572 76 S HA 0.266 4.736 4.470 0.000 0.000 0.267 76 S C 0.904 175.490 174.600 -0.024 0.000 1.361 76 S CA -0.465 57.730 58.200 -0.009 0.000 1.009 76 S CB 0.297 63.493 63.200 -0.006 0.000 0.888 76 S HN 0.722 nan 8.310 nan 0.000 0.553 77 I N 1.432 121.991 120.570 -0.019 0.000 2.315 77 I HA -0.123 4.047 4.170 0.000 0.000 0.248 77 I C 3.138 179.237 176.117 -0.031 0.000 1.117 77 I CA 1.795 63.079 61.300 -0.027 0.000 1.404 77 I CB -1.233 36.756 38.000 -0.018 0.000 1.071 77 I HN 0.950 nan 8.210 nan 0.000 0.419 78 E N 1.316 121.502 120.200 -0.024 0.000 2.072 78 E HA -0.152 4.198 4.350 0.000 0.000 0.191 78 E C 2.330 178.912 176.600 -0.030 0.000 0.985 78 E CA 1.371 57.756 56.400 -0.024 0.000 0.801 78 E CB -0.797 28.893 29.700 -0.016 0.000 0.750 78 E HN 0.587 nan 8.360 nan 0.000 0.452 79 A N 0.167 122.968 122.820 -0.031 0.000 1.877 79 A HA -0.252 4.068 4.320 0.000 0.000 0.216 79 A C 2.345 179.893 177.584 -0.060 0.000 1.186 79 A CA 1.978 53.992 52.037 -0.038 0.000 0.620 79 A CB -0.453 18.526 19.000 -0.034 0.000 0.822 79 A HN 0.531 nan 8.150 nan 0.000 0.443 80 Q N -0.967 118.788 119.800 -0.075 0.000 2.170 80 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 80 Q C 2.357 178.314 176.000 -0.073 0.000 0.976 80 Q CA 1.529 57.275 55.803 -0.096 0.000 0.858 80 Q CB -0.094 28.584 28.738 -0.099 0.000 0.907 80 Q HN 0.708 nan 8.270 nan 0.000 0.433 81 R N 0.307 120.772 120.500 -0.059 0.000 2.066 81 R HA -0.152 4.188 4.340 0.000 0.000 0.232 81 R C 2.466 178.738 176.300 -0.047 0.000 1.131 81 R CA 1.877 57.945 56.100 -0.055 0.000 0.955 81 R CB -0.216 30.053 30.300 -0.051 0.000 0.851 81 R HN 0.052 nan 8.270 nan 0.000 0.432 82 K N 1.322 121.698 120.400 -0.040 0.000 2.063 82 K HA -0.146 4.174 4.320 0.000 0.000 0.208 82 K C 1.884 178.468 176.600 -0.027 0.000 1.048 82 K CA 1.736 58.005 56.287 -0.029 0.000 0.928 82 K CB -0.687 31.799 32.500 -0.023 0.000 0.713 82 K HN 0.327 nan 8.250 nan 0.000 0.442 83 E N 0.381 120.559 120.200 -0.038 0.000 2.085 83 E HA -0.115 4.235 4.350 0.000 0.000 0.194 83 E C 2.061 178.642 176.600 -0.031 0.000 0.994 83 E CA 1.138 57.515 56.400 -0.037 0.000 0.801 83 E CB -0.225 29.438 29.700 -0.062 0.000 0.743 83 E HN 0.520 nan 8.360 nan 0.000 0.453 84 I N 1.300 121.848 120.570 -0.036 0.000 2.226 84 I HA -0.221 3.949 4.170 0.000 0.000 0.245 84 I C 2.132 178.244 176.117 -0.008 0.000 1.100 84 I CA 1.218 62.503 61.300 -0.025 0.000 1.374 84 I CB -1.076 36.906 38.000 -0.031 0.000 1.057 84 I HN 0.163 nan 8.210 nan 0.000 0.413 85 E N 0.761 120.953 120.200 -0.012 0.000 2.110 85 E HA -0.207 4.143 4.350 0.000 0.000 0.193 85 E C 2.164 178.775 176.600 0.019 0.000 0.988 85 E CA 1.011 57.412 56.400 0.001 0.000 0.804 85 E CB -0.034 29.658 29.700 -0.013 0.000 0.745 85 E HN 0.465 nan 8.360 nan 0.000 0.458 86 K N 0.390 120.798 120.400 0.014 0.000 2.063 86 K HA -0.143 4.177 4.320 0.000 0.000 0.208 86 K C 2.187 178.817 176.600 0.051 0.000 1.048 86 K CA 1.351 57.657 56.287 0.032 0.000 0.928 86 K CB -0.110 32.401 32.500 0.019 0.000 0.713 86 K HN 0.007 nan 8.250 nan 0.000 0.442 87 V N 1.788 121.713 119.914 0.019 0.000 2.358 87 V HA -0.196 3.924 4.120 0.000 0.000 0.246 87 V C 2.029 178.151 176.094 0.047 0.000 1.047 87 V CA 1.526 63.829 62.300 0.004 0.000 1.035 87 V CB -0.325 31.482 31.823 -0.027 0.000 0.658 87 V HN 0.206 nan 8.190 nan 0.000 0.452 88 K N 0.710 121.139 120.400 0.047 0.000 2.365 88 K HA -0.034 4.286 4.320 0.000 0.000 0.199 88 K C 1.765 178.410 176.600 0.075 0.000 1.045 88 K CA 1.479 57.804 56.287 0.063 0.000 0.962 88 K CB -0.412 32.130 32.500 0.069 0.000 0.759 88 K HN 0.721 nan 8.250 nan 0.000 0.469 89 T N -2.851 111.750 114.554 0.078 0.000 3.174 89 T HA 0.089 4.439 4.350 0.000 0.000 0.269 89 T C 0.348 175.093 174.700 0.075 0.000 1.017 89 T CA -0.701 61.437 62.100 0.062 0.000 0.899 89 T CB -0.472 68.421 68.868 0.040 0.000 1.077 89 T HN -0.029 nan 8.240 nan 0.000 0.552 90 Y N 3.350 123.637 120.300 -0.021 0.000 2.652 90 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 90 Y C 1.018 176.900 175.900 -0.029 0.000 1.254 90 Y CA 0.006 58.086 58.100 -0.033 0.000 1.480 90 Y CB 0.105 38.531 38.460 -0.056 0.000 1.345 90 Y HN 0.483 nan 8.280 nan 0.000 0.617 131 F N 0.581 120.543 119.950 0.020 0.000 2.564 131 F HA 0.491 5.018 4.527 0.000 0.000 0.368 131 F C -1.736 174.074 175.800 0.016 0.000 1.127 131 F CA -1.890 56.118 58.000 0.015 0.000 1.170 131 F CB 1.799 40.810 39.000 0.018 0.000 1.397 131 F HN 0.284 nan 8.300 nan 0.000 0.493 132 P HA -0.119 nan 4.420 nan 0.000 0.218 132 P C 0.889 178.239 177.300 0.083 0.000 1.148 132 P CA 1.237 64.382 63.100 0.075 0.000 0.822 132 P CB 0.326 32.046 31.700 0.032 0.000 0.784 133 N N -0.585 118.173 118.700 0.097 0.000 2.336 133 N HA 0.116 4.856 4.740 0.000 0.000 0.189 133 N C 0.557 176.117 175.510 0.082 0.000 1.113 133 N CA 0.081 53.180 53.050 0.082 0.000 0.858 133 N CB -0.200 38.334 38.487 0.078 0.000 0.970 133 N HN 0.064 nan 8.380 nan 0.000 0.471 134 A N 0.940 123.821 122.820 0.103 0.000 2.616 134 A HA -0.078 4.242 4.320 0.000 0.000 0.234 134 A C 0.394 178.003 177.584 0.042 0.000 1.024 134 A CA 0.280 52.355 52.037 0.063 0.000 0.758 134 A CB -0.055 18.986 19.000 0.067 0.000 0.939 134 A HN 0.426 nan 8.150 nan 0.000 0.510 135 C N 4.274 123.587 119.300 0.022 0.000 2.239 135 C HA 0.609 5.069 4.460 0.000 0.000 0.323 135 C C 0.305 175.303 174.990 0.014 0.000 1.205 135 C CA -0.643 58.388 59.018 0.022 0.000 1.584 135 C CB -1.046 26.708 27.740 0.023 0.000 2.201 135 C HN 0.850 nan 8.230 nan 0.000 0.475 136 K N 3.386 123.797 120.400 0.019 0.000 2.350 136 K HA 0.573 4.893 4.320 0.000 0.000 0.241 136 K C -0.689 175.919 176.600 0.013 0.000 0.994 136 K CA -0.644 55.653 56.287 0.017 0.000 0.839 136 K CB 1.495 34.009 32.500 0.023 0.000 1.244 136 K HN 0.716 nan 8.250 nan 0.000 0.443 137 D N -0.122 120.284 120.400 0.009 0.000 2.423 137 D HA 0.069 4.709 4.640 0.000 0.000 0.255 137 D C 1.006 177.306 176.300 -0.001 0.000 1.174 137 D CA -0.551 53.450 54.000 0.003 0.000 1.008 137 D CB 0.431 41.228 40.800 -0.004 0.000 1.101 137 D HN 0.370 nan 8.370 nan 0.000 0.516 138 L N -0.640 120.580 121.223 -0.006 0.000 2.450 138 L HA -0.128 4.212 4.340 0.000 0.000 0.225 138 L C 1.241 178.105 176.870 -0.011 0.000 1.145 138 L CA 0.854 55.690 54.840 -0.007 0.000 0.801 138 L CB -0.571 41.481 42.059 -0.011 0.000 0.924 138 L HN 0.409 nan 8.230 nan 0.000 0.447 139 N N 0.206 118.896 118.700 -0.016 0.000 2.251 139 N HA 0.006 4.746 4.740 0.000 0.000 0.217 139 N C 0.048 175.557 175.510 -0.003 0.000 1.124 139 N CA 0.060 53.100 53.050 -0.017 0.000 0.843 139 N CB 0.222 38.687 38.487 -0.037 0.000 1.024 139 N HN 0.313 nan 8.380 nan 0.000 0.501 140 N N 0.563 119.265 118.700 0.004 0.000 2.741 140 N HA -0.153 4.587 4.740 0.000 0.000 0.250 140 N C -1.017 174.506 175.510 0.022 0.000 1.115 140 N CA 0.715 53.773 53.050 0.014 0.000 0.724 140 N CB -0.155 38.341 38.487 0.014 0.000 1.090 140 N HN 0.057 nan 8.380 nan 0.000 0.558 141 K N 0.987 121.400 120.400 0.020 0.000 2.164 141 K HA 0.376 4.696 4.320 0.000 0.000 0.258 141 K C 0.350 176.968 176.600 0.030 0.000 0.951 141 K CA -0.628 55.679 56.287 0.033 0.000 0.844 141 K CB 1.255 33.775 32.500 0.032 0.000 1.099 141 K HN 0.157 nan 8.250 nan 0.000 0.435 142 L N 3.425 124.670 121.223 0.037 0.000 2.525 142 L HA -0.013 4.327 4.340 0.000 0.000 0.278 142 L C 1.153 178.025 176.870 0.003 0.000 1.218 142 L CA 0.144 54.990 54.840 0.009 0.000 0.878 142 L CB 0.116 42.164 42.059 -0.020 0.000 1.127 142 L HN 0.223 nan 8.230 nan 0.000 0.492 143 R N 2.203 122.702 120.500 -0.002 0.000 2.694 143 R HA 0.498 4.838 4.340 0.000 0.000 0.268 143 R C -0.477 175.820 176.300 -0.005 0.000 1.061 143 R CA -0.252 55.850 56.100 0.002 0.000 1.133 143 R CB 1.120 31.424 30.300 0.007 0.000 1.020 143 R HN 0.436 nan 8.270 nan 0.000 0.475 144 V N -0.175 119.739 119.914 0.001 0.000 3.108 144 V HA 0.611 4.731 4.120 0.000 0.000 0.287 144 V C -0.778 175.317 176.094 0.001 0.000 1.436 144 V CA -0.360 61.938 62.300 -0.003 0.000 1.001 144 V CB 2.397 34.214 31.823 -0.011 0.000 1.141 144 V HN 0.916 nan 8.190 nan 0.000 0.443 145 G N 2.657 111.458 108.800 0.001 0.000 2.714 145 G HA2 1.027 4.987 3.960 0.000 0.000 0.292 145 G HA3 1.027 4.987 3.960 0.000 0.000 0.292 145 G C -0.935 173.960 174.900 -0.008 0.000 1.308 145 G CA -0.291 44.809 45.100 -0.001 0.000 0.964 145 G HN 1.720 nan 8.290 nan 0.000 0.484 146 A N -1.068 121.743 122.820 -0.015 0.000 2.520 146 A HA 0.866 5.186 4.320 0.000 0.000 0.298 146 A C -0.186 177.389 177.584 -0.016 0.000 1.051 146 A CA 0.039 52.062 52.037 -0.024 0.000 0.690 146 A CB 1.404 20.377 19.000 -0.045 0.000 1.281 146 A HN 2.018 nan 8.150 nan 0.000 0.402 147 A N 0.663 123.480 122.820 -0.005 0.000 2.304 147 A HA 0.785 5.105 4.320 0.000 0.000 0.301 147 A C -0.455 177.128 177.584 -0.002 0.000 1.132 147 A CA -0.528 51.514 52.037 0.008 0.000 0.819 147 A CB 1.065 20.086 19.000 0.035 0.000 1.094 147 A HN 2.007 nan 8.150 nan 0.000 0.492 148 V N 1.403 121.318 119.914 0.002 0.000 2.932 148 V HA 0.700 4.820 4.120 0.000 0.000 0.307 148 V C -0.181 175.919 176.094 0.010 0.000 1.147 148 V CA 0.293 62.592 62.300 -0.001 0.000 0.951 148 V CB 2.546 34.359 31.823 -0.017 0.000 1.031 148 V HN 1.566 nan 8.190 nan 0.000 0.426 149 S N 5.593 121.302 115.700 0.014 0.000 2.709 149 S HA 0.689 5.159 4.470 0.000 0.000 0.302 149 S C -0.380 174.231 174.600 0.018 0.000 1.127 149 S CA -0.904 57.307 58.200 0.019 0.000 0.905 149 S CB 1.622 64.837 63.200 0.025 0.000 1.151 149 S HN 0.668 nan 8.310 nan 0.000 0.510 150 I N 1.895 122.477 120.570 0.020 0.000 2.587 150 I HA 0.271 4.441 4.170 0.000 0.000 0.284 150 I C -0.201 175.927 176.117 0.019 0.000 1.134 150 I CA 0.672 61.983 61.300 0.019 0.000 1.410 150 I CB -0.062 37.950 38.000 0.020 0.000 1.392 150 I HN 0.692 nan 8.210 nan 0.000 0.545 151 D N 3.520 123.931 120.400 0.017 0.000 2.812 151 D HA 0.433 5.073 4.640 0.000 0.000 0.318 151 D C 0.837 177.146 176.300 0.015 0.000 1.234 151 D CA -0.383 53.626 54.000 0.016 0.000 0.989 151 D CB 1.283 42.092 40.800 0.015 0.000 1.442 151 D HN 0.170 nan 8.370 nan 0.000 0.537 152 I N -0.348 120.230 120.570 0.014 0.000 2.761 152 I HA 0.066 4.236 4.170 0.000 0.000 0.261 152 I C 0.812 176.938 176.117 0.015 0.000 1.198 152 I CA 1.807 63.116 61.300 0.014 0.000 1.482 152 I CB -0.940 37.067 38.000 0.012 0.000 1.100 152 I HN 0.494 nan 8.210 nan 0.000 0.445 153 D N -1.849 118.560 120.400 0.014 0.000 2.804 153 D HA 0.183 4.823 4.640 0.000 0.000 0.308 153 D C 0.957 177.266 176.300 0.015 0.000 1.371 153 D CA 0.483 54.492 54.000 0.015 0.000 0.823 153 D CB -0.436 40.370 40.800 0.012 0.000 1.126 153 D HN 0.248 nan 8.370 nan 0.000 0.467 154 T N 0.297 114.861 114.554 0.017 0.000 2.708 154 T HA -0.108 4.242 4.350 0.000 0.000 0.266 154 T C 1.855 176.568 174.700 0.021 0.000 1.037 154 T CA 0.632 62.740 62.100 0.015 0.000 1.146 154 T CB -0.006 68.873 68.868 0.018 0.000 0.865 154 T HN 0.207 nan 8.240 nan 0.000 0.435 155 I N 1.541 122.137 120.570 0.043 0.000 2.208 155 I HA -0.141 4.029 4.170 0.000 0.000 0.245 155 I C 2.571 178.734 176.117 0.076 0.000 1.097 155 I CA 1.410 62.759 61.300 0.082 0.000 1.363 155 I CB -1.135 36.918 38.000 0.089 0.000 1.051 155 I HN 0.438 nan 8.210 nan 0.000 0.413 156 E N 1.120 121.348 120.200 0.047 0.000 2.072 156 E HA -0.254 4.096 4.350 0.000 0.000 0.191 156 E C 2.431 179.039 176.600 0.014 0.000 0.985 156 E CA 1.006 57.428 56.400 0.036 0.000 0.801 156 E CB 0.013 29.727 29.700 0.024 0.000 0.750 156 E HN 0.337 nan 8.360 nan 0.000 0.452 157 R N 0.181 120.680 120.500 -0.001 0.000 2.073 157 R HA -0.129 4.211 4.340 0.000 0.000 0.234 157 R C 2.325 178.591 176.300 -0.056 0.000 1.134 157 R CA 1.584 57.669 56.100 -0.025 0.000 0.952 157 R CB -0.231 30.054 30.300 -0.024 0.000 0.850 157 R HN 0.096 nan 8.270 nan 0.000 0.433 158 V N 1.414 121.282 119.914 -0.077 0.000 2.287 158 V HA -0.263 3.857 4.120 0.000 0.000 0.248 158 V C 2.831 178.775 176.094 -0.250 0.000 1.053 158 V CA 2.517 64.701 62.300 -0.194 0.000 1.027 158 V CB -1.147 30.524 31.823 -0.253 0.000 0.646 158 V HN 0.713 nan 8.190 nan 0.000 0.447 159 E N -0.032 120.120 120.200 -0.081 0.000 2.070 159 E HA -0.360 3.990 4.350 0.000 0.000 0.197 159 E C 1.995 178.588 176.600 -0.012 0.000 1.004 159 E CA 1.841 58.272 56.400 0.052 0.000 0.805 159 E CB -0.697 29.097 29.700 0.157 0.000 0.744 159 E HN 0.669 nan 8.360 nan 0.000 0.451 160 E N -0.044 120.139 120.200 -0.028 0.000 2.106 160 E HA -0.006 4.344 4.350 0.000 0.000 0.192 160 E C 2.125 178.683 176.600 -0.071 0.000 0.984 160 E CA 0.769 57.144 56.400 -0.041 0.000 0.806 160 E CB -0.239 29.440 29.700 -0.034 0.000 0.750 160 E HN 0.597 nan 8.360 nan 0.000 0.458 161 L N -0.624 120.544 121.223 -0.092 0.000 2.046 161 L HA -0.150 4.190 4.340 0.000 0.000 0.208 161 L C 2.231 179.040 176.870 -0.102 0.000 1.077 161 L CA 0.741 55.522 54.840 -0.098 0.000 0.747 161 L CB -0.402 41.591 42.059 -0.110 0.000 0.896 161 L HN 0.061 nan 8.230 nan 0.000 0.432 162 V N -0.186 119.647 119.914 -0.136 0.000 2.626 162 V HA -0.233 3.887 4.120 0.000 0.000 0.252 162 V C 2.376 178.448 176.094 -0.037 0.000 1.067 162 V CA 1.513 63.760 62.300 -0.088 0.000 1.081 162 V CB -0.499 31.237 31.823 -0.144 0.000 0.686 162 V HN 0.412 nan 8.190 nan 0.000 0.468 163 K N 0.436 120.787 120.400 -0.082 0.000 2.155 163 K HA 0.006 4.326 4.320 0.000 0.000 0.203 163 K C 2.058 178.441 176.600 -0.363 0.000 1.052 163 K CA 1.229 57.418 56.287 -0.165 0.000 0.948 163 K CB -0.248 32.190 32.500 -0.103 0.000 0.728 163 K HN 0.464 nan 8.250 nan 0.000 0.448 164 A N 0.326 123.014 122.820 -0.221 0.000 2.235 164 A HA -0.063 4.257 4.320 0.000 0.000 0.208 164 A C -0.407 177.107 177.584 -0.118 0.000 1.172 164 A CA 0.541 52.463 52.037 -0.191 0.000 0.786 164 A CB -0.637 18.308 19.000 -0.091 0.000 0.804 164 A HN 0.554 nan 8.150 nan 0.000 0.479 165 H N -2.417 116.646 119.070 -0.012 0.000 2.880 165 H HA -0.125 4.431 4.556 0.000 0.000 0.304 165 H C 0.068 175.387 175.328 -0.015 0.000 1.259 165 H CA 0.067 56.111 56.048 -0.008 0.000 1.153 165 H CB -2.073 27.690 29.762 0.001 0.000 1.395 165 H HN 0.385 nan 8.280 nan 0.000 0.420 166 V N 0.778 120.732 119.914 0.067 0.000 2.740 166 V HA -0.064 4.056 4.120 0.000 0.000 0.303 166 V C 0.953 177.063 176.094 0.026 0.000 1.054 166 V CA 0.961 63.275 62.300 0.023 0.000 1.106 166 V CB 1.014 32.824 31.823 -0.022 0.000 0.957 166 V HN 0.436 nan 8.190 nan 0.000 0.486 167 D N 4.579 124.990 120.400 0.018 0.000 2.213 167 D HA 0.218 4.858 4.640 0.000 0.000 0.205 167 D C 0.288 176.593 176.300 0.009 0.000 0.961 167 D CA 1.215 55.224 54.000 0.015 0.000 0.853 167 D CB 0.356 41.164 40.800 0.014 0.000 0.967 167 D HN 0.526 nan 8.370 nan 0.000 0.496 168 I N -0.421 120.150 120.570 0.002 0.000 2.908 168 I HA 0.324 4.494 4.170 0.000 0.000 0.300 168 I C -2.135 173.976 176.117 -0.011 0.000 1.385 168 I CA -1.120 60.180 61.300 -0.000 0.000 1.004 168 I CB 2.014 40.019 38.000 0.008 0.000 1.309 168 I HN -0.238 nan 8.210 nan 0.000 0.449 169 L N 6.912 128.126 121.223 -0.015 0.000 2.346 169 L HA 0.699 5.039 4.340 0.000 0.000 0.274 169 L C -1.389 175.477 176.870 -0.008 0.000 1.007 169 L CA -0.499 54.327 54.840 -0.023 0.000 0.818 169 L CB 1.978 44.009 42.059 -0.046 0.000 1.284 169 L HN 0.347 nan 8.230 nan 0.000 0.424 170 V N 5.931 125.843 119.914 -0.004 0.000 2.334 170 V HA 0.362 4.482 4.120 0.000 0.000 0.281 170 V C -0.079 176.019 176.094 0.006 0.000 1.016 170 V CA -0.618 61.686 62.300 0.007 0.000 0.832 170 V CB 1.369 33.202 31.823 0.016 0.000 0.999 170 V HN 0.465 nan 8.190 nan 0.000 0.439 171 I N 3.671 124.246 120.570 0.008 0.000 2.329 171 I HA 0.182 4.352 4.170 0.000 0.000 0.295 171 I C 0.310 176.436 176.117 0.016 0.000 1.109 171 I CA 0.103 61.409 61.300 0.010 0.000 1.297 171 I CB 0.222 38.228 38.000 0.010 0.000 1.433 171 I HN 0.564 nan 8.210 nan 0.000 0.509 172 D N 4.824 125.236 120.400 0.020 0.000 2.393 172 D HA 0.252 4.893 4.640 0.000 0.000 0.232 172 D C -0.155 176.163 176.300 0.030 0.000 1.192 172 D CA 0.411 54.427 54.000 0.027 0.000 0.882 172 D CB 0.675 41.493 40.800 0.031 0.000 1.038 172 D HN 0.472 nan 8.370 nan 0.000 0.499 173 S N 1.812 117.532 115.700 0.034 0.000 2.549 173 S HA 0.637 5.107 4.470 0.000 0.000 0.280 173 S C 0.692 175.328 174.600 0.059 0.000 1.109 173 S CA -0.342 57.884 58.200 0.044 0.000 0.905 173 S CB 1.581 64.804 63.200 0.039 0.000 1.081 173 S HN 0.294 nan 8.310 nan 0.000 0.477 174 A N 2.024 124.888 122.820 0.073 0.000 2.067 174 A HA 0.153 4.473 4.320 0.000 0.000 0.217 174 A C 0.715 178.389 177.584 0.150 0.000 1.156 174 A CA 1.163 53.250 52.037 0.082 0.000 0.683 174 A CB -0.446 18.590 19.000 0.060 0.000 0.808 174 A HN 0.888 nan 8.150 nan 0.000 0.455 175 H N -1.390 117.695 119.070 0.026 0.000 2.761 175 H HA 0.468 5.024 4.556 0.000 0.000 0.263 175 H C 1.120 176.480 175.328 0.053 0.000 1.292 175 H CA -0.569 55.501 56.048 0.038 0.000 1.540 175 H CB 0.199 29.978 29.762 0.029 0.000 1.569 175 H HN 0.038 nan 8.280 nan 0.000 0.510 176 G N 0.962 109.742 108.800 -0.032 0.000 2.448 176 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 176 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 176 G C 0.743 175.564 174.900 -0.131 0.000 1.127 176 G CA 0.161 45.221 45.100 -0.068 0.000 0.766 176 G HN 0.699 nan 8.290 nan 0.000 0.552 177 H N 0.783 119.581 119.070 -0.453 0.000 2.966 177 H HA 0.377 4.933 4.556 0.000 0.000 0.217 177 H C -0.210 174.829 175.328 -0.482 0.000 1.906 177 H CA -0.317 55.487 56.048 -0.406 0.000 1.351 177 H CB -0.359 29.232 29.762 -0.285 0.000 1.722 177 H HN 0.329 nan 8.280 nan 0.000 0.562 178 S N 0.262 115.834 115.700 -0.214 0.000 2.569 178 S HA 0.081 4.551 4.470 0.000 0.000 0.280 178 S C 1.354 175.917 174.600 -0.060 0.000 1.111 178 S CA -0.317 57.791 58.200 -0.153 0.000 0.887 178 S CB 1.706 64.850 63.200 -0.093 0.000 1.095 178 S HN 0.420 nan 8.310 nan 0.000 0.476 179 T N 0.337 114.863 114.554 -0.046 0.000 2.803 179 T HA -0.145 4.205 4.350 0.000 0.000 0.269 179 T C 1.575 176.271 174.700 -0.007 0.000 1.052 179 T CA 1.004 63.092 62.100 -0.020 0.000 1.136 179 T CB -0.498 68.360 68.868 -0.017 0.000 0.864 179 T HN 0.667 nan 8.240 nan 0.000 0.467 180 R N 0.234 120.731 120.500 -0.005 0.000 2.075 180 R HA 0.126 4.466 4.340 0.000 0.000 0.232 180 R C 2.349 178.652 176.300 0.005 0.000 1.126 180 R CA 1.237 57.339 56.100 0.004 0.000 0.963 180 R CB -0.533 29.773 30.300 0.009 0.000 0.858 180 R HN 0.318 nan 8.270 nan 0.000 0.435 181 I N 0.878 121.447 120.570 -0.001 0.000 2.315 181 I HA -0.199 3.971 4.170 0.000 0.000 0.248 181 I C 2.147 178.268 176.117 0.006 0.000 1.117 181 I CA 1.190 62.491 61.300 0.002 0.000 1.404 181 I CB -0.145 37.849 38.000 -0.009 0.000 1.071 181 I HN 0.114 nan 8.210 nan 0.000 0.419 182 I N -0.000 120.574 120.570 0.007 0.000 2.226 182 I HA -0.265 3.905 4.170 0.000 0.000 0.245 182 I C 2.310 178.436 176.117 0.014 0.000 1.100 182 I CA 1.184 62.492 61.300 0.014 0.000 1.374 182 I CB -0.390 37.622 38.000 0.020 0.000 1.057 182 I HN 0.230 nan 8.210 nan 0.000 0.413 183 E N 0.530 120.737 120.200 0.012 0.000 2.150 183 E HA -0.156 4.194 4.350 0.000 0.000 0.193 183 E C 2.251 178.863 176.600 0.019 0.000 0.985 183 E CA 0.794 57.203 56.400 0.014 0.000 0.814 183 E CB -0.226 29.481 29.700 0.011 0.000 0.752 183 E HN 0.482 nan 8.360 nan 0.000 0.466 184 L N 0.620 121.855 121.223 0.019 0.000 2.093 184 L HA -0.134 4.206 4.340 0.000 0.000 0.208 184 L C 2.252 179.142 176.870 0.032 0.000 1.085 184 L CA 0.942 55.797 54.840 0.026 0.000 0.755 184 L CB -0.172 41.900 42.059 0.022 0.000 0.904 184 L HN 0.114 nan 8.230 nan 0.000 0.435 185 I N -0.315 120.271 120.570 0.026 0.000 2.252 185 I HA -0.322 3.848 4.170 0.000 0.000 0.245 185 I C 2.506 178.644 176.117 0.035 0.000 1.102 185 I CA 1.136 62.454 61.300 0.029 0.000 1.385 185 I CB -0.276 37.737 38.000 0.020 0.000 1.064 185 I HN 0.202 nan 8.210 nan 0.000 0.414 186 K N 1.166 121.582 120.400 0.027 0.000 2.020 186 K HA -0.217 4.103 4.320 0.000 0.000 0.212 186 K C 2.139 178.758 176.600 0.031 0.000 1.050 186 K CA 1.635 57.937 56.287 0.025 0.000 0.929 186 K CB -0.158 32.353 32.500 0.018 0.000 0.714 186 K HN 0.295 nan 8.250 nan 0.000 0.443 187 K N 0.672 121.093 120.400 0.035 0.000 2.009 187 K HA -0.124 4.196 4.320 0.000 0.000 0.210 187 K C 2.179 178.822 176.600 0.072 0.000 1.049 187 K CA 1.468 57.780 56.287 0.041 0.000 0.929 187 K CB -0.254 32.271 32.500 0.042 0.000 0.714 187 K HN 0.128 nan 8.250 nan 0.000 0.440 188 I N 1.223 121.854 120.570 0.101 0.000 2.286 188 I HA -0.245 3.925 4.170 0.000 0.000 0.248 188 I C 2.101 178.330 176.117 0.186 0.000 1.115 188 I CA 1.043 62.453 61.300 0.183 0.000 1.392 188 I CB -0.144 37.931 38.000 0.125 0.000 1.065 188 I HN 0.059 nan 8.210 nan 0.000 0.418 189 K N 0.216 120.677 120.400 0.102 0.000 2.365 189 K HA -0.012 4.308 4.320 0.000 0.000 0.199 189 K C 1.933 178.563 176.600 0.049 0.000 1.045 189 K CA 0.944 57.279 56.287 0.079 0.000 0.962 189 K CB -0.402 32.129 32.500 0.050 0.000 0.759 189 K HN 0.275 nan 8.250 nan 0.000 0.469 190 T N 0.364 114.935 114.554 0.028 0.000 2.976 190 T HA 0.052 4.402 4.350 0.000 0.000 0.257 190 T C 1.618 176.278 174.700 -0.067 0.000 1.051 190 T CA 0.758 62.851 62.100 -0.012 0.000 1.141 190 T CB 0.243 69.103 68.868 -0.013 0.000 0.881 190 T HN 0.182 nan 8.240 nan 0.000 0.461 191 K N 0.061 120.397 120.400 -0.106 0.000 2.305 191 K HA 0.080 4.400 4.320 0.000 0.000 0.199 191 K C -0.431 175.756 176.600 -0.689 0.000 1.047 191 K CA 0.746 56.806 56.287 -0.379 0.000 0.976 191 K CB 0.301 32.550 32.500 -0.418 0.000 0.765 191 K HN 0.379 nan 8.250 nan 0.000 0.474 192 Y N 0.187 120.493 120.300 0.010 0.000 2.544 192 Y HA 0.161 4.711 4.550 0.000 0.000 0.347 192 Y C -2.017 173.890 175.900 0.012 0.000 1.089 192 Y CA -2.014 56.093 58.100 0.013 0.000 1.230 192 Y CB 1.095 39.563 38.460 0.015 0.000 1.101 192 Y HN -0.050 nan 8.280 nan 0.000 0.641 193 P HA -0.159 nan 4.420 nan 0.000 0.218 193 P C 0.077 177.417 177.300 0.066 0.000 1.148 193 P CA 1.568 64.705 63.100 0.062 0.000 0.822 193 P CB 0.462 32.178 31.700 0.027 0.000 0.784 194 N N -0.916 117.831 118.700 0.079 0.000 2.270 194 N HA 0.141 4.881 4.740 0.000 0.000 0.198 194 N C 0.347 175.895 175.510 0.064 0.000 1.117 194 N CA -0.326 52.760 53.050 0.061 0.000 0.845 194 N CB 0.131 38.649 38.487 0.051 0.000 0.980 194 N HN 0.119 nan 8.380 nan 0.000 0.486 195 L N 1.717 122.991 121.223 0.084 0.000 2.315 195 L HA 0.145 4.485 4.340 0.000 0.000 0.283 195 L C -0.356 176.536 176.870 0.037 0.000 1.089 195 L CA -0.173 54.700 54.840 0.055 0.000 0.833 195 L CB 0.390 42.477 42.059 0.047 0.000 1.170 195 L HN 0.095 nan 8.230 nan 0.000 0.442 196 D N 5.668 126.082 120.400 0.024 0.000 2.424 196 D HA 0.199 4.839 4.640 0.000 0.000 0.244 196 D C -0.236 176.072 176.300 0.014 0.000 1.134 196 D CA 0.379 54.391 54.000 0.019 0.000 0.881 196 D CB 1.472 42.281 40.800 0.016 0.000 1.191 196 D HN 0.387 nan 8.370 nan 0.000 0.445 197 L N 3.654 124.887 121.223 0.016 0.000 2.356 197 L HA 0.445 4.785 4.340 0.000 0.000 0.277 197 L C 0.045 176.922 176.870 0.012 0.000 0.996 197 L CA -0.784 54.063 54.840 0.012 0.000 0.822 197 L CB 1.782 43.851 42.059 0.016 0.000 1.256 197 L HN 0.173 nan 8.230 nan 0.000 0.413 198 I N 2.925 123.501 120.570 0.010 0.000 2.315 198 I HA 0.381 4.551 4.170 0.000 0.000 0.291 198 I C 0.450 176.573 176.117 0.010 0.000 1.006 198 I CA -0.164 61.143 61.300 0.012 0.000 1.265 198 I CB 1.764 39.773 38.000 0.015 0.000 1.387 198 I HN 0.625 nan 8.210 nan 0.000 0.475 199 A N 5.310 128.134 122.820 0.007 0.000 2.301 199 A HA 0.687 5.007 4.320 0.000 0.000 0.312 199 A C 0.728 178.314 177.584 0.004 0.000 1.182 199 A CA -0.204 51.836 52.037 0.004 0.000 0.826 199 A CB 0.495 19.494 19.000 -0.001 0.000 1.134 199 A HN 0.874 nan 8.150 nan 0.000 0.501 200 G N 1.843 110.647 108.800 0.007 0.000 4.313 200 G HA2 -0.144 3.816 3.960 0.000 0.000 0.401 200 G HA3 -0.144 3.816 3.960 0.000 0.000 0.401 200 G C -0.029 174.880 174.900 0.014 0.000 1.297 200 G CA 0.135 45.242 45.100 0.012 0.000 0.884 200 G HN 0.892 nan 8.290 nan 0.000 0.599 201 N N -0.400 118.317 118.700 0.029 0.000 2.497 201 N HA 0.501 5.241 4.740 0.000 0.000 0.271 201 N C 0.457 175.994 175.510 0.046 0.000 1.142 201 N CA 0.077 53.148 53.050 0.035 0.000 0.965 201 N CB 0.876 39.389 38.487 0.042 0.000 1.077 201 N HN 0.676 nan 8.380 nan 0.000 0.462 202 I N -1.953 118.634 120.570 0.028 0.000 3.074 202 I HA 0.616 4.786 4.170 0.000 0.000 0.310 202 I C 0.226 176.356 176.117 0.021 0.000 1.153 202 I CA -1.075 60.241 61.300 0.026 0.000 0.993 202 I CB 2.131 40.111 38.000 -0.033 0.000 1.237 202 I HN 0.224 nan 8.210 nan 0.000 0.443 203 V N -1.218 118.711 119.914 0.025 0.000 3.372 203 V HA 0.326 4.446 4.120 0.000 0.000 0.304 203 V C 0.233 176.331 176.094 0.006 0.000 1.530 203 V CA 0.655 62.962 62.300 0.012 0.000 1.080 203 V CB -0.512 31.318 31.823 0.012 0.000 0.929 203 V HN 1.000 nan 8.190 nan 0.000 0.455 204 T N -3.160 111.391 114.554 -0.005 0.000 2.916 204 T HA 0.439 4.789 4.350 0.000 0.000 0.292 204 T C 0.608 175.276 174.700 -0.055 0.000 1.055 204 T CA 0.032 62.123 62.100 -0.014 0.000 1.009 204 T CB 2.664 71.544 68.868 0.020 0.000 1.118 204 T HN 0.145 nan 8.240 nan 0.000 0.497 205 K N 0.318 120.696 120.400 -0.036 0.000 2.097 205 K HA -0.143 4.177 4.320 0.000 0.000 0.205 205 K C 1.510 178.064 176.600 -0.076 0.000 1.050 205 K CA 1.725 57.985 56.287 -0.045 0.000 0.938 205 K CB -0.144 32.342 32.500 -0.023 0.000 0.718 205 K HN 0.685 nan 8.250 nan 0.000 0.442 206 E N 0.618 120.777 120.200 -0.069 0.000 2.106 206 E HA -0.115 4.235 4.350 0.000 0.000 0.192 206 E C 1.842 178.257 176.600 -0.309 0.000 0.984 206 E CA 1.271 57.628 56.400 -0.072 0.000 0.806 206 E CB -0.278 29.466 29.700 0.073 0.000 0.750 206 E HN 0.427 nan 8.360 nan 0.000 0.458 207 A N 1.186 123.646 122.820 -0.600 0.000 1.898 207 A HA -0.036 4.284 4.320 0.000 0.000 0.216 207 A C 2.384 179.723 177.584 -0.410 0.000 1.181 207 A CA 1.725 53.140 52.037 -1.036 0.000 0.620 207 A CB -0.849 17.728 19.000 -0.706 0.000 0.819 207 A HN 0.285 nan 8.150 nan 0.000 0.442 208 A N -0.407 122.276 122.820 -0.228 0.000 1.902 208 A HA 0.137 4.457 4.320 0.000 0.000 0.217 208 A C 2.449 179.975 177.584 -0.097 0.000 1.181 208 A CA 2.459 54.422 52.037 -0.122 0.000 0.623 208 A CB -1.198 17.757 19.000 -0.075 0.000 0.818 208 A HN 1.243 nan 8.150 nan 0.000 0.443 209 L N -0.870 120.294 121.223 -0.097 0.000 2.056 209 L HA -0.138 4.202 4.340 0.000 0.000 0.207 209 L C 2.191 179.034 176.870 -0.044 0.000 1.078 209 L CA 3.039 57.844 54.840 -0.057 0.000 0.749 209 L CB -1.743 40.292 42.059 -0.041 0.000 0.901 209 L HN 0.456 nan 8.230 nan 0.000 0.433 210 D N -0.354 120.011 120.400 -0.058 0.000 2.097 210 D HA -0.092 4.548 4.640 0.000 0.000 0.197 210 D C 2.191 178.483 176.300 -0.013 0.000 0.984 210 D CA 1.105 55.100 54.000 -0.009 0.000 0.826 210 D CB -0.108 40.725 40.800 0.056 0.000 0.973 210 D HN 0.553 nan 8.370 nan 0.000 0.460 211 L N 0.220 121.417 121.223 -0.044 0.000 2.093 211 L HA -0.068 4.272 4.340 0.000 0.000 0.208 211 L C 2.379 179.238 176.870 -0.018 0.000 1.085 211 L CA 0.620 55.444 54.840 -0.027 0.000 0.755 211 L CB -0.256 41.778 42.059 -0.042 0.000 0.904 211 L HN 0.081 nan 8.230 nan 0.000 0.435 212 I N -0.574 119.981 120.570 -0.025 0.000 2.226 212 I HA -0.274 3.896 4.170 0.000 0.000 0.245 212 I C 2.508 178.620 176.117 -0.008 0.000 1.100 212 I CA 1.103 62.394 61.300 -0.015 0.000 1.374 212 I CB -0.130 37.857 38.000 -0.021 0.000 1.057 212 I HN 0.173 nan 8.210 nan 0.000 0.413 213 S N 0.280 115.975 115.700 -0.008 0.000 2.465 213 S HA -0.103 4.367 4.470 0.000 0.000 0.241 213 S C 1.464 176.066 174.600 0.003 0.000 1.000 213 S CA 1.341 59.541 58.200 -0.001 0.000 0.964 213 S CB -0.192 63.009 63.200 0.001 0.000 0.763 213 S HN 0.475 nan 8.310 nan 0.000 0.512 214 V N -2.475 117.442 119.914 0.005 0.000 3.121 214 V HA 0.718 4.838 4.120 0.000 0.000 0.344 214 V C 0.984 177.084 176.094 0.012 0.000 1.390 214 V CA 0.027 62.333 62.300 0.009 0.000 1.177 214 V CB -0.507 31.324 31.823 0.012 0.000 1.163 214 V HN 0.370 nan 8.190 nan 0.000 0.484 215 G N -0.045 108.761 108.800 0.009 0.000 2.131 215 G HA2 -0.017 3.943 3.960 0.000 0.000 0.223 215 G HA3 -0.017 3.943 3.960 0.000 0.000 0.223 215 G C 0.349 175.257 174.900 0.012 0.000 0.990 215 G CA 0.044 45.151 45.100 0.012 0.000 0.671 215 G HN 1.650 nan 8.290 nan 0.000 0.521 216 A N 0.191 123.016 122.820 0.007 0.000 2.488 216 A HA 0.538 4.858 4.320 0.000 0.000 0.249 216 A C 1.121 178.710 177.584 0.008 0.000 1.083 216 A CA 0.755 52.796 52.037 0.007 0.000 0.768 216 A CB 0.297 19.297 19.000 -0.000 0.000 1.017 216 A HN 0.253 nan 8.150 nan 0.000 0.496 217 D N 0.375 120.781 120.400 0.011 0.000 2.346 217 D HA 0.094 4.734 4.640 0.000 0.000 0.206 217 D C 0.110 176.418 176.300 0.013 0.000 1.001 217 D CA 0.817 54.824 54.000 0.012 0.000 0.871 217 D CB 0.407 41.216 40.800 0.015 0.000 0.943 217 D HN 0.479 nan 8.370 nan 0.000 0.518 218 C N 0.752 120.059 119.300 0.012 0.000 3.082 218 C HA 0.532 4.993 4.460 0.000 0.000 0.324 218 C C -1.660 173.337 174.990 0.012 0.000 1.210 218 C CA -0.797 58.230 59.018 0.015 0.000 1.366 218 C CB 0.560 28.310 27.740 0.017 0.000 1.756 218 C HN 0.053 nan 8.230 nan 0.000 0.485 219 L N 4.169 125.401 121.223 0.014 0.000 2.313 219 L HA 0.538 4.878 4.340 0.000 0.000 0.283 219 L C -0.225 176.654 176.870 0.015 0.000 1.013 219 L CA -0.351 54.494 54.840 0.009 0.000 0.816 219 L CB 1.452 43.514 42.059 0.004 0.000 1.236 219 L HN 0.604 nan 8.230 nan 0.000 0.419 220 K N 2.623 123.031 120.400 0.013 0.000 2.253 220 K HA 0.478 4.798 4.320 0.000 0.000 0.277 220 K C -0.991 175.620 176.600 0.018 0.000 1.053 220 K CA -0.465 55.834 56.287 0.019 0.000 0.892 220 K CB 1.222 33.735 32.500 0.021 0.000 1.102 220 K HN 0.326 nan 8.250 nan 0.000 0.469 221 V N 3.109 123.035 119.914 0.021 0.000 2.439 221 V HA 0.719 4.839 4.120 0.000 0.000 0.282 221 V C 0.308 176.411 176.094 0.015 0.000 1.039 221 V CA -0.203 62.107 62.300 0.017 0.000 0.913 221 V CB 1.288 33.122 31.823 0.019 0.000 0.983 221 V HN 0.965 nan 8.190 nan 0.000 0.460 222 G N 5.407 114.213 108.800 0.010 0.000 1.968 222 G HA2 0.256 4.216 3.960 0.000 0.000 0.183 222 G HA3 0.256 4.216 3.960 0.000 0.000 0.183 222 G C -1.344 173.560 174.900 0.008 0.000 1.665 222 G CA -0.725 44.376 45.100 0.002 0.000 1.015 222 G HN 0.572 nan 8.290 nan 0.000 0.624 223 I N 1.625 122.194 120.570 -0.003 0.000 2.563 223 I HA 0.464 4.634 4.170 0.000 0.000 0.285 223 I C 0.965 177.071 176.117 -0.018 0.000 1.123 223 I CA -0.042 61.260 61.300 0.004 0.000 1.059 223 I CB 2.034 40.051 38.000 0.029 0.000 1.229 223 I HN 1.328 nan 8.210 nan 0.000 0.442 224 G N 7.076 115.864 108.800 -0.021 0.000 2.366 224 G HA2 -0.187 3.773 3.960 0.000 0.000 0.299 224 G HA3 -0.187 3.773 3.960 0.000 0.000 0.299 224 G C -1.828 173.043 174.900 -0.048 0.000 1.020 224 G CA -0.219 44.863 45.100 -0.031 0.000 1.026 224 G HN 0.513 nan 8.290 nan 0.000 0.512 225 P HA 0.057 nan 4.420 nan 0.000 0.218 225 P C 1.354 178.598 177.300 -0.092 0.000 1.149 225 P CA 2.066 65.105 63.100 -0.102 0.000 0.817 225 P CB 0.236 31.865 31.700 -0.120 0.000 0.785 226 G N -1.449 107.318 108.800 -0.055 0.000 2.481 226 G HA2 0.338 4.298 3.960 0.000 0.000 0.315 226 G HA3 0.338 4.298 3.960 0.000 0.000 0.315 226 G C 0.686 175.569 174.900 -0.028 0.000 1.231 226 G CA -0.228 44.849 45.100 -0.038 0.000 0.968 226 G HN -0.184 nan 8.290 nan 0.000 0.482 227 S N 0.558 116.245 115.700 -0.022 0.000 2.419 227 S HA -0.163 4.307 4.470 0.000 0.000 0.233 227 S C 2.247 176.839 174.600 -0.014 0.000 1.016 227 S CA 1.400 59.589 58.200 -0.018 0.000 0.974 227 S CB -0.354 62.837 63.200 -0.014 0.000 0.786 227 S HN 0.677 nan 8.310 nan 0.000 0.492 228 I N -0.682 119.882 120.570 -0.010 0.000 3.251 228 I HA 0.128 4.298 4.170 0.000 0.000 0.277 228 I C 0.218 176.329 176.117 -0.010 0.000 1.268 228 I CA -0.335 60.960 61.300 -0.008 0.000 1.449 228 I CB -0.810 37.187 38.000 -0.004 0.000 1.083 228 I HN 0.096 nan 8.210 nan 0.000 0.464 229 C N 2.213 121.505 119.300 -0.014 0.000 2.662 229 C HA 0.119 4.579 4.460 0.000 0.000 0.420 229 C C 2.236 177.217 174.990 -0.014 0.000 1.314 229 C CA -0.159 58.850 59.018 -0.014 0.000 1.963 229 C CB 0.593 28.322 27.740 -0.018 0.000 2.686 229 C HN 0.459 nan 8.230 nan 0.000 0.609 230 T N 1.821 116.367 114.554 -0.012 0.000 2.788 230 T HA -0.144 4.206 4.350 0.000 0.000 0.268 230 T C 1.851 176.542 174.700 -0.014 0.000 1.044 230 T CA 2.167 64.260 62.100 -0.012 0.000 1.139 230 T CB -0.203 68.660 68.868 -0.009 0.000 0.867 230 T HN 0.867 nan 8.240 nan 0.000 0.454 231 T N 1.796 116.341 114.554 -0.016 0.000 2.821 231 T HA -0.018 4.332 4.350 0.000 0.000 0.267 231 T C 2.209 176.893 174.700 -0.026 0.000 1.046 231 T CA 0.664 62.751 62.100 -0.021 0.000 1.139 231 T CB -0.038 68.818 68.868 -0.021 0.000 0.871 231 T HN 0.190 nan 8.240 nan 0.000 0.454 232 R N 0.704 121.190 120.500 -0.024 0.000 2.075 232 R HA 0.060 4.400 4.340 0.000 0.000 0.232 232 R C 2.322 178.609 176.300 -0.022 0.000 1.126 232 R CA 0.900 56.985 56.100 -0.025 0.000 0.963 232 R CB -0.651 29.634 30.300 -0.025 0.000 0.858 232 R HN 0.362 nan 8.270 nan 0.000 0.435 233 I N 0.288 120.847 120.570 -0.018 0.000 2.193 233 I HA -0.162 4.008 4.170 0.000 0.000 0.240 233 I C 2.465 178.572 176.117 -0.016 0.000 1.084 233 I CA 1.042 62.332 61.300 -0.015 0.000 1.365 233 I CB -1.059 36.934 38.000 -0.013 0.000 1.064 233 I HN -0.135 nan 8.210 nan 0.000 0.410 234 V N 0.906 120.810 119.914 -0.017 0.000 2.346 234 V HA -0.050 4.070 4.120 0.000 0.000 0.244 234 V C 2.331 178.412 176.094 -0.021 0.000 1.037 234 V CA 1.684 63.974 62.300 -0.017 0.000 1.029 234 V CB -0.801 31.013 31.823 -0.015 0.000 0.663 234 V HN 0.456 nan 8.190 nan 0.000 0.454 235 A N -1.009 121.795 122.820 -0.027 0.000 2.343 235 A HA 0.480 4.800 4.320 0.000 0.000 0.223 235 A C 1.839 179.402 177.584 -0.035 0.000 1.214 235 A CA 0.789 52.805 52.037 -0.034 0.000 0.900 235 A CB 0.006 18.979 19.000 -0.046 0.000 0.942 235 A HN 1.148 nan 8.150 nan 0.000 0.507 236 G N -0.610 108.172 108.800 -0.030 0.000 2.225 236 G HA2 -0.185 3.775 3.960 0.000 0.000 0.267 236 G HA3 -0.185 3.775 3.960 0.000 0.000 0.267 236 G C 0.108 174.987 174.900 -0.034 0.000 1.024 236 G CA 0.562 45.645 45.100 -0.028 0.000 0.784 236 G HN 0.847 nan 8.290 nan 0.000 0.507 237 V N -0.498 119.393 119.914 -0.039 0.000 2.667 237 V HA 0.993 5.113 4.120 0.000 0.000 0.308 237 V C 0.723 176.794 176.094 -0.038 0.000 1.048 237 V CA 0.397 62.669 62.300 -0.045 0.000 0.928 237 V CB 1.737 33.519 31.823 -0.069 0.000 1.004 237 V HN 1.806 nan 8.190 nan 0.000 0.444 238 G N 2.139 110.918 108.800 -0.034 0.000 2.321 238 G HA2 0.357 4.317 3.960 0.000 0.000 0.339 238 G HA3 0.357 4.317 3.960 0.000 0.000 0.339 238 G C -1.954 172.926 174.900 -0.034 0.000 1.518 238 G CA -0.505 44.576 45.100 -0.031 0.000 0.994 238 G HN 0.740 nan 8.290 nan 0.000 0.668 239 V N 1.796 121.686 119.914 -0.040 0.000 2.623 239 V HA 0.548 4.668 4.120 0.000 0.000 0.304 239 V C -2.150 173.893 176.094 -0.086 0.000 1.054 239 V CA -1.485 60.783 62.300 -0.052 0.000 0.882 239 V CB 2.435 34.236 31.823 -0.037 0.000 1.002 239 V HN 0.671 nan 8.190 nan 0.000 0.424 240 P HA -0.036 nan 4.420 nan 0.000 0.263 240 P C 0.562 177.732 177.300 -0.217 0.000 1.168 240 P CA 0.469 63.469 63.100 -0.168 0.000 0.759 240 P CB 0.595 32.204 31.700 -0.153 0.000 0.782 241 Q N 3.766 123.363 119.800 -0.339 0.000 2.112 241 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 241 Q C 1.631 177.446 176.000 -0.309 0.000 0.987 241 Q CA 1.987 57.564 55.803 -0.377 0.000 0.858 241 Q CB -0.560 27.779 28.738 -0.666 0.000 0.905 241 Q HN 0.403 nan 8.270 nan 0.000 0.420 242 I N -0.277 120.071 120.570 -0.371 0.000 2.226 242 I HA -0.242 3.928 4.170 0.000 0.000 0.245 242 I C 1.984 178.011 176.117 -0.151 0.000 1.100 242 I CA 1.691 62.850 61.300 -0.233 0.000 1.374 242 I CB -1.490 36.325 38.000 -0.307 0.000 1.057 242 I HN 0.252 nan 8.210 nan 0.000 0.413 243 T N 1.290 115.756 114.554 -0.148 0.000 2.777 243 T HA -0.073 4.277 4.350 0.000 0.000 0.266 243 T C 2.074 176.743 174.700 -0.052 0.000 1.040 243 T CA 1.398 63.446 62.100 -0.087 0.000 1.141 243 T CB -0.243 68.576 68.868 -0.082 0.000 0.868 243 T HN 0.440 nan 8.240 nan 0.000 0.444 244 A N 1.399 124.177 122.820 -0.069 0.000 1.865 244 A HA -0.074 4.246 4.320 0.000 0.000 0.217 244 A C 2.270 179.850 177.584 -0.007 0.000 1.191 244 A CA 1.449 53.463 52.037 -0.039 0.000 0.623 244 A CB -0.862 18.105 19.000 -0.055 0.000 0.826 244 A HN 0.516 nan 8.150 nan 0.000 0.444 245 I N -0.729 119.835 120.570 -0.009 0.000 2.142 245 I HA -0.337 3.833 4.170 0.000 0.000 0.240 245 I C 2.612 178.782 176.117 0.088 0.000 1.078 245 I CA 1.323 62.644 61.300 0.035 0.000 1.343 245 I CB -0.630 37.387 38.000 0.028 0.000 1.046 245 I HN 0.390 nan 8.210 nan 0.000 0.405 246 C N 0.694 120.036 119.300 0.071 0.000 2.413 246 C HA -0.201 4.259 4.460 0.000 0.000 0.276 246 C C 2.484 177.556 174.990 0.137 0.000 1.248 246 C CA 1.095 60.194 59.018 0.134 0.000 1.742 246 C CB -1.093 26.694 27.740 0.078 0.000 2.017 246 C HN 0.529 nan 8.230 nan 0.000 0.481 247 D N 0.346 120.787 120.400 0.068 0.000 2.084 247 D HA -0.128 4.512 4.640 0.000 0.000 0.194 247 D C 2.274 178.599 176.300 0.042 0.000 0.990 247 D CA 1.937 55.963 54.000 0.043 0.000 0.826 247 D CB -0.670 40.139 40.800 0.015 0.000 0.971 247 D HN 0.448 nan 8.370 nan 0.000 0.453 248 V N -0.593 119.351 119.914 0.050 0.000 2.515 248 V HA -0.204 3.917 4.120 0.000 0.000 0.250 248 V C 2.206 178.339 176.094 0.065 0.000 1.058 248 V CA 1.221 63.542 62.300 0.035 0.000 1.064 248 V CB -1.000 30.839 31.823 0.027 0.000 0.675 248 V HN 0.164 nan 8.190 nan 0.000 0.461 249 Y N 2.872 123.172 120.300 -0.000 0.000 2.181 249 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 249 Y C 2.551 178.456 175.900 0.007 0.000 1.146 249 Y CA 2.601 60.705 58.100 0.008 0.000 1.164 249 Y CB -0.862 37.611 38.460 0.022 0.000 0.982 249 Y HN 0.443 nan 8.280 nan 0.000 0.515 250 E N 0.145 120.312 120.200 -0.055 0.000 2.520 250 E HA 0.287 4.637 4.350 0.000 0.000 0.201 250 E C 1.502 178.021 176.600 -0.135 0.000 1.122 250 E CA 0.888 57.207 56.400 -0.135 0.000 0.896 250 E CB -1.004 28.697 29.700 0.002 0.000 0.891 250 E HN 0.690 nan 8.360 nan 0.000 0.533 251 A N -1.304 121.436 122.820 -0.132 0.000 1.975 251 A HA 0.236 4.556 4.320 0.000 0.000 0.197 251 A C 1.895 179.410 177.584 -0.115 0.000 1.537 251 A CA 0.803 52.782 52.037 -0.096 0.000 0.972 251 A CB -0.126 18.839 19.000 -0.057 0.000 1.019 251 A HN 0.541 nan 8.150 nan 0.000 0.488 252 C N 1.621 120.845 119.300 -0.126 0.000 2.578 252 C HA 0.204 4.664 4.460 0.000 0.000 0.285 252 C C 1.031 175.919 174.990 -0.169 0.000 1.297 252 C CA -0.707 58.249 59.018 -0.103 0.000 1.690 252 C CB -2.576 25.142 27.740 -0.037 0.000 1.773 252 C HN 0.593 nan 8.230 nan 0.000 0.594 253 N N 1.255 119.771 118.700 -0.307 0.000 2.518 253 N HA 0.292 5.032 4.740 0.000 0.000 0.266 253 N C 1.010 176.420 175.510 -0.168 0.000 1.196 253 N CA 1.044 53.876 53.050 -0.363 0.000 0.947 253 N CB 0.228 38.420 38.487 -0.491 0.000 1.098 253 N HN 0.536 nan 8.380 nan 0.000 0.450 254 N N -0.573 118.063 118.700 -0.107 0.000 2.965 254 N HA -0.201 4.539 4.740 0.000 0.000 0.232 254 N C 0.148 175.634 175.510 -0.040 0.000 0.913 254 N CA 1.702 54.718 53.050 -0.057 0.000 0.981 254 N CB -2.382 36.070 38.487 -0.058 0.000 1.077 254 N HN 0.847 nan 8.380 nan 0.000 0.589 255 T N -5.769 108.759 114.554 -0.042 0.000 2.938 255 T HA 0.651 5.001 4.350 0.000 0.000 0.285 255 T C 0.754 175.450 174.700 -0.007 0.000 1.028 255 T CA 0.893 62.978 62.100 -0.024 0.000 1.005 255 T CB 1.332 70.183 68.868 -0.029 0.000 1.157 255 T HN 1.447 nan 8.240 nan 0.000 0.550 256 N N 0.536 119.236 118.700 -0.000 0.000 2.295 256 N HA 0.346 5.086 4.740 0.000 0.000 0.221 256 N C 0.128 175.646 175.510 0.013 0.000 1.129 256 N CA -0.369 52.686 53.050 0.009 0.000 0.836 256 N CB -0.319 38.173 38.487 0.008 0.000 1.040 256 N HN 0.632 nan 8.380 nan 0.000 0.494 257 I N 0.932 121.509 120.570 0.012 0.000 2.331 257 I HA 0.355 4.525 4.170 0.000 0.000 0.292 257 I C 0.313 176.449 176.117 0.032 0.000 0.998 257 I CA -1.441 59.868 61.300 0.016 0.000 1.267 257 I CB 0.273 38.277 38.000 0.006 0.000 1.386 257 I HN 0.207 nan 8.210 nan 0.000 0.476 258 C N 6.724 126.044 119.300 0.032 0.000 2.396 258 C HA 0.618 5.078 4.460 0.000 0.000 0.359 258 C C 0.561 175.578 174.990 0.045 0.000 1.307 258 C CA -0.541 58.502 59.018 0.043 0.000 2.392 258 C CB 1.093 28.851 27.740 0.030 0.000 2.245 258 C HN 0.561 nan 8.230 nan 0.000 0.615 259 I N 1.254 121.853 120.570 0.050 0.000 2.533 259 I HA 0.444 4.614 4.170 0.000 0.000 0.290 259 I C -0.755 175.377 176.117 0.024 0.000 1.056 259 I CA -0.171 61.157 61.300 0.046 0.000 1.057 259 I CB 1.191 39.238 38.000 0.078 0.000 1.240 259 I HN 0.447 nan 8.210 nan 0.000 0.423 260 I N 4.991 125.574 120.570 0.022 0.000 2.354 260 I HA 0.482 4.652 4.170 0.000 0.000 0.292 260 I C 0.303 176.433 176.117 0.023 0.000 0.989 260 I CA -0.563 60.746 61.300 0.015 0.000 1.188 260 I CB 1.894 39.905 38.000 0.019 0.000 1.342 260 I HN 0.608 nan 8.210 nan 0.000 0.457 261 A N 4.714 127.548 122.820 0.023 0.000 2.294 261 A HA 0.353 4.673 4.320 0.000 0.000 0.316 261 A C -0.647 176.970 177.584 0.055 0.000 1.359 261 A CA -0.346 51.722 52.037 0.051 0.000 0.956 261 A CB 0.120 19.169 19.000 0.082 0.000 1.155 261 A HN 0.668 nan 8.150 nan 0.000 0.544 262 D N 2.343 122.773 120.400 0.049 0.000 2.349 262 D HA 0.532 5.172 4.640 0.000 0.000 0.232 262 D C 0.364 176.691 176.300 0.045 0.000 1.071 262 D CA 1.199 55.224 54.000 0.042 0.000 0.832 262 D CB 0.930 41.749 40.800 0.031 0.000 1.086 262 D HN 1.267 nan 8.370 nan 0.000 0.504 263 G N 1.881 110.708 108.800 0.045 0.000 2.719 263 G HA2 0.422 4.382 3.960 0.000 0.000 0.686 263 G HA3 0.422 4.382 3.960 0.000 0.000 0.686 263 G C 0.696 175.660 174.900 0.107 0.000 1.201 263 G CA -0.025 45.101 45.100 0.043 0.000 0.768 263 G HN 1.469 nan 8.290 nan 0.000 0.629 264 G N -0.475 108.371 108.800 0.077 0.000 2.176 264 G HA2 -0.103 3.857 3.960 0.000 0.000 0.253 264 G HA3 -0.103 3.857 3.960 0.000 0.000 0.253 264 G C 0.526 175.521 174.900 0.158 0.000 0.979 264 G CA 0.474 45.664 45.100 0.150 0.000 0.641 264 G HN 1.660 nan 8.290 nan 0.000 0.530 265 I N 1.187 121.768 120.570 0.017 0.000 2.421 265 I HA 0.241 4.411 4.170 0.000 0.000 0.291 265 I C 1.540 177.516 176.117 -0.235 0.000 1.089 265 I CA 0.438 61.652 61.300 -0.143 0.000 1.354 265 I CB 0.641 38.554 38.000 -0.145 0.000 1.413 265 I HN 0.245 nan 8.210 nan 0.000 0.513 266 R N 4.407 124.695 120.500 -0.354 0.000 2.167 266 R HA 0.281 4.621 4.340 0.000 0.000 0.201 266 R C -0.318 175.443 176.300 -0.897 0.000 1.024 266 R CA 0.607 56.291 56.100 -0.694 0.000 1.053 266 R CB 0.370 30.067 30.300 -1.005 0.000 0.987 266 R HN 0.353 nan 8.270 nan 0.000 0.493 267 F N -0.944 118.950 119.950 -0.094 0.000 2.620 267 F HA 0.217 4.744 4.527 0.000 0.000 0.320 267 F C 1.453 177.204 175.800 -0.082 0.000 1.069 267 F CA -1.076 56.880 58.000 -0.074 0.000 0.953 267 F CB 1.491 40.455 39.000 -0.060 0.000 1.322 267 F HN -0.180 nan 8.300 nan 0.000 0.479 268 S N -0.097 115.704 115.700 0.168 0.000 2.400 268 S HA -0.117 4.353 4.470 0.000 0.000 0.232 268 S C 1.945 176.587 174.600 0.071 0.000 1.025 268 S CA 1.188 59.454 58.200 0.110 0.000 0.993 268 S CB -1.106 62.157 63.200 0.106 0.000 0.808 268 S HN 0.936 nan 8.310 nan 0.000 0.478 269 G N 1.777 110.621 108.800 0.073 0.000 2.448 269 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 269 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 269 G C 1.097 175.962 174.900 -0.058 0.000 1.127 269 G CA 0.927 46.037 45.100 0.016 0.000 0.766 269 G HN 0.514 nan 8.290 nan 0.000 0.552 270 D N 0.335 120.646 120.400 -0.149 0.000 2.178 270 D HA -0.073 4.567 4.640 0.000 0.000 0.202 270 D C 2.739 178.761 176.300 -0.464 0.000 0.974 270 D CA 0.546 54.201 54.000 -0.576 0.000 0.841 270 D CB -0.235 40.061 40.800 -0.840 0.000 0.953 270 D HN 0.230 nan 8.370 nan 0.000 0.478 271 V N 0.899 120.694 119.914 -0.199 0.000 2.343 271 V HA -0.203 3.917 4.120 0.000 0.000 0.247 271 V C 2.711 178.763 176.094 -0.071 0.000 1.051 271 V CA 0.994 63.232 62.300 -0.104 0.000 1.036 271 V CB -0.509 31.334 31.823 0.034 0.000 0.654 271 V HN 0.049 nan 8.190 nan 0.000 0.451 272 V N -0.016 119.880 119.914 -0.031 0.000 2.287 272 V HA -0.310 3.810 4.120 0.000 0.000 0.248 272 V C 2.434 178.547 176.094 0.031 0.000 1.053 272 V CA 2.231 64.529 62.300 -0.004 0.000 1.027 272 V CB -0.783 31.047 31.823 0.012 0.000 0.646 272 V HN 0.545 nan 8.190 nan 0.000 0.447 273 K N 0.299 120.749 120.400 0.084 0.000 2.057 273 K HA -0.092 4.228 4.320 0.000 0.000 0.207 273 K C 2.333 179.122 176.600 0.313 0.000 1.049 273 K CA 1.404 57.874 56.287 0.305 0.000 0.931 273 K CB -0.455 32.256 32.500 0.352 0.000 0.714 273 K HN 0.470 nan 8.250 nan 0.000 0.440 274 A N 1.539 124.471 122.820 0.187 0.000 1.908 274 A HA -0.160 4.160 4.320 0.000 0.000 0.218 274 A C 2.129 179.765 177.584 0.087 0.000 1.181 274 A CA 1.390 53.554 52.037 0.213 0.000 0.627 274 A CB -0.588 18.500 19.000 0.146 0.000 0.818 274 A HN 0.180 nan 8.150 nan 0.000 0.445 275 I N -0.509 120.070 120.570 0.015 0.000 2.286 275 I HA -0.194 3.976 4.170 0.000 0.000 0.245 275 I C 2.918 178.996 176.117 -0.065 0.000 1.104 275 I CA 0.887 62.156 61.300 -0.052 0.000 1.397 275 I CB -0.358 37.593 38.000 -0.081 0.000 1.072 275 I HN 0.340 nan 8.210 nan 0.000 0.417 276 A N 0.897 123.709 122.820 -0.014 0.000 1.972 276 A HA -0.131 4.189 4.320 0.000 0.000 0.219 276 A C 2.479 180.074 177.584 0.019 0.000 1.169 276 A CA 1.752 53.747 52.037 -0.071 0.000 0.635 276 A CB -0.649 18.223 19.000 -0.214 0.000 0.810 276 A HN 0.434 nan 8.150 nan 0.000 0.446 277 A N -2.130 120.803 122.820 0.189 0.000 2.066 277 A HA 0.361 4.681 4.320 0.000 0.000 0.218 277 A C 1.801 179.284 177.584 -0.168 0.000 1.157 277 A CA 1.767 53.901 52.037 0.161 0.000 0.670 277 A CB -0.498 18.597 19.000 0.159 0.000 0.804 277 A HN 1.687 nan 8.150 nan 0.000 0.453 278 G N -3.076 105.518 108.800 -0.344 0.000 2.613 278 G HA2 0.297 4.257 3.960 0.000 0.000 0.199 278 G HA3 0.297 4.257 3.960 0.000 0.000 0.199 278 G C 0.324 175.014 174.900 -0.350 0.000 0.991 278 G CA 0.047 44.653 45.100 -0.823 0.000 0.756 278 G HN 1.254 nan 8.290 nan 0.000 0.515 279 A N 0.432 123.166 122.820 -0.143 0.000 2.407 279 A HA 0.578 4.898 4.320 0.000 0.000 0.248 279 A C 0.952 178.495 177.584 -0.069 0.000 1.082 279 A CA 0.729 52.732 52.037 -0.056 0.000 0.785 279 A CB 0.389 19.376 19.000 -0.021 0.000 1.020 279 A HN 0.127 nan 8.150 nan 0.000 0.489 280 D N -0.364 120.014 120.400 -0.037 0.000 2.338 280 D HA 0.081 4.721 4.640 0.000 0.000 0.208 280 D C 0.614 176.871 176.300 -0.072 0.000 0.997 280 D CA 1.529 55.506 54.000 -0.039 0.000 0.880 280 D CB 0.319 41.116 40.800 -0.004 0.000 0.980 280 D HN 0.645 nan 8.370 nan 0.000 0.509 281 S N -0.929 114.727 115.700 -0.074 0.000 2.656 281 S HA 0.576 5.046 4.470 0.000 0.000 0.273 281 S C -1.098 173.440 174.600 -0.103 0.000 1.168 281 S CA -0.817 57.312 58.200 -0.119 0.000 0.817 281 S CB 2.811 65.970 63.200 -0.069 0.000 1.146 281 S HN -0.137 nan 8.310 nan 0.000 0.475 282 V N 1.594 121.427 119.914 -0.135 0.000 2.709 282 V HA 0.626 4.746 4.120 0.000 0.000 0.308 282 V C -0.969 175.133 176.094 0.013 0.000 1.062 282 V CA -0.796 61.465 62.300 -0.064 0.000 0.901 282 V CB 1.933 33.689 31.823 -0.112 0.000 1.003 282 V HN 1.022 nan 8.190 nan 0.000 0.425 283 M N 6.995 126.615 119.600 0.032 0.000 2.157 283 M HA 0.619 5.099 4.480 0.000 0.000 0.354 283 M C -1.480 174.824 176.300 0.006 0.000 1.170 283 M CA -0.154 55.177 55.300 0.051 0.000 1.060 283 M CB 0.857 33.483 32.600 0.044 0.000 1.615 283 M HN 0.561 nan 8.290 nan 0.000 0.460 284 I N 4.080 124.631 120.570 -0.031 0.000 2.509 284 I HA 0.469 4.639 4.170 0.000 0.000 0.293 284 I C 0.423 176.389 176.117 -0.253 0.000 1.020 284 I CA -0.458 60.686 61.300 -0.260 0.000 1.088 284 I CB 2.113 39.717 38.000 -0.660 0.000 1.267 284 I HN 0.953 nan 8.210 nan 0.000 0.430 285 G N 3.311 111.979 108.800 -0.220 0.000 2.535 285 G HA2 -0.069 3.891 3.960 0.000 0.000 0.200 285 G HA3 -0.069 3.891 3.960 0.000 0.000 0.200 285 G C 0.989 175.820 174.900 -0.114 0.000 1.388 285 G CA 0.285 45.326 45.100 -0.098 0.000 0.720 285 G HN 0.572 nan 8.290 nan 0.000 0.598 286 N N 0.614 119.244 118.700 -0.116 0.000 2.036 286 N HA -0.137 4.603 4.740 0.000 0.000 0.199 286 N C 2.234 177.682 175.510 -0.104 0.000 1.036 286 N CA 1.703 54.698 53.050 -0.092 0.000 0.870 286 N CB -0.444 37.984 38.487 -0.099 0.000 1.055 286 N HN 0.250 nan 8.380 nan 0.000 0.436 287 L N -1.018 120.076 121.223 -0.214 0.000 2.349 287 L HA -0.140 4.200 4.340 0.000 0.000 0.220 287 L C 1.314 178.208 176.870 0.041 0.000 1.130 287 L CA 0.828 55.560 54.840 -0.180 0.000 0.791 287 L CB -0.441 41.429 42.059 -0.315 0.000 0.918 287 L HN 0.315 nan 8.230 nan 0.000 0.444 288 F N -1.506 118.410 119.950 -0.056 0.000 2.717 288 F HA 0.147 4.674 4.527 0.000 0.000 0.295 288 F C 2.448 178.220 175.800 -0.047 0.000 1.117 288 F CA -0.029 57.936 58.000 -0.059 0.000 1.361 288 F CB 0.009 38.984 39.000 -0.043 0.000 1.112 288 F HN -0.010 nan 8.300 nan 0.000 0.594 289 A N 0.624 123.529 122.820 0.141 0.000 2.032 289 A HA -0.156 4.164 4.320 0.000 0.000 0.221 289 A C 2.298 179.923 177.584 0.068 0.000 1.165 289 A CA 1.919 54.005 52.037 0.082 0.000 0.645 289 A CB -1.240 17.787 19.000 0.045 0.000 0.807 289 A HN 0.378 nan 8.150 nan 0.000 0.453 290 G N -0.787 108.042 108.800 0.048 0.000 3.042 290 G HA2 0.272 4.232 3.960 0.000 0.000 0.212 290 G HA3 0.272 4.232 3.960 0.000 0.000 0.212 290 G C 0.818 175.677 174.900 -0.068 0.000 1.166 290 G CA 0.732 45.846 45.100 0.023 0.000 0.767 290 G HN 0.640 nan 8.290 nan 0.000 0.546 291 T N -2.120 112.393 114.554 -0.067 0.000 2.813 291 T HA 0.213 4.563 4.350 0.000 0.000 0.297 291 T C 1.385 176.055 174.700 -0.051 0.000 1.036 291 T CA -0.146 61.856 62.100 -0.164 0.000 1.044 291 T CB 2.061 70.844 68.868 -0.140 0.000 0.993 291 T HN 0.135 nan 8.240 nan 0.000 0.535 292 K N 0.559 120.937 120.400 -0.036 0.000 2.032 292 K HA -0.199 4.121 4.320 0.000 0.000 0.209 292 K C 1.854 178.503 176.600 0.080 0.000 1.048 292 K CA 1.883 58.277 56.287 0.178 0.000 0.927 292 K CB -0.235 32.382 32.500 0.195 0.000 0.712 292 K HN 0.705 nan 8.250 nan 0.000 0.441 293 E N 1.050 121.251 120.200 0.002 0.000 2.338 293 E HA -0.068 4.282 4.350 0.000 0.000 0.197 293 E C 0.462 177.060 176.600 -0.003 0.000 1.007 293 E CA 0.645 57.034 56.400 -0.019 0.000 0.849 293 E CB 0.032 29.685 29.700 -0.078 0.000 0.774 293 E HN 0.382 nan 8.360 nan 0.000 0.506 294 S N 0.476 116.186 115.700 0.016 0.000 2.568 294 S HA 0.049 4.519 4.470 0.000 0.000 0.282 294 S C -1.834 172.794 174.600 0.047 0.000 1.338 294 S CA -1.113 57.110 58.200 0.038 0.000 1.045 294 S CB 0.937 64.169 63.200 0.055 0.000 0.873 294 S HN -0.175 nan 8.310 nan 0.000 0.516 295 P HA -0.059 nan 4.420 nan 0.000 0.222 295 P C 0.205 177.533 177.300 0.047 0.000 1.142 295 P CA 0.890 64.022 63.100 0.053 0.000 0.788 295 P CB -0.162 31.577 31.700 0.065 0.000 0.767 296 S N -0.652 115.078 115.700 0.050 0.000 2.587 296 S HA 0.339 4.809 4.470 0.000 0.000 0.260 296 S C 0.657 175.292 174.600 0.059 0.000 1.353 296 S CA -0.062 58.170 58.200 0.054 0.000 0.995 296 S CB -0.135 63.106 63.200 0.069 0.000 0.912 296 S HN 0.207 nan 8.310 nan 0.000 0.568 297 E N 0.281 120.514 120.200 0.055 0.000 2.191 297 E HA 0.390 4.740 4.350 0.000 0.000 0.274 297 E C -0.644 175.990 176.600 0.057 0.000 0.948 297 E CA -0.814 55.614 56.400 0.047 0.000 0.802 297 E CB 0.428 30.147 29.700 0.032 0.000 1.137 297 E HN 0.679 nan 8.360 nan 0.000 0.397 298 E N -0.480 119.741 120.200 0.036 0.000 2.344 298 E HA 0.494 4.844 4.350 0.000 0.000 0.270 298 E C -0.117 176.490 176.600 0.011 0.000 1.021 298 E CA 0.307 56.711 56.400 0.006 0.000 0.887 298 E CB 1.127 30.776 29.700 -0.086 0.000 0.997 298 E HN 0.745 nan 8.360 nan 0.000 0.429 299 I N 2.939 123.542 120.570 0.054 0.000 2.545 299 I HA 0.350 4.520 4.170 0.000 0.000 0.292 299 I C -0.666 175.526 176.117 0.125 0.000 1.040 299 I CA -0.876 60.470 61.300 0.077 0.000 1.068 299 I CB 1.511 39.564 38.000 0.088 0.000 1.251 299 I HN 0.410 nan 8.210 nan 0.000 0.424 300 I N 6.358 126.977 120.570 0.081 0.000 2.306 300 I HA 0.435 4.605 4.170 0.000 0.000 0.288 300 I C 0.264 176.459 176.117 0.129 0.000 1.036 300 I CA -0.532 60.825 61.300 0.096 0.000 1.221 300 I CB 0.331 38.347 38.000 0.025 0.000 1.385 300 I HN 0.816 nan 8.210 nan 0.000 0.472 301 Y N 6.063 126.515 120.300 0.253 0.000 2.385 301 Y HA 0.288 4.838 4.550 0.000 0.000 0.341 301 Y C 1.044 177.048 175.900 0.172 0.000 0.965 301 Y CA -1.471 56.733 58.100 0.172 0.000 1.180 301 Y CB 0.164 38.671 38.460 0.077 0.000 1.139 301 Y HN 0.802 nan 8.280 nan 0.000 0.502 302 N N 1.563 120.315 118.700 0.087 0.000 2.678 302 N HA -0.187 4.553 4.740 0.000 0.000 0.268 302 N C 0.913 176.467 175.510 0.073 0.000 1.010 302 N CA 1.483 54.573 53.050 0.067 0.000 0.784 302 N CB -1.288 37.233 38.487 0.057 0.000 0.905 302 N HN 2.422 nan 8.380 nan 0.000 0.552 303 G N -0.924 107.911 108.800 0.058 0.000 2.267 303 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 303 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 303 G C 0.049 174.970 174.900 0.034 0.000 0.998 303 G CA 0.972 46.095 45.100 0.038 0.000 0.620 303 G HN 0.781 nan 8.290 nan 0.000 0.529 304 K N 0.180 120.627 120.400 0.077 0.000 2.106 304 K HA 0.683 5.003 4.320 0.000 0.000 0.246 304 K C -0.038 176.552 176.600 -0.017 0.000 0.987 304 K CA -0.684 55.609 56.287 0.010 0.000 0.904 304 K CB 1.597 34.137 32.500 0.066 0.000 1.071 304 K HN 0.103 nan 8.250 nan 0.000 0.453 305 K N 1.491 121.735 120.400 -0.261 0.000 2.259 305 K HA 0.496 4.816 4.320 0.000 0.000 0.249 305 K C -1.397 174.932 176.600 -0.452 0.000 0.942 305 K CA -0.530 55.633 56.287 -0.206 0.000 0.816 305 K CB 0.794 33.151 32.500 -0.238 0.000 1.155 305 K HN 0.365 nan 8.250 nan 0.000 0.428 306 F N 0.615 120.583 119.950 0.031 0.000 2.726 306 F HA 0.477 5.004 4.527 0.000 0.000 0.324 306 F C -0.442 175.412 175.800 0.089 0.000 1.140 306 F CA -1.057 56.993 58.000 0.084 0.000 0.964 306 F CB 1.278 40.306 39.000 0.047 0.000 1.399 306 F HN 0.086 nan 8.300 nan 0.000 0.491 307 K N 0.950 121.548 120.400 0.330 0.000 2.376 307 K HA 0.765 5.085 4.320 0.000 0.000 0.257 307 K C -1.033 175.659 176.600 0.152 0.000 0.939 307 K CA -0.369 56.043 56.287 0.209 0.000 0.809 307 K CB 1.941 34.554 32.500 0.188 0.000 1.121 307 K HN 0.659 nan 8.250 nan 0.000 0.425 346 V N 5.580 125.624 119.914 0.216 0.000 2.547 346 V HA 0.972 5.092 4.120 0.000 0.000 0.299 346 V C -2.243 174.047 176.094 0.327 0.000 1.040 346 V CA -2.034 60.407 62.300 0.235 0.000 0.913 346 V CB 2.337 34.234 31.823 0.124 0.000 0.992 346 V HN 0.919 nan 8.190 nan 0.000 0.449 347 P HA -0.024 nan 4.420 nan 0.000 0.265 347 P C -0.943 176.346 177.300 -0.019 0.000 1.193 347 P CA 0.201 63.264 63.100 -0.061 0.000 0.765 347 P CB 0.185 31.835 31.700 -0.082 0.000 0.823 348 Y N 2.781 122.950 120.300 -0.219 0.000 2.712 348 Y HA -0.049 4.501 4.550 0.000 0.000 0.333 348 Y C 1.357 177.208 175.900 -0.082 0.000 1.225 348 Y CA 0.938 58.970 58.100 -0.113 0.000 1.499 348 Y CB 0.385 38.767 38.460 -0.130 0.000 1.288 348 Y HN 0.329 nan 8.280 nan 0.000 0.575 349 S N 2.786 118.100 115.700 -0.643 0.000 2.520 349 S HA 0.404 4.875 4.470 0.000 0.000 0.219 349 S C 0.594 174.835 174.600 -0.598 0.000 1.028 349 S CA 0.225 58.153 58.200 -0.454 0.000 0.921 349 S CB 0.008 63.056 63.200 -0.253 0.000 0.844 349 S HN 1.336 nan 8.310 nan 0.000 0.495 350 G N 1.867 109.915 108.800 -1.254 0.000 2.627 350 G HA2 -0.143 3.817 3.960 0.000 0.000 0.214 350 G HA3 -0.143 3.817 3.960 0.000 0.000 0.214 350 G C -0.901 173.782 174.900 -0.362 0.000 1.331 350 G CA -0.999 43.694 45.100 -0.679 0.000 0.891 350 G HN 0.208 nan 8.290 nan 0.000 0.539 351 K N -0.192 120.127 120.400 -0.134 0.000 2.489 351 K HA 0.315 4.635 4.320 0.000 0.000 0.278 351 K C 1.627 178.139 176.600 -0.147 0.000 1.000 351 K CA 0.468 56.700 56.287 -0.091 0.000 1.012 351 K CB 0.763 33.243 32.500 -0.032 0.000 0.903 351 K HN 0.874 nan 8.250 nan 0.000 0.485 352 L N 4.364 125.481 121.223 -0.178 0.000 2.051 352 L HA -0.283 4.057 4.340 0.000 0.000 0.214 352 L C 1.986 178.717 176.870 -0.233 0.000 1.076 352 L CA 2.006 56.678 54.840 -0.279 0.000 0.758 352 L CB -0.412 41.424 42.059 -0.371 0.000 0.890 352 L HN 0.790 nan 8.230 nan 0.000 0.433 353 K N -0.744 119.565 120.400 -0.152 0.000 2.144 353 K HA -0.266 4.054 4.320 0.000 0.000 0.209 353 K C 1.685 178.229 176.600 -0.094 0.000 1.047 353 K CA 2.128 58.357 56.287 -0.096 0.000 0.927 353 K CB -0.273 32.215 32.500 -0.020 0.000 0.716 353 K HN 0.526 nan 8.250 nan 0.000 0.454 354 D N 0.473 120.819 120.400 -0.091 0.000 2.123 354 D HA -0.119 4.521 4.640 0.000 0.000 0.200 354 D C 1.963 178.216 176.300 -0.078 0.000 0.976 354 D CA 0.853 54.808 54.000 -0.075 0.000 0.831 354 D CB -0.024 40.733 40.800 -0.072 0.000 0.974 354 D HN 0.222 nan 8.370 nan 0.000 0.469 355 I N 1.001 121.516 120.570 -0.092 0.000 2.252 355 I HA -0.161 4.009 4.170 0.000 0.000 0.245 355 I C 2.570 178.643 176.117 -0.074 0.000 1.102 355 I CA 0.634 61.905 61.300 -0.049 0.000 1.385 355 I CB -0.930 37.081 38.000 0.018 0.000 1.064 355 I HN 0.041 nan 8.210 nan 0.000 0.414 356 L N 0.209 121.342 121.223 -0.149 0.000 2.046 356 L HA -0.223 4.117 4.340 0.000 0.000 0.208 356 L C 2.557 179.320 176.870 -0.178 0.000 1.077 356 L CA 1.511 56.207 54.840 -0.239 0.000 0.747 356 L CB -0.796 41.107 42.059 -0.260 0.000 0.896 356 L HN 0.234 nan 8.230 nan 0.000 0.432 357 T N -1.176 113.316 114.554 -0.104 0.000 2.746 357 T HA -0.273 4.077 4.350 0.000 0.000 0.267 357 T C 1.823 176.498 174.700 -0.042 0.000 1.039 357 T CA 1.380 63.444 62.100 -0.059 0.000 1.142 357 T CB -0.159 68.683 68.868 -0.044 0.000 0.866 357 T HN 0.368 nan 8.240 nan 0.000 0.444 358 Q N 0.458 120.233 119.800 -0.043 0.000 2.084 358 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 358 Q C 2.343 178.339 176.000 -0.006 0.000 0.978 358 Q CA 1.253 57.047 55.803 -0.016 0.000 0.844 358 Q CB -0.277 28.456 28.738 -0.010 0.000 0.898 358 Q HN 0.499 nan 8.270 nan 0.000 0.426 359 L N 1.050 122.242 121.223 -0.051 0.000 2.056 359 L HA -0.185 4.155 4.340 0.000 0.000 0.207 359 L C 2.627 179.539 176.870 0.069 0.000 1.078 359 L CA 1.556 56.376 54.840 -0.033 0.000 0.749 359 L CB -0.432 41.488 42.059 -0.232 0.000 0.901 359 L HN 0.235 nan 8.230 nan 0.000 0.433 360 K N -0.007 120.398 120.400 0.008 0.000 2.155 360 K HA -0.028 4.292 4.320 0.000 0.000 0.203 360 K C 2.047 178.709 176.600 0.104 0.000 1.052 360 K CA 1.303 57.675 56.287 0.142 0.000 0.948 360 K CB -0.646 31.919 32.500 0.109 0.000 0.728 360 K HN 0.232 nan 8.250 nan 0.000 0.448 361 G N 1.817 110.650 108.800 0.056 0.000 2.421 361 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 361 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 361 G C 1.694 176.633 174.900 0.065 0.000 1.171 361 G CA 0.898 46.026 45.100 0.048 0.000 0.775 361 G HN 0.455 nan 8.290 nan 0.000 0.543 362 G N 0.454 109.299 108.800 0.076 0.000 2.422 362 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 362 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 362 G C 1.725 176.684 174.900 0.099 0.000 1.146 362 G CA 0.688 45.840 45.100 0.086 0.000 0.769 362 G HN 0.392 nan 8.290 nan 0.000 0.547 363 L N -0.257 121.039 121.223 0.122 0.000 2.056 363 L HA -0.003 4.337 4.340 0.000 0.000 0.207 363 L C 2.962 179.882 176.870 0.083 0.000 1.078 363 L CA 1.286 56.193 54.840 0.112 0.000 0.749 363 L CB -0.164 41.993 42.059 0.163 0.000 0.901 363 L HN 0.276 nan 8.230 nan 0.000 0.433 364 M N -1.252 118.396 119.600 0.079 0.000 2.117 364 M HA -0.226 4.254 4.480 0.000 0.000 0.262 364 M C 2.509 178.837 176.300 0.046 0.000 1.065 364 M CA 1.932 57.264 55.300 0.052 0.000 1.114 364 M CB -0.398 32.228 32.600 0.043 0.000 1.361 364 M HN 0.264 nan 8.290 nan 0.000 0.408 365 S N 0.434 116.173 115.700 0.065 0.000 2.356 365 S HA -0.118 4.352 4.470 0.000 0.000 0.223 365 S C 2.017 176.726 174.600 0.181 0.000 1.032 365 S CA 1.733 59.983 58.200 0.083 0.000 1.005 365 S CB -0.745 62.531 63.200 0.126 0.000 0.867 365 S HN 0.578 nan 8.310 nan 0.000 0.449 366 G N 1.111 110.020 108.800 0.181 0.000 2.418 366 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 366 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 366 G C 1.506 176.486 174.900 0.133 0.000 1.158 366 G CA 1.010 46.221 45.100 0.185 0.000 0.771 366 G HN 0.556 nan 8.290 nan 0.000 0.545 367 M N 0.757 120.400 119.600 0.070 0.000 2.175 367 M HA 0.059 4.539 4.480 0.000 0.000 0.264 367 M C 2.836 179.149 176.300 0.023 0.000 1.063 367 M CA 1.215 56.534 55.300 0.033 0.000 1.119 367 M CB -0.329 32.281 32.600 0.016 0.000 1.377 367 M HN 0.275 nan 8.290 nan 0.000 0.415 368 G N -0.656 108.146 108.800 0.004 0.000 2.418 368 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 368 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 368 G C 1.222 176.075 174.900 -0.078 0.000 1.158 368 G CA 0.750 45.809 45.100 -0.068 0.000 0.771 368 G HN 0.402 nan 8.290 nan 0.000 0.545 369 Y N -0.398 119.889 120.300 -0.021 0.000 2.333 369 Y HA 0.028 4.579 4.550 0.000 0.000 0.290 369 Y C 2.177 178.056 175.900 -0.035 0.000 1.144 369 Y CA 0.478 58.563 58.100 -0.026 0.000 1.228 369 Y CB 0.165 38.609 38.460 -0.027 0.000 0.985 369 Y HN 0.100 nan 8.280 nan 0.000 0.542 370 L N -1.245 120.041 121.223 0.105 0.000 2.640 370 L HA 0.304 4.644 4.340 0.000 0.000 0.230 370 L C 1.361 178.234 176.870 0.006 0.000 1.123 370 L CA 0.592 55.452 54.840 0.033 0.000 0.900 370 L CB -0.030 42.023 42.059 -0.010 0.000 1.146 370 L HN 0.166 nan 8.230 nan 0.000 0.484 371 G N 0.413 109.215 108.800 0.003 0.000 2.295 371 G HA2 -0.152 3.808 3.960 0.000 0.000 0.287 371 G HA3 -0.152 3.808 3.960 0.000 0.000 0.287 371 G C 0.261 175.155 174.900 -0.011 0.000 1.055 371 G CA 0.265 45.359 45.100 -0.010 0.000 0.922 371 G HN 0.587 nan 8.290 nan 0.000 0.503 372 A N -0.682 122.132 122.820 -0.010 0.000 2.287 372 A HA 0.925 5.245 4.320 0.000 0.000 0.317 372 A C 0.991 178.570 177.584 -0.009 0.000 1.220 372 A CA 0.572 52.602 52.037 -0.012 0.000 0.835 372 A CB 1.449 20.439 19.000 -0.017 0.000 1.180 372 A HN 1.685 nan 8.150 nan 0.000 0.500 373 A N 2.086 124.901 122.820 -0.007 0.000 2.030 373 A HA 0.394 4.714 4.320 0.000 0.000 0.215 373 A C 1.288 178.870 177.584 -0.002 0.000 1.164 373 A CA 1.621 53.656 52.037 -0.005 0.000 0.697 373 A CB -0.197 18.800 19.000 -0.004 0.000 0.827 373 A HN 1.303 nan 8.150 nan 0.000 0.457 374 T N -4.673 109.879 114.554 -0.004 0.000 2.887 374 T HA 0.535 4.885 4.350 0.000 0.000 0.292 374 T C 0.827 175.521 174.700 -0.011 0.000 1.087 374 T CA -0.608 61.490 62.100 -0.004 0.000 1.009 374 T CB 0.734 69.601 68.868 -0.001 0.000 1.203 374 T HN -0.119 nan 8.240 nan 0.000 0.518 375 I N 1.204 121.766 120.570 -0.014 0.000 2.286 375 I HA -0.135 4.035 4.170 0.000 0.000 0.248 375 I C 2.802 178.902 176.117 -0.028 0.000 1.115 375 I CA 1.749 63.032 61.300 -0.029 0.000 1.392 375 I CB -1.503 36.475 38.000 -0.036 0.000 1.065 375 I HN 0.902 nan 8.210 nan 0.000 0.418 376 S N 0.627 116.319 115.700 -0.013 0.000 2.383 376 S HA -0.201 4.269 4.470 0.000 0.000 0.229 376 S C 1.646 176.243 174.600 -0.005 0.000 1.030 376 S CA 1.638 59.837 58.200 -0.001 0.000 1.002 376 S CB -0.178 63.029 63.200 0.012 0.000 0.829 376 S HN 0.395 nan 8.310 nan 0.000 0.467 377 D N 0.811 121.205 120.400 -0.010 0.000 2.149 377 D HA -0.034 4.606 4.640 0.000 0.000 0.201 377 D C 1.903 178.185 176.300 -0.030 0.000 0.972 377 D CA 0.705 54.697 54.000 -0.013 0.000 0.835 377 D CB -0.416 40.377 40.800 -0.011 0.000 0.966 377 D HN 0.369 nan 8.370 nan 0.000 0.476 378 L N 1.649 122.849 121.223 -0.039 0.000 2.083 378 L HA -0.154 4.186 4.340 0.000 0.000 0.209 378 L C 1.880 178.697 176.870 -0.087 0.000 1.083 378 L CA 1.754 56.558 54.840 -0.061 0.000 0.752 378 L CB -0.297 41.728 42.059 -0.057 0.000 0.899 378 L HN -0.138 nan 8.230 nan 0.000 0.433 379 K N -0.512 119.838 120.400 -0.085 0.000 2.155 379 K HA -0.056 4.264 4.320 0.000 0.000 0.203 379 K C 1.977 178.531 176.600 -0.077 0.000 1.052 379 K CA 1.839 58.047 56.287 -0.131 0.000 0.948 379 K CB -0.162 32.243 32.500 -0.158 0.000 0.728 379 K HN 0.594 nan 8.250 nan 0.000 0.448 380 I N -2.033 118.528 120.570 -0.016 0.000 2.810 380 I HA 0.033 4.203 4.170 0.000 0.000 0.262 380 I C 0.027 176.146 176.117 0.003 0.000 1.131 380 I CA 0.290 61.608 61.300 0.029 0.000 1.453 380 I CB 0.103 38.134 38.000 0.051 0.000 1.161 380 I HN -0.134 nan 8.210 nan 0.000 0.444 381 N N 2.731 121.418 118.700 -0.021 0.000 3.234 381 N HA 0.294 5.034 4.740 0.000 0.000 0.272 381 N C -0.831 174.640 175.510 -0.066 0.000 1.254 381 N CA 0.171 53.204 53.050 -0.029 0.000 1.087 381 N CB 1.009 39.484 38.487 -0.020 0.000 1.356 381 N HN 0.325 nan 8.380 nan 0.000 0.511 382 S N 0.722 116.364 115.700 -0.096 0.000 2.535 382 S HA 0.505 4.975 4.470 0.000 0.000 0.272 382 S C -1.472 172.994 174.600 -0.224 0.000 1.149 382 S CA -0.714 57.373 58.200 -0.189 0.000 0.888 382 S CB 1.510 64.555 63.200 -0.259 0.000 1.110 382 S HN 0.240 nan 8.310 nan 0.000 0.463 383 K N 2.242 122.476 120.400 -0.277 0.000 2.502 383 K HA 0.583 4.903 4.320 0.000 0.000 0.257 383 K C -1.637 174.820 176.600 -0.238 0.000 0.938 383 K CA -0.557 55.619 56.287 -0.185 0.000 0.819 383 K CB 1.621 34.094 32.500 -0.045 0.000 1.333 383 K HN 0.487 nan 8.250 nan 0.000 0.434 384 F N 0.578 120.533 119.950 0.008 0.000 2.541 384 F HA 0.538 5.065 4.527 0.000 0.000 0.331 384 F C 0.173 175.975 175.800 0.004 0.000 1.057 384 F CA -1.086 56.917 58.000 0.006 0.000 0.975 384 F CB 1.525 40.532 39.000 0.012 0.000 1.246 384 F HN 0.131 nan 8.300 nan 0.000 0.484 385 V N -1.048 119.000 119.914 0.224 0.000 2.715 385 V HA 0.582 4.702 4.120 0.000 0.000 0.310 385 V C -0.772 175.378 176.094 0.093 0.000 1.054 385 V CA -1.374 60.995 62.300 0.115 0.000 0.928 385 V CB 1.585 33.448 31.823 0.068 0.000 1.007 385 V HN 0.657 nan 8.190 nan 0.000 0.437 386 K N 3.349 123.778 120.400 0.049 0.000 2.234 386 K HA 0.511 4.831 4.320 0.000 0.000 0.282 386 K C -0.893 175.716 176.600 0.015 0.000 1.039 386 K CA -0.602 55.694 56.287 0.016 0.000 0.928 386 K CB 1.196 33.697 32.500 0.002 0.000 1.039 386 K HN 0.520 nan 8.250 nan 0.000 0.470 387 I N 3.040 123.615 120.570 0.008 0.000 2.301 387 I HA 0.031 4.201 4.170 0.000 0.000 0.292 387 I C 1.409 177.526 176.117 0.001 0.000 1.046 387 I CA 0.179 61.483 61.300 0.007 0.000 1.282 387 I CB 0.288 38.295 38.000 0.010 0.000 1.409 387 I HN 0.757 nan 8.210 nan 0.000 0.484 388 S N 4.499 120.200 115.700 0.001 0.000 2.906 388 S HA 0.309 4.779 4.470 0.000 0.000 0.234 388 S C 1.109 175.708 174.600 -0.001 0.000 0.973 388 S CA 0.895 59.094 58.200 -0.001 0.000 1.036 388 S CB -1.122 62.078 63.200 0.000 0.000 0.798 388 S HN 1.097 nan 8.310 nan 0.000 0.498 389 H N -1.299 117.771 119.070 0.000 0.000 1.452 389 H HA 0.322 4.878 4.556 0.000 0.000 0.090 389 H C 1.141 176.469 175.328 -0.001 0.000 2.756 389 H CA 0.870 56.918 56.048 0.001 0.000 1.901 389 H CB -1.796 27.967 29.762 0.001 0.000 2.257 389 H HN 2.394 nan 8.280 nan 0.000 0.961 390 S N 0.000 115.700 115.700 -0.001 0.000 2.498 390 S HA 0.000 4.470 4.470 0.000 0.000 0.327 390 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 390 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517