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 3d23_1_C DATA FIRST_RESID 2 DATA SEQUENCE GIVKMVSPTS KIEPCIVSVT YGSMTLNGLW LDDKVYCPRH VICSSSNMNE DATA SEQUENCE PDYSALLCRV TLGDFTIMSG RMSLTVVSYQ MQGCQLVLTV SLQNPYTPKY DATA SEQUENCE TFGNVKPGET FTVLAAYNGR PQGAFHVTMR SSYTIKGSFL CGSCGSVGYV DATA SEQUENCE LTGDSVKFVY MHQLELSTGC HTGTDFTGNF YGPYRDAQVV QLPVKDYVQT DATA SEQUENCE VNVIAWLYAA ILNNCAWFVQ NDVCSTEDFN VWAMANGFSQ VKADLVLDAL DATA SEQUENCE ASMTGVSIET LLAAIKRLYM GFQGRQILGS CTFEDELAPS DVYQQLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.925 174.900 0.042 0.000 0.946 2 G CA 0.000 45.121 45.100 0.035 0.000 0.502 3 I N -0.787 119.817 120.570 0.057 0.000 2.802 3 I HA 0.872 5.041 4.170 -0.001 0.000 0.298 3 I C -0.365 175.780 176.117 0.047 0.000 1.176 3 I CA -1.343 59.993 61.300 0.060 0.000 1.025 3 I CB 1.998 40.062 38.000 0.108 0.000 1.243 3 I HN 1.144 nan 8.210 nan 0.000 0.424 4 V N 0.585 120.505 119.914 0.010 0.000 3.206 4 V HA 0.640 4.759 4.120 -0.001 0.000 0.305 4 V C -0.918 175.115 176.094 -0.101 0.000 1.257 4 V CA -1.013 61.273 62.300 -0.024 0.000 1.057 4 V CB 2.088 33.898 31.823 -0.022 0.000 1.075 4 V HN 0.727 nan 8.190 nan 0.000 0.443 5 K N 2.384 122.695 120.400 -0.149 0.000 2.171 5 K HA 0.357 4.676 4.320 -0.001 0.000 0.274 5 K C -0.443 176.006 176.600 -0.253 0.000 1.110 5 K CA -0.115 55.963 56.287 -0.347 0.000 0.952 5 K CB 0.567 32.922 32.500 -0.241 0.000 1.309 5 K HN 0.861 nan 8.250 nan 0.000 0.414 6 M N 3.588 123.038 119.600 -0.250 0.000 2.220 6 M HA 0.040 4.519 4.480 -0.001 0.000 0.343 6 M C -0.730 175.550 176.300 -0.033 0.000 1.470 6 M CA -0.172 55.067 55.300 -0.100 0.000 1.161 6 M CB 0.413 32.976 32.600 -0.060 0.000 1.737 6 M HN 0.157 nan 8.290 nan 0.000 0.464 7 V N 5.107 125.026 119.914 0.009 0.000 2.607 7 V HA 0.314 4.433 4.120 -0.001 0.000 0.289 7 V C 0.409 176.519 176.094 0.026 0.000 1.053 7 V CA -0.501 61.817 62.300 0.030 0.000 0.996 7 V CB 1.542 33.384 31.823 0.031 0.000 0.995 7 V HN 0.969 nan 8.190 nan 0.000 0.476 8 S N 5.772 121.469 115.700 -0.005 0.000 2.572 8 S HA 0.242 4.711 4.470 -0.001 0.000 0.279 8 S C -2.210 172.486 174.600 0.160 0.000 1.341 8 S CA -0.593 57.651 58.200 0.073 0.000 1.043 8 S CB 0.473 63.730 63.200 0.096 0.000 0.887 8 S HN 0.651 nan 8.310 nan 0.000 0.516 9 P HA 0.087 nan 4.420 nan 0.000 0.267 9 P C 0.662 178.080 177.300 0.195 0.000 1.200 9 P CA -0.048 63.136 63.100 0.140 0.000 0.772 9 P CB 0.235 31.987 31.700 0.087 0.000 0.855 10 T N -3.277 111.362 114.554 0.142 0.000 3.069 10 T HA 0.004 4.353 4.350 -0.001 0.000 0.252 10 T C 1.427 176.128 174.700 0.002 0.000 1.053 10 T CA 0.477 62.642 62.100 0.109 0.000 0.964 10 T CB -0.683 68.266 68.868 0.134 0.000 1.005 10 T HN 0.355 nan 8.240 nan 0.000 0.532 11 S N 2.458 118.159 115.700 0.003 0.000 2.382 11 S HA -0.068 4.402 4.470 -0.001 0.000 0.228 11 S C 1.877 176.446 174.600 -0.052 0.000 1.027 11 S CA 0.536 58.722 58.200 -0.024 0.000 0.991 11 S CB -0.470 62.723 63.200 -0.013 0.000 0.823 11 S HN 0.517 nan 8.310 nan 0.000 0.469 12 K N 0.069 120.431 120.400 -0.063 0.000 2.365 12 K HA 0.144 4.464 4.320 -0.001 0.000 0.199 12 K C 1.053 177.593 176.600 -0.100 0.000 1.045 12 K CA 0.799 57.042 56.287 -0.072 0.000 0.962 12 K CB -0.140 32.310 32.500 -0.084 0.000 0.759 12 K HN 0.368 nan 8.250 nan 0.000 0.469 13 I N 0.262 120.744 120.570 -0.146 0.000 3.300 13 I HA -0.051 4.118 4.170 -0.001 0.000 0.279 13 I C 1.665 177.751 176.117 -0.052 0.000 1.172 13 I CA 0.612 61.823 61.300 -0.148 0.000 1.431 13 I CB -0.102 37.635 38.000 -0.439 0.000 1.240 13 I HN -0.010 nan 8.210 nan 0.000 0.453 14 E N 1.548 121.725 120.200 -0.037 0.000 2.086 14 E HA -0.234 4.116 4.350 -0.001 0.000 0.205 14 E C -0.779 175.817 176.600 -0.006 0.000 1.027 14 E CA 1.917 58.315 56.400 -0.004 0.000 0.830 14 E CB -1.318 28.379 29.700 -0.006 0.000 0.751 14 E HN 0.396 nan 8.360 nan 0.000 0.456 15 P HA -0.065 nan 4.420 nan 0.000 0.230 15 P C 0.445 177.778 177.300 0.056 0.000 1.158 15 P CA 0.935 64.002 63.100 -0.055 0.000 0.769 15 P CB -0.047 31.514 31.700 -0.233 0.000 0.807 16 C N -0.667 118.660 119.300 0.046 0.000 2.626 16 C HA 0.193 4.652 4.460 -0.001 0.000 0.266 16 C C 1.077 176.156 174.990 0.148 0.000 1.317 16 C CA -0.383 58.690 59.018 0.090 0.000 1.716 16 C CB -1.140 26.588 27.740 -0.019 0.000 1.819 16 C HN 0.090 nan 8.230 nan 0.000 0.578 17 I N 2.877 123.516 120.570 0.115 0.000 2.325 17 I HA 0.313 4.482 4.170 -0.001 0.000 0.291 17 I C 0.281 176.463 176.117 0.110 0.000 1.019 17 I CA 0.085 61.444 61.300 0.099 0.000 1.302 17 I CB 0.204 38.250 38.000 0.078 0.000 1.401 17 I HN 0.034 nan 8.210 nan 0.000 0.485 18 V N 3.369 123.333 119.914 0.083 0.000 2.960 18 V HA 0.812 4.932 4.120 -0.001 0.000 0.315 18 V C 0.172 176.272 176.094 0.010 0.000 1.087 18 V CA -0.843 61.475 62.300 0.029 0.000 0.982 18 V CB 1.684 33.476 31.823 -0.053 0.000 1.039 18 V HN 0.772 nan 8.190 nan 0.000 0.437 19 S N 1.386 117.084 115.700 -0.002 0.000 2.585 19 S HA 0.835 5.304 4.470 -0.001 0.000 0.277 19 S C -0.494 174.100 174.600 -0.010 0.000 1.241 19 S CA -0.606 57.599 58.200 0.008 0.000 1.041 19 S CB 1.395 64.611 63.200 0.028 0.000 0.987 19 S HN 1.173 nan 8.310 nan 0.000 0.512 20 V N 2.356 122.275 119.914 0.009 0.000 2.588 20 V HA 0.643 4.763 4.120 -0.001 0.000 0.304 20 V C -0.243 175.905 176.094 0.091 0.000 1.042 20 V CA -0.527 61.793 62.300 0.034 0.000 0.877 20 V CB 1.869 33.689 31.823 -0.005 0.000 0.996 20 V HN 1.095 nan 8.190 nan 0.000 0.425 21 T N 3.704 118.346 114.554 0.146 0.000 2.900 21 T HA 0.666 5.015 4.350 -0.001 0.000 0.295 21 T C -1.639 173.186 174.700 0.208 0.000 1.044 21 T CA -0.517 61.665 62.100 0.137 0.000 0.995 21 T CB 1.747 70.655 68.868 0.066 0.000 1.072 21 T HN 0.626 nan 8.240 nan 0.000 0.473 22 Y N 1.227 121.507 120.300 -0.033 0.000 2.287 22 Y HA 0.471 5.020 4.550 -0.001 0.000 0.325 22 Y C 0.487 176.298 175.900 -0.150 0.000 1.139 22 Y CA 0.555 58.541 58.100 -0.191 0.000 1.167 22 Y CB 0.488 38.747 38.460 -0.334 0.000 1.158 22 Y HN 1.050 nan 8.280 nan 0.000 0.434 23 G N 2.993 111.451 108.800 -0.571 0.000 2.559 23 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.282 23 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.282 23 G C 1.177 175.979 174.900 -0.163 0.000 1.177 23 G CA 1.076 45.940 45.100 -0.394 0.000 0.960 23 G HN 1.422 nan 8.290 nan 0.000 0.540 24 S N -0.461 115.196 115.700 -0.071 0.000 2.427 24 S HA 0.441 4.910 4.470 -0.001 0.000 0.224 24 S C 1.379 175.989 174.600 0.018 0.000 1.047 24 S CA 1.563 59.750 58.200 -0.022 0.000 0.953 24 S CB 0.070 63.267 63.200 -0.004 0.000 0.824 24 S HN 0.860 nan 8.310 nan 0.000 0.502 25 M N 3.305 122.937 119.600 0.053 0.000 2.184 25 M HA 0.327 4.806 4.480 -0.001 0.000 0.351 25 M C -0.966 175.383 176.300 0.082 0.000 1.395 25 M CA 0.626 55.977 55.300 0.085 0.000 1.117 25 M CB 0.524 33.199 32.600 0.125 0.000 1.708 25 M HN 0.106 nan 8.290 nan 0.000 0.468 26 T N 7.093 121.693 114.554 0.077 0.000 2.753 26 T HA 0.615 4.965 4.350 -0.001 0.000 0.297 26 T C -0.491 174.257 174.700 0.080 0.000 0.981 26 T CA -0.661 61.484 62.100 0.075 0.000 0.956 26 T CB 0.045 68.954 68.868 0.068 0.000 0.936 26 T HN 0.553 nan 8.240 nan 0.000 0.463 27 L N 2.192 123.450 121.223 0.058 0.000 2.348 27 L HA 0.786 5.125 4.340 -0.001 0.000 0.258 27 L C -0.242 176.636 176.870 0.014 0.000 1.208 27 L CA -1.092 53.770 54.840 0.036 0.000 1.241 27 L CB 0.518 42.582 42.059 0.008 0.000 1.742 27 L HN 0.216 nan 8.230 nan 0.000 0.544 28 N N -0.745 117.948 118.700 -0.012 0.000 2.335 28 N HA 0.739 5.479 4.740 -0.001 0.000 0.304 28 N C -0.805 174.694 175.510 -0.018 0.000 1.135 28 N CA -0.129 52.917 53.050 -0.006 0.000 0.817 28 N CB 2.121 40.606 38.487 -0.004 0.000 1.294 28 N HN 0.982 nan 8.380 nan 0.000 0.497 29 G N -0.159 108.642 108.800 0.002 0.000 2.733 29 G HA2 0.579 4.538 3.960 -0.001 0.000 0.288 29 G HA3 0.579 4.538 3.960 -0.001 0.000 0.288 29 G C -1.742 173.192 174.900 0.057 0.000 1.373 29 G CA -0.413 44.696 45.100 0.015 0.000 0.895 29 G HN 0.377 nan 8.290 nan 0.000 0.479 30 L N 0.111 121.393 121.223 0.098 0.000 2.325 30 L HA 0.777 5.117 4.340 -0.001 0.000 0.281 30 L C -1.611 175.373 176.870 0.191 0.000 1.004 30 L CA -0.930 53.941 54.840 0.053 0.000 0.823 30 L CB 1.532 43.511 42.059 -0.134 0.000 1.236 30 L HN 0.565 nan 8.230 nan 0.000 0.415 31 W N 7.794 129.054 121.300 -0.066 0.000 2.294 31 W HA 0.670 5.329 4.660 -0.001 0.000 0.314 31 W C -1.984 174.493 176.519 -0.070 0.000 1.044 31 W CA -1.307 56.020 57.345 -0.030 0.000 1.284 31 W CB 0.849 30.299 29.460 -0.016 0.000 1.231 31 W HN 0.403 nan 8.180 nan 0.000 0.419 32 L N 7.736 128.990 121.223 0.052 0.000 2.410 32 L HA 0.299 4.638 4.340 -0.001 0.000 0.270 32 L C 0.360 177.201 176.870 -0.049 0.000 0.983 32 L CA -0.832 53.886 54.840 -0.203 0.000 0.822 32 L CB 1.976 43.774 42.059 -0.436 0.000 1.285 32 L HN 0.410 nan 8.230 nan 0.000 0.409 33 D N 1.569 121.900 120.400 -0.115 0.000 3.417 33 D HA -0.284 4.355 4.640 -0.001 0.000 0.163 33 D C 0.374 176.700 176.300 0.043 0.000 1.070 33 D CA 1.960 55.943 54.000 -0.027 0.000 1.047 33 D CB -0.302 40.550 40.800 0.086 0.000 0.514 33 D HN 0.932 nan 8.370 nan 0.000 0.532 34 D N 0.605 121.094 120.400 0.148 0.000 2.427 34 D HA 0.070 4.709 4.640 -0.001 0.000 0.224 34 D C -0.137 176.296 176.300 0.222 0.000 1.157 34 D CA 0.072 54.218 54.000 0.243 0.000 0.828 34 D CB 0.149 41.036 40.800 0.145 0.000 0.974 34 D HN 0.041 nan 8.370 nan 0.000 0.498 35 K N 0.461 121.005 120.400 0.240 0.000 2.221 35 K HA 0.484 4.803 4.320 -0.001 0.000 0.258 35 K C -0.627 176.092 176.600 0.199 0.000 0.944 35 K CA -1.013 55.333 56.287 0.099 0.000 0.823 35 K CB 2.930 35.454 32.500 0.040 0.000 1.113 35 K HN -0.119 nan 8.250 nan 0.000 0.431 36 V N 4.100 123.985 119.914 -0.047 0.000 2.384 36 V HA 0.338 4.457 4.120 -0.001 0.000 0.287 36 V C -0.864 175.113 176.094 -0.195 0.000 1.020 36 V CA -0.887 61.396 62.300 -0.029 0.000 0.850 36 V CB 0.512 32.238 31.823 -0.162 0.000 0.987 36 V HN 0.543 nan 8.190 nan 0.000 0.436 37 Y N 3.851 124.136 120.300 -0.026 0.000 2.323 37 Y HA 0.668 5.217 4.550 -0.001 0.000 0.331 37 Y C 0.560 176.405 175.900 -0.092 0.000 1.092 37 Y CA -0.442 57.631 58.100 -0.044 0.000 1.150 37 Y CB 1.723 40.224 38.460 0.068 0.000 1.200 37 Y HN 0.884 nan 8.280 nan 0.000 0.472 38 C N 1.648 120.920 119.300 -0.047 0.000 3.321 38 C HA 0.654 5.113 4.460 -0.001 0.000 0.329 38 C C -3.093 171.759 174.990 -0.230 0.000 1.394 38 C CA -2.679 56.262 59.018 -0.129 0.000 1.291 38 C CB 1.585 29.248 27.740 -0.128 0.000 1.606 38 C HN 0.494 nan 8.230 nan 0.000 0.463 39 P HA 0.272 nan 4.420 nan 0.000 0.271 39 P C 0.716 177.795 177.300 -0.368 0.000 1.216 39 P CA -0.065 62.791 63.100 -0.407 0.000 0.776 39 P CB 0.476 31.812 31.700 -0.607 0.000 0.881 40 R N 2.953 123.276 120.500 -0.296 0.000 2.152 40 R HA -0.188 4.152 4.340 -0.001 0.000 0.232 40 R C 1.368 177.636 176.300 -0.054 0.000 1.117 40 R CA 1.694 57.674 56.100 -0.201 0.000 0.981 40 R CB -1.328 28.814 30.300 -0.265 0.000 0.870 40 R HN 0.569 nan 8.270 nan 0.000 0.451 41 H N -0.337 118.762 119.070 0.048 0.000 2.568 41 H HA 0.034 4.589 4.556 -0.001 0.000 0.281 41 H C 1.646 177.053 175.328 0.132 0.000 1.028 41 H CA 0.642 56.825 56.048 0.226 0.000 1.199 41 H CB -0.173 29.739 29.762 0.250 0.000 1.352 41 H HN 0.091 nan 8.280 nan 0.000 0.605 42 V N 1.554 121.424 119.914 -0.074 0.000 2.720 42 V HA -0.170 3.949 4.120 -0.001 0.000 0.256 42 V C 1.887 178.056 176.094 0.125 0.000 1.082 42 V CA 1.668 63.985 62.300 0.029 0.000 1.101 42 V CB -0.651 31.180 31.823 0.014 0.000 0.693 42 V HN 0.796 nan 8.190 nan 0.000 0.479 43 I N -2.214 118.404 120.570 0.081 0.000 3.684 43 I HA 0.166 4.335 4.170 -0.001 0.000 0.304 43 I C 0.810 177.005 176.117 0.130 0.000 1.278 43 I CA -0.301 61.020 61.300 0.035 0.000 1.272 43 I CB -0.869 36.986 38.000 -0.243 0.000 1.029 43 I HN 0.164 nan 8.210 nan 0.000 0.458 44 C N 2.284 121.670 119.300 0.143 0.000 2.539 44 C HA 0.537 4.996 4.460 -0.001 0.000 0.392 44 C C 1.230 176.273 174.990 0.089 0.000 1.269 44 C CA -0.436 58.637 59.018 0.092 0.000 2.250 44 C CB 0.796 28.585 27.740 0.083 0.000 2.584 44 C HN 0.651 nan 8.230 nan 0.000 0.589 45 S N 0.984 116.712 115.700 0.045 0.000 2.690 45 S HA 0.484 4.953 4.470 -0.001 0.000 0.291 45 S C -0.031 174.579 174.600 0.018 0.000 1.138 45 S CA -0.477 57.741 58.200 0.030 0.000 1.013 45 S CB 1.051 64.256 63.200 0.008 0.000 1.053 45 S HN 1.053 nan 8.310 nan 0.000 0.539 46 S N 0.693 116.403 115.700 0.017 0.000 2.560 46 S HA 0.352 4.821 4.470 -0.001 0.000 0.323 46 S C 0.561 175.158 174.600 -0.005 0.000 1.191 46 S CA 0.147 58.351 58.200 0.006 0.000 1.231 46 S CB -0.486 62.720 63.200 0.010 0.000 1.224 46 S HN 1.324 nan 8.310 nan 0.000 0.545 47 S N 3.034 118.725 115.700 -0.014 0.000 4.336 47 S HA -0.102 4.367 4.470 -0.001 0.000 0.088 47 S C 0.962 175.543 174.600 -0.032 0.000 0.880 47 S CA 0.263 58.452 58.200 -0.020 0.000 1.430 47 S CB -1.215 61.975 63.200 -0.017 0.000 1.199 47 S HN 0.674 nan 8.310 nan 0.000 0.347 48 N N 1.815 120.491 118.700 -0.040 0.000 2.395 48 N HA 0.102 4.841 4.740 -0.001 0.000 0.175 48 N C 1.750 177.216 175.510 -0.074 0.000 1.029 48 N CA 0.816 53.825 53.050 -0.070 0.000 0.897 48 N CB -0.414 38.016 38.487 -0.095 0.000 0.991 48 N HN 0.511 nan 8.380 nan 0.000 0.441 49 M N 1.177 120.749 119.600 -0.046 0.000 2.255 49 M HA -0.203 4.276 4.480 -0.001 0.000 0.259 49 M C 1.148 177.417 176.300 -0.051 0.000 1.071 49 M CA 1.438 56.714 55.300 -0.040 0.000 1.074 49 M CB -0.007 32.583 32.600 -0.016 0.000 1.384 49 M HN 0.066 nan 8.290 nan 0.000 0.415 50 N N 0.505 119.178 118.700 -0.046 0.000 2.093 50 N HA -0.052 4.687 4.740 -0.001 0.000 0.191 50 N C -0.069 175.412 175.510 -0.050 0.000 1.062 50 N CA 1.193 54.218 53.050 -0.041 0.000 0.854 50 N CB -0.299 38.171 38.487 -0.030 0.000 1.043 50 N HN 0.313 nan 8.380 nan 0.000 0.438 51 E N 1.109 121.274 120.200 -0.058 0.000 2.035 51 E HA 0.345 4.694 4.350 -0.001 0.000 0.271 51 E C -2.374 174.148 176.600 -0.130 0.000 0.953 51 E CA -1.609 54.747 56.400 -0.073 0.000 0.777 51 E CB 1.419 31.089 29.700 -0.050 0.000 1.104 51 E HN 0.261 nan 8.360 nan 0.000 0.408 52 P HA 0.140 nan 4.420 nan 0.000 0.282 52 P C -0.700 176.342 177.300 -0.430 0.000 1.249 52 P CA -0.584 62.282 63.100 -0.390 0.000 0.806 52 P CB 0.770 32.061 31.700 -0.682 0.000 0.984 53 D N 1.578 121.793 120.400 -0.308 0.000 2.396 53 D HA 0.104 4.743 4.640 -0.001 0.000 0.225 53 D C 0.206 176.399 176.300 -0.178 0.000 1.121 53 D CA -0.181 53.705 54.000 -0.190 0.000 0.853 53 D CB 0.388 41.137 40.800 -0.086 0.000 1.043 53 D HN 0.240 nan 8.370 nan 0.000 0.500 54 Y N 1.583 121.891 120.300 0.015 0.000 2.138 54 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 54 Y C 2.728 178.633 175.900 0.010 0.000 1.115 54 Y CA 1.237 59.346 58.100 0.014 0.000 1.105 54 Y CB -0.791 37.682 38.460 0.022 0.000 1.004 54 Y HN 0.448 nan 8.280 nan 0.000 0.494 55 S N 0.145 115.950 115.700 0.174 0.000 2.392 55 S HA -0.318 4.151 4.470 -0.001 0.000 0.232 55 S C 2.116 176.756 174.600 0.068 0.000 1.041 55 S CA 1.375 59.635 58.200 0.099 0.000 1.026 55 S CB -1.002 62.241 63.200 0.072 0.000 0.845 55 S HN 0.387 nan 8.310 nan 0.000 0.465 56 A N 1.193 124.042 122.820 0.048 0.000 1.975 56 A HA 0.301 4.620 4.320 -0.001 0.000 0.215 56 A C 2.181 179.778 177.584 0.022 0.000 1.170 56 A CA 0.779 52.831 52.037 0.025 0.000 0.656 56 A CB -0.530 18.473 19.000 0.005 0.000 0.821 56 A HN 0.439 nan 8.150 nan 0.000 0.449 57 L N -0.082 121.153 121.223 0.020 0.000 2.083 57 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 57 L C 2.390 179.266 176.870 0.011 0.000 1.083 57 L CA 1.314 56.162 54.840 0.013 0.000 0.752 57 L CB -1.236 40.830 42.059 0.011 0.000 0.899 57 L HN 0.406 nan 8.230 nan 0.000 0.433 58 L N -1.301 119.944 121.223 0.037 0.000 2.043 58 L HA -0.364 3.975 4.340 -0.001 0.000 0.212 58 L C 2.633 179.535 176.870 0.054 0.000 1.075 58 L CA 1.544 56.409 54.840 0.042 0.000 0.752 58 L CB -0.322 41.791 42.059 0.090 0.000 0.891 58 L HN 0.380 nan 8.230 nan 0.000 0.432 59 C N -0.908 118.424 119.300 0.054 0.000 2.440 59 C HA -0.129 4.330 4.460 -0.001 0.000 0.278 59 C C 2.694 177.716 174.990 0.054 0.000 1.295 59 C CA 0.478 59.532 59.018 0.059 0.000 1.738 59 C CB -1.014 26.752 27.740 0.043 0.000 1.987 59 C HN 0.418 nan 8.230 nan 0.000 0.492 60 R N 0.263 120.786 120.500 0.038 0.000 2.276 60 R HA 0.062 4.401 4.340 -0.001 0.000 0.203 60 R C 0.381 176.712 176.300 0.052 0.000 1.017 60 R CA 0.187 56.311 56.100 0.040 0.000 1.010 60 R CB -0.091 30.230 30.300 0.035 0.000 0.900 60 R HN 0.315 nan 8.270 nan 0.000 0.469 61 V N 2.984 122.908 119.914 0.017 0.000 2.434 61 V HA -0.052 4.067 4.120 -0.001 0.000 0.281 61 V C 0.656 176.768 176.094 0.030 0.000 1.005 61 V CA 0.602 62.867 62.300 -0.058 0.000 1.089 61 V CB 0.538 32.150 31.823 -0.352 0.000 0.978 61 V HN 0.272 nan 8.190 nan 0.000 0.474 62 T N 3.428 118.022 114.554 0.067 0.000 2.779 62 T HA 0.514 4.863 4.350 -0.001 0.000 0.280 62 T C 0.905 175.667 174.700 0.103 0.000 0.987 62 T CA -0.852 61.303 62.100 0.091 0.000 0.966 62 T CB 1.459 70.363 68.868 0.059 0.000 0.933 62 T HN 0.161 nan 8.240 nan 0.000 0.442 63 L N 4.047 125.388 121.223 0.196 0.000 2.011 63 L HA -0.054 4.286 4.340 -0.001 0.000 0.225 63 L C 2.964 179.969 176.870 0.226 0.000 1.084 63 L CA 2.605 57.620 54.840 0.292 0.000 0.791 63 L CB -1.447 40.782 42.059 0.283 0.000 0.898 63 L HN 0.944 nan 8.230 nan 0.000 0.440 64 G N -1.122 107.752 108.800 0.123 0.000 2.499 64 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.221 64 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.221 64 G C 1.180 176.096 174.900 0.026 0.000 1.109 64 G CA 1.055 46.199 45.100 0.073 0.000 0.749 64 G HN 0.488 nan 8.290 nan 0.000 0.568 65 D N -0.013 120.366 120.400 -0.034 0.000 2.269 65 D HA -0.014 4.625 4.640 -0.001 0.000 0.208 65 D C 0.486 176.695 176.300 -0.152 0.000 0.963 65 D CA 0.170 54.039 54.000 -0.219 0.000 0.864 65 D CB -0.067 40.415 40.800 -0.530 0.000 0.936 65 D HN 0.224 nan 8.370 nan 0.000 0.505 66 F N 1.282 121.318 119.950 0.143 0.000 2.506 66 F HA 0.135 4.661 4.527 -0.001 0.000 0.351 66 F C 1.001 176.810 175.800 0.015 0.000 1.136 66 F CA 0.356 58.419 58.000 0.105 0.000 1.298 66 F CB 0.771 39.796 39.000 0.042 0.000 1.145 66 F HN -0.399 nan 8.300 nan 0.000 0.593 67 T N 4.806 119.509 114.554 0.249 0.000 3.170 67 T HA 0.515 4.865 4.350 -0.001 0.000 0.315 67 T C -0.680 174.052 174.700 0.053 0.000 0.967 67 T CA -0.432 61.726 62.100 0.096 0.000 1.024 67 T CB 0.494 69.392 68.868 0.051 0.000 1.018 67 T HN 0.306 nan 8.240 nan 0.000 0.449 68 I N 4.323 124.881 120.570 -0.020 0.000 2.448 68 I HA 0.399 4.569 4.170 -0.001 0.000 0.281 68 I C -0.527 175.516 176.117 -0.124 0.000 1.027 68 I CA -0.758 60.486 61.300 -0.094 0.000 1.111 68 I CB 1.473 39.361 38.000 -0.186 0.000 1.236 68 I HN 0.313 nan 8.210 nan 0.000 0.452 69 M N 4.343 123.892 119.600 -0.086 0.000 2.238 69 M HA 0.288 4.767 4.480 -0.001 0.000 0.350 69 M C 0.114 176.367 176.300 -0.078 0.000 1.138 69 M CA -0.293 54.965 55.300 -0.069 0.000 1.040 69 M CB 1.353 33.942 32.600 -0.019 0.000 1.639 69 M HN 0.455 nan 8.290 nan 0.000 0.451 70 S N 2.710 118.364 115.700 -0.077 0.000 2.528 70 S HA 0.634 5.103 4.470 -0.001 0.000 0.303 70 S C 0.639 175.274 174.600 0.058 0.000 1.123 70 S CA 0.411 58.617 58.200 0.010 0.000 1.138 70 S CB -0.059 63.156 63.200 0.025 0.000 0.984 70 S HN 1.120 nan 8.310 nan 0.000 0.474 71 G N 5.400 114.232 108.800 0.055 0.000 2.583 71 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.292 71 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.292 71 G C 0.523 175.445 174.900 0.036 0.000 1.203 71 G CA 0.508 45.638 45.100 0.050 0.000 0.987 71 G HN 0.692 nan 8.290 nan 0.000 0.554 72 R N -0.116 120.407 120.500 0.037 0.000 2.276 72 R HA 0.366 4.705 4.340 -0.001 0.000 0.203 72 R C 1.884 178.197 176.300 0.022 0.000 1.017 72 R CA 0.629 56.746 56.100 0.028 0.000 1.010 72 R CB -0.046 30.272 30.300 0.030 0.000 0.900 72 R HN 0.536 nan 8.270 nan 0.000 0.469 73 M N -0.197 119.420 119.600 0.028 0.000 2.226 73 M HA 0.060 4.539 4.480 -0.001 0.000 0.324 73 M C -0.353 175.932 176.300 -0.024 0.000 1.112 73 M CA 0.593 55.904 55.300 0.018 0.000 1.176 73 M CB 1.037 33.668 32.600 0.052 0.000 1.430 73 M HN -0.059 nan 8.290 nan 0.000 0.462 74 S N 4.416 120.094 115.700 -0.037 0.000 2.652 74 S HA 0.458 4.927 4.470 -0.001 0.000 0.252 74 S C -0.906 173.644 174.600 -0.083 0.000 1.219 74 S CA -0.836 57.330 58.200 -0.057 0.000 1.151 74 S CB 0.236 63.421 63.200 -0.024 0.000 1.080 74 S HN 0.669 nan 8.310 nan 0.000 0.481 75 L N 3.564 124.689 121.223 -0.164 0.000 2.452 75 L HA 0.444 4.783 4.340 -0.001 0.000 0.267 75 L C 1.003 177.807 176.870 -0.111 0.000 1.188 75 L CA -0.468 54.259 54.840 -0.189 0.000 0.821 75 L CB 0.766 42.586 42.059 -0.398 0.000 1.102 75 L HN 0.656 nan 8.230 nan 0.000 0.470 76 T N 0.045 114.558 114.554 -0.068 0.000 2.779 76 T HA 0.392 4.741 4.350 -0.001 0.000 0.280 76 T C -0.496 174.188 174.700 -0.027 0.000 0.987 76 T CA -0.731 61.353 62.100 -0.027 0.000 0.966 76 T CB 1.610 70.478 68.868 -0.000 0.000 0.933 76 T HN 0.372 nan 8.240 nan 0.000 0.442 77 V N 6.665 126.574 119.914 -0.009 0.000 2.408 77 V HA 0.302 4.422 4.120 -0.001 0.000 0.267 77 V C 0.972 177.086 176.094 0.032 0.000 1.047 77 V CA 0.003 62.293 62.300 -0.016 0.000 0.937 77 V CB 0.315 32.105 31.823 -0.054 0.000 0.999 77 V HN 0.953 nan 8.190 nan 0.000 0.472 78 V N 5.593 125.514 119.914 0.013 0.000 2.231 78 V HA 0.022 4.141 4.120 -0.001 0.000 0.240 78 V C 1.259 177.371 176.094 0.030 0.000 1.039 78 V CA 2.006 64.318 62.300 0.020 0.000 0.998 78 V CB -0.148 31.678 31.823 0.005 0.000 0.639 78 V HN 1.068 nan 8.190 nan 0.000 0.451 79 S N -0.815 114.886 115.700 0.001 0.000 2.806 79 S HA 0.739 5.209 4.470 -0.001 0.000 0.306 79 S C -1.233 173.362 174.600 -0.009 0.000 1.167 79 S CA -0.535 57.636 58.200 -0.048 0.000 0.847 79 S CB 2.133 65.253 63.200 -0.133 0.000 1.216 79 S HN 0.566 nan 8.310 nan 0.000 0.532 80 Y N -0.861 119.386 120.300 -0.088 0.000 2.521 80 Y HA 0.729 5.278 4.550 -0.001 0.000 0.332 80 Y C -1.198 174.639 175.900 -0.105 0.000 1.121 80 Y CA -0.979 57.037 58.100 -0.140 0.000 1.037 80 Y CB 0.753 39.114 38.460 -0.165 0.000 1.330 80 Y HN 1.012 nan 8.280 nan 0.000 0.452 81 Q N 3.887 123.692 119.800 0.009 0.000 2.423 81 Q HA 0.601 4.940 4.340 -0.001 0.000 0.278 81 Q C -1.551 174.450 176.000 0.002 0.000 1.097 81 Q CA -1.261 54.542 55.803 0.000 0.000 0.809 81 Q CB 3.167 31.865 28.738 -0.067 0.000 1.391 81 Q HN 0.942 nan 8.270 nan 0.000 0.428 82 M N 2.561 122.169 119.600 0.014 0.000 2.108 82 M HA 0.257 4.736 4.480 -0.001 0.000 0.354 82 M C -1.287 174.980 176.300 -0.055 0.000 1.229 82 M CA -0.084 55.198 55.300 -0.029 0.000 1.081 82 M CB 1.088 33.682 32.600 -0.010 0.000 1.606 82 M HN 0.825 nan 8.290 nan 0.000 0.467 83 Q N 4.601 124.349 119.800 -0.086 0.000 2.320 83 Q HA 0.478 4.817 4.340 -0.001 0.000 0.268 83 Q C 0.507 176.435 176.000 -0.120 0.000 1.023 83 Q CA 0.288 56.042 55.803 -0.082 0.000 0.744 83 Q CB 1.569 30.268 28.738 -0.065 0.000 1.246 83 Q HN 1.066 nan 8.270 nan 0.000 0.462 84 G N 2.219 110.955 108.800 -0.106 0.000 2.690 84 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.334 84 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.334 84 G C 0.562 175.357 174.900 -0.175 0.000 1.250 84 G CA 0.691 45.718 45.100 -0.121 0.000 0.994 84 G HN 0.728 nan 8.290 nan 0.000 0.549 85 C N 2.471 121.637 119.300 -0.224 0.000 2.780 85 C HA 0.486 4.946 4.460 -0.001 0.000 0.287 85 C C 0.892 175.684 174.990 -0.329 0.000 1.288 85 C CA 0.446 59.292 59.018 -0.286 0.000 1.713 85 C CB -1.698 25.894 27.740 -0.247 0.000 1.955 85 C HN 0.730 nan 8.230 nan 0.000 0.613 86 Q N 0.187 119.814 119.800 -0.289 0.000 2.351 86 Q HA 0.712 5.051 4.340 -0.001 0.000 0.273 86 Q C -1.240 174.641 176.000 -0.199 0.000 1.077 86 Q CA -0.657 54.990 55.803 -0.261 0.000 0.843 86 Q CB 1.319 29.907 28.738 -0.250 0.000 1.367 86 Q HN 0.327 nan 8.270 nan 0.000 0.449 87 L N 1.599 122.706 121.223 -0.193 0.000 2.307 87 L HA 0.479 4.818 4.340 -0.001 0.000 0.282 87 L C -0.767 175.965 176.870 -0.230 0.000 1.051 87 L CA -1.152 53.581 54.840 -0.179 0.000 0.804 87 L CB 1.819 43.761 42.059 -0.195 0.000 1.197 87 L HN 0.503 nan 8.230 nan 0.000 0.431 88 V N 5.112 124.884 119.914 -0.237 0.000 2.304 88 V HA 0.323 4.442 4.120 -0.001 0.000 0.278 88 V C -0.104 175.820 176.094 -0.283 0.000 1.018 88 V CA -0.433 61.641 62.300 -0.377 0.000 0.814 88 V CB 1.282 32.880 31.823 -0.375 0.000 1.021 88 V HN 0.470 nan 8.190 nan 0.000 0.440 89 L N 3.793 124.821 121.223 -0.325 0.000 2.275 89 L HA 0.518 4.857 4.340 -0.001 0.000 0.288 89 L C 0.708 177.458 176.870 -0.201 0.000 1.046 89 L CA 0.014 54.696 54.840 -0.264 0.000 0.805 89 L CB 1.278 43.090 42.059 -0.411 0.000 1.193 89 L HN 0.440 nan 8.230 nan 0.000 0.426 90 T N 3.160 117.641 114.554 -0.122 0.000 2.832 90 T HA 0.432 4.781 4.350 -0.001 0.000 0.296 90 T C 0.191 174.858 174.700 -0.054 0.000 0.968 90 T CA -0.473 61.587 62.100 -0.067 0.000 1.107 90 T CB 1.036 69.878 68.868 -0.044 0.000 0.916 90 T HN 0.443 nan 8.240 nan 0.000 0.517 91 V N 1.078 120.981 119.914 -0.018 0.000 3.096 91 V HA 0.637 4.757 4.120 -0.001 0.000 0.319 91 V C 1.287 177.405 176.094 0.040 0.000 1.103 91 V CA -0.387 61.900 62.300 -0.022 0.000 1.016 91 V CB 1.498 33.257 31.823 -0.107 0.000 1.090 91 V HN 0.838 nan 8.190 nan 0.000 0.449 92 S N 1.569 117.288 115.700 0.032 0.000 2.387 92 S HA 0.050 4.519 4.470 -0.001 0.000 0.226 92 S C 0.883 175.539 174.600 0.094 0.000 1.026 92 S CA 0.775 59.007 58.200 0.053 0.000 0.972 92 S CB -0.463 62.759 63.200 0.037 0.000 0.814 92 S HN 0.838 nan 8.310 nan 0.000 0.477 93 L N 3.155 124.459 121.223 0.136 0.000 2.325 93 L HA 0.441 4.781 4.340 -0.001 0.000 0.284 93 L C -0.005 177.093 176.870 0.379 0.000 1.089 93 L CA -0.338 54.639 54.840 0.228 0.000 0.836 93 L CB 0.405 42.618 42.059 0.258 0.000 1.184 93 L HN 0.345 nan 8.230 nan 0.000 0.444 94 Q N 4.420 124.344 119.800 0.208 0.000 2.286 94 Q HA -0.034 4.306 4.340 -0.001 0.000 0.290 94 Q C 0.020 175.979 176.000 -0.068 0.000 1.049 94 Q CA 0.880 56.742 55.803 0.099 0.000 0.923 94 Q CB 0.171 28.921 28.738 0.021 0.000 1.183 94 Q HN 0.724 nan 8.270 nan 0.000 0.383 95 N N 6.081 124.500 118.700 -0.470 0.000 2.405 95 N HA 0.077 4.817 4.740 -0.001 0.000 0.260 95 N C -1.642 173.532 175.510 -0.560 0.000 1.152 95 N CA -1.416 50.982 53.050 -1.087 0.000 0.948 95 N CB 0.775 38.023 38.487 -2.065 0.000 1.111 95 N HN 0.555 nan 8.380 nan 0.000 0.485 96 P HA -0.168 nan 4.420 nan 0.000 0.219 96 P C -0.160 176.795 177.300 -0.575 0.000 1.146 96 P CA 1.423 64.242 63.100 -0.470 0.000 0.808 96 P CB -0.045 31.336 31.700 -0.532 0.000 0.779 97 Y N -0.385 119.777 120.300 -0.231 0.000 2.683 97 Y HA 0.188 4.737 4.550 -0.001 0.000 0.297 97 Y C 0.744 176.536 175.900 -0.181 0.000 1.147 97 Y CA -0.356 57.645 58.100 -0.166 0.000 1.274 97 Y CB -0.925 37.461 38.460 -0.123 0.000 1.143 97 Y HN -0.233 nan 8.280 nan 0.000 0.527 98 T N 5.004 119.475 114.554 -0.137 0.000 2.736 98 T HA 0.034 4.384 4.350 -0.001 0.000 0.275 98 T C -1.932 172.773 174.700 0.007 0.000 0.962 98 T CA -0.963 61.076 62.100 -0.101 0.000 1.214 98 T CB 0.012 68.812 68.868 -0.112 0.000 0.904 98 T HN 0.152 nan 8.240 nan 0.000 0.529 99 P HA 0.127 nan 4.420 nan 0.000 0.271 99 P C -0.037 177.346 177.300 0.138 0.000 1.244 99 P CA -0.631 62.508 63.100 0.066 0.000 0.793 99 P CB 0.713 32.441 31.700 0.046 0.000 0.984 100 K N 1.420 121.856 120.400 0.059 0.000 2.412 100 K HA 0.152 4.472 4.320 -0.001 0.000 0.281 100 K C -0.801 175.827 176.600 0.048 0.000 1.027 100 K CA -0.079 56.213 56.287 0.008 0.000 0.989 100 K CB -0.159 32.312 32.500 -0.047 0.000 0.935 100 K HN 0.550 nan 8.250 nan 0.000 0.475 101 Y N -0.518 119.704 120.300 -0.129 0.000 2.609 101 Y HA 0.511 5.060 4.550 -0.001 0.000 0.336 101 Y C -1.015 174.753 175.900 -0.220 0.000 1.129 101 Y CA -0.947 57.052 58.100 -0.169 0.000 1.040 101 Y CB 1.145 39.559 38.460 -0.075 0.000 1.310 101 Y HN 0.697 nan 8.280 nan 0.000 0.460 102 T N -1.230 113.242 114.554 -0.136 0.000 2.858 102 T HA 0.743 5.092 4.350 -0.001 0.000 0.285 102 T C -1.471 173.246 174.700 0.028 0.000 1.052 102 T CA -0.715 61.257 62.100 -0.213 0.000 1.009 102 T CB 1.640 70.427 68.868 -0.136 0.000 1.241 102 T HN 0.435 nan 8.240 nan 0.000 0.542 103 F N 0.128 120.160 119.950 0.136 0.000 2.443 103 F HA 0.835 5.362 4.527 -0.001 0.000 0.335 103 F C 0.905 176.770 175.800 0.109 0.000 1.104 103 F CA -0.594 57.493 58.000 0.146 0.000 1.013 103 F CB 1.742 40.829 39.000 0.145 0.000 1.136 103 F HN 1.142 nan 8.300 nan 0.000 0.470 104 G N 1.641 110.645 108.800 0.340 0.000 2.911 104 G HA2 0.392 4.352 3.960 -0.001 0.000 0.299 104 G HA3 0.392 4.352 3.960 -0.001 0.000 0.299 104 G C -1.849 173.174 174.900 0.205 0.000 1.283 104 G CA -0.800 44.430 45.100 0.216 0.000 0.805 104 G HN 0.500 nan 8.290 nan 0.000 0.548 105 N N -0.796 118.012 118.700 0.179 0.000 2.369 105 N HA 0.449 5.188 4.740 -0.001 0.000 0.287 105 N C -1.751 173.910 175.510 0.252 0.000 1.067 105 N CA -0.244 52.943 53.050 0.227 0.000 0.888 105 N CB 3.044 41.614 38.487 0.138 0.000 1.616 105 N HN 0.294 nan 8.380 nan 0.000 0.482 106 V N 3.002 123.124 119.914 0.346 0.000 2.532 106 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 106 V C -0.258 176.038 176.094 0.336 0.000 1.041 106 V CA -0.370 62.065 62.300 0.225 0.000 0.926 106 V CB 1.552 33.395 31.823 0.033 0.000 0.992 106 V HN 0.510 nan 8.190 nan 0.000 0.457 107 K N 4.957 125.501 120.400 0.240 0.000 2.166 107 K HA 0.510 4.829 4.320 -0.001 0.000 0.245 107 K C -2.698 173.964 176.600 0.103 0.000 0.967 107 K CA -2.032 54.392 56.287 0.229 0.000 0.863 107 K CB 1.189 33.791 32.500 0.170 0.000 1.107 107 K HN 0.326 nan 8.250 nan 0.000 0.436 108 P HA -0.106 nan 4.420 nan 0.000 0.260 108 P C 0.704 178.001 177.300 -0.006 0.000 1.172 108 P CA 1.312 64.356 63.100 -0.092 0.000 0.760 108 P CB 0.163 31.760 31.700 -0.171 0.000 0.773 109 G N 2.342 111.144 108.800 0.004 0.000 2.279 109 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.223 109 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.223 109 G C 0.055 174.984 174.900 0.047 0.000 1.015 109 G CA -0.356 44.759 45.100 0.025 0.000 0.621 109 G HN 0.545 nan 8.290 nan 0.000 0.506 110 E N 1.915 122.159 120.200 0.072 0.000 2.392 110 E HA 0.458 4.808 4.350 -0.001 0.000 0.264 110 E C 0.798 177.466 176.600 0.112 0.000 1.024 110 E CA 0.720 57.181 56.400 0.101 0.000 0.903 110 E CB 0.676 30.451 29.700 0.125 0.000 0.963 110 E HN 0.510 nan 8.360 nan 0.000 0.432 111 T N -0.197 114.406 114.554 0.082 0.000 2.950 111 T HA 0.745 5.094 4.350 -0.001 0.000 0.288 111 T C -0.484 174.246 174.700 0.050 0.000 1.035 111 T CA -0.876 61.173 62.100 -0.086 0.000 1.028 111 T CB 0.769 69.529 68.868 -0.180 0.000 1.109 111 T HN 0.468 nan 8.240 nan 0.000 0.514 112 F N -2.445 117.296 119.950 -0.347 0.000 2.858 112 F HA 0.681 5.207 4.527 -0.001 0.000 0.319 112 F C -1.021 174.539 175.800 -0.401 0.000 1.166 112 F CA -1.261 56.563 58.000 -0.293 0.000 0.899 112 F CB 0.767 39.660 39.000 -0.177 0.000 1.332 112 F HN 0.602 nan 8.300 nan 0.000 0.461 113 T N 1.822 116.198 114.554 -0.296 0.000 2.875 113 T HA 0.642 4.991 4.350 -0.001 0.000 0.284 113 T C -0.727 173.737 174.700 -0.394 0.000 0.995 113 T CA -0.527 61.265 62.100 -0.514 0.000 1.060 113 T CB 1.663 70.048 68.868 -0.806 0.000 0.967 113 T HN 0.557 nan 8.240 nan 0.000 0.476 114 V N 3.716 123.331 119.914 -0.499 0.000 2.513 114 V HA 0.488 4.607 4.120 -0.001 0.000 0.299 114 V C -0.534 175.406 176.094 -0.258 0.000 1.035 114 V CA -0.880 61.193 62.300 -0.378 0.000 0.889 114 V CB 1.688 32.966 31.823 -0.908 0.000 0.988 114 V HN 0.654 nan 8.190 nan 0.000 0.440 115 L N 5.087 126.367 121.223 0.095 0.000 2.295 115 L HA 0.802 5.141 4.340 -0.001 0.000 0.281 115 L C 0.354 177.314 176.870 0.150 0.000 1.018 115 L CA -0.153 54.777 54.840 0.150 0.000 0.841 115 L CB 0.810 43.040 42.059 0.285 0.000 1.218 115 L HN 0.739 nan 8.230 nan 0.000 0.424 116 A N 4.445 127.345 122.820 0.133 0.000 2.366 116 A HA 0.836 5.155 4.320 -0.001 0.000 0.272 116 A C -0.043 177.621 177.584 0.132 0.000 1.135 116 A CA 0.248 52.408 52.037 0.204 0.000 0.804 116 A CB 0.304 19.497 19.000 0.321 0.000 1.064 116 A HN 1.045 nan 8.150 nan 0.000 0.499 117 A N 1.788 124.592 122.820 -0.027 0.000 2.479 117 A HA 0.849 5.168 4.320 -0.001 0.000 0.296 117 A C -1.537 175.852 177.584 -0.325 0.000 1.121 117 A CA -0.478 51.546 52.037 -0.021 0.000 0.743 117 A CB 1.097 20.120 19.000 0.038 0.000 1.323 117 A HN 0.860 nan 8.150 nan 0.000 0.415 118 Y N 0.710 121.087 120.300 0.129 0.000 2.362 118 Y HA 0.398 4.947 4.550 -0.001 0.000 0.326 118 Y C 0.622 176.575 175.900 0.089 0.000 1.083 118 Y CA -0.605 57.564 58.100 0.115 0.000 1.073 118 Y CB 1.875 40.401 38.460 0.110 0.000 1.211 118 Y HN 0.876 nan 8.280 nan 0.000 0.433 119 N N 2.383 121.186 118.700 0.171 0.000 2.741 119 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 119 N C 0.909 176.473 175.510 0.092 0.000 1.115 119 N CA 1.417 54.541 53.050 0.125 0.000 0.724 119 N CB -0.697 37.873 38.487 0.138 0.000 1.090 119 N HN 1.343 nan 8.380 nan 0.000 0.558 120 G N 0.068 108.915 108.800 0.077 0.000 2.176 120 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.253 120 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.253 120 G C -0.011 174.935 174.900 0.078 0.000 0.979 120 G CA 0.673 45.811 45.100 0.064 0.000 0.641 120 G HN 0.620 nan 8.290 nan 0.000 0.530 121 R N 1.093 121.653 120.500 0.100 0.000 2.275 121 R HA 0.538 4.877 4.340 -0.001 0.000 0.326 121 R C -2.666 173.711 176.300 0.128 0.000 0.973 121 R CA -2.051 54.111 56.100 0.105 0.000 0.854 121 R CB 1.354 31.718 30.300 0.107 0.000 1.156 121 R HN 0.046 nan 8.270 nan 0.000 0.487 122 P HA 0.000 nan 4.420 nan 0.000 0.266 122 P C -0.563 176.827 177.300 0.150 0.000 1.195 122 P CA 0.099 63.275 63.100 0.127 0.000 0.768 122 P CB 1.169 32.931 31.700 0.103 0.000 0.838 123 Q N 1.253 121.169 119.800 0.193 0.000 2.534 123 Q HA 0.378 4.717 4.340 -0.001 0.000 0.252 123 Q C 0.630 176.733 176.000 0.171 0.000 0.850 123 Q CA 0.881 56.807 55.803 0.204 0.000 0.974 123 Q CB 0.657 29.588 28.738 0.323 0.000 1.205 123 Q HN 0.640 nan 8.270 nan 0.000 0.593 124 G N -1.109 107.804 108.800 0.188 0.000 2.489 124 G HA2 0.694 4.654 3.960 -0.001 0.000 0.305 124 G HA3 0.694 4.654 3.960 -0.001 0.000 0.305 124 G C -1.831 173.168 174.900 0.165 0.000 1.311 124 G CA -0.195 45.001 45.100 0.159 0.000 0.813 124 G HN 0.248 nan 8.290 nan 0.000 0.480 125 A N -1.072 121.838 122.820 0.150 0.000 2.556 125 A HA 1.009 5.329 4.320 -0.001 0.000 0.294 125 A C -1.216 176.439 177.584 0.119 0.000 1.091 125 A CA -0.587 51.485 52.037 0.059 0.000 0.704 125 A CB 1.401 20.435 19.000 0.056 0.000 1.300 125 A HN 2.074 nan 8.150 nan 0.000 0.406 126 F N -0.855 119.060 119.950 -0.057 0.000 2.668 126 F HA 0.660 5.186 4.527 -0.001 0.000 0.309 126 F C -0.651 175.082 175.800 -0.111 0.000 1.117 126 F CA -0.810 57.138 58.000 -0.087 0.000 0.951 126 F CB 1.238 40.151 39.000 -0.145 0.000 1.323 126 F HN 0.772 nan 8.300 nan 0.000 0.451 127 H N 2.127 121.196 119.070 -0.001 0.000 2.489 127 H HA 0.739 5.294 4.556 -0.001 0.000 0.322 127 H C -1.288 173.950 175.328 -0.151 0.000 1.091 127 H CA -0.358 55.603 56.048 -0.146 0.000 1.291 127 H CB 1.729 31.436 29.762 -0.093 0.000 1.436 127 H HN 0.888 nan 8.280 nan 0.000 0.480 128 V N 2.338 121.806 119.914 -0.744 0.000 3.102 128 V HA 0.619 4.738 4.120 -0.001 0.000 0.312 128 V C -0.560 175.079 176.094 -0.758 0.000 1.135 128 V CA -0.835 61.088 62.300 -0.628 0.000 1.022 128 V CB 1.914 33.339 31.823 -0.662 0.000 1.056 128 V HN 0.786 nan 8.190 nan 0.000 0.436 129 T N 3.666 117.976 114.554 -0.408 0.000 2.792 129 T HA 0.547 4.896 4.350 -0.001 0.000 0.280 129 T C -0.358 174.256 174.700 -0.144 0.000 0.990 129 T CA -0.229 61.732 62.100 -0.232 0.000 0.960 129 T CB 1.276 70.082 68.868 -0.104 0.000 0.939 129 T HN 0.942 nan 8.240 nan 0.000 0.439 130 M N 4.302 123.887 119.600 -0.025 0.000 2.217 130 M HA 0.242 4.721 4.480 -0.001 0.000 0.352 130 M C 0.137 176.421 176.300 -0.027 0.000 1.376 130 M CA -0.050 55.268 55.300 0.031 0.000 1.107 130 M CB -0.089 32.570 32.600 0.098 0.000 1.723 130 M HN 0.428 nan 8.290 nan 0.000 0.461 131 R N 2.930 123.414 120.500 -0.027 0.000 2.549 131 R HA 0.358 4.697 4.340 -0.001 0.000 0.267 131 R C 1.149 177.378 176.300 -0.119 0.000 1.045 131 R CA -0.523 55.552 56.100 -0.042 0.000 1.115 131 R CB 0.430 30.726 30.300 -0.006 0.000 1.121 131 R HN 0.826 nan 8.270 nan 0.000 0.543 132 S N 0.907 116.561 115.700 -0.076 0.000 2.400 132 S HA -0.180 4.289 4.470 -0.001 0.000 0.234 132 S C 1.611 176.159 174.600 -0.087 0.000 1.049 132 S CA 2.285 60.433 58.200 -0.087 0.000 1.039 132 S CB -0.178 63.100 63.200 0.130 0.000 0.856 132 S HN 0.740 nan 8.310 nan 0.000 0.465 133 S N -0.558 115.174 115.700 0.054 0.000 2.607 133 S HA 0.109 4.579 4.470 -0.001 0.000 0.224 133 S C 0.275 175.131 174.600 0.427 0.000 0.969 133 S CA -0.088 58.245 58.200 0.222 0.000 0.927 133 S CB -0.732 62.603 63.200 0.226 0.000 0.772 133 S HN 0.572 nan 8.310 nan 0.000 0.533 134 Y N 1.831 122.298 120.300 0.279 0.000 3.389 134 Y HA -0.274 4.275 4.550 -0.002 0.000 0.213 134 Y C 0.737 176.868 175.900 0.385 0.000 1.272 134 Y CA 0.614 58.919 58.100 0.342 0.000 1.444 134 Y CB -2.287 36.430 38.460 0.427 0.000 1.445 134 Y HN 0.652 nan 8.280 nan 0.000 0.583 135 T N -1.580 113.166 114.554 0.320 0.000 2.901 135 T HA 0.886 5.236 4.350 -0.001 0.000 0.293 135 T C -0.214 174.571 174.700 0.142 0.000 1.084 135 T CA -0.449 61.783 62.100 0.220 0.000 1.008 135 T CB 2.724 71.646 68.868 0.090 0.000 1.170 135 T HN 0.514 nan 8.240 nan 0.000 0.509 136 I N -1.903 118.759 120.570 0.154 0.000 3.002 136 I HA 0.661 4.830 4.170 -0.001 0.000 0.310 136 I C -0.842 175.344 176.117 0.115 0.000 1.087 136 I CA -1.522 59.821 61.300 0.073 0.000 1.017 136 I CB 2.275 40.263 38.000 -0.019 0.000 1.226 136 I HN 0.512 nan 8.210 nan 0.000 0.443 137 K N 2.965 123.392 120.400 0.046 0.000 2.231 137 K HA 0.483 4.802 4.320 -0.001 0.000 0.255 137 K C 0.003 176.632 176.600 0.048 0.000 1.108 137 K CA -0.266 56.040 56.287 0.032 0.000 0.997 137 K CB 1.092 33.566 32.500 -0.044 0.000 1.549 137 K HN 0.878 nan 8.250 nan 0.000 0.419 138 G N 0.013 108.986 108.800 0.287 0.000 2.938 138 G HA2 0.308 4.267 3.960 -0.001 0.000 0.258 138 G HA3 0.308 4.267 3.960 -0.001 0.000 0.258 138 G C -1.047 173.524 174.900 -0.548 0.000 1.356 138 G CA -0.487 44.462 45.100 -0.252 0.000 1.052 138 G HN 0.278 nan 8.290 nan 0.000 0.550 139 S N -0.567 114.329 115.700 -1.340 0.000 2.745 139 S HA 0.677 5.147 4.470 -0.001 0.000 0.283 139 S C -1.804 172.363 174.600 -0.722 0.000 1.170 139 S CA -0.633 57.077 58.200 -0.817 0.000 1.119 139 S CB -0.203 62.505 63.200 -0.819 0.000 1.035 139 S HN 0.299 nan 8.310 nan 0.000 0.483 140 F N 4.392 124.265 119.950 -0.128 0.000 2.557 140 F HA 0.568 5.094 4.527 -0.002 0.000 0.316 140 F C -0.203 175.706 175.800 0.182 0.000 1.141 140 F CA -0.770 57.224 58.000 -0.009 0.000 0.922 140 F CB 1.538 40.348 39.000 -0.317 0.000 1.194 140 F HN 0.364 nan 8.300 nan 0.000 0.443 141 L N 0.815 122.372 121.223 0.557 0.000 2.335 141 L HA 0.619 4.958 4.340 -0.001 0.000 0.268 141 L C -0.259 176.902 176.870 0.485 0.000 1.016 141 L CA -1.128 53.956 54.840 0.406 0.000 0.805 141 L CB 1.061 43.235 42.059 0.193 0.000 1.311 141 L HN 0.502 nan 8.230 nan 0.000 0.456 142 C N 1.611 121.099 119.300 0.313 0.000 2.563 142 C HA 0.319 4.778 4.460 -0.001 0.000 0.411 142 C C 1.461 176.675 174.990 0.373 0.000 1.386 142 C CA 1.017 60.196 59.018 0.269 0.000 1.703 142 C CB -0.990 26.852 27.740 0.170 0.000 2.596 142 C HN 1.117 nan 8.230 nan 0.000 0.605 143 G N 2.308 111.288 108.800 0.299 0.000 2.176 143 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.232 143 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.232 143 G C 0.904 175.877 174.900 0.122 0.000 0.986 143 G CA 0.592 45.869 45.100 0.294 0.000 0.643 143 G HN 1.095 nan 8.290 nan 0.000 0.522 144 S N -1.028 114.721 115.700 0.081 0.000 2.527 144 S HA 0.248 4.717 4.470 -0.001 0.000 0.222 144 S C 1.338 175.924 174.600 -0.024 0.000 0.985 144 S CA 0.616 58.693 58.200 -0.205 0.000 0.921 144 S CB -0.184 63.056 63.200 0.067 0.000 0.772 144 S HN 0.835 nan 8.310 nan 0.000 0.529 145 C N 2.401 121.712 119.300 0.019 0.000 2.657 145 C HA 0.565 5.024 4.460 -0.001 0.000 0.420 145 C C 1.942 176.883 174.990 -0.082 0.000 1.323 145 C CA 0.560 59.538 59.018 -0.067 0.000 1.894 145 C CB -0.573 27.146 27.740 -0.035 0.000 2.681 145 C HN 0.909 nan 8.230 nan 0.000 0.613 146 G N 2.713 111.438 108.800 -0.124 0.000 2.176 146 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 146 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 146 G C 0.249 175.156 174.900 0.012 0.000 0.979 146 G CA 0.269 45.314 45.100 -0.091 0.000 0.641 146 G HN 0.797 nan 8.290 nan 0.000 0.530 147 S N -0.074 115.661 115.700 0.059 0.000 2.558 147 S HA 0.422 4.891 4.470 -0.001 0.000 0.288 147 S C 0.720 175.484 174.600 0.272 0.000 1.318 147 S CA 0.313 58.611 58.200 0.163 0.000 1.056 147 S CB 1.584 64.930 63.200 0.243 0.000 0.853 147 S HN 1.636 nan 8.310 nan 0.000 0.505 148 V N 1.038 121.150 119.914 0.331 0.000 2.547 148 V HA 0.969 5.088 4.120 -0.001 0.000 0.299 148 V C 0.394 176.836 176.094 0.580 0.000 1.040 148 V CA -0.666 61.915 62.300 0.468 0.000 0.913 148 V CB 1.284 33.357 31.823 0.417 0.000 0.992 148 V HN 0.807 nan 8.190 nan 0.000 0.449 149 G N 3.737 112.945 108.800 0.680 0.000 2.400 149 G HA2 0.764 4.723 3.960 -0.001 0.000 0.333 149 G HA3 0.764 4.723 3.960 -0.001 0.000 0.333 149 G C -1.297 173.910 174.900 0.512 0.000 1.143 149 G CA -0.574 44.899 45.100 0.621 0.000 0.914 149 G HN 1.728 nan 8.290 nan 0.000 0.480 150 Y N -1.120 119.351 120.300 0.286 0.000 2.592 150 Y HA 0.700 5.249 4.550 -0.001 0.000 0.334 150 Y C -1.684 174.260 175.900 0.074 0.000 1.136 150 Y CA -1.552 56.594 58.100 0.077 0.000 1.042 150 Y CB 1.426 39.866 38.460 -0.033 0.000 1.325 150 Y HN 0.706 nan 8.280 nan 0.000 0.457 151 V N 4.272 124.254 119.914 0.113 0.000 2.823 151 V HA 0.582 4.701 4.120 -0.001 0.000 0.312 151 V C -1.329 174.830 176.094 0.108 0.000 1.072 151 V CA -1.157 61.188 62.300 0.076 0.000 0.937 151 V CB 1.977 33.841 31.823 0.069 0.000 1.013 151 V HN 0.877 nan 8.190 nan 0.000 0.430 152 L N 5.583 126.872 121.223 0.111 0.000 2.255 152 L HA 0.494 4.834 4.340 -0.001 0.000 0.289 152 L C -0.297 176.600 176.870 0.047 0.000 1.046 152 L CA -0.175 54.715 54.840 0.082 0.000 0.816 152 L CB 1.503 43.626 42.059 0.107 0.000 1.197 152 L HN 0.724 nan 8.230 nan 0.000 0.427 153 T N 1.986 116.553 114.554 0.021 0.000 3.060 153 T HA 0.567 4.916 4.350 -0.001 0.000 0.367 153 T C 0.670 175.374 174.700 0.006 0.000 1.229 153 T CA 0.046 62.157 62.100 0.018 0.000 1.104 153 T CB 1.446 70.322 68.868 0.012 0.000 1.083 153 T HN 0.988 nan 8.240 nan 0.000 0.524 154 G N 3.991 112.798 108.800 0.013 0.000 2.523 154 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.271 154 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.271 154 G C 0.397 175.297 174.900 0.000 0.000 1.146 154 G CA 0.148 45.252 45.100 0.006 0.000 0.961 154 G HN 0.713 nan 8.290 nan 0.000 0.549 155 D N 0.797 121.191 120.400 -0.010 0.000 2.319 155 D HA 0.331 4.971 4.640 -0.001 0.000 0.230 155 D C 0.780 177.065 176.300 -0.025 0.000 1.094 155 D CA 1.027 55.018 54.000 -0.014 0.000 0.856 155 D CB 0.600 41.390 40.800 -0.017 0.000 0.915 155 D HN 0.497 nan 8.370 nan 0.000 0.517 156 S N -0.085 115.597 115.700 -0.030 0.000 2.542 156 S HA 0.467 4.936 4.470 -0.001 0.000 0.293 156 S C -0.945 173.613 174.600 -0.069 0.000 1.089 156 S CA -0.661 57.510 58.200 -0.050 0.000 0.961 156 S CB 1.988 65.153 63.200 -0.059 0.000 1.062 156 S HN -0.021 nan 8.310 nan 0.000 0.483 157 V N 4.586 124.426 119.914 -0.123 0.000 2.350 157 V HA 0.462 4.581 4.120 -0.001 0.000 0.276 157 V C 0.167 176.068 176.094 -0.321 0.000 1.028 157 V CA -0.642 61.490 62.300 -0.279 0.000 0.860 157 V CB 1.144 32.631 31.823 -0.560 0.000 0.990 157 V HN 0.778 nan 8.190 nan 0.000 0.453 158 K N 4.966 125.231 120.400 -0.225 0.000 2.266 158 K HA 0.434 4.753 4.320 -0.001 0.000 0.274 158 K C -0.976 175.547 176.600 -0.128 0.000 1.090 158 K CA -0.498 55.724 56.287 -0.107 0.000 0.925 158 K CB 0.314 32.811 32.500 -0.006 0.000 1.225 158 K HN 0.453 nan 8.250 nan 0.000 0.458 159 F N 2.981 123.006 119.950 0.125 0.000 2.443 159 F HA 0.082 4.609 4.527 -0.001 0.000 0.353 159 F C 1.184 177.111 175.800 0.212 0.000 1.101 159 F CA -0.185 57.856 58.000 0.068 0.000 1.226 159 F CB 1.225 40.026 39.000 -0.332 0.000 1.140 159 F HN 0.228 nan 8.300 nan 0.000 0.557 160 V N 2.011 122.215 119.914 0.483 0.000 3.157 160 V HA 0.131 4.251 4.120 -0.001 0.000 0.253 160 V C -1.381 174.907 176.094 0.323 0.000 1.637 160 V CA -0.206 62.259 62.300 0.276 0.000 1.058 160 V CB 0.282 32.071 31.823 -0.055 0.000 0.917 160 V HN 0.673 nan 8.190 nan 0.000 0.417 161 Y N 0.475 120.918 120.300 0.238 0.000 2.513 161 Y HA 0.717 5.266 4.550 -0.002 0.000 0.340 161 Y C -0.934 175.061 175.900 0.159 0.000 1.055 161 Y CA -0.977 57.212 58.100 0.148 0.000 1.020 161 Y CB 2.035 40.533 38.460 0.062 0.000 1.301 161 Y HN 0.087 nan 8.280 nan 0.000 0.453 162 M N 6.114 125.381 119.600 -0.555 0.000 2.204 162 M HA 0.308 4.787 4.480 -0.001 0.000 0.293 162 M C -1.928 173.954 176.300 -0.697 0.000 0.994 162 M CA -0.750 54.251 55.300 -0.498 0.000 0.925 162 M CB 1.053 33.162 32.600 -0.817 0.000 1.577 162 M HN 0.987 nan 8.290 nan 0.000 0.439 163 H N 3.988 122.790 119.070 -0.448 0.000 2.803 163 H HA 0.240 4.795 4.556 -0.001 0.000 0.330 163 H C -0.102 175.009 175.328 -0.362 0.000 1.057 163 H CA 1.126 56.885 56.048 -0.481 0.000 1.458 163 H CB 0.883 30.394 29.762 -0.420 0.000 1.470 163 H HN 0.776 nan 8.280 nan 0.000 0.560 164 Q N 3.365 122.563 119.800 -1.004 0.000 2.360 164 Q HA 0.172 4.511 4.340 -0.001 0.000 0.261 164 Q C -0.805 174.995 176.000 -0.333 0.000 0.802 164 Q CA -0.239 55.239 55.803 -0.541 0.000 0.983 164 Q CB 1.277 29.936 28.738 -0.131 0.000 1.211 164 Q HN 0.363 nan 8.270 nan 0.000 0.523 165 L N 1.400 122.505 121.223 -0.196 0.000 2.431 165 L HA 0.381 4.720 4.340 -0.001 0.000 0.266 165 L C -1.527 175.473 176.870 0.216 0.000 0.978 165 L CA -0.434 54.434 54.840 0.047 0.000 0.822 165 L CB 2.371 44.492 42.059 0.104 0.000 1.310 165 L HN 0.036 nan 8.230 nan 0.000 0.409 166 E N 4.417 124.743 120.200 0.209 0.000 2.113 166 E HA 0.433 4.782 4.350 -0.001 0.000 0.273 166 E C -1.201 175.432 176.600 0.054 0.000 0.924 166 E CA -0.777 55.776 56.400 0.255 0.000 0.764 166 E CB 0.958 30.870 29.700 0.353 0.000 1.104 166 E HN 0.443 nan 8.360 nan 0.000 0.406 167 L N 3.458 124.656 121.223 -0.042 0.000 2.452 167 L HA 0.027 4.366 4.340 -0.001 0.000 0.267 167 L C 1.939 178.779 176.870 -0.050 0.000 1.188 167 L CA 0.558 55.349 54.840 -0.080 0.000 0.821 167 L CB 0.754 42.720 42.059 -0.155 0.000 1.102 167 L HN 0.876 nan 8.230 nan 0.000 0.470 168 S N 0.355 116.037 115.700 -0.030 0.000 2.441 168 S HA -0.222 4.247 4.470 -0.001 0.000 0.242 168 S C 1.385 175.968 174.600 -0.028 0.000 1.018 168 S CA 1.665 59.854 58.200 -0.018 0.000 0.988 168 S CB -0.789 62.407 63.200 -0.007 0.000 0.778 168 S HN 0.826 nan 8.310 nan 0.000 0.498 169 T N -2.736 111.793 114.554 -0.042 0.000 3.160 169 T HA 0.453 4.802 4.350 -0.001 0.000 0.257 169 T C 1.689 176.344 174.700 -0.074 0.000 1.147 169 T CA 0.694 62.764 62.100 -0.050 0.000 1.064 169 T CB -0.528 68.312 68.868 -0.047 0.000 0.949 169 T HN 1.289 nan 8.240 nan 0.000 0.526 170 G N 0.772 109.515 108.800 -0.095 0.000 2.176 170 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 170 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 170 G C 0.408 175.120 174.900 -0.315 0.000 0.979 170 G CA 0.076 45.092 45.100 -0.140 0.000 0.641 170 G HN 1.160 nan 8.290 nan 0.000 0.530 171 C N -0.295 118.820 119.300 -0.308 0.000 2.354 171 C HA 0.974 5.434 4.460 -0.001 0.000 0.381 171 C C 0.409 175.109 174.990 -0.483 0.000 1.240 171 C CA -1.484 57.296 59.018 -0.396 0.000 2.089 171 C CB 1.126 28.775 27.740 -0.152 0.000 2.234 171 C HN 0.453 nan 8.230 nan 0.000 0.544 172 H N -0.763 118.405 119.070 0.164 0.000 2.731 172 H HA 0.796 5.352 4.556 -0.001 0.000 0.368 172 H C -0.216 175.306 175.328 0.323 0.000 1.168 172 H CA 0.016 56.246 56.048 0.303 0.000 1.181 172 H CB 1.990 32.049 29.762 0.495 0.000 1.743 172 H HN 0.933 nan 8.280 nan 0.000 0.547 173 T N -0.290 114.590 114.554 0.543 0.000 2.762 173 T HA 0.631 4.980 4.350 -0.001 0.000 0.301 173 T C -0.576 174.453 174.700 0.547 0.000 1.299 173 T CA 0.060 62.519 62.100 0.599 0.000 1.005 173 T CB 2.014 71.097 68.868 0.360 0.000 1.377 173 T HN 0.909 nan 8.240 nan 0.000 0.504 174 G N 0.451 109.524 108.800 0.454 0.000 2.494 174 G HA2 0.582 4.541 3.960 -0.001 0.000 0.308 174 G HA3 0.582 4.541 3.960 -0.001 0.000 0.308 174 G C -0.726 173.998 174.900 -0.292 0.000 1.263 174 G CA 0.123 45.109 45.100 -0.190 0.000 0.840 174 G HN 1.083 nan 8.290 nan 0.000 0.479 175 T N -0.830 113.261 114.554 -0.772 0.000 2.929 175 T HA 0.608 4.957 4.350 -0.001 0.000 0.284 175 T C -0.160 174.229 174.700 -0.519 0.000 1.014 175 T CA -0.186 61.476 62.100 -0.730 0.000 1.051 175 T CB 1.839 70.151 68.868 -0.926 0.000 1.028 175 T HN 0.797 nan 8.240 nan 0.000 0.485 176 D N 0.165 120.255 120.400 -0.516 0.000 2.447 176 D HA 0.155 4.795 4.640 -0.001 0.000 0.265 176 D C 0.083 176.059 176.300 -0.539 0.000 1.250 176 D CA -1.263 52.521 54.000 -0.361 0.000 1.046 176 D CB 0.141 40.743 40.800 -0.329 0.000 1.095 176 D HN 0.454 nan 8.370 nan 0.000 0.555 177 F N -1.344 118.386 119.950 -0.366 0.000 2.773 177 F HA 0.085 4.611 4.527 -0.001 0.000 0.304 177 F C 2.082 177.576 175.800 -0.511 0.000 1.129 177 F CA 0.486 58.103 58.000 -0.637 0.000 1.378 177 F CB -0.033 38.188 39.000 -1.299 0.000 1.095 177 F HN 0.439 nan 8.300 nan 0.000 0.565 178 T N -3.424 110.988 114.554 -0.238 0.000 3.188 178 T HA 0.354 4.703 4.350 -0.001 0.000 0.250 178 T C 1.677 176.268 174.700 -0.182 0.000 1.077 178 T CA 0.485 62.500 62.100 -0.142 0.000 0.967 178 T CB -0.049 68.766 68.868 -0.089 0.000 1.006 178 T HN 0.386 nan 8.240 nan 0.000 0.552 179 G N 1.247 109.873 108.800 -0.290 0.000 2.159 179 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.256 179 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.256 179 G C -0.105 174.600 174.900 -0.326 0.000 0.977 179 G CA -0.024 44.886 45.100 -0.316 0.000 0.652 179 G HN 0.709 nan 8.290 nan 0.000 0.531 180 N N -0.380 118.124 118.700 -0.326 0.000 2.456 180 N HA 0.542 5.281 4.740 -0.001 0.000 0.288 180 N C -0.520 174.786 175.510 -0.340 0.000 1.059 180 N CA -0.495 52.394 53.050 -0.268 0.000 0.946 180 N CB 0.538 38.889 38.487 -0.227 0.000 1.150 180 N HN 0.007 nan 8.380 nan 0.000 0.479 181 F N 2.673 122.493 119.950 -0.217 0.000 2.443 181 F HA 0.187 4.714 4.527 -0.001 0.000 0.353 181 F C 0.455 176.138 175.800 -0.195 0.000 1.101 181 F CA -0.297 57.623 58.000 -0.134 0.000 1.226 181 F CB 0.456 39.448 39.000 -0.014 0.000 1.140 181 F HN 0.439 nan 8.300 nan 0.000 0.557 182 Y N 2.342 122.768 120.300 0.210 0.000 2.578 182 Y HA 0.299 4.848 4.550 -0.001 0.000 0.339 182 Y C 1.143 177.069 175.900 0.042 0.000 1.231 182 Y CA 0.882 59.012 58.100 0.049 0.000 1.461 182 Y CB -0.127 38.523 38.460 0.317 0.000 1.323 182 Y HN 0.876 nan 8.280 nan 0.000 0.590 183 G N 2.934 111.557 108.800 -0.295 0.000 2.578 183 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.275 183 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.275 183 G C -1.865 172.891 174.900 -0.240 0.000 1.271 183 G CA -0.129 44.853 45.100 -0.195 0.000 0.941 183 G HN 0.625 nan 8.290 nan 0.000 0.564 184 P HA 0.250 nan 4.420 nan 0.000 0.268 184 P C -0.070 176.996 177.300 -0.390 0.000 1.329 184 P CA 0.061 62.937 63.100 -0.374 0.000 0.899 184 P CB 0.125 31.601 31.700 -0.374 0.000 1.378 185 Y N 2.286 122.498 120.300 -0.146 0.000 2.330 185 Y HA 0.306 4.855 4.550 -0.002 0.000 0.341 185 Y C 1.747 177.177 175.900 -0.784 0.000 1.278 185 Y CA -0.175 57.700 58.100 -0.376 0.000 1.453 185 Y CB 0.444 38.709 38.460 -0.325 0.000 1.342 185 Y HN -0.034 nan 8.280 nan 0.000 0.590 186 R N -0.312 119.789 120.500 -0.665 0.000 2.774 186 R HA 0.353 4.693 4.340 -0.001 0.000 0.272 186 R C -1.718 174.303 176.300 -0.465 0.000 1.000 186 R CA -0.985 54.715 56.100 -0.668 0.000 0.906 186 R CB 1.287 31.466 30.300 -0.201 0.000 1.227 186 R HN 0.596 nan 8.270 nan 0.000 0.468 187 D N 0.884 121.261 120.400 -0.037 0.000 2.688 187 D HA 0.365 5.004 4.640 -0.001 0.000 0.228 187 D C -0.593 175.812 176.300 0.174 0.000 1.116 187 D CA -0.353 53.767 54.000 0.199 0.000 1.023 187 D CB 0.457 41.491 40.800 0.391 0.000 1.100 187 D HN 0.698 nan 8.370 nan 0.000 0.487 188 A N 1.003 123.847 122.820 0.040 0.000 2.549 188 A HA 0.393 4.712 4.320 -0.001 0.000 0.297 188 A C -0.158 177.414 177.584 -0.019 0.000 1.061 188 A CA -0.905 51.145 52.037 0.022 0.000 0.690 188 A CB 1.333 20.349 19.000 0.026 0.000 1.287 188 A HN 0.174 nan 8.150 nan 0.000 0.402 189 Q N 1.299 121.084 119.800 -0.025 0.000 3.179 189 Q HA 0.279 4.618 4.340 -0.001 0.000 0.328 189 Q C 0.077 176.067 176.000 -0.017 0.000 1.336 189 Q CA -0.077 55.710 55.803 -0.025 0.000 0.939 189 Q CB -0.441 28.280 28.738 -0.029 0.000 1.658 189 Q HN 0.667 nan 8.270 nan 0.000 0.486 190 V N -3.660 116.245 119.914 -0.014 0.000 3.019 190 V HA 0.480 4.599 4.120 -0.001 0.000 0.317 190 V C 0.545 176.638 176.094 -0.002 0.000 1.094 190 V CA -1.230 61.065 62.300 -0.008 0.000 1.000 190 V CB 1.558 33.376 31.823 -0.008 0.000 1.060 190 V HN -0.028 nan 8.190 nan 0.000 0.443 191 V N 2.710 122.626 119.914 0.003 0.000 2.625 191 V HA 0.062 4.181 4.120 -0.001 0.000 0.305 191 V C 0.313 176.422 176.094 0.025 0.000 1.055 191 V CA 0.973 63.280 62.300 0.011 0.000 1.209 191 V CB -0.301 31.527 31.823 0.009 0.000 0.877 191 V HN 1.021 nan 8.190 nan 0.000 0.489 192 Q N 5.094 124.921 119.800 0.046 0.000 2.650 192 Q HA 0.412 4.752 4.340 -0.001 0.000 0.239 192 Q C -1.317 174.759 176.000 0.128 0.000 0.893 192 Q CA -0.507 55.358 55.803 0.103 0.000 0.755 192 Q CB 1.792 30.625 28.738 0.158 0.000 1.349 192 Q HN 0.636 nan 8.270 nan 0.000 0.461 193 L N 4.344 125.632 121.223 0.108 0.000 2.360 193 L HA 0.371 4.710 4.340 -0.001 0.000 0.276 193 L C -1.771 175.216 176.870 0.196 0.000 1.121 193 L CA -1.501 53.403 54.840 0.108 0.000 0.845 193 L CB -0.155 41.940 42.059 0.061 0.000 1.143 193 L HN 0.280 nan 8.230 nan 0.000 0.452 194 P HA 0.118 nan 4.420 nan 0.000 0.275 194 P C -0.300 177.109 177.300 0.182 0.000 1.228 194 P CA -0.442 62.856 63.100 0.330 0.000 0.786 194 P CB 0.981 32.818 31.700 0.229 0.000 0.927 195 V N 0.509 120.526 119.914 0.171 0.000 3.287 195 V HA 0.106 4.226 4.120 -0.001 0.000 0.306 195 V C 0.888 177.029 176.094 0.078 0.000 1.103 195 V CA -0.777 61.586 62.300 0.105 0.000 1.159 195 V CB -0.568 31.317 31.823 0.104 0.000 1.036 195 V HN 0.710 nan 8.190 nan 0.000 0.487 196 K N 0.826 121.241 120.400 0.026 0.000 2.542 196 K HA 0.044 4.363 4.320 -0.001 0.000 0.276 196 K C -0.382 176.190 176.600 -0.046 0.000 0.963 196 K CA 0.086 56.340 56.287 -0.056 0.000 0.975 196 K CB 0.226 32.638 32.500 -0.148 0.000 0.901 196 K HN 0.806 nan 8.250 nan 0.000 0.506 197 D N 1.158 121.479 120.400 -0.132 0.000 2.192 197 D HA 0.237 4.876 4.640 -0.001 0.000 0.246 197 D C -1.109 175.062 176.300 -0.216 0.000 1.042 197 D CA -0.426 53.528 54.000 -0.078 0.000 0.847 197 D CB 0.836 41.598 40.800 -0.064 0.000 1.186 197 D HN 0.406 nan 8.370 nan 0.000 0.461 198 Y N 0.628 120.878 120.300 -0.082 0.000 2.361 198 Y HA 0.238 4.788 4.550 -0.001 0.000 0.332 198 Y C 0.641 176.444 175.900 -0.161 0.000 1.101 198 Y CA -0.882 57.147 58.100 -0.119 0.000 1.137 198 Y CB 1.450 39.866 38.460 -0.073 0.000 1.207 198 Y HN 0.043 nan 8.280 nan 0.000 0.463 199 V N 3.757 123.562 119.914 -0.182 0.000 2.599 199 V HA -0.053 4.066 4.120 -0.001 0.000 0.300 199 V C -0.034 176.027 176.094 -0.056 0.000 1.034 199 V CA -0.395 61.756 62.300 -0.248 0.000 1.115 199 V CB 0.372 31.786 31.823 -0.681 0.000 0.934 199 V HN 0.612 nan 8.190 nan 0.000 0.485 200 Q N 3.608 123.404 119.800 -0.006 0.000 2.441 200 Q HA 0.199 4.538 4.340 -0.001 0.000 0.234 200 Q C 1.297 177.352 176.000 0.093 0.000 1.078 200 Q CA 0.009 55.843 55.803 0.052 0.000 0.907 200 Q CB 0.911 29.665 28.738 0.027 0.000 1.269 200 Q HN 0.892 nan 8.270 nan 0.000 0.502 201 T N 0.155 114.810 114.554 0.169 0.000 2.720 201 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 201 T C 1.816 176.558 174.700 0.070 0.000 1.037 201 T CA 1.828 64.044 62.100 0.193 0.000 1.144 201 T CB -0.048 68.983 68.868 0.271 0.000 0.864 201 T HN 0.547 nan 8.240 nan 0.000 0.444 202 V N 0.938 120.888 119.914 0.060 0.000 2.759 202 V HA -0.093 4.026 4.120 -0.001 0.000 0.256 202 V C 1.968 178.108 176.094 0.078 0.000 1.080 202 V CA 1.409 63.736 62.300 0.044 0.000 1.101 202 V CB -0.818 31.031 31.823 0.043 0.000 0.698 202 V HN 0.237 nan 8.190 nan 0.000 0.477 203 N N 1.269 120.020 118.700 0.085 0.000 2.106 203 N HA -0.076 4.663 4.740 -0.001 0.000 0.188 203 N C 1.783 177.381 175.510 0.146 0.000 1.029 203 N CA 1.724 54.837 53.050 0.105 0.000 0.848 203 N CB -0.797 37.733 38.487 0.072 0.000 1.007 203 N HN 0.462 nan 8.380 nan 0.000 0.423 204 V N 1.614 121.604 119.914 0.127 0.000 2.343 204 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 204 V C 2.159 178.376 176.094 0.204 0.000 1.051 204 V CA 1.216 63.641 62.300 0.209 0.000 1.036 204 V CB -0.498 31.398 31.823 0.122 0.000 0.654 204 V HN 0.244 nan 8.190 nan 0.000 0.451 205 I N 0.507 121.116 120.570 0.065 0.000 2.208 205 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 205 I C 2.664 178.815 176.117 0.056 0.000 1.097 205 I CA 1.561 62.838 61.300 -0.039 0.000 1.363 205 I CB -0.624 37.334 38.000 -0.070 0.000 1.051 205 I HN 0.293 nan 8.210 nan 0.000 0.413 206 A N 0.145 123.084 122.820 0.199 0.000 1.902 206 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 206 A C 2.120 179.892 177.584 0.314 0.000 1.181 206 A CA 1.654 53.870 52.037 0.298 0.000 0.623 206 A CB -1.218 17.924 19.000 0.237 0.000 0.818 206 A HN 0.696 nan 8.150 nan 0.000 0.443 207 W N 0.105 121.453 121.300 0.080 0.000 2.402 207 W HA -0.066 4.593 4.660 -0.001 0.000 0.286 207 W C 1.365 177.903 176.519 0.031 0.000 1.221 207 W CA 1.205 58.590 57.345 0.067 0.000 1.257 207 W CB -0.164 29.334 29.460 0.063 0.000 1.120 207 W HN 0.218 nan 8.180 nan 0.000 0.551 208 L N -0.113 121.070 121.223 -0.066 0.000 2.056 208 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 208 L C 2.211 178.994 176.870 -0.144 0.000 1.078 208 L CA 1.695 56.333 54.840 -0.336 0.000 0.749 208 L CB -1.887 39.971 42.059 -0.334 0.000 0.901 208 L HN 0.018 nan 8.230 nan 0.000 0.433 209 Y N -0.314 119.990 120.300 0.006 0.000 2.181 209 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 209 Y C 2.503 178.404 175.900 0.001 0.000 1.146 209 Y CA 1.020 59.130 58.100 0.016 0.000 1.164 209 Y CB -1.115 37.368 38.460 0.037 0.000 0.982 209 Y HN 0.170 nan 8.280 nan 0.000 0.515 210 A N 0.193 123.117 122.820 0.174 0.000 1.892 210 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 210 A C 2.526 180.111 177.584 0.002 0.000 1.188 210 A CA 2.342 54.433 52.037 0.089 0.000 0.631 210 A CB -1.373 17.693 19.000 0.109 0.000 0.822 210 A HN 0.421 nan 8.150 nan 0.000 0.447 211 A N -0.120 122.624 122.820 -0.127 0.000 1.865 211 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 211 A C 2.149 179.723 177.584 -0.017 0.000 1.191 211 A CA 1.716 53.675 52.037 -0.130 0.000 0.623 211 A CB -0.734 18.105 19.000 -0.269 0.000 0.826 211 A HN 0.522 nan 8.150 nan 0.000 0.444 212 I N -0.717 119.867 120.570 0.023 0.000 2.118 212 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 212 I C 2.134 178.254 176.117 0.006 0.000 1.070 212 I CA 0.967 62.259 61.300 -0.013 0.000 1.327 212 I CB -0.336 37.680 38.000 0.028 0.000 1.034 212 I HN 0.207 nan 8.210 nan 0.000 0.405 213 L N 0.403 121.652 121.223 0.044 0.000 2.349 213 L HA -0.191 4.148 4.340 -0.001 0.000 0.220 213 L C 1.077 177.957 176.870 0.017 0.000 1.130 213 L CA 1.723 56.584 54.840 0.034 0.000 0.791 213 L CB -1.415 40.674 42.059 0.050 0.000 0.918 213 L HN 0.298 nan 8.230 nan 0.000 0.444 214 N N -0.174 118.533 118.700 0.012 0.000 2.328 214 N HA 0.112 4.851 4.740 -0.001 0.000 0.247 214 N C -0.498 175.018 175.510 0.011 0.000 1.165 214 N CA -0.095 52.963 53.050 0.013 0.000 0.873 214 N CB -0.174 38.324 38.487 0.018 0.000 1.125 214 N HN 0.194 nan 8.380 nan 0.000 0.513 215 N N -0.245 118.455 118.700 -0.001 0.000 2.708 215 N HA -0.212 4.527 4.740 -0.001 0.000 0.255 215 N C -1.227 174.286 175.510 0.005 0.000 1.046 215 N CA 0.381 53.428 53.050 -0.006 0.000 0.715 215 N CB -1.281 37.208 38.487 0.003 0.000 0.895 215 N HN 0.286 nan 8.380 nan 0.000 0.545 216 C N 0.446 119.737 119.300 -0.015 0.000 3.233 216 C HA 0.706 5.165 4.460 -0.001 0.000 0.299 216 C C 0.518 175.407 174.990 -0.169 0.000 1.060 216 C CA 0.237 59.267 59.018 0.019 0.000 1.382 216 C CB -0.024 27.773 27.740 0.096 0.000 1.828 216 C HN 0.557 nan 8.230 nan 0.000 0.530 217 A N 4.746 127.349 122.820 -0.360 0.000 2.606 217 A HA 0.274 4.593 4.320 -0.001 0.000 0.290 217 A C 1.316 178.322 177.584 -0.964 0.000 1.174 217 A CA 0.029 51.524 52.037 -0.903 0.000 0.958 217 A CB -0.370 18.311 19.000 -0.531 0.000 1.194 217 A HN 1.139 nan 8.150 nan 0.000 0.526 218 W N 0.326 121.318 121.300 -0.512 0.000 2.331 218 W HA -0.264 4.395 4.660 -0.002 0.000 0.291 218 W C 1.040 177.401 176.519 -0.263 0.000 1.214 218 W CA 1.493 58.674 57.345 -0.274 0.000 1.228 218 W CB -1.221 28.186 29.460 -0.088 0.000 1.135 218 W HN 0.580 nan 8.180 nan 0.000 0.537 219 F N 1.147 120.676 119.950 -0.703 0.000 2.771 219 F HA 0.372 4.899 4.527 -0.001 0.000 0.299 219 F C 0.581 176.187 175.800 -0.324 0.000 1.177 219 F CA -0.569 57.034 58.000 -0.660 0.000 1.450 219 F CB -1.508 36.764 39.000 -1.213 0.000 1.114 219 F HN -0.348 nan 8.300 nan 0.000 0.587 220 V N 2.930 122.460 119.914 -0.640 0.000 2.432 220 V HA 0.223 4.343 4.120 -0.001 0.000 0.271 220 V C 0.005 175.992 176.094 -0.179 0.000 1.046 220 V CA -0.425 61.657 62.300 -0.365 0.000 0.945 220 V CB 0.845 32.411 31.823 -0.429 0.000 0.992 220 V HN 0.378 nan 8.190 nan 0.000 0.471 221 Q N 3.164 122.906 119.800 -0.097 0.000 3.304 221 Q HA 0.441 4.781 4.340 -0.001 0.000 0.269 221 Q C -0.005 175.965 176.000 -0.049 0.000 1.025 221 Q CA -0.739 55.031 55.803 -0.054 0.000 0.836 221 Q CB 1.335 30.063 28.738 -0.016 0.000 1.831 221 Q HN 0.634 nan 8.270 nan 0.000 0.455 222 N N 0.496 119.177 118.700 -0.032 0.000 2.203 222 N HA 0.007 4.746 4.740 -0.001 0.000 0.207 222 N C -1.140 174.355 175.510 -0.026 0.000 1.130 222 N CA -0.060 52.973 53.050 -0.030 0.000 0.861 222 N CB 0.560 39.033 38.487 -0.022 0.000 1.005 222 N HN 0.393 nan 8.380 nan 0.000 0.507 223 D N 0.144 120.528 120.400 -0.027 0.000 2.329 223 D HA 0.234 4.873 4.640 -0.001 0.000 0.246 223 D C -0.172 176.104 176.300 -0.040 0.000 1.111 223 D CA -0.361 53.622 54.000 -0.029 0.000 0.941 223 D CB 1.576 42.360 40.800 -0.027 0.000 1.169 223 D HN -0.306 nan 8.370 nan 0.000 0.441 224 V N -0.274 119.616 119.914 -0.040 0.000 2.925 224 V HA 0.439 4.558 4.120 -0.001 0.000 0.311 224 V C -1.088 174.978 176.094 -0.048 0.000 1.104 224 V CA -0.773 61.499 62.300 -0.045 0.000 0.954 224 V CB 2.304 34.107 31.823 -0.033 0.000 1.022 224 V HN 1.004 nan 8.190 nan 0.000 0.427 225 C N 4.435 123.702 119.300 -0.056 0.000 2.551 225 C HA 0.715 5.174 4.460 -0.001 0.000 0.332 225 C C 0.395 175.371 174.990 -0.025 0.000 1.139 225 C CA -0.413 58.580 59.018 -0.042 0.000 1.328 225 C CB 0.762 28.470 27.740 -0.053 0.000 1.903 225 C HN 1.078 nan 8.230 nan 0.000 0.459 226 S N 3.471 119.172 115.700 0.000 0.000 2.579 226 S HA 0.193 4.662 4.470 -0.001 0.000 0.275 226 S C 1.295 175.923 174.600 0.048 0.000 1.345 226 S CA 0.503 58.711 58.200 0.013 0.000 1.031 226 S CB 1.221 64.432 63.200 0.017 0.000 0.892 226 S HN 1.191 nan 8.310 nan 0.000 0.529 227 T N -0.925 113.651 114.554 0.035 0.000 2.867 227 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 227 T C 1.302 176.071 174.700 0.116 0.000 1.057 227 T CA 1.219 63.359 62.100 0.067 0.000 1.136 227 T CB -0.695 68.186 68.868 0.023 0.000 0.874 227 T HN 0.723 nan 8.240 nan 0.000 0.466 228 E N 1.228 121.473 120.200 0.075 0.000 2.038 228 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 228 E C 2.075 178.727 176.600 0.087 0.000 1.000 228 E CA 1.679 58.122 56.400 0.071 0.000 0.803 228 E CB -0.215 29.512 29.700 0.045 0.000 0.750 228 E HN 0.565 nan 8.360 nan 0.000 0.448 229 D N 0.038 120.487 120.400 0.081 0.000 2.144 229 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 229 D C 1.582 177.941 176.300 0.099 0.000 0.978 229 D CA 0.537 54.580 54.000 0.073 0.000 0.833 229 D CB -0.334 40.491 40.800 0.041 0.000 0.961 229 D HN 0.069 nan 8.370 nan 0.000 0.470 230 F N 1.618 121.560 119.950 -0.013 0.000 2.134 230 F HA -0.154 4.373 4.527 -0.001 0.000 0.299 230 F C 1.834 177.709 175.800 0.124 0.000 1.097 230 F CA 1.414 59.410 58.000 -0.007 0.000 1.264 230 F CB -0.240 38.712 39.000 -0.079 0.000 1.001 230 F HN -0.074 nan 8.300 nan 0.000 0.479 231 N N -0.273 118.562 118.700 0.224 0.000 2.039 231 N HA -0.200 4.540 4.740 -0.001 0.000 0.193 231 N C 1.873 177.409 175.510 0.043 0.000 1.044 231 N CA 1.579 54.719 53.050 0.151 0.000 0.847 231 N CB -0.369 38.211 38.487 0.154 0.000 1.030 231 N HN 0.097 nan 8.380 nan 0.000 0.422 232 V N 0.687 120.631 119.914 0.050 0.000 2.257 232 V HA -0.302 3.817 4.120 -0.001 0.000 0.257 232 V C 1.840 177.948 176.094 0.023 0.000 1.077 232 V CA 2.174 64.495 62.300 0.035 0.000 1.063 232 V CB -0.717 31.137 31.823 0.051 0.000 0.664 232 V HN 0.563 nan 8.190 nan 0.000 0.450 233 W N 0.288 121.455 121.300 -0.223 0.000 2.388 233 W HA -0.056 4.604 4.660 -0.001 0.000 0.294 233 W C 2.373 178.677 176.519 -0.359 0.000 1.212 233 W CA 1.797 58.962 57.345 -0.301 0.000 1.271 233 W CB -0.280 28.927 29.460 -0.421 0.000 1.126 233 W HN 0.220 nan 8.180 nan 0.000 0.535 234 A N 0.839 123.512 122.820 -0.246 0.000 1.858 234 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 234 A C 2.052 179.539 177.584 -0.163 0.000 1.190 234 A CA 2.272 54.138 52.037 -0.284 0.000 0.617 234 A CB -1.031 17.913 19.000 -0.093 0.000 0.827 234 A HN 0.354 nan 8.150 nan 0.000 0.443 235 M N -0.111 119.441 119.600 -0.080 0.000 2.609 235 M HA -0.335 4.145 4.480 -0.001 0.000 0.261 235 M C 2.438 178.702 176.300 -0.060 0.000 1.061 235 M CA 2.272 57.562 55.300 -0.016 0.000 1.068 235 M CB -1.223 31.357 32.600 -0.034 0.000 1.258 235 M HN 0.436 nan 8.290 nan 0.000 0.471 236 A N 0.076 122.779 122.820 -0.194 0.000 2.032 236 A HA -0.181 4.138 4.320 -0.001 0.000 0.221 236 A C 1.498 178.874 177.584 -0.347 0.000 1.165 236 A CA 2.330 54.219 52.037 -0.246 0.000 0.645 236 A CB -0.966 17.869 19.000 -0.275 0.000 0.807 236 A HN 0.733 nan 8.150 nan 0.000 0.453 237 N N -2.206 116.156 118.700 -0.563 0.000 2.177 237 N HA 0.385 5.125 4.740 -0.001 0.000 0.218 237 N C 0.633 175.975 175.510 -0.281 0.000 1.182 237 N CA 0.729 53.408 53.050 -0.617 0.000 0.882 237 N CB 1.006 38.577 38.487 -1.527 0.000 1.052 237 N HN 0.525 nan 8.380 nan 0.000 0.519 238 G N 0.040 108.753 108.800 -0.146 0.000 2.130 238 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 238 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 238 G C -0.516 174.269 174.900 -0.192 0.000 0.999 238 G CA -0.465 44.497 45.100 -0.230 0.000 0.686 238 G HN 0.189 nan 8.290 nan 0.000 0.515 239 F N 1.799 121.810 119.950 0.101 0.000 2.495 239 F HA 0.660 5.186 4.527 -0.001 0.000 0.327 239 F C 1.084 177.028 175.800 0.240 0.000 1.103 239 F CA -0.389 57.721 58.000 0.184 0.000 0.949 239 F CB 1.894 41.002 39.000 0.180 0.000 1.142 239 F HN 0.276 nan 8.300 nan 0.000 0.457 240 S N 2.265 118.160 115.700 0.326 0.000 2.576 240 S HA 0.166 4.636 4.470 -0.001 0.000 0.272 240 S C -0.111 174.596 174.600 0.179 0.000 1.352 240 S CA -1.093 57.167 58.200 0.100 0.000 1.021 240 S CB 0.528 63.767 63.200 0.065 0.000 0.887 240 S HN 0.539 nan 8.310 nan 0.000 0.542 241 Q N 0.687 120.526 119.800 0.066 0.000 2.361 241 Q HA 0.244 4.583 4.340 -0.001 0.000 0.276 241 Q C -0.283 175.802 176.000 0.142 0.000 1.022 241 Q CA -0.067 55.807 55.803 0.118 0.000 0.898 241 Q CB 0.683 29.447 28.738 0.042 0.000 1.246 241 Q HN 0.596 nan 8.270 nan 0.000 0.410 242 V N 2.743 122.760 119.914 0.172 0.000 2.509 242 V HA 0.322 4.441 4.120 -0.001 0.000 0.284 242 V C 0.293 176.421 176.094 0.057 0.000 1.047 242 V CA -0.338 62.013 62.300 0.085 0.000 0.952 242 V CB 1.192 33.021 31.823 0.010 0.000 0.988 242 V HN 0.574 nan 8.190 nan 0.000 0.469 243 K N 2.199 122.620 120.400 0.035 0.000 2.318 243 K HA 0.757 5.076 4.320 -0.001 0.000 0.249 243 K C -0.165 176.444 176.600 0.016 0.000 0.942 243 K CA -0.673 55.630 56.287 0.027 0.000 0.808 243 K CB 2.181 34.698 32.500 0.029 0.000 1.189 243 K HN 0.842 nan 8.250 nan 0.000 0.428 244 A N 1.814 124.641 122.820 0.012 0.000 2.587 244 A HA -0.023 4.296 4.320 -0.001 0.000 0.233 244 A C -0.303 177.282 177.584 0.002 0.000 1.049 244 A CA 0.846 52.885 52.037 0.004 0.000 0.754 244 A CB 0.060 19.061 19.000 0.003 0.000 0.977 244 A HN 0.763 nan 8.150 nan 0.000 0.509 245 D N 2.276 122.672 120.400 -0.007 0.000 2.452 245 D HA 0.234 4.873 4.640 -0.001 0.000 0.226 245 D C 0.600 176.877 176.300 -0.039 0.000 1.366 245 D CA -0.435 53.558 54.000 -0.013 0.000 0.986 245 D CB 0.887 41.688 40.800 0.000 0.000 1.420 245 D HN 0.387 nan 8.370 nan 0.000 0.583 246 L N 2.310 123.501 121.223 -0.053 0.000 2.131 246 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 246 L C 2.412 179.190 176.870 -0.154 0.000 1.092 246 L CA 0.942 55.730 54.840 -0.087 0.000 0.759 246 L CB -0.152 41.861 42.059 -0.078 0.000 0.903 246 L HN 0.342 nan 8.230 nan 0.000 0.435 247 V N 0.017 119.831 119.914 -0.166 0.000 2.307 247 V HA -0.274 3.846 4.120 -0.001 0.000 0.245 247 V C 2.405 178.350 176.094 -0.248 0.000 1.045 247 V CA 1.596 63.724 62.300 -0.287 0.000 1.024 247 V CB -0.457 31.238 31.823 -0.214 0.000 0.651 247 V HN 0.337 nan 8.190 nan 0.000 0.449 248 L N -0.116 121.040 121.223 -0.112 0.000 2.012 248 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 248 L C 2.473 179.262 176.870 -0.136 0.000 1.073 248 L CA 1.784 56.590 54.840 -0.058 0.000 0.748 248 L CB -1.021 41.085 42.059 0.077 0.000 0.891 248 L HN 0.324 nan 8.230 nan 0.000 0.431 249 D N 0.400 120.737 120.400 -0.105 0.000 2.149 249 D HA -0.231 4.408 4.640 -0.001 0.000 0.194 249 D C 2.175 178.377 176.300 -0.164 0.000 1.001 249 D CA 1.796 55.731 54.000 -0.107 0.000 0.849 249 D CB -0.068 40.683 40.800 -0.082 0.000 0.939 249 D HN 0.398 nan 8.370 nan 0.000 0.449 250 A N 0.377 123.057 122.820 -0.233 0.000 1.897 250 A HA -0.060 4.260 4.320 -0.001 0.000 0.215 250 A C 2.420 179.846 177.584 -0.263 0.000 1.181 250 A CA 0.665 52.548 52.037 -0.257 0.000 0.620 250 A CB -0.692 18.049 19.000 -0.432 0.000 0.821 250 A HN 0.206 nan 8.150 nan 0.000 0.443 251 L N -0.636 120.354 121.223 -0.389 0.000 2.191 251 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 251 L C 2.970 179.370 176.870 -0.784 0.000 1.103 251 L CA 0.944 55.409 54.840 -0.625 0.000 0.769 251 L CB -0.460 41.027 42.059 -0.953 0.000 0.908 251 L HN 0.434 nan 8.230 nan 0.000 0.438 252 A N -1.129 121.382 122.820 -0.514 0.000 1.929 252 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 252 A C 2.536 180.049 177.584 -0.118 0.000 1.176 252 A CA 1.756 53.672 52.037 -0.202 0.000 0.628 252 A CB -0.495 18.490 19.000 -0.024 0.000 0.816 252 A HN 0.291 nan 8.150 nan 0.000 0.444 253 S N -0.596 115.029 115.700 -0.124 0.000 2.348 253 S HA -0.174 4.295 4.470 -0.001 0.000 0.221 253 S C 2.102 176.666 174.600 -0.060 0.000 1.033 253 S CA 1.792 59.950 58.200 -0.070 0.000 1.010 253 S CB -0.392 62.773 63.200 -0.060 0.000 0.891 253 S HN 0.569 nan 8.310 nan 0.000 0.442 254 M N 0.636 120.190 119.600 -0.076 0.000 2.082 254 M HA -0.149 4.330 4.480 -0.001 0.000 0.258 254 M C 2.288 178.570 176.300 -0.031 0.000 1.069 254 M CA 2.006 57.282 55.300 -0.039 0.000 1.102 254 M CB -0.786 31.800 32.600 -0.023 0.000 1.336 254 M HN 0.538 nan 8.290 nan 0.000 0.404 255 T N -4.542 109.989 114.554 -0.040 0.000 3.014 255 T HA 0.361 4.710 4.350 -0.001 0.000 0.250 255 T C 1.435 176.151 174.700 0.025 0.000 1.060 255 T CA 0.640 62.749 62.100 0.016 0.000 1.040 255 T CB 0.507 69.436 68.868 0.102 0.000 0.971 255 T HN 0.597 nan 8.240 nan 0.000 0.497 256 G N 0.893 109.702 108.800 0.015 0.000 2.205 256 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.261 256 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.261 256 G C 0.068 174.993 174.900 0.042 0.000 0.980 256 G CA 0.087 45.198 45.100 0.017 0.000 0.632 256 G HN 0.757 nan 8.290 nan 0.000 0.533 257 V N 2.549 122.527 119.914 0.108 0.000 2.350 257 V HA 0.614 4.733 4.120 -0.001 0.000 0.276 257 V C 0.996 177.194 176.094 0.174 0.000 1.028 257 V CA -0.141 62.227 62.300 0.113 0.000 0.860 257 V CB 1.339 33.221 31.823 0.098 0.000 0.990 257 V HN 0.870 nan 8.190 nan 0.000 0.453 258 S N 4.959 120.704 115.700 0.074 0.000 2.593 258 S HA 0.375 4.844 4.470 -0.001 0.000 0.269 258 S C 1.204 175.844 174.600 0.066 0.000 1.334 258 S CA -0.504 57.739 58.200 0.071 0.000 1.015 258 S CB 0.737 63.947 63.200 0.017 0.000 0.912 258 S HN 0.492 nan 8.310 nan 0.000 0.541 259 I N 0.926 121.540 120.570 0.073 0.000 2.151 259 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 259 I C 2.575 178.639 176.117 -0.088 0.000 1.080 259 I CA 1.781 63.083 61.300 0.004 0.000 1.339 259 I CB -0.581 37.421 38.000 0.004 0.000 1.039 259 I HN 0.668 nan 8.210 nan 0.000 0.409 260 E N 0.453 120.614 120.200 -0.065 0.000 2.118 260 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 260 E C 2.162 178.705 176.600 -0.096 0.000 0.992 260 E CA 1.721 58.072 56.400 -0.083 0.000 0.804 260 E CB -0.466 29.205 29.700 -0.048 0.000 0.741 260 E HN 0.372 nan 8.360 nan 0.000 0.458 261 T N 0.626 115.133 114.554 -0.078 0.000 2.737 261 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 261 T C 1.678 176.310 174.700 -0.114 0.000 1.040 261 T CA 0.929 62.979 62.100 -0.083 0.000 1.142 261 T CB -0.140 68.687 68.868 -0.068 0.000 0.861 261 T HN 0.105 nan 8.240 nan 0.000 0.456 262 L N -0.016 121.111 121.223 -0.160 0.000 2.209 262 L HA 0.134 4.473 4.340 -0.001 0.000 0.207 262 L C 2.315 179.036 176.870 -0.247 0.000 1.094 262 L CA 0.517 55.234 54.840 -0.206 0.000 0.790 262 L CB -0.432 41.435 42.059 -0.320 0.000 0.932 262 L HN 0.260 nan 8.230 nan 0.000 0.447 263 L N -0.044 121.000 121.223 -0.298 0.000 2.042 263 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 263 L C 2.920 179.657 176.870 -0.221 0.000 1.076 263 L CA 1.313 55.910 54.840 -0.405 0.000 0.749 263 L CB -0.783 41.028 42.059 -0.413 0.000 0.893 263 L HN 0.244 nan 8.230 nan 0.000 0.432 264 A N 0.164 122.892 122.820 -0.153 0.000 1.877 264 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 264 A C 2.566 180.095 177.584 -0.092 0.000 1.186 264 A CA 1.876 53.843 52.037 -0.118 0.000 0.620 264 A CB -0.832 18.119 19.000 -0.081 0.000 0.822 264 A HN 0.402 nan 8.150 nan 0.000 0.443 265 A N -0.158 122.619 122.820 -0.070 0.000 1.908 265 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 265 A C 2.137 179.725 177.584 0.007 0.000 1.181 265 A CA 1.656 53.682 52.037 -0.018 0.000 0.627 265 A CB -0.662 18.348 19.000 0.017 0.000 0.818 265 A HN 0.521 nan 8.150 nan 0.000 0.445 266 I N -0.349 120.192 120.570 -0.048 0.000 2.142 266 I HA -0.309 3.861 4.170 -0.001 0.000 0.240 266 I C 2.492 178.637 176.117 0.047 0.000 1.078 266 I CA 1.768 63.079 61.300 0.017 0.000 1.343 266 I CB -0.305 37.579 38.000 -0.193 0.000 1.046 266 I HN 0.309 nan 8.210 nan 0.000 0.405 267 K N 0.577 120.847 120.400 -0.217 0.000 2.032 267 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 267 K C 2.241 178.878 176.600 0.062 0.000 1.048 267 K CA 1.481 57.550 56.287 -0.363 0.000 0.927 267 K CB -0.329 31.759 32.500 -0.686 0.000 0.712 267 K HN 0.334 nan 8.250 nan 0.000 0.441 268 R N 0.963 121.503 120.500 0.067 0.000 2.082 268 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 268 R C 2.480 178.939 176.300 0.265 0.000 1.136 268 R CA 1.489 57.680 56.100 0.152 0.000 0.935 268 R CB -0.719 29.645 30.300 0.108 0.000 0.842 268 R HN 0.132 nan 8.270 nan 0.000 0.430 269 L N -0.224 121.177 121.223 0.297 0.000 2.261 269 L HA -0.210 4.129 4.340 -0.001 0.000 0.216 269 L C 2.344 179.550 176.870 0.560 0.000 1.114 269 L CA 0.852 55.908 54.840 0.360 0.000 0.777 269 L CB -0.421 41.797 42.059 0.265 0.000 0.910 269 L HN 0.236 nan 8.230 nan 0.000 0.440 270 Y N 0.193 120.851 120.300 0.596 0.000 2.403 270 Y HA -0.198 4.351 4.550 -0.001 0.000 0.291 270 Y C 2.167 178.315 175.900 0.413 0.000 1.143 270 Y CA 1.163 59.660 58.100 0.661 0.000 1.257 270 Y CB -0.246 38.656 38.460 0.737 0.000 0.984 270 Y HN 0.142 nan 8.280 nan 0.000 0.550 271 M N 0.286 120.051 119.600 0.275 0.000 2.682 271 M HA 0.163 4.642 4.480 -0.001 0.000 0.235 271 M C 0.716 177.066 176.300 0.084 0.000 1.114 271 M CA 0.845 56.211 55.300 0.111 0.000 1.053 271 M CB -0.354 32.339 32.600 0.155 0.000 1.599 271 M HN 0.328 nan 8.290 nan 0.000 0.520 272 G N -0.749 108.134 108.800 0.139 0.000 2.619 272 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 272 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 272 G C -0.261 174.872 174.900 0.388 0.000 1.256 272 G CA -0.964 44.231 45.100 0.157 0.000 0.826 272 G HN 0.350 nan 8.290 nan 0.000 0.619 273 F N 0.148 120.122 119.950 0.039 0.000 2.749 273 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 273 F C 1.714 177.544 175.800 0.051 0.000 1.103 273 F CA 0.216 58.290 58.000 0.123 0.000 1.342 273 F CB 0.366 39.445 39.000 0.132 0.000 1.098 273 F HN 0.527 nan 8.300 nan 0.000 0.586 274 Q N 0.410 120.324 119.800 0.190 0.000 2.468 274 Q HA -0.213 4.126 4.340 -0.001 0.000 0.289 274 Q C 1.130 177.151 176.000 0.034 0.000 1.299 274 Q CA 0.774 56.619 55.803 0.070 0.000 0.838 274 Q CB -1.968 26.784 28.738 0.024 0.000 1.195 274 Q HN 0.625 nan 8.270 nan 0.000 0.456 275 G N -0.645 108.195 108.800 0.067 0.000 2.225 275 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.272 275 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.272 275 G C 0.226 175.141 174.900 0.025 0.000 0.996 275 G CA 0.787 45.913 45.100 0.044 0.000 0.710 275 G HN 0.421 nan 8.290 nan 0.000 0.522 276 R N 0.089 120.581 120.500 -0.014 0.000 2.543 276 R HA 0.385 4.724 4.340 -0.001 0.000 0.277 276 R C 0.686 177.086 176.300 0.167 0.000 1.074 276 R CA 0.142 56.147 56.100 -0.160 0.000 1.076 276 R CB 0.408 30.273 30.300 -0.725 0.000 0.993 276 R HN 0.499 nan 8.270 nan 0.000 0.459 277 Q N 1.830 121.737 119.800 0.179 0.000 2.226 277 Q HA 0.442 4.781 4.340 -0.001 0.000 0.256 277 Q C -0.545 175.780 176.000 0.542 0.000 0.962 277 Q CA -0.606 55.424 55.803 0.377 0.000 0.887 277 Q CB 2.074 30.954 28.738 0.237 0.000 1.282 277 Q HN 0.450 nan 8.270 nan 0.000 0.449 278 I N 2.574 123.462 120.570 0.531 0.000 2.382 278 I HA 0.175 4.344 4.170 -0.001 0.000 0.286 278 I C -0.250 176.033 176.117 0.276 0.000 1.002 278 I CA -0.498 60.970 61.300 0.279 0.000 1.135 278 I CB 1.039 38.910 38.000 -0.215 0.000 1.288 278 I HN 0.628 nan 8.210 nan 0.000 0.448 279 L N 6.841 128.170 121.223 0.175 0.000 3.713 279 L HA -0.248 4.091 4.340 -0.001 0.000 0.499 279 L C 1.159 178.187 176.870 0.262 0.000 1.281 279 L CA 0.679 55.638 54.840 0.199 0.000 0.796 279 L CB -1.744 40.438 42.059 0.206 0.000 1.535 279 L HN 1.160 nan 8.230 nan 0.000 0.851 280 G N -0.071 108.860 108.800 0.219 0.000 2.283 280 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.280 280 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.280 280 G C 0.216 175.236 174.900 0.201 0.000 1.029 280 G CA 0.901 46.110 45.100 0.182 0.000 0.840 280 G HN 0.803 nan 8.290 nan 0.000 0.505 281 S N -2.575 113.302 115.700 0.295 0.000 2.595 281 S HA 0.612 5.081 4.470 -0.001 0.000 0.281 281 S C 0.666 175.446 174.600 0.299 0.000 1.117 281 S CA 0.090 58.454 58.200 0.273 0.000 0.873 281 S CB 1.604 65.006 63.200 0.337 0.000 1.108 281 S HN 0.603 nan 8.310 nan 0.000 0.477 282 C N 1.737 121.058 119.300 0.035 0.000 3.392 282 C HA 0.402 4.861 4.460 -0.001 0.000 0.301 282 C C 0.984 175.404 174.990 -0.950 0.000 1.354 282 C CA 0.431 59.285 59.018 -0.273 0.000 1.732 282 C CB -0.845 26.779 27.740 -0.193 0.000 2.269 282 C HN 0.941 nan 8.230 nan 0.000 0.673 283 T N -2.240 111.976 114.554 -0.563 0.000 2.927 283 T HA 0.642 4.992 4.350 -0.001 0.000 0.286 283 T C -0.337 174.159 174.700 -0.339 0.000 1.040 283 T CA -0.446 61.298 62.100 -0.593 0.000 1.010 283 T CB 0.759 69.455 68.868 -0.286 0.000 1.177 283 T HN 0.105 nan 8.240 nan 0.000 0.546 284 F N 1.229 121.153 119.950 -0.043 0.000 2.572 284 F HA 0.374 4.900 4.527 -0.002 0.000 0.370 284 F C 1.068 176.578 175.800 -0.483 0.000 1.103 284 F CA -0.370 57.573 58.000 -0.093 0.000 1.286 284 F CB 0.529 39.595 39.000 0.109 0.000 1.105 284 F HN 0.559 nan 8.300 nan 0.000 0.583 285 E N 3.031 122.695 120.200 -0.893 0.000 2.133 285 E HA 0.164 4.513 4.350 -0.001 0.000 0.274 285 E C -0.603 175.685 176.600 -0.519 0.000 0.930 285 E CA -0.705 55.140 56.400 -0.925 0.000 0.770 285 E CB 0.849 29.436 29.700 -1.855 0.000 1.104 285 E HN 0.527 nan 8.360 nan 0.000 0.403 286 D N 2.618 122.870 120.400 -0.246 0.000 2.594 286 D HA 0.050 4.689 4.640 -0.001 0.000 0.256 286 D C 0.144 176.414 176.300 -0.050 0.000 1.393 286 D CA -0.052 53.891 54.000 -0.096 0.000 0.797 286 D CB -0.038 40.730 40.800 -0.052 0.000 1.110 286 D HN 0.460 nan 8.370 nan 0.000 0.495 287 E N 0.063 120.223 120.200 -0.067 0.000 2.442 287 E HA 0.215 4.564 4.350 -0.001 0.000 0.195 287 E C 0.255 176.921 176.600 0.109 0.000 1.030 287 E CA 0.256 56.660 56.400 0.006 0.000 0.869 287 E CB 0.560 30.259 29.700 -0.001 0.000 0.857 287 E HN 0.320 nan 8.360 nan 0.000 0.505 288 L N 1.212 122.488 121.223 0.088 0.000 2.282 288 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 288 L C 0.116 177.071 176.870 0.142 0.000 1.033 288 L CA -0.970 53.956 54.840 0.143 0.000 0.807 288 L CB 1.290 43.426 42.059 0.128 0.000 1.209 288 L HN -0.012 nan 8.230 nan 0.000 0.423 289 A N 5.329 128.240 122.820 0.152 0.000 2.346 289 A HA 0.411 4.730 4.320 -0.001 0.000 0.252 289 A C -1.654 176.013 177.584 0.139 0.000 1.089 289 A CA -1.122 50.992 52.037 0.128 0.000 0.797 289 A CB 0.032 19.101 19.000 0.115 0.000 1.047 289 A HN 0.589 nan 8.150 nan 0.000 0.494 290 P HA -0.233 nan 4.420 nan 0.000 0.215 290 P C 1.765 179.147 177.300 0.137 0.000 1.163 290 P CA 2.634 65.805 63.100 0.119 0.000 0.894 290 P CB -0.085 31.655 31.700 0.067 0.000 0.791 291 S N -1.368 114.405 115.700 0.121 0.000 2.399 291 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 291 S C 1.614 176.318 174.600 0.174 0.000 1.022 291 S CA 1.367 59.659 58.200 0.154 0.000 0.983 291 S CB -1.259 62.012 63.200 0.117 0.000 0.803 291 S HN 0.109 nan 8.310 nan 0.000 0.480 292 D N 1.991 122.483 120.400 0.153 0.000 2.078 292 D HA -0.052 4.587 4.640 -0.001 0.000 0.193 292 D C 2.234 178.607 176.300 0.121 0.000 0.990 292 D CA 1.265 55.345 54.000 0.133 0.000 0.827 292 D CB -0.765 40.120 40.800 0.140 0.000 0.975 292 D HN 0.325 nan 8.370 nan 0.000 0.451 293 V N 0.748 120.752 119.914 0.150 0.000 2.332 293 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 293 V C 2.239 178.423 176.094 0.151 0.000 1.055 293 V CA 1.420 63.811 62.300 0.151 0.000 1.038 293 V CB -0.612 31.326 31.823 0.193 0.000 0.651 293 V HN 0.148 nan 8.190 nan 0.000 0.450 294 Y N 0.902 121.224 120.300 0.037 0.000 2.109 294 Y HA -0.277 4.273 4.550 -0.001 0.000 0.285 294 Y C 2.862 178.770 175.900 0.013 0.000 1.131 294 Y CA 2.160 60.268 58.100 0.013 0.000 1.121 294 Y CB -0.760 37.703 38.460 0.005 0.000 0.987 294 Y HN 0.314 nan 8.280 nan 0.000 0.495 295 Q N 0.004 119.817 119.800 0.021 0.000 2.118 295 Q HA -0.348 3.992 4.340 -0.001 0.000 0.211 295 Q C 2.003 177.945 176.000 -0.097 0.000 0.998 295 Q CA 2.638 58.410 55.803 -0.052 0.000 0.872 295 Q CB -0.371 28.388 28.738 0.036 0.000 0.925 295 Q HN 0.679 nan 8.270 nan 0.000 0.414 296 Q N -0.679 119.092 119.800 -0.047 0.000 2.212 296 Q HA 0.074 4.413 4.340 -0.001 0.000 0.199 296 Q C 2.098 178.064 176.000 -0.056 0.000 0.950 296 Q CA 0.747 56.529 55.803 -0.036 0.000 0.863 296 Q CB 0.380 29.118 28.738 -0.001 0.000 0.944 296 Q HN 0.455 nan 8.270 nan 0.000 0.465 297 L N -1.315 119.861 121.223 -0.078 0.000 2.425 297 L HA 0.193 4.532 4.340 -0.001 0.000 0.215 297 L C 1.964 178.753 176.870 -0.135 0.000 1.065 297 L CA 0.552 55.350 54.840 -0.070 0.000 0.842 297 L CB -0.018 42.033 42.059 -0.013 0.000 1.033 297 L HN 0.077 nan 8.230 nan 0.000 0.474 298 A N -0.410 122.240 122.820 -0.284 0.000 2.035 298 A HA 0.528 4.847 4.320 -0.001 0.000 0.208 298 A C 1.073 178.473 177.584 -0.307 0.000 1.206 298 A CA 0.782 52.612 52.037 -0.344 0.000 0.773 298 A CB 0.300 18.956 19.000 -0.573 0.000 0.878 298 A HN 0.404 nan 8.150 nan 0.000 0.469 299 G N 0.000 108.605 108.800 -0.326 0.000 5.446 299 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 299 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 299 G CA 0.000 44.980 45.100 -0.199 0.000 0.502 299 G HN 0.000 nan 8.290 nan 0.000 0.925