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 1ulq_1_F DATA FIRST_RESID 3 DATA SEQUENCE EAWIVEAVRT PIGKHGGALA SVRPDDLLAH ALSVLVDRSG VPKEEVEDVY DATA SEQUENCE AGCANQAGED NRNVARMALL LAGFPVEVAG CTVNRLCGSG LEAVAQAARA DATA SEQUENCE IWAGEGKVYI GSGVESMSRA PYAVPKPERG FPTGNLVMYD TTLGWRFVNP DATA SEQUENCE KMQALYGTES MGETAENLAE MYGIRREEQD RFALLSHQKA VRAWEEGRFQ DATA SEQUENCE DEVVPVPVKR GKEEILVEQD EGPRRDTSLE KLAALRPVFR EGGTVTAGNS DATA SEQUENCE SPLNDGAAAV LLVSDDYAKA HGLRPLARVR AIAVAGVPPR IMGIGPVPAT DATA SEQUENCE RKALERAGLS FSDLGLIELN EAFAAQALAV LREWSLSMED QRLNPNGGAI DATA SEQUENCE ALGHPLGASG ARILTTLVHE MRRRKVQFGL ATMCIGVGQG IAVVVEGM 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.610 176.600 0.016 0.000 1.382 3 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 3 E CB 0.000 29.750 29.700 0.083 0.000 0.812 4 A N 1.353 124.370 122.820 0.328 0.000 2.280 4 A HA 0.568 4.888 4.320 0.000 0.000 0.320 4 A C -1.251 176.589 177.584 0.427 0.000 1.366 4 A CA -0.374 51.828 52.037 0.275 0.000 0.938 4 A CB -0.125 18.974 19.000 0.164 0.000 1.157 4 A HN 0.196 nan 8.150 nan 0.000 0.536 5 W N 2.380 123.746 121.300 0.109 0.000 2.478 5 W HA 0.477 5.137 4.660 0.000 0.000 0.318 5 W C -0.224 176.332 176.519 0.062 0.000 1.062 5 W CA -1.527 55.870 57.345 0.086 0.000 1.210 5 W CB 0.831 30.346 29.460 0.091 0.000 1.325 5 W HN 0.423 nan 8.180 nan 0.000 0.496 6 I N 3.754 124.451 120.570 0.212 0.000 2.308 6 I HA -0.007 4.163 4.170 0.000 0.000 0.293 6 I C 0.843 177.006 176.117 0.077 0.000 1.078 6 I CA -0.009 61.359 61.300 0.113 0.000 1.292 6 I CB 0.839 38.873 38.000 0.057 0.000 1.423 6 I HN 0.184 nan 8.210 nan 0.000 0.493 7 V N 5.297 125.277 119.914 0.110 0.000 3.307 7 V HA 0.107 4.227 4.120 0.000 0.000 0.253 7 V C 0.405 176.532 176.094 0.055 0.000 1.149 7 V CA 0.950 63.304 62.300 0.091 0.000 1.112 7 V CB 0.023 31.936 31.823 0.151 0.000 0.777 7 V HN 0.703 nan 8.190 nan 0.000 0.464 8 E N -1.121 119.118 120.200 0.064 0.000 2.375 8 E HA 0.709 5.059 4.350 0.000 0.000 0.280 8 E C -1.192 175.467 176.600 0.097 0.000 0.972 8 E CA 0.035 56.479 56.400 0.073 0.000 0.782 8 E CB 2.239 31.991 29.700 0.087 0.000 1.229 8 E HN 0.156 nan 8.360 nan 0.000 0.439 9 A N 1.840 124.755 122.820 0.157 0.000 2.427 9 A HA 0.759 5.079 4.320 0.000 0.000 0.298 9 A C -1.523 176.179 177.584 0.197 0.000 1.036 9 A CA -0.522 51.627 52.037 0.187 0.000 0.701 9 A CB 1.221 20.357 19.000 0.226 0.000 1.250 9 A HN 0.310 nan 8.150 nan 0.000 0.412 10 V N 2.160 122.143 119.914 0.115 0.000 3.049 10 V HA 0.841 4.961 4.120 0.000 0.000 0.309 10 V C -0.375 175.748 176.094 0.048 0.000 1.148 10 V CA -0.761 61.580 62.300 0.069 0.000 0.990 10 V CB 2.361 34.230 31.823 0.077 0.000 1.039 10 V HN 1.235 nan 8.190 nan 0.000 0.430 11 R N 0.281 120.795 120.500 0.023 0.000 2.643 11 R HA 0.727 5.067 4.340 0.000 0.000 0.269 11 R C -0.700 175.609 176.300 0.016 0.000 1.037 11 R CA -0.482 55.629 56.100 0.019 0.000 0.894 11 R CB 1.984 32.285 30.300 0.002 0.000 1.238 11 R HN 0.752 nan 8.270 nan 0.000 0.459 12 T N -0.087 114.478 114.554 0.018 0.000 2.874 12 T HA 0.504 4.854 4.350 0.000 0.000 0.281 12 T C -1.956 172.748 174.700 0.006 0.000 0.994 12 T CA -1.706 60.402 62.100 0.012 0.000 1.015 12 T CB 1.186 70.054 68.868 -0.000 0.000 1.028 12 T HN 0.530 nan 8.240 nan 0.000 0.523 13 P HA 0.309 nan 4.420 nan 0.000 0.272 13 P C -0.553 176.741 177.300 -0.010 0.000 1.230 13 P CA -0.480 62.635 63.100 0.025 0.000 0.788 13 P CB 0.532 32.248 31.700 0.026 0.000 0.949 14 I N 0.975 121.536 120.570 -0.015 0.000 2.315 14 I HA 0.343 4.513 4.170 0.000 0.000 0.291 14 I C 1.204 177.305 176.117 -0.025 0.000 1.006 14 I CA -0.143 61.146 61.300 -0.018 0.000 1.265 14 I CB 1.029 39.021 38.000 -0.012 0.000 1.387 14 I HN 0.341 nan 8.210 nan 0.000 0.475 15 G N 5.407 114.193 108.800 -0.024 0.000 2.434 15 G HA2 0.412 4.372 3.960 0.000 0.000 0.330 15 G HA3 0.412 4.372 3.960 0.000 0.000 0.330 15 G C -0.546 174.351 174.900 -0.006 0.000 1.155 15 G CA -0.671 44.413 45.100 -0.027 0.000 0.917 15 G HN 0.485 nan 8.290 nan 0.000 0.493 16 K N -0.411 119.988 120.400 -0.002 0.000 2.219 16 K HA 0.087 4.407 4.320 0.000 0.000 0.258 16 K C -0.041 176.588 176.600 0.049 0.000 1.008 16 K CA -0.441 55.864 56.287 0.031 0.000 0.928 16 K CB 0.484 33.000 32.500 0.027 0.000 0.983 16 K HN 0.686 nan 8.250 nan 0.000 0.484 17 H N 0.127 119.190 119.070 -0.012 0.000 3.070 17 H HA 0.021 4.577 4.556 0.000 0.000 0.313 17 H C 0.941 176.261 175.328 -0.015 0.000 0.997 17 H CA 1.643 57.682 56.048 -0.015 0.000 1.438 17 H CB 0.076 29.833 29.762 -0.008 0.000 1.455 17 H HN 0.798 nan 8.280 nan 0.000 0.575 18 G N 3.174 111.711 108.800 -0.438 0.000 2.225 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.267 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.267 18 G C 0.697 175.516 174.900 -0.136 0.000 1.024 18 G CA 0.722 45.633 45.100 -0.315 0.000 0.784 18 G HN 1.042 nan 8.290 nan 0.000 0.507 19 G N -1.118 107.626 108.800 -0.095 0.000 2.882 19 G HA2 0.701 4.661 3.960 0.000 0.000 0.164 19 G HA3 0.701 4.661 3.960 0.000 0.000 0.164 19 G C 1.529 176.393 174.900 -0.060 0.000 1.429 19 G CA 0.947 46.012 45.100 -0.058 0.000 1.059 19 G HN 1.217 nan 8.290 nan 0.000 0.581 20 A N -1.001 121.786 122.820 -0.054 0.000 2.032 20 A HA 0.057 4.377 4.320 0.000 0.000 0.221 20 A C 1.915 179.463 177.584 -0.059 0.000 1.165 20 A CA 1.237 53.239 52.037 -0.057 0.000 0.645 20 A CB -0.411 18.551 19.000 -0.063 0.000 0.807 20 A HN 0.332 nan 8.150 nan 0.000 0.453 21 L N -1.680 119.508 121.223 -0.059 0.000 3.014 21 L HA 0.268 4.608 4.340 0.000 0.000 0.263 21 L C 2.078 178.913 176.870 -0.059 0.000 1.207 21 L CA 0.300 55.105 54.840 -0.058 0.000 1.017 21 L CB 0.171 42.197 42.059 -0.054 0.000 1.360 21 L HN 0.317 nan 8.230 nan 0.000 0.560 22 A N 0.416 123.193 122.820 -0.071 0.000 2.015 22 A HA -0.156 4.165 4.320 0.000 0.000 0.219 22 A C 2.430 179.973 177.584 -0.067 0.000 1.163 22 A CA 1.804 53.788 52.037 -0.089 0.000 0.646 22 A CB -0.220 18.706 19.000 -0.124 0.000 0.806 22 A HN 0.484 nan 8.150 nan 0.000 0.448 23 S N -0.801 114.866 115.700 -0.053 0.000 2.496 23 S HA 0.106 4.577 4.470 0.000 0.000 0.224 23 S C 0.482 175.065 174.600 -0.029 0.000 0.996 23 S CA 0.436 58.613 58.200 -0.039 0.000 0.927 23 S CB -0.577 62.603 63.200 -0.034 0.000 0.774 23 S HN 0.148 nan 8.310 nan 0.000 0.524 24 V N 4.641 124.536 119.914 -0.032 0.000 2.432 24 V HA 0.321 4.441 4.120 0.000 0.000 0.271 24 V C 0.580 176.667 176.094 -0.012 0.000 1.046 24 V CA -0.975 61.314 62.300 -0.019 0.000 0.945 24 V CB 0.386 32.191 31.823 -0.031 0.000 0.992 24 V HN 0.496 nan 8.190 nan 0.000 0.471 25 R N 6.678 127.178 120.500 0.001 0.000 2.543 25 R HA 0.269 4.609 4.340 0.000 0.000 0.277 25 R C -1.731 174.572 176.300 0.005 0.000 1.074 25 R CA -1.444 54.655 56.100 -0.001 0.000 1.076 25 R CB 0.120 30.421 30.300 0.003 0.000 0.993 25 R HN 0.398 nan 8.270 nan 0.000 0.459 26 P HA -0.298 nan 4.420 nan 0.000 0.216 26 P C 0.525 177.827 177.300 0.003 0.000 1.157 26 P CA 1.861 64.959 63.100 -0.002 0.000 0.880 26 P CB -0.007 31.687 31.700 -0.011 0.000 0.791 27 D N -0.059 120.341 120.400 -0.001 0.000 2.123 27 D HA -0.204 4.436 4.640 0.000 0.000 0.196 27 D C 1.537 177.842 176.300 0.009 0.000 0.992 27 D CA 1.389 55.386 54.000 -0.005 0.000 0.833 27 D CB -1.314 39.479 40.800 -0.011 0.000 0.954 27 D HN 0.118 nan 8.370 nan 0.000 0.455 28 D N -0.162 120.255 120.400 0.028 0.000 2.117 28 D HA -0.075 4.565 4.640 0.000 0.000 0.198 28 D C 2.192 178.569 176.300 0.128 0.000 0.982 28 D CA 0.320 54.358 54.000 0.065 0.000 0.828 28 D CB -0.323 40.524 40.800 0.078 0.000 0.967 28 D HN 0.165 nan 8.370 nan 0.000 0.464 29 L N 0.863 122.143 121.223 0.094 0.000 2.012 29 L HA -0.149 4.192 4.340 0.000 0.000 0.210 29 L C 2.159 179.089 176.870 0.100 0.000 1.073 29 L CA 1.325 56.224 54.840 0.098 0.000 0.748 29 L CB -0.758 41.320 42.059 0.032 0.000 0.891 29 L HN 0.019 nan 8.230 nan 0.000 0.431 30 L N -0.102 121.150 121.223 0.048 0.000 2.079 30 L HA -0.107 4.233 4.340 0.000 0.000 0.210 30 L C 2.497 179.381 176.870 0.023 0.000 1.081 30 L CA 2.082 56.937 54.840 0.025 0.000 0.752 30 L CB -1.264 40.789 42.059 -0.010 0.000 0.896 30 L HN 0.300 nan 8.230 nan 0.000 0.433 31 A N -1.452 121.376 122.820 0.014 0.000 1.940 31 A HA -0.270 4.050 4.320 0.000 0.000 0.219 31 A C 2.273 179.852 177.584 -0.007 0.000 1.176 31 A CA 1.785 53.810 52.037 -0.020 0.000 0.631 31 A CB -1.011 17.964 19.000 -0.042 0.000 0.814 31 A HN 0.683 nan 8.150 nan 0.000 0.446 32 H N -0.598 118.487 119.070 0.026 0.000 2.352 32 H HA -0.093 4.463 4.556 0.000 0.000 0.299 32 H C 2.563 177.918 175.328 0.046 0.000 1.097 32 H CA 1.603 57.673 56.048 0.036 0.000 1.311 32 H CB -0.237 29.539 29.762 0.023 0.000 1.377 32 H HN 0.538 nan 8.280 nan 0.000 0.504 33 A N 1.138 124.050 122.820 0.153 0.000 1.855 33 A HA -0.095 4.225 4.320 0.000 0.000 0.215 33 A C 2.751 180.394 177.584 0.099 0.000 1.191 33 A CA 0.896 52.997 52.037 0.107 0.000 0.613 33 A CB -0.910 18.134 19.000 0.074 0.000 0.829 33 A HN 0.271 nan 8.150 nan 0.000 0.442 34 L N -0.383 120.885 121.223 0.074 0.000 2.043 34 L HA -0.227 4.113 4.340 0.000 0.000 0.212 34 L C 2.890 179.918 176.870 0.264 0.000 1.075 34 L CA 1.720 56.619 54.840 0.099 0.000 0.752 34 L CB -0.674 41.332 42.059 -0.088 0.000 0.891 34 L HN 0.362 nan 8.230 nan 0.000 0.432 35 S N -0.552 115.277 115.700 0.215 0.000 2.356 35 S HA -0.137 4.333 4.470 0.000 0.000 0.223 35 S C 2.016 176.680 174.600 0.107 0.000 1.032 35 S CA 1.193 59.502 58.200 0.181 0.000 1.005 35 S CB -0.128 63.109 63.200 0.063 0.000 0.867 35 S HN 0.158 nan 8.310 nan 0.000 0.449 36 V N 2.031 122.005 119.914 0.100 0.000 2.343 36 V HA -0.150 3.970 4.120 0.000 0.000 0.247 36 V C 2.264 178.410 176.094 0.087 0.000 1.051 36 V CA 1.558 63.910 62.300 0.087 0.000 1.036 36 V CB -0.676 31.207 31.823 0.099 0.000 0.654 36 V HN 0.374 nan 8.190 nan 0.000 0.451 37 L N 0.157 121.444 121.223 0.107 0.000 1.990 37 L HA -0.175 4.165 4.340 0.000 0.000 0.213 37 L C 2.324 179.250 176.870 0.094 0.000 1.072 37 L CA 2.177 57.081 54.840 0.107 0.000 0.755 37 L CB -0.542 41.591 42.059 0.123 0.000 0.889 37 L HN 0.156 nan 8.230 nan 0.000 0.432 38 V N -0.413 119.560 119.914 0.099 0.000 2.488 38 V HA -0.196 3.924 4.120 0.000 0.000 0.246 38 V C 2.231 178.319 176.094 -0.011 0.000 1.046 38 V CA 1.605 63.924 62.300 0.032 0.000 1.053 38 V CB -0.814 30.981 31.823 -0.046 0.000 0.679 38 V HN 0.443 nan 8.190 nan 0.000 0.458 39 D N 1.106 121.502 120.400 -0.006 0.000 2.097 39 D HA -0.172 4.468 4.640 0.000 0.000 0.195 39 D C 2.249 178.554 176.300 0.007 0.000 0.989 39 D CA 1.462 55.454 54.000 -0.014 0.000 0.827 39 D CB -0.255 40.543 40.800 -0.005 0.000 0.966 39 D HN 0.544 nan 8.370 nan 0.000 0.456 40 R N 0.827 121.344 120.500 0.029 0.000 2.307 40 R HA 0.077 4.417 4.340 0.000 0.000 0.199 40 R C 2.041 178.365 176.300 0.039 0.000 1.000 40 R CA 0.832 56.954 56.100 0.036 0.000 1.023 40 R CB -0.301 30.029 30.300 0.050 0.000 0.908 40 R HN 0.098 nan 8.270 nan 0.000 0.473 41 S N 0.488 116.211 115.700 0.039 0.000 2.425 41 S HA 0.088 4.558 4.470 0.000 0.000 0.225 41 S C 1.599 176.223 174.600 0.040 0.000 1.024 41 S CA 0.545 58.773 58.200 0.047 0.000 0.951 41 S CB 0.006 63.240 63.200 0.056 0.000 0.796 41 S HN 0.561 nan 8.310 nan 0.000 0.498 42 G N 0.085 108.896 108.800 0.019 0.000 2.132 42 G HA2 -0.183 3.777 3.960 0.000 0.000 0.234 42 G HA3 -0.183 3.777 3.960 0.000 0.000 0.234 42 G C -0.113 174.790 174.900 0.004 0.000 0.989 42 G CA 0.053 45.160 45.100 0.012 0.000 0.676 42 G HN 0.888 nan 8.290 nan 0.000 0.522 43 V N 2.669 122.581 119.914 -0.002 0.000 2.378 43 V HA 0.483 4.603 4.120 0.000 0.000 0.288 43 V C -1.359 174.698 176.094 -0.062 0.000 1.016 43 V CA -1.613 60.679 62.300 -0.013 0.000 0.840 43 V CB 1.842 33.684 31.823 0.031 0.000 0.994 43 V HN 0.253 nan 8.190 nan 0.000 0.431 44 P HA 0.071 nan 4.420 nan 0.000 0.265 44 P C 0.504 177.705 177.300 -0.165 0.000 1.187 44 P CA 0.030 63.059 63.100 -0.117 0.000 0.766 44 P CB 1.180 32.827 31.700 -0.089 0.000 0.820 45 K N 2.019 122.247 120.400 -0.285 0.000 2.063 45 K HA -0.203 4.117 4.320 0.000 0.000 0.208 45 K C 1.927 178.416 176.600 -0.186 0.000 1.048 45 K CA 2.207 58.229 56.287 -0.441 0.000 0.928 45 K CB -0.211 31.768 32.500 -0.867 0.000 0.713 45 K HN 0.636 nan 8.250 nan 0.000 0.442 46 E N 0.839 120.961 120.200 -0.131 0.000 2.396 46 E HA -0.199 4.151 4.350 0.000 0.000 0.200 46 E C 1.251 177.820 176.600 -0.051 0.000 1.023 46 E CA 0.923 57.286 56.400 -0.062 0.000 0.857 46 E CB -0.011 29.659 29.700 -0.051 0.000 0.775 46 E HN 0.222 nan 8.360 nan 0.000 0.525 47 E N 0.871 121.033 120.200 -0.064 0.000 2.299 47 E HA 0.027 4.377 4.350 0.000 0.000 0.193 47 E C 0.309 176.833 176.600 -0.127 0.000 0.998 47 E CA 0.181 56.541 56.400 -0.066 0.000 0.851 47 E CB 0.325 30.007 29.700 -0.030 0.000 0.795 47 E HN 0.129 nan 8.360 nan 0.000 0.492 48 V N 2.658 122.521 119.914 -0.086 0.000 2.485 48 V HA -0.067 4.053 4.120 0.000 0.000 0.287 48 V C 1.591 177.574 176.094 -0.185 0.000 1.022 48 V CA 0.292 62.528 62.300 -0.106 0.000 1.067 48 V CB 1.110 32.983 31.823 0.084 0.000 0.967 48 V HN 0.098 nan 8.190 nan 0.000 0.479 49 E N 3.542 123.509 120.200 -0.389 0.000 2.051 49 E HA -0.035 4.315 4.350 0.000 0.000 0.189 49 E C 0.412 176.768 176.600 -0.407 0.000 0.979 49 E CA 1.149 57.273 56.400 -0.460 0.000 0.803 49 E CB 0.275 29.510 29.700 -0.775 0.000 0.761 49 E HN 0.847 nan 8.360 nan 0.000 0.451 50 D N -1.768 118.341 120.400 -0.484 0.000 2.654 50 D HA 0.274 4.914 4.640 0.000 0.000 0.231 50 D C -1.826 174.315 176.300 -0.264 0.000 1.239 50 D CA -0.618 53.188 54.000 -0.323 0.000 0.790 50 D CB 1.982 42.633 40.800 -0.248 0.000 1.480 50 D HN -0.127 nan 8.370 nan 0.000 0.442 51 V N 3.307 123.038 119.914 -0.305 0.000 2.376 51 V HA 0.403 4.523 4.120 0.000 0.000 0.287 51 V C -0.781 175.160 176.094 -0.255 0.000 1.015 51 V CA -0.630 61.535 62.300 -0.226 0.000 0.834 51 V CB 0.878 32.554 31.823 -0.245 0.000 1.001 51 V HN 0.475 nan 8.190 nan 0.000 0.428 52 Y N 2.759 123.059 120.300 0.000 0.000 2.308 52 Y HA 0.717 5.267 4.550 0.000 0.000 0.329 52 Y C 0.532 176.414 175.900 -0.030 0.000 1.111 52 Y CA -0.316 57.776 58.100 -0.014 0.000 1.179 52 Y CB 1.842 40.295 38.460 -0.012 0.000 1.201 52 Y HN 0.720 nan 8.280 nan 0.000 0.483 53 A N 1.989 124.886 122.820 0.129 0.000 2.455 53 A HA 0.715 5.035 4.320 0.000 0.000 0.300 53 A C -0.423 177.186 177.584 0.041 0.000 1.040 53 A CA -0.474 51.595 52.037 0.054 0.000 0.697 53 A CB 0.890 19.892 19.000 0.002 0.000 1.265 53 A HN 0.854 nan 8.150 nan 0.000 0.407 54 G N -0.398 108.415 108.800 0.022 0.000 2.356 54 G HA2 0.521 4.482 3.960 0.000 0.000 0.298 54 G HA3 0.521 4.482 3.960 0.000 0.000 0.298 54 G C -0.644 174.251 174.900 -0.009 0.000 1.145 54 G CA -0.266 44.837 45.100 0.004 0.000 0.850 54 G HN 1.499 nan 8.290 nan 0.000 0.487 55 C N 2.489 121.777 119.300 -0.019 0.000 2.817 55 C HA 0.588 5.048 4.460 0.000 0.000 0.385 55 C C 1.259 176.224 174.990 -0.041 0.000 1.050 55 C CA 0.110 59.109 59.018 -0.030 0.000 1.245 55 C CB 0.564 28.289 27.740 -0.025 0.000 1.706 55 C HN 1.053 nan 8.230 nan 0.000 0.488 56 A N 3.986 126.772 122.820 -0.057 0.000 2.014 56 A HA 0.082 4.402 4.320 0.000 0.000 0.218 56 A C 0.920 178.465 177.584 -0.065 0.000 1.163 56 A CA 1.407 53.402 52.037 -0.070 0.000 0.652 56 A CB -0.201 18.742 19.000 -0.095 0.000 0.808 56 A HN 0.922 nan 8.150 nan 0.000 0.449 57 N N -0.024 118.644 118.700 -0.053 0.000 2.609 57 N HA 0.224 4.964 4.740 0.000 0.000 0.268 57 N C -0.879 174.612 175.510 -0.031 0.000 1.106 57 N CA -0.248 52.777 53.050 -0.042 0.000 0.823 57 N CB 0.555 39.018 38.487 -0.040 0.000 1.263 57 N HN 0.283 nan 8.380 nan 0.000 0.533 58 Q N 2.260 122.042 119.800 -0.029 0.000 2.296 58 Q HA 0.235 4.576 4.340 0.000 0.000 0.273 58 Q C 0.842 176.832 176.000 -0.017 0.000 0.900 58 Q CA -0.245 55.544 55.803 -0.023 0.000 0.993 58 Q CB 0.826 29.549 28.738 -0.025 0.000 1.132 58 Q HN 0.602 nan 8.270 nan 0.000 0.439 59 A N -0.125 122.690 122.820 -0.009 0.000 2.220 59 A HA 0.350 4.670 4.320 0.000 0.000 0.211 59 A C 1.074 178.665 177.584 0.012 0.000 1.176 59 A CA 0.644 52.684 52.037 0.005 0.000 0.834 59 A CB 0.386 19.401 19.000 0.025 0.000 0.868 59 A HN 0.468 nan 8.150 nan 0.000 0.488 60 G N -0.831 107.970 108.800 0.001 0.000 3.310 60 G HA2 0.343 4.303 3.960 0.000 0.000 0.176 60 G HA3 0.343 4.303 3.960 0.000 0.000 0.176 60 G C 0.293 175.193 174.900 -0.001 0.000 1.307 60 G CA 0.021 45.123 45.100 0.002 0.000 0.935 60 G HN 0.216 nan 8.290 nan 0.000 0.628 61 E N 0.813 121.011 120.200 -0.004 0.000 2.510 61 E HA -0.042 4.308 4.350 0.000 0.000 0.202 61 E C 0.530 177.125 176.600 -0.008 0.000 1.072 61 E CA 0.948 57.345 56.400 -0.004 0.000 0.883 61 E CB 0.126 29.823 29.700 -0.004 0.000 0.818 61 E HN 0.501 nan 8.360 nan 0.000 0.548 62 D N -0.214 120.180 120.400 -0.011 0.000 2.424 62 D HA -0.042 4.598 4.640 0.000 0.000 0.220 62 D C -0.074 176.216 176.300 -0.016 0.000 1.150 62 D CA -0.440 53.551 54.000 -0.015 0.000 0.831 62 D CB -0.679 40.110 40.800 -0.018 0.000 0.981 62 D HN 0.110 nan 8.370 nan 0.000 0.500 63 N N 0.622 119.314 118.700 -0.013 0.000 2.467 63 N HA 0.114 4.854 4.740 0.000 0.000 0.262 63 N C -0.100 175.400 175.510 -0.016 0.000 1.234 63 N CA -0.610 52.432 53.050 -0.013 0.000 0.952 63 N CB 0.444 38.927 38.487 -0.008 0.000 1.158 63 N HN -0.043 nan 8.380 nan 0.000 0.463 64 R N -0.033 120.457 120.500 -0.018 0.000 3.209 64 R HA -0.251 4.089 4.340 0.000 0.000 0.252 64 R C -0.832 175.454 176.300 -0.023 0.000 0.958 64 R CA 0.473 56.562 56.100 -0.019 0.000 0.651 64 R CB -2.317 27.973 30.300 -0.017 0.000 1.142 64 R HN 1.001 nan 8.270 nan 0.000 0.441 65 N N -0.311 118.374 118.700 -0.024 0.000 2.590 65 N HA -0.143 4.597 4.740 0.000 0.000 0.273 65 N C 0.649 176.137 175.510 -0.037 0.000 1.210 65 N CA 0.926 53.958 53.050 -0.029 0.000 0.676 65 N CB -0.502 37.965 38.487 -0.033 0.000 0.881 65 N HN 0.183 nan 8.380 nan 0.000 0.550 66 V N 1.507 121.401 119.914 -0.034 0.000 2.392 66 V HA -0.274 3.846 4.120 0.000 0.000 0.249 66 V C 2.601 178.660 176.094 -0.059 0.000 1.059 66 V CA 2.490 64.766 62.300 -0.039 0.000 1.051 66 V CB -1.136 30.668 31.823 -0.031 0.000 0.658 66 V HN 0.737 nan 8.190 nan 0.000 0.455 67 A N 1.034 123.816 122.820 -0.064 0.000 1.873 67 A HA -0.332 3.988 4.320 0.000 0.000 0.218 67 A C 2.369 179.875 177.584 -0.131 0.000 1.193 67 A CA 2.718 54.696 52.037 -0.098 0.000 0.629 67 A CB -0.633 18.311 19.000 -0.094 0.000 0.826 67 A HN 0.498 nan 8.150 nan 0.000 0.447 68 R N -0.763 119.672 120.500 -0.108 0.000 2.096 68 R HA -0.062 4.278 4.340 0.000 0.000 0.235 68 R C 2.060 178.304 176.300 -0.094 0.000 1.127 68 R CA 2.046 58.082 56.100 -0.108 0.000 0.968 68 R CB -0.516 29.736 30.300 -0.080 0.000 0.861 68 R HN 0.488 nan 8.270 nan 0.000 0.440 69 M N -0.068 119.488 119.600 -0.073 0.000 2.067 69 M HA -0.017 4.463 4.480 0.000 0.000 0.260 69 M C 2.288 178.547 176.300 -0.068 0.000 1.069 69 M CA 1.952 57.218 55.300 -0.056 0.000 1.117 69 M CB -1.270 31.305 32.600 -0.041 0.000 1.334 69 M HN 0.321 nan 8.290 nan 0.000 0.407 70 A N 1.092 123.862 122.820 -0.084 0.000 1.883 70 A HA -0.171 4.149 4.320 0.000 0.000 0.217 70 A C 2.146 179.639 177.584 -0.152 0.000 1.186 70 A CA 1.998 53.977 52.037 -0.096 0.000 0.624 70 A CB -1.063 17.880 19.000 -0.096 0.000 0.822 70 A HN 0.548 nan 8.150 nan 0.000 0.444 71 L N -1.368 119.706 121.223 -0.248 0.000 2.083 71 L HA -0.061 4.279 4.340 0.000 0.000 0.209 71 L C 2.153 178.934 176.870 -0.147 0.000 1.083 71 L CA 1.709 56.291 54.840 -0.430 0.000 0.752 71 L CB -1.007 40.713 42.059 -0.566 0.000 0.899 71 L HN 0.279 nan 8.230 nan 0.000 0.433 72 L N -0.755 120.421 121.223 -0.078 0.000 2.017 72 L HA -0.166 4.174 4.340 0.000 0.000 0.208 72 L C 2.738 179.617 176.870 0.015 0.000 1.073 72 L CA 1.365 56.202 54.840 -0.006 0.000 0.745 72 L CB -0.478 41.569 42.059 -0.020 0.000 0.894 72 L HN 0.354 nan 8.230 nan 0.000 0.432 73 L N -0.414 120.802 121.223 -0.010 0.000 2.083 73 L HA -0.179 4.161 4.340 0.000 0.000 0.209 73 L C 2.535 179.412 176.870 0.011 0.000 1.083 73 L CA 1.043 55.880 54.840 -0.006 0.000 0.752 73 L CB -0.593 41.454 42.059 -0.020 0.000 0.899 73 L HN 0.246 nan 8.230 nan 0.000 0.433 74 A N -0.467 122.378 122.820 0.041 0.000 2.239 74 A HA 0.195 4.515 4.320 0.000 0.000 0.209 74 A C 1.716 179.424 177.584 0.207 0.000 1.171 74 A CA 0.839 52.947 52.037 0.119 0.000 0.768 74 A CB -0.608 18.504 19.000 0.187 0.000 0.790 74 A HN 0.574 nan 8.150 nan 0.000 0.478 75 G N -2.155 106.742 108.800 0.161 0.000 2.141 75 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 75 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 75 G C -0.058 174.922 174.900 0.133 0.000 0.982 75 G CA 0.061 45.223 45.100 0.104 0.000 0.662 75 G HN 0.285 nan 8.290 nan 0.000 0.527 76 F N 2.371 122.294 119.950 -0.045 0.000 2.459 76 F HA 0.424 4.951 4.527 0.000 0.000 0.346 76 F C -0.619 175.155 175.800 -0.045 0.000 1.128 76 F CA -1.991 55.981 58.000 -0.047 0.000 1.268 76 F CB 0.309 39.276 39.000 -0.055 0.000 1.161 76 F HN -0.065 nan 8.300 nan 0.000 0.583 77 P HA -0.016 nan 4.420 nan 0.000 0.270 77 P C 0.824 178.156 177.300 0.053 0.000 1.223 77 P CA -0.048 63.079 63.100 0.045 0.000 0.785 77 P CB 0.694 32.398 31.700 0.006 0.000 0.923 78 V N -0.286 119.642 119.914 0.023 0.000 2.867 78 V HA -0.223 3.897 4.120 0.000 0.000 0.260 78 V C 2.043 178.136 176.094 -0.002 0.000 1.099 78 V CA 1.926 64.231 62.300 0.009 0.000 1.122 78 V CB -1.675 30.149 31.823 0.000 0.000 0.708 78 V HN 0.689 nan 8.190 nan 0.000 0.490 79 E N 1.183 121.382 120.200 -0.001 0.000 2.208 79 E HA -0.041 4.309 4.350 0.000 0.000 0.193 79 E C 0.785 177.369 176.600 -0.027 0.000 0.988 79 E CA 0.596 56.987 56.400 -0.015 0.000 0.828 79 E CB -0.239 29.451 29.700 -0.016 0.000 0.763 79 E HN 0.522 nan 8.360 nan 0.000 0.478 80 V N 2.361 122.270 119.914 -0.009 0.000 2.485 80 V HA 0.189 4.309 4.120 0.000 0.000 0.287 80 V C 0.701 176.747 176.094 -0.080 0.000 1.022 80 V CA 0.302 62.583 62.300 -0.032 0.000 1.067 80 V CB 0.539 32.391 31.823 0.049 0.000 0.967 80 V HN 0.393 nan 8.190 nan 0.000 0.479 81 A N 4.389 127.138 122.820 -0.119 0.000 2.246 81 A HA 0.937 5.257 4.320 0.000 0.000 0.291 81 A C 0.456 177.927 177.584 -0.188 0.000 1.103 81 A CA 0.117 52.075 52.037 -0.133 0.000 0.844 81 A CB 1.090 20.015 19.000 -0.125 0.000 1.136 81 A HN 1.251 nan 8.150 nan 0.000 0.500 82 G N -2.244 106.443 108.800 -0.187 0.000 2.732 82 G HA2 0.528 4.488 3.960 0.000 0.000 0.296 82 G HA3 0.528 4.488 3.960 0.000 0.000 0.296 82 G C -1.370 173.421 174.900 -0.182 0.000 1.448 82 G CA 0.239 45.205 45.100 -0.223 0.000 0.911 82 G HN 1.663 nan 8.290 nan 0.000 0.528 83 C N 0.313 119.499 119.300 -0.189 0.000 3.086 83 C HA 0.885 5.345 4.460 0.000 0.000 0.311 83 C C -0.283 174.726 174.990 0.032 0.000 1.260 83 C CA -0.271 58.714 59.018 -0.054 0.000 1.426 83 C CB 1.192 28.939 27.740 0.012 0.000 1.826 83 C HN 0.872 nan 8.230 nan 0.000 0.474 84 T N 4.033 118.612 114.554 0.042 0.000 2.788 84 T HA 0.495 4.845 4.350 0.000 0.000 0.296 84 T C -0.292 174.438 174.700 0.050 0.000 1.009 84 T CA -0.242 61.882 62.100 0.041 0.000 0.949 84 T CB 1.047 69.917 68.868 0.003 0.000 0.946 84 T HN 0.630 nan 8.240 nan 0.000 0.453 85 V N 3.908 123.858 119.914 0.060 0.000 2.644 85 V HA 0.553 4.673 4.120 0.000 0.000 0.295 85 V C 0.167 176.259 176.094 -0.004 0.000 1.053 85 V CA -0.798 61.517 62.300 0.025 0.000 0.987 85 V CB 1.560 33.387 31.823 0.006 0.000 1.006 85 V HN 0.854 nan 8.190 nan 0.000 0.472 86 N N 3.078 121.768 118.700 -0.018 0.000 2.581 86 N HA 0.323 5.063 4.740 0.000 0.000 0.279 86 N C -0.581 174.906 175.510 -0.038 0.000 1.124 86 N CA -0.478 52.553 53.050 -0.030 0.000 0.833 86 N CB 1.126 39.593 38.487 -0.034 0.000 1.338 86 N HN 0.625 nan 8.380 nan 0.000 0.533 87 R N 5.065 125.541 120.500 -0.039 0.000 2.772 87 R HA 0.319 4.659 4.340 0.000 0.000 0.358 87 R C 0.194 176.469 176.300 -0.042 0.000 1.143 87 R CA -0.230 55.846 56.100 -0.040 0.000 1.153 87 R CB -0.347 29.933 30.300 -0.034 0.000 1.329 87 R HN 0.739 nan 8.270 nan 0.000 0.615 88 L N -1.527 119.662 121.223 -0.056 0.000 6.328 88 L HA -0.535 3.805 4.340 0.000 0.000 0.053 88 L C 1.558 178.400 176.870 -0.047 0.000 2.032 88 L CA 1.431 56.230 54.840 -0.068 0.000 1.701 88 L CB -1.441 40.569 42.059 -0.083 0.000 2.706 88 L HN 0.377 nan 8.230 nan 0.000 1.012 89 C N 0.057 119.339 119.300 -0.030 0.000 2.398 89 C HA -0.135 4.325 4.460 0.000 0.000 0.279 89 C C 2.075 177.102 174.990 0.061 0.000 1.250 89 C CA 1.080 60.118 59.018 0.034 0.000 1.786 89 C CB -1.761 26.051 27.740 0.121 0.000 2.018 89 C HN 0.840 nan 8.230 nan 0.000 0.494 90 G N -0.400 108.414 108.800 0.024 0.000 3.284 90 G HA2 0.148 4.108 3.960 0.000 0.000 0.236 90 G HA3 0.148 4.108 3.960 0.000 0.000 0.236 90 G C 1.339 176.242 174.900 0.004 0.000 1.158 90 G CA 0.426 45.539 45.100 0.022 0.000 0.774 90 G HN 0.519 nan 8.290 nan 0.000 0.545 91 S N 0.736 116.432 115.700 -0.006 0.000 2.400 91 S HA -0.105 4.365 4.470 0.000 0.000 0.232 91 S C 2.549 177.145 174.600 -0.007 0.000 1.025 91 S CA 1.164 59.354 58.200 -0.015 0.000 0.993 91 S CB -0.264 62.923 63.200 -0.022 0.000 0.808 91 S HN 0.498 nan 8.310 nan 0.000 0.478 92 G N 1.444 110.248 108.800 0.007 0.000 2.440 92 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 92 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 92 G C 1.335 176.240 174.900 0.009 0.000 1.154 92 G CA 0.729 45.838 45.100 0.014 0.000 0.767 92 G HN 0.384 nan 8.290 nan 0.000 0.552 93 L N 0.361 121.588 121.223 0.007 0.000 2.095 93 L HA 0.134 4.474 4.340 0.000 0.000 0.204 93 L C 2.643 179.490 176.870 -0.037 0.000 1.080 93 L CA 1.808 56.645 54.840 -0.004 0.000 0.759 93 L CB -0.495 41.569 42.059 0.010 0.000 0.914 93 L HN 0.306 nan 8.230 nan 0.000 0.439 94 E N -0.164 120.009 120.200 -0.045 0.000 2.171 94 E HA -0.238 4.112 4.350 0.000 0.000 0.197 94 E C 2.099 178.619 176.600 -0.135 0.000 0.997 94 E CA 1.497 57.847 56.400 -0.084 0.000 0.810 94 E CB -0.187 29.472 29.700 -0.069 0.000 0.738 94 E HN 0.446 nan 8.360 nan 0.000 0.467 95 A N -0.185 122.584 122.820 -0.085 0.000 1.902 95 A HA -0.122 4.199 4.320 0.000 0.000 0.217 95 A C 2.449 179.976 177.584 -0.095 0.000 1.181 95 A CA 1.646 53.642 52.037 -0.069 0.000 0.623 95 A CB -0.580 18.436 19.000 0.027 0.000 0.818 95 A HN 0.203 nan 8.150 nan 0.000 0.443 96 V N -0.245 119.625 119.914 -0.073 0.000 2.379 96 V HA -0.156 3.964 4.120 0.000 0.000 0.245 96 V C 3.022 179.008 176.094 -0.179 0.000 1.044 96 V CA 1.635 63.888 62.300 -0.078 0.000 1.036 96 V CB -1.376 30.425 31.823 -0.037 0.000 0.664 96 V HN 0.589 nan 8.190 nan 0.000 0.453 97 A N -0.357 122.349 122.820 -0.189 0.000 1.873 97 A HA -0.349 3.971 4.320 0.000 0.000 0.218 97 A C 2.188 179.545 177.584 -0.379 0.000 1.193 97 A CA 2.417 54.301 52.037 -0.255 0.000 0.629 97 A CB -0.684 18.213 19.000 -0.172 0.000 0.826 97 A HN 0.512 nan 8.150 nan 0.000 0.447 98 Q N -0.501 119.045 119.800 -0.423 0.000 2.096 98 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 98 Q C 2.236 177.844 176.000 -0.654 0.000 0.993 98 Q CA 2.403 57.806 55.803 -0.666 0.000 0.862 98 Q CB -0.618 27.445 28.738 -1.125 0.000 0.915 98 Q HN 0.649 nan 8.270 nan 0.000 0.416 99 A N 0.010 122.562 122.820 -0.447 0.000 1.858 99 A HA -0.125 4.195 4.320 0.000 0.000 0.216 99 A C 2.272 179.545 177.584 -0.519 0.000 1.190 99 A CA 2.111 53.974 52.037 -0.289 0.000 0.617 99 A CB -1.372 17.622 19.000 -0.009 0.000 0.827 99 A HN 0.486 nan 8.150 nan 0.000 0.443 100 A N -0.056 122.447 122.820 -0.529 0.000 1.873 100 A HA -0.258 4.062 4.320 0.000 0.000 0.218 100 A C 2.209 179.109 177.584 -1.141 0.000 1.193 100 A CA 1.873 53.407 52.037 -0.838 0.000 0.629 100 A CB -0.646 17.787 19.000 -0.946 0.000 0.826 100 A HN 0.566 nan 8.150 nan 0.000 0.447 101 R N -0.690 119.262 120.500 -0.913 0.000 2.170 101 R HA -0.127 4.213 4.340 0.000 0.000 0.242 101 R C 2.309 178.444 176.300 -0.276 0.000 1.145 101 R CA 1.104 56.905 56.100 -0.498 0.000 0.984 101 R CB -0.441 29.693 30.300 -0.278 0.000 0.869 101 R HN 0.573 nan 8.270 nan 0.000 0.455 102 A N 1.044 123.609 122.820 -0.426 0.000 1.898 102 A HA -0.042 4.278 4.320 0.000 0.000 0.214 102 A C 2.103 179.519 177.584 -0.281 0.000 1.183 102 A CA 0.714 52.523 52.037 -0.380 0.000 0.622 102 A CB -0.228 18.325 19.000 -0.746 0.000 0.824 102 A HN 0.126 nan 8.150 nan 0.000 0.444 103 I N -1.504 118.843 120.570 -0.372 0.000 2.226 103 I HA -0.283 3.887 4.170 0.000 0.000 0.245 103 I C 2.380 178.559 176.117 0.103 0.000 1.100 103 I CA 1.041 62.285 61.300 -0.094 0.000 1.374 103 I CB -0.338 37.603 38.000 -0.097 0.000 1.057 103 I HN 0.479 nan 8.210 nan 0.000 0.413 104 W N 0.793 122.052 121.300 -0.068 0.000 2.363 104 W HA -0.083 4.577 4.660 0.000 0.000 0.296 104 W C 2.612 179.111 176.519 -0.034 0.000 1.212 104 W CA 0.943 58.261 57.345 -0.044 0.000 1.260 104 W CB -1.131 28.304 29.460 -0.043 0.000 1.131 104 W HN 0.113 nan 8.180 nan 0.000 0.530 105 A N -0.160 122.775 122.820 0.192 0.000 2.235 105 A HA 0.363 4.683 4.320 0.000 0.000 0.208 105 A C 1.746 179.384 177.584 0.089 0.000 1.172 105 A CA 1.017 53.121 52.037 0.112 0.000 0.786 105 A CB -1.042 18.001 19.000 0.072 0.000 0.804 105 A HN 0.536 nan 8.150 nan 0.000 0.479 106 G N -0.202 108.658 108.800 0.101 0.000 2.338 106 G HA2 -0.266 3.695 3.960 0.000 0.000 0.296 106 G HA3 -0.266 3.695 3.960 0.000 0.000 0.296 106 G C 0.362 175.318 174.900 0.094 0.000 1.040 106 G CA 0.748 45.902 45.100 0.090 0.000 1.004 106 G HN 0.668 nan 8.290 nan 0.000 0.509 107 E N -0.169 120.104 120.200 0.121 0.000 2.068 107 E HA 0.284 4.634 4.350 0.000 0.000 0.201 107 E C 1.873 178.577 176.600 0.173 0.000 0.947 107 E CA 0.212 56.697 56.400 0.141 0.000 0.909 107 E CB -0.110 29.689 29.700 0.165 0.000 1.015 107 E HN 0.480 nan 8.360 nan 0.000 0.484 108 G N 0.436 109.430 108.800 0.323 0.000 2.547 108 G HA2 0.184 4.144 3.960 0.000 0.000 0.291 108 G HA3 0.184 4.144 3.960 0.000 0.000 0.291 108 G C 0.432 175.453 174.900 0.202 0.000 1.211 108 G CA -0.296 44.912 45.100 0.180 0.000 0.950 108 G HN -0.001 nan 8.290 nan 0.000 0.504 109 K N -1.222 119.168 120.400 -0.017 0.000 2.391 109 K HA 0.220 4.540 4.320 0.000 0.000 0.197 109 K C -0.227 176.216 176.600 -0.262 0.000 1.087 109 K CA 0.186 56.428 56.287 -0.075 0.000 1.012 109 K CB 1.531 33.990 32.500 -0.068 0.000 0.925 109 K HN 0.181 nan 8.250 nan 0.000 0.547 110 V N 2.050 121.762 119.914 -0.336 0.000 2.525 110 V HA 0.382 4.502 4.120 0.000 0.000 0.299 110 V C -1.435 174.473 176.094 -0.310 0.000 1.034 110 V CA -0.824 61.284 62.300 -0.320 0.000 0.863 110 V CB 1.233 32.784 31.823 -0.453 0.000 0.999 110 V HN 0.050 nan 8.190 nan 0.000 0.423 111 Y N 3.865 124.121 120.300 -0.072 0.000 2.581 111 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 111 Y C -0.107 175.796 175.900 0.005 0.000 1.036 111 Y CA -0.900 57.185 58.100 -0.025 0.000 1.042 111 Y CB 2.256 40.724 38.460 0.012 0.000 1.289 111 Y HN 0.405 nan 8.280 nan 0.000 0.471 112 I N 1.489 122.165 120.570 0.177 0.000 2.465 112 I HA 0.565 4.735 4.170 0.000 0.000 0.291 112 I C -0.103 176.101 176.117 0.145 0.000 1.014 112 I CA -0.719 60.651 61.300 0.117 0.000 1.093 112 I CB 1.950 39.977 38.000 0.044 0.000 1.267 112 I HN 0.784 nan 8.210 nan 0.000 0.431 113 G N 3.835 112.705 108.800 0.116 0.000 2.502 113 G HA2 0.626 4.586 3.960 0.000 0.000 0.311 113 G HA3 0.626 4.586 3.960 0.000 0.000 0.311 113 G C -0.567 174.375 174.900 0.070 0.000 1.270 113 G CA -0.225 44.939 45.100 0.106 0.000 0.948 113 G HN 0.668 nan 8.290 nan 0.000 0.487 114 S N 1.025 116.762 115.700 0.063 0.000 2.776 114 S HA 0.957 5.427 4.470 0.000 0.000 0.292 114 S C -0.268 174.350 174.600 0.030 0.000 1.187 114 S CA -0.345 57.879 58.200 0.040 0.000 0.834 114 S CB 1.890 65.104 63.200 0.025 0.000 1.199 114 S HN 1.769 nan 8.310 nan 0.000 0.514 115 G N -0.933 107.879 108.800 0.020 0.000 2.667 115 G HA2 0.631 4.592 3.960 0.000 0.000 0.294 115 G HA3 0.631 4.592 3.960 0.000 0.000 0.294 115 G C -2.006 172.897 174.900 0.005 0.000 1.467 115 G CA -0.216 44.890 45.100 0.011 0.000 0.852 115 G HN 1.424 nan 8.290 nan 0.000 0.521 116 V N -0.219 119.691 119.914 -0.006 0.000 3.120 116 V HA 0.913 5.033 4.120 0.000 0.000 0.303 116 V C -1.794 174.287 176.094 -0.022 0.000 1.238 116 V CA -0.715 61.579 62.300 -0.009 0.000 1.008 116 V CB 2.447 34.266 31.823 -0.007 0.000 1.064 116 V HN 1.084 nan 8.190 nan 0.000 0.434 117 E N 2.214 122.400 120.200 -0.025 0.000 2.406 117 E HA 0.486 4.836 4.350 0.000 0.000 0.297 117 E C -1.644 174.939 176.600 -0.028 0.000 0.917 117 E CA 0.003 56.380 56.400 -0.037 0.000 0.795 117 E CB 2.106 31.768 29.700 -0.064 0.000 1.285 117 E HN 0.613 nan 8.360 nan 0.000 0.400 118 S N 5.322 121.008 115.700 -0.023 0.000 2.516 118 S HA 0.307 4.777 4.470 0.000 0.000 0.268 118 S C 0.671 175.268 174.600 -0.005 0.000 1.251 118 S CA -0.397 57.794 58.200 -0.016 0.000 1.153 118 S CB 0.108 63.297 63.200 -0.019 0.000 1.009 118 S HN 0.712 nan 8.310 nan 0.000 0.479 119 M N 1.848 121.461 119.600 0.020 0.000 2.476 119 M HA -0.007 4.473 4.480 0.000 0.000 0.262 119 M C 2.021 178.420 176.300 0.165 0.000 1.079 119 M CA 0.669 56.008 55.300 0.064 0.000 1.104 119 M CB -0.191 32.442 32.600 0.056 0.000 1.409 119 M HN 0.491 nan 8.290 nan 0.000 0.467 120 S N 0.628 116.375 115.700 0.078 0.000 2.371 120 S HA -0.016 4.454 4.470 0.000 0.000 0.224 120 S C 1.676 176.227 174.600 -0.082 0.000 1.029 120 S CA 1.050 59.176 58.200 -0.123 0.000 0.978 120 S CB -0.114 62.951 63.200 -0.225 0.000 0.833 120 S HN 0.488 nan 8.310 nan 0.000 0.466 121 R N 1.142 121.612 120.500 -0.051 0.000 2.388 121 R HA 0.359 4.699 4.340 0.000 0.000 0.247 121 R C 0.278 176.545 176.300 -0.054 0.000 0.931 121 R CA -0.156 55.912 56.100 -0.054 0.000 1.082 121 R CB 0.085 30.360 30.300 -0.041 0.000 1.135 121 R HN 0.224 nan 8.270 nan 0.000 0.525 122 A N 3.767 126.559 122.820 -0.046 0.000 2.548 122 A HA 0.142 4.462 4.320 0.000 0.000 0.247 122 A C -1.751 175.753 177.584 -0.133 0.000 1.067 122 A CA -0.914 51.086 52.037 -0.061 0.000 0.757 122 A CB -0.098 18.875 19.000 -0.045 0.000 0.996 122 A HN 0.051 nan 8.150 nan 0.000 0.504 123 P HA 0.211 nan 4.420 nan 0.000 0.286 123 P C -0.888 176.326 177.300 -0.143 0.000 1.293 123 P CA 0.008 63.043 63.100 -0.110 0.000 0.770 123 P CB 0.394 32.100 31.700 0.010 0.000 1.206 124 Y N -1.418 118.931 120.300 0.083 0.000 2.420 124 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 124 Y C 0.571 176.557 175.900 0.143 0.000 1.094 124 Y CA -0.832 57.331 58.100 0.104 0.000 1.126 124 Y CB 1.603 40.105 38.460 0.071 0.000 1.217 124 Y HN 0.353 nan 8.280 nan 0.000 0.462 125 A N 2.398 125.448 122.820 0.384 0.000 2.318 125 A HA 0.762 5.082 4.320 0.000 0.000 0.317 125 A C -1.433 176.414 177.584 0.439 0.000 1.159 125 A CA -0.651 51.637 52.037 0.418 0.000 0.799 125 A CB 0.560 19.902 19.000 0.571 0.000 1.194 125 A HN 0.508 nan 8.150 nan 0.000 0.479 126 V N 3.766 123.895 119.914 0.358 0.000 2.495 126 V HA 0.420 4.540 4.120 0.000 0.000 0.298 126 V C -2.175 174.127 176.094 0.347 0.000 1.031 126 V CA -1.526 60.937 62.300 0.272 0.000 0.871 126 V CB 1.262 33.168 31.823 0.138 0.000 0.988 126 V HN 0.874 nan 8.190 nan 0.000 0.432 127 P HA 0.221 nan 4.420 nan 0.000 0.270 127 P C -0.475 176.940 177.300 0.193 0.000 1.223 127 P CA -0.302 63.028 63.100 0.384 0.000 0.785 127 P CB 0.572 32.479 31.700 0.345 0.000 0.923 128 K N 2.267 122.753 120.400 0.143 0.000 2.143 128 K HA 0.368 4.688 4.320 0.000 0.000 0.272 128 K C -2.121 174.515 176.600 0.060 0.000 1.001 128 K CA -1.533 54.800 56.287 0.076 0.000 0.915 128 K CB 0.268 32.795 32.500 0.045 0.000 1.047 128 K HN 0.372 nan 8.250 nan 0.000 0.458 129 P HA 0.074 nan 4.420 nan 0.000 0.272 129 P C -0.358 176.947 177.300 0.009 0.000 1.223 129 P CA -0.064 63.045 63.100 0.015 0.000 0.784 129 P CB 0.690 32.380 31.700 -0.017 0.000 0.923 130 E N -0.177 120.031 120.200 0.012 0.000 2.465 130 E HA 0.078 4.428 4.350 0.000 0.000 0.209 130 E C 0.692 177.293 176.600 0.001 0.000 0.951 130 E CA -0.119 56.287 56.400 0.011 0.000 0.997 130 E CB 0.680 30.394 29.700 0.023 0.000 1.025 130 E HN 0.296 nan 8.360 nan 0.000 0.500 131 R N -0.234 120.265 120.500 -0.003 0.000 2.902 131 R HA 0.381 4.721 4.340 0.000 0.000 0.258 131 R C 0.928 177.203 176.300 -0.042 0.000 1.071 131 R CA -0.019 56.080 56.100 -0.001 0.000 1.024 131 R CB 1.063 31.377 30.300 0.024 0.000 1.184 131 R HN 0.035 nan 8.270 nan 0.000 0.492 132 G N 1.174 109.955 108.800 -0.032 0.000 2.705 132 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 132 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 132 G C -0.073 174.630 174.900 -0.327 0.000 1.321 132 G CA 0.463 45.469 45.100 -0.156 0.000 0.826 132 G HN 0.395 nan 8.290 nan 0.000 0.595 133 F N 2.601 122.557 119.950 0.011 0.000 2.311 133 F HA 0.441 4.968 4.527 0.000 0.000 0.371 133 F C -1.966 173.840 175.800 0.010 0.000 1.083 133 F CA -2.184 55.822 58.000 0.010 0.000 1.113 133 F CB 1.465 40.470 39.000 0.007 0.000 1.349 133 F HN -0.002 nan 8.300 nan 0.000 0.470 134 P HA 0.251 nan 4.420 nan 0.000 0.272 134 P C -0.385 176.959 177.300 0.074 0.000 1.254 134 P CA -0.166 62.974 63.100 0.067 0.000 0.795 134 P CB 0.680 32.398 31.700 0.031 0.000 1.022 135 T N -0.415 114.169 114.554 0.050 0.000 2.993 135 T HA 0.632 4.982 4.350 0.000 0.000 0.312 135 T C -0.718 173.997 174.700 0.026 0.000 1.115 135 T CA 0.160 62.284 62.100 0.039 0.000 1.027 135 T CB 1.379 70.269 68.868 0.038 0.000 1.116 135 T HN 0.827 nan 8.240 nan 0.000 0.464 136 G N 3.050 111.860 108.800 0.017 0.000 2.742 136 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 136 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 136 G C -1.079 173.821 174.900 -0.001 0.000 1.220 136 G CA -1.199 43.905 45.100 0.007 0.000 0.783 136 G HN 0.698 nan 8.290 nan 0.000 0.646 137 N N -0.059 118.634 118.700 -0.012 0.000 2.479 137 N HA 0.502 5.242 4.740 0.000 0.000 0.257 137 N C 0.665 176.154 175.510 -0.035 0.000 1.232 137 N CA 0.132 53.167 53.050 -0.026 0.000 0.920 137 N CB 0.852 39.318 38.487 -0.035 0.000 1.105 137 N HN 0.558 nan 8.380 nan 0.000 0.444 138 L N 0.469 121.662 121.223 -0.049 0.000 2.304 138 L HA 0.589 4.929 4.340 0.000 0.000 0.268 138 L C -0.117 176.676 176.870 -0.129 0.000 1.010 138 L CA -1.177 53.624 54.840 -0.065 0.000 0.813 138 L CB 1.570 43.607 42.059 -0.036 0.000 1.315 138 L HN 0.049 nan 8.230 nan 0.000 0.445 139 V N 1.615 121.406 119.914 -0.205 0.000 2.513 139 V HA 0.411 4.531 4.120 0.000 0.000 0.299 139 V C -0.057 175.797 176.094 -0.400 0.000 1.035 139 V CA -0.432 61.645 62.300 -0.373 0.000 0.889 139 V CB 1.898 33.337 31.823 -0.640 0.000 0.988 139 V HN 0.625 nan 8.190 nan 0.000 0.440 140 M N 5.233 124.640 119.600 -0.322 0.000 2.055 140 M HA 0.442 4.922 4.480 0.000 0.000 0.346 140 M C -1.292 174.939 176.300 -0.114 0.000 1.074 140 M CA -0.346 54.850 55.300 -0.172 0.000 1.009 140 M CB 0.732 33.203 32.600 -0.215 0.000 1.423 140 M HN 0.537 nan 8.290 nan 0.000 0.410 141 Y N 1.028 121.330 120.300 0.004 0.000 2.425 141 Y HA 0.063 4.613 4.550 0.000 0.000 0.331 141 Y C 0.630 176.643 175.900 0.188 0.000 1.157 141 Y CA -0.178 57.940 58.100 0.030 0.000 1.372 141 Y CB 0.311 38.698 38.460 -0.122 0.000 1.253 141 Y HN 0.503 nan 8.280 nan 0.000 0.536 142 D N 1.857 122.443 120.400 0.311 0.000 2.380 142 D HA 0.045 4.685 4.640 0.000 0.000 0.230 142 D C 0.881 177.239 176.300 0.097 0.000 1.154 142 D CA -0.328 53.772 54.000 0.166 0.000 0.859 142 D CB 0.710 41.589 40.800 0.131 0.000 1.045 142 D HN 0.660 nan 8.370 nan 0.000 0.495 143 T N 0.090 114.677 114.554 0.055 0.000 3.155 143 T HA -0.096 4.254 4.350 0.000 0.000 0.264 143 T C 1.545 176.240 174.700 -0.008 0.000 1.160 143 T CA 0.642 62.766 62.100 0.040 0.000 1.075 143 T CB -0.197 68.693 68.868 0.036 0.000 0.921 143 T HN 0.265 nan 8.240 nan 0.000 0.533 144 T N 1.620 116.158 114.554 -0.026 0.000 2.942 144 T HA 0.276 4.626 4.350 0.000 0.000 0.265 144 T C 1.014 175.690 174.700 -0.040 0.000 1.062 144 T CA 0.440 62.517 62.100 -0.038 0.000 1.139 144 T CB -0.228 68.615 68.868 -0.042 0.000 0.883 144 T HN 0.388 nan 8.240 nan 0.000 0.468 145 L N -0.770 120.450 121.223 -0.005 0.000 2.977 145 L HA 0.535 4.875 4.340 0.000 0.000 0.175 145 L C 1.930 178.802 176.870 0.005 0.000 1.360 145 L CA -0.517 54.333 54.840 0.016 0.000 1.392 145 L CB -0.383 41.714 42.059 0.064 0.000 2.342 145 L HN 0.151 nan 8.230 nan 0.000 0.524 146 G N -2.008 106.811 108.800 0.033 0.000 3.198 146 G HA2 0.102 4.062 3.960 0.000 0.000 0.203 146 G HA3 0.102 4.062 3.960 0.000 0.000 0.203 146 G C -1.191 173.685 174.900 -0.040 0.000 1.950 146 G CA -0.605 44.465 45.100 -0.050 0.000 0.798 146 G HN 0.430 nan 8.290 nan 0.000 0.720 147 W N 2.563 123.895 121.300 0.053 0.000 2.343 147 W HA 0.405 5.065 4.660 0.000 0.000 0.337 147 W C 1.101 177.641 176.519 0.034 0.000 1.320 147 W CA 0.303 57.674 57.345 0.042 0.000 1.290 147 W CB 0.300 29.789 29.460 0.049 0.000 1.206 147 W HN 0.403 nan 8.180 nan 0.000 0.565 148 R N 2.201 122.834 120.500 0.220 0.000 2.716 148 R HA 0.521 4.861 4.340 0.000 0.000 0.271 148 R C -0.643 175.523 176.300 -0.224 0.000 1.028 148 R CA -1.395 54.590 56.100 -0.192 0.000 0.883 148 R CB 0.582 30.699 30.300 -0.305 0.000 1.250 148 R HN 0.383 nan 8.270 nan 0.000 0.465 149 F N -0.386 119.029 119.950 -0.892 0.000 3.079 149 F HA -0.216 4.311 4.527 0.000 0.000 0.274 149 F C 0.336 176.093 175.800 -0.073 0.000 0.940 149 F CA 0.441 58.209 58.000 -0.386 0.000 0.932 149 F CB -1.365 37.462 39.000 -0.289 0.000 0.891 149 F HN 0.309 nan 8.300 nan 0.000 0.722 150 V N 0.626 120.612 119.914 0.120 0.000 2.752 150 V HA -0.174 3.946 4.120 0.000 0.000 0.306 150 V C 0.879 177.035 176.094 0.103 0.000 1.099 150 V CA 0.317 62.700 62.300 0.138 0.000 1.240 150 V CB 0.522 32.383 31.823 0.063 0.000 0.887 150 V HN 0.388 nan 8.190 nan 0.000 0.499 151 N N 6.348 125.101 118.700 0.087 0.000 2.419 151 N HA 0.263 5.003 4.740 0.000 0.000 0.264 151 N C -1.678 173.840 175.510 0.013 0.000 1.031 151 N CA -2.009 51.079 53.050 0.063 0.000 0.951 151 N CB 2.004 40.539 38.487 0.079 0.000 1.101 151 N HN 0.230 nan 8.380 nan 0.000 0.488 152 P HA -0.147 nan 4.420 nan 0.000 0.215 152 P C 0.760 178.044 177.300 -0.026 0.000 1.157 152 P CA 1.838 64.931 63.100 -0.012 0.000 0.874 152 P CB 0.368 32.069 31.700 0.001 0.000 0.790 153 K N -1.465 118.929 120.400 -0.010 0.000 2.152 153 K HA -0.169 4.151 4.320 0.000 0.000 0.206 153 K C 2.090 178.676 176.600 -0.024 0.000 1.048 153 K CA 1.538 57.815 56.287 -0.017 0.000 0.933 153 K CB -0.487 32.015 32.500 0.002 0.000 0.721 153 K HN 0.102 nan 8.250 nan 0.000 0.447 154 M N 0.899 120.494 119.600 -0.008 0.000 2.123 154 M HA -0.134 4.346 4.480 0.000 0.000 0.263 154 M C 2.082 178.333 176.300 -0.082 0.000 1.069 154 M CA 1.634 56.935 55.300 0.002 0.000 1.133 154 M CB -0.131 32.483 32.600 0.023 0.000 1.356 154 M HN -0.049 nan 8.290 nan 0.000 0.415 155 Q N -0.055 119.667 119.800 -0.130 0.000 2.181 155 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 155 Q C 2.031 177.959 176.000 -0.120 0.000 0.980 155 Q CA 1.983 57.689 55.803 -0.162 0.000 0.862 155 Q CB -0.534 28.122 28.738 -0.138 0.000 0.905 155 Q HN 0.682 nan 8.270 nan 0.000 0.429 156 A N -0.036 122.724 122.820 -0.101 0.000 1.898 156 A HA -0.072 4.248 4.320 0.000 0.000 0.214 156 A C 2.240 179.729 177.584 -0.158 0.000 1.183 156 A CA 0.723 52.696 52.037 -0.105 0.000 0.622 156 A CB -0.545 18.405 19.000 -0.083 0.000 0.824 156 A HN 0.322 nan 8.150 nan 0.000 0.444 157 L N -2.012 119.085 121.223 -0.209 0.000 1.973 157 L HA -0.056 4.284 4.340 0.000 0.000 0.208 157 L C 0.626 177.120 176.870 -0.627 0.000 1.073 157 L CA 0.924 55.494 54.840 -0.450 0.000 0.746 157 L CB -0.453 41.295 42.059 -0.517 0.000 0.891 157 L HN 0.458 nan 8.230 nan 0.000 0.433 158 Y N -1.649 118.622 120.300 -0.048 0.000 2.598 158 Y HA 0.544 5.094 4.550 0.000 0.000 0.340 158 Y C 0.801 176.635 175.900 -0.110 0.000 1.038 158 Y CA -0.913 57.157 58.100 -0.049 0.000 1.100 158 Y CB 0.843 39.297 38.460 -0.009 0.000 1.281 158 Y HN -0.091 nan 8.280 nan 0.000 0.488 159 G N -0.318 108.505 108.800 0.038 0.000 2.489 159 G HA2 0.403 4.363 3.960 0.000 0.000 0.271 159 G HA3 0.403 4.363 3.960 0.000 0.000 0.271 159 G C -0.120 174.607 174.900 -0.289 0.000 1.427 159 G CA -0.147 44.890 45.100 -0.105 0.000 1.057 159 G HN 0.693 nan 8.290 nan 0.000 0.532 160 T N -1.890 112.405 114.554 -0.432 0.000 3.584 160 T HA 0.367 4.717 4.350 0.000 0.000 0.259 160 T C -0.061 174.412 174.700 -0.378 0.000 1.009 160 T CA -0.391 61.105 62.100 -1.006 0.000 1.103 160 T CB 0.019 68.144 68.868 -1.237 0.000 1.099 160 T HN 0.473 nan 8.240 nan 0.000 0.539 161 E N 2.154 122.325 120.200 -0.048 0.000 2.392 161 E HA 0.310 4.660 4.350 0.000 0.000 0.264 161 E C 0.512 177.257 176.600 0.242 0.000 1.024 161 E CA -0.289 56.157 56.400 0.076 0.000 0.903 161 E CB 0.712 30.437 29.700 0.043 0.000 0.963 161 E HN 0.666 nan 8.360 nan 0.000 0.432 162 S N 2.555 118.365 115.700 0.182 0.000 2.600 162 S HA 0.083 4.553 4.470 0.000 0.000 0.265 162 S C 1.380 175.991 174.600 0.019 0.000 1.325 162 S CA -0.738 57.570 58.200 0.179 0.000 1.002 162 S CB 0.786 64.086 63.200 0.167 0.000 0.921 162 S HN 0.463 nan 8.310 nan 0.000 0.554 163 M N 1.473 121.084 119.600 0.019 0.000 2.080 163 M HA -0.068 4.412 4.480 0.000 0.000 0.260 163 M C 2.467 178.487 176.300 -0.466 0.000 1.068 163 M CA 2.087 57.381 55.300 -0.010 0.000 1.109 163 M CB -2.306 30.439 32.600 0.241 0.000 1.342 163 M HN 0.987 nan 8.290 nan 0.000 0.405 164 G N 0.046 108.385 108.800 -0.768 0.000 2.469 164 G HA2 -0.229 3.732 3.960 0.000 0.000 0.220 164 G HA3 -0.229 3.732 3.960 0.000 0.000 0.220 164 G C 1.500 175.606 174.900 -1.323 0.000 1.136 164 G CA 0.912 44.749 45.100 -2.105 0.000 0.759 164 G HN 0.559 nan 8.290 nan 0.000 0.562 165 E N -0.049 119.788 120.200 -0.606 0.000 2.106 165 E HA -0.115 4.235 4.350 0.000 0.000 0.192 165 E C 2.917 179.352 176.600 -0.274 0.000 0.984 165 E CA 1.414 57.653 56.400 -0.268 0.000 0.806 165 E CB -0.242 29.414 29.700 -0.074 0.000 0.750 165 E HN 0.602 nan 8.360 nan 0.000 0.458 166 T N -0.638 113.746 114.554 -0.284 0.000 2.833 166 T HA -0.062 4.288 4.350 0.000 0.000 0.269 166 T C 2.060 176.586 174.700 -0.290 0.000 1.054 166 T CA 1.018 62.995 62.100 -0.205 0.000 1.135 166 T CB -0.150 68.641 68.868 -0.129 0.000 0.869 166 T HN 0.134 nan 8.240 nan 0.000 0.466 167 A N 1.746 124.233 122.820 -0.555 0.000 1.902 167 A HA -0.067 4.253 4.320 0.000 0.000 0.217 167 A C 2.485 179.873 177.584 -0.326 0.000 1.181 167 A CA 1.373 53.070 52.037 -0.567 0.000 0.623 167 A CB -0.537 17.757 19.000 -1.176 0.000 0.818 167 A HN 0.450 nan 8.150 nan 0.000 0.443 168 E N 0.513 120.536 120.200 -0.294 0.000 2.077 168 E HA -0.158 4.192 4.350 0.000 0.000 0.193 168 E C 1.740 178.288 176.600 -0.087 0.000 0.989 168 E CA 1.028 57.346 56.400 -0.136 0.000 0.800 168 E CB -0.427 29.224 29.700 -0.082 0.000 0.746 168 E HN 0.567 nan 8.360 nan 0.000 0.452 169 N N 0.834 119.478 118.700 -0.093 0.000 2.149 169 N HA -0.135 4.605 4.740 0.000 0.000 0.188 169 N C 2.091 177.593 175.510 -0.014 0.000 1.019 169 N CA 0.714 53.737 53.050 -0.044 0.000 0.857 169 N CB -0.343 38.119 38.487 -0.041 0.000 0.997 169 N HN 0.195 nan 8.380 nan 0.000 0.426 170 L N 0.668 121.867 121.223 -0.041 0.000 2.005 170 L HA -0.079 4.261 4.340 0.000 0.000 0.207 170 L C 2.477 179.374 176.870 0.045 0.000 1.072 170 L CA 1.062 55.907 54.840 0.008 0.000 0.744 170 L CB -0.670 41.321 42.059 -0.113 0.000 0.895 170 L HN 0.101 nan 8.230 nan 0.000 0.433 171 A N 0.064 122.866 122.820 -0.029 0.000 1.927 171 A HA -0.280 4.040 4.320 0.000 0.000 0.220 171 A C 2.119 179.723 177.584 0.033 0.000 1.185 171 A CA 2.122 54.154 52.037 -0.008 0.000 0.639 171 A CB -0.547 18.435 19.000 -0.031 0.000 0.820 171 A HN 0.498 nan 8.150 nan 0.000 0.451 172 E N -1.295 118.918 120.200 0.021 0.000 2.072 172 E HA -0.151 4.199 4.350 0.000 0.000 0.191 172 E C 2.110 178.726 176.600 0.028 0.000 0.985 172 E CA 1.164 57.576 56.400 0.019 0.000 0.801 172 E CB -0.239 29.463 29.700 0.003 0.000 0.750 172 E HN 0.718 nan 8.360 nan 0.000 0.452 173 M N -0.190 119.443 119.600 0.054 0.000 2.117 173 M HA -0.192 4.288 4.480 0.000 0.000 0.262 173 M C 1.182 177.450 176.300 -0.054 0.000 1.065 173 M CA 1.673 56.981 55.300 0.014 0.000 1.114 173 M CB 0.083 32.725 32.600 0.070 0.000 1.361 173 M HN 0.120 nan 8.290 nan 0.000 0.408 174 Y N -0.261 120.010 120.300 -0.048 0.000 2.462 174 Y HA 0.322 4.872 4.550 0.000 0.000 0.261 174 Y C 1.334 177.213 175.900 -0.036 0.000 1.146 174 Y CA 0.405 58.478 58.100 -0.046 0.000 1.283 174 Y CB -0.025 38.398 38.460 -0.061 0.000 1.090 174 Y HN 0.468 nan 8.280 nan 0.000 0.526 175 G N 1.408 110.266 108.800 0.097 0.000 2.298 175 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 175 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 175 G C -0.543 174.389 174.900 0.054 0.000 1.075 175 G CA -0.118 45.013 45.100 0.052 0.000 0.960 175 G HN 0.212 nan 8.290 nan 0.000 0.502 176 I N 0.944 121.543 120.570 0.048 0.000 2.301 176 I HA 0.348 4.518 4.170 0.000 0.000 0.292 176 I C 1.268 177.395 176.117 0.018 0.000 1.046 176 I CA -0.495 60.818 61.300 0.022 0.000 1.282 176 I CB 0.658 38.646 38.000 -0.020 0.000 1.409 176 I HN 0.226 nan 8.210 nan 0.000 0.484 177 R N 3.642 124.158 120.500 0.025 0.000 2.774 177 R HA 0.154 4.494 4.340 0.000 0.000 0.269 177 R C 1.345 177.664 176.300 0.032 0.000 1.068 177 R CA -0.628 55.489 56.100 0.028 0.000 1.180 177 R CB 0.511 30.830 30.300 0.031 0.000 1.077 177 R HN 0.437 nan 8.270 nan 0.000 0.513 178 R N 1.758 122.279 120.500 0.035 0.000 2.070 178 R HA -0.169 4.171 4.340 0.000 0.000 0.233 178 R C 1.334 177.666 176.300 0.053 0.000 1.137 178 R CA 2.093 58.219 56.100 0.044 0.000 0.945 178 R CB -0.247 30.077 30.300 0.040 0.000 0.845 178 R HN 0.716 nan 8.270 nan 0.000 0.430 179 E N 0.022 120.251 120.200 0.049 0.000 2.118 179 E HA -0.245 4.105 4.350 0.000 0.000 0.195 179 E C 1.897 178.538 176.600 0.069 0.000 0.992 179 E CA 1.467 57.900 56.400 0.054 0.000 0.804 179 E CB -0.146 29.581 29.700 0.045 0.000 0.741 179 E HN 0.564 nan 8.360 nan 0.000 0.458 180 E N 0.934 121.174 120.200 0.067 0.000 2.072 180 E HA -0.207 4.143 4.350 0.000 0.000 0.190 180 E C 2.116 178.784 176.600 0.113 0.000 0.982 180 E CA 0.838 57.288 56.400 0.083 0.000 0.803 180 E CB 0.142 29.879 29.700 0.062 0.000 0.755 180 E HN 0.268 nan 8.360 nan 0.000 0.453 181 Q N 0.252 120.102 119.800 0.084 0.000 2.050 181 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 181 Q C 1.833 177.932 176.000 0.166 0.000 0.980 181 Q CA 1.525 57.384 55.803 0.094 0.000 0.840 181 Q CB 0.024 28.796 28.738 0.056 0.000 0.898 181 Q HN 0.321 nan 8.270 nan 0.000 0.424 182 D N 0.016 120.496 120.400 0.133 0.000 2.178 182 D HA -0.133 4.508 4.640 0.000 0.000 0.202 182 D C 1.775 178.164 176.300 0.148 0.000 0.974 182 D CA 0.752 54.834 54.000 0.136 0.000 0.841 182 D CB -0.116 40.740 40.800 0.095 0.000 0.953 182 D HN 0.172 nan 8.370 nan 0.000 0.478 183 R N -0.204 120.382 120.500 0.144 0.000 2.075 183 R HA -0.136 4.204 4.340 0.000 0.000 0.232 183 R C 2.252 178.650 176.300 0.163 0.000 1.126 183 R CA 0.766 56.944 56.100 0.129 0.000 0.963 183 R CB -0.371 29.998 30.300 0.114 0.000 0.858 183 R HN 0.106 nan 8.270 nan 0.000 0.435 184 F N 1.039 121.023 119.950 0.058 0.000 2.134 184 F HA -0.103 4.424 4.527 0.000 0.000 0.299 184 F C 2.088 177.931 175.800 0.071 0.000 1.097 184 F CA 1.474 59.508 58.000 0.057 0.000 1.264 184 F CB -0.441 38.587 39.000 0.047 0.000 1.001 184 F HN 0.094 nan 8.300 nan 0.000 0.479 185 A N 0.517 123.557 122.820 0.367 0.000 1.877 185 A HA -0.188 4.132 4.320 0.000 0.000 0.216 185 A C 2.120 179.830 177.584 0.210 0.000 1.186 185 A CA 1.762 53.971 52.037 0.287 0.000 0.620 185 A CB -1.371 17.793 19.000 0.273 0.000 0.822 185 A HN 0.524 nan 8.150 nan 0.000 0.443 186 L N -0.180 121.140 121.223 0.161 0.000 2.042 186 L HA -0.140 4.200 4.340 0.000 0.000 0.210 186 L C 2.211 179.134 176.870 0.089 0.000 1.076 186 L CA 1.755 56.671 54.840 0.127 0.000 0.749 186 L CB -0.542 41.564 42.059 0.078 0.000 0.893 186 L HN 0.402 nan 8.230 nan 0.000 0.432 187 L N -1.238 119.985 121.223 0.002 0.000 2.046 187 L HA -0.199 4.141 4.340 0.000 0.000 0.208 187 L C 2.698 179.518 176.870 -0.082 0.000 1.077 187 L CA 1.458 56.259 54.840 -0.064 0.000 0.747 187 L CB -0.739 41.222 42.059 -0.163 0.000 0.896 187 L HN 0.371 nan 8.230 nan 0.000 0.432 188 S N -1.212 114.405 115.700 -0.138 0.000 2.359 188 S HA -0.229 4.241 4.470 0.000 0.000 0.224 188 S C 2.000 176.557 174.600 -0.072 0.000 1.035 188 S CA 1.178 59.293 58.200 -0.142 0.000 1.018 188 S CB -0.258 62.852 63.200 -0.150 0.000 0.876 188 S HN 0.443 nan 8.310 nan 0.000 0.448 189 H N 1.012 120.090 119.070 0.013 0.000 2.326 189 H HA -0.026 4.530 4.556 0.000 0.000 0.301 189 H C 2.455 177.812 175.328 0.048 0.000 1.081 189 H CA 1.736 57.810 56.048 0.042 0.000 1.334 189 H CB -0.438 29.346 29.762 0.038 0.000 1.385 189 H HN 0.590 nan 8.280 nan 0.000 0.504 190 Q N 0.843 120.735 119.800 0.154 0.000 2.061 190 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 190 Q C 2.264 178.309 176.000 0.076 0.000 0.984 190 Q CA 1.249 57.109 55.803 0.096 0.000 0.846 190 Q CB -0.070 28.701 28.738 0.056 0.000 0.902 190 Q HN 0.401 nan 8.270 nan 0.000 0.421 191 K N 0.277 120.704 120.400 0.045 0.000 2.097 191 K HA -0.092 4.228 4.320 0.000 0.000 0.205 191 K C 2.121 178.768 176.600 0.079 0.000 1.050 191 K CA 1.018 57.322 56.287 0.029 0.000 0.938 191 K CB -0.114 32.378 32.500 -0.013 0.000 0.718 191 K HN 0.155 nan 8.250 nan 0.000 0.442 192 A N 0.965 123.861 122.820 0.127 0.000 1.855 192 A HA -0.103 4.217 4.320 0.000 0.000 0.215 192 A C 2.355 180.144 177.584 0.341 0.000 1.191 192 A CA 1.183 53.374 52.037 0.258 0.000 0.613 192 A CB -0.697 18.426 19.000 0.204 0.000 0.829 192 A HN 0.050 nan 8.150 nan 0.000 0.442 193 V N -0.116 119.948 119.914 0.249 0.000 2.282 193 V HA -0.302 3.818 4.120 0.000 0.000 0.249 193 V C 2.709 178.935 176.094 0.219 0.000 1.057 193 V CA 2.530 64.971 62.300 0.234 0.000 1.032 193 V CB -0.735 31.181 31.823 0.156 0.000 0.645 193 V HN 0.568 nan 8.190 nan 0.000 0.447 194 R N -0.533 120.054 120.500 0.146 0.000 2.066 194 R HA -0.111 4.229 4.340 0.000 0.000 0.232 194 R C 2.397 178.744 176.300 0.079 0.000 1.131 194 R CA 1.546 57.702 56.100 0.094 0.000 0.955 194 R CB -0.621 29.707 30.300 0.046 0.000 0.851 194 R HN 0.537 nan 8.270 nan 0.000 0.432 195 A N -0.295 122.552 122.820 0.044 0.000 1.908 195 A HA -0.220 4.100 4.320 0.000 0.000 0.218 195 A C 1.889 179.436 177.584 -0.063 0.000 1.181 195 A CA 1.442 53.400 52.037 -0.131 0.000 0.627 195 A CB -0.953 17.836 19.000 -0.352 0.000 0.818 195 A HN 0.535 nan 8.150 nan 0.000 0.445 196 W N -0.363 121.036 121.300 0.165 0.000 2.378 196 W HA -0.117 4.543 4.660 0.000 0.000 0.313 196 W C 2.404 178.982 176.519 0.098 0.000 1.197 196 W CA 1.496 58.977 57.345 0.227 0.000 1.304 196 W CB -0.176 29.411 29.460 0.211 0.000 1.148 196 W HN 0.518 nan 8.180 nan 0.000 0.494 197 E N 0.474 120.888 120.200 0.356 0.000 2.130 197 E HA -0.276 4.074 4.350 0.000 0.000 0.196 197 E C 1.303 177.979 176.600 0.126 0.000 0.998 197 E CA 1.636 58.156 56.400 0.201 0.000 0.806 197 E CB -0.158 29.628 29.700 0.144 0.000 0.738 197 E HN 0.367 nan 8.360 nan 0.000 0.459 198 E N -1.396 118.852 120.200 0.080 0.000 2.479 198 E HA 0.105 4.455 4.350 0.000 0.000 0.193 198 E C 0.678 177.274 176.600 -0.007 0.000 1.049 198 E CA 0.283 56.696 56.400 0.021 0.000 0.870 198 E CB 0.634 30.325 29.700 -0.015 0.000 0.944 198 E HN 0.455 nan 8.360 nan 0.000 0.492 199 G N 1.990 110.800 108.800 0.016 0.000 2.160 199 G HA2 -0.363 3.597 3.960 0.000 0.000 0.251 199 G HA3 -0.363 3.597 3.960 0.000 0.000 0.251 199 G C 0.838 175.651 174.900 -0.146 0.000 1.008 199 G CA 0.365 45.453 45.100 -0.020 0.000 0.724 199 G HN 0.266 nan 8.290 nan 0.000 0.514 200 R N -1.281 119.048 120.500 -0.285 0.000 2.280 200 R HA 0.165 4.505 4.340 0.000 0.000 0.207 200 R C 1.505 177.465 176.300 -0.567 0.000 1.043 200 R CA 0.879 56.727 56.100 -0.419 0.000 1.006 200 R CB -0.151 29.833 30.300 -0.526 0.000 0.885 200 R HN 0.434 nan 8.270 nan 0.000 0.467 201 F N 0.145 119.797 119.950 -0.498 0.000 2.746 201 F HA 0.099 4.626 4.527 0.000 0.000 0.297 201 F C 2.327 177.831 175.800 -0.494 0.000 1.113 201 F CA 0.073 57.658 58.000 -0.691 0.000 1.367 201 F CB -0.116 37.996 39.000 -1.480 0.000 1.111 201 F HN -0.036 nan 8.300 nan 0.000 0.590 202 Q N 0.524 120.231 119.800 -0.154 0.000 2.152 202 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 202 Q C 1.491 177.458 176.000 -0.054 0.000 0.985 202 Q CA 1.922 57.700 55.803 -0.042 0.000 0.863 202 Q CB -0.015 28.726 28.738 0.005 0.000 0.904 202 Q HN 0.326 nan 8.270 nan 0.000 0.422 203 D N 0.146 120.486 120.400 -0.100 0.000 2.084 203 D HA -0.185 4.455 4.640 0.000 0.000 0.196 203 D C 1.740 177.902 176.300 -0.230 0.000 0.985 203 D CA 1.776 55.717 54.000 -0.100 0.000 0.826 203 D CB -0.131 40.656 40.800 -0.022 0.000 0.978 203 D HN 0.585 nan 8.370 nan 0.000 0.456 204 E N 0.531 120.442 120.200 -0.482 0.000 2.216 204 E HA -0.010 4.341 4.350 0.000 0.000 0.192 204 E C 0.607 177.111 176.600 -0.160 0.000 0.988 204 E CA 0.303 56.412 56.400 -0.486 0.000 0.834 204 E CB 0.163 29.513 29.700 -0.583 0.000 0.772 204 E HN -0.062 nan 8.360 nan 0.000 0.479 205 V N 2.132 121.989 119.914 -0.096 0.000 2.498 205 V HA 0.207 4.327 4.120 0.000 0.000 0.279 205 V C -0.288 175.825 176.094 0.032 0.000 1.048 205 V CA -0.693 61.601 62.300 -0.011 0.000 0.967 205 V CB 1.573 33.425 31.823 0.048 0.000 0.988 205 V HN 0.187 nan 8.190 nan 0.000 0.473 206 V N 7.920 127.860 119.914 0.043 0.000 2.407 206 V HA 0.552 4.672 4.120 0.000 0.000 0.291 206 V C -2.403 173.720 176.094 0.048 0.000 1.018 206 V CA -2.326 60.007 62.300 0.055 0.000 0.842 206 V CB 2.087 33.949 31.823 0.065 0.000 0.996 206 V HN 0.809 nan 8.190 nan 0.000 0.426 207 P HA 0.075 nan 4.420 nan 0.000 0.264 207 P C -1.014 176.262 177.300 -0.041 0.000 1.179 207 P CA 0.308 63.415 63.100 0.013 0.000 0.763 207 P CB 0.517 32.232 31.700 0.024 0.000 0.806 208 V N 5.857 125.708 119.914 -0.105 0.000 2.350 208 V HA 0.303 4.423 4.120 0.000 0.000 0.285 208 V C -2.012 173.960 176.094 -0.204 0.000 1.014 208 V CA -1.944 60.201 62.300 -0.258 0.000 0.831 208 V CB 1.526 33.193 31.823 -0.260 0.000 1.000 208 V HN 0.550 nan 8.190 nan 0.000 0.433 209 P HA 0.221 nan 4.420 nan 0.000 0.276 209 P C -0.732 176.515 177.300 -0.087 0.000 1.243 209 P CA 0.060 63.109 63.100 -0.086 0.000 0.768 209 P CB 1.594 33.290 31.700 -0.007 0.000 0.856 210 V N 4.658 124.536 119.914 -0.059 0.000 2.459 210 V HA 0.289 4.409 4.120 0.000 0.000 0.295 210 V C 0.454 176.533 176.094 -0.025 0.000 1.029 210 V CA -0.676 61.596 62.300 -0.047 0.000 0.874 210 V CB 1.785 33.576 31.823 -0.052 0.000 0.985 210 V HN 0.397 nan 8.190 nan 0.000 0.438 211 K N 3.717 124.108 120.400 -0.015 0.000 2.267 211 K HA 0.403 4.723 4.320 0.000 0.000 0.282 211 K C -0.154 176.439 176.600 -0.012 0.000 1.078 211 K CA -0.077 56.205 56.287 -0.008 0.000 0.903 211 K CB 0.398 32.899 32.500 0.001 0.000 1.111 211 K HN 0.552 nan 8.250 nan 0.000 0.475 212 R N 3.438 123.930 120.500 -0.013 0.000 2.423 212 R HA 0.311 4.651 4.340 0.000 0.000 0.293 212 R C 0.374 176.668 176.300 -0.010 0.000 1.196 212 R CA 0.613 56.704 56.100 -0.014 0.000 1.262 212 R CB 0.163 30.452 30.300 -0.017 0.000 1.116 212 R HN 0.921 nan 8.270 nan 0.000 0.566 213 G N 3.494 112.290 108.800 -0.008 0.000 2.720 213 G HA2 -0.423 3.537 3.960 0.000 0.000 0.293 213 G HA3 -0.423 3.537 3.960 0.000 0.000 0.293 213 G C 0.628 175.526 174.900 -0.003 0.000 1.256 213 G CA 0.427 45.524 45.100 -0.005 0.000 0.974 213 G HN 0.516 nan 8.290 nan 0.000 0.551 214 K N 1.119 121.517 120.400 -0.003 0.000 2.244 214 K HA 0.321 4.641 4.320 0.000 0.000 0.200 214 K C 0.608 177.207 176.600 -0.001 0.000 1.052 214 K CA 0.730 57.016 56.287 -0.001 0.000 0.980 214 K CB 0.265 32.764 32.500 -0.001 0.000 0.838 214 K HN 0.460 nan 8.250 nan 0.000 0.481 215 E N 1.976 122.175 120.200 -0.003 0.000 2.214 215 E HA 0.260 4.610 4.350 0.000 0.000 0.274 215 E C -0.554 176.044 176.600 -0.004 0.000 0.977 215 E CA -0.339 56.059 56.400 -0.003 0.000 0.827 215 E CB 1.504 31.202 29.700 -0.004 0.000 1.130 215 E HN 0.115 nan 8.360 nan 0.000 0.394 216 E N 1.722 121.920 120.200 -0.003 0.000 2.313 216 E HA 0.424 4.774 4.350 0.000 0.000 0.272 216 E C -0.043 176.551 176.600 -0.010 0.000 1.038 216 E CA -0.368 56.030 56.400 -0.005 0.000 0.863 216 E CB 1.423 31.124 29.700 0.002 0.000 1.060 216 E HN 0.318 nan 8.360 nan 0.000 0.402 217 I N 2.219 122.778 120.570 -0.017 0.000 2.646 217 I HA 0.223 4.393 4.170 0.000 0.000 0.299 217 I C -0.919 175.181 176.117 -0.029 0.000 1.036 217 I CA -1.104 60.182 61.300 -0.023 0.000 1.074 217 I CB 1.679 39.662 38.000 -0.029 0.000 1.258 217 I HN 0.230 nan 8.210 nan 0.000 0.430 218 L N 6.612 127.818 121.223 -0.028 0.000 2.277 218 L HA 0.399 4.739 4.340 0.000 0.000 0.284 218 L C -0.493 176.351 176.870 -0.042 0.000 1.028 218 L CA -0.372 54.448 54.840 -0.032 0.000 0.835 218 L CB 1.281 43.331 42.059 -0.015 0.000 1.215 218 L HN 0.252 nan 8.230 nan 0.000 0.425 219 V N 5.750 125.630 119.914 -0.057 0.000 2.427 219 V HA 0.194 4.314 4.120 0.000 0.000 0.268 219 V C 0.807 176.870 176.094 -0.051 0.000 1.046 219 V CA -0.045 62.216 62.300 -0.066 0.000 0.970 219 V CB 0.601 32.379 31.823 -0.075 0.000 1.001 219 V HN 0.889 nan 8.190 nan 0.000 0.476 220 E N 3.642 123.809 120.200 -0.056 0.000 2.876 220 E HA 0.311 4.661 4.350 0.000 0.000 0.208 220 E C -0.012 176.569 176.600 -0.032 0.000 0.981 220 E CA -0.374 56.022 56.400 -0.006 0.000 1.174 220 E CB 0.921 30.635 29.700 0.023 0.000 1.047 220 E HN 0.666 nan 8.360 nan 0.000 0.477 221 Q N 1.164 120.841 119.800 -0.204 0.000 2.426 221 Q HA 0.159 4.499 4.340 0.000 0.000 0.278 221 Q C -1.592 174.155 176.000 -0.421 0.000 1.007 221 Q CA -0.765 54.658 55.803 -0.634 0.000 0.850 221 Q CB 1.834 29.972 28.738 -1.000 0.000 1.427 221 Q HN 0.048 nan 8.270 nan 0.000 0.391 222 D N 2.866 123.054 120.400 -0.353 0.000 2.450 222 D HA -0.056 4.584 4.640 0.000 0.000 0.247 222 D C 0.526 176.686 176.300 -0.233 0.000 1.162 222 D CA 0.594 54.500 54.000 -0.156 0.000 0.879 222 D CB 0.996 41.804 40.800 0.014 0.000 1.163 222 D HN 0.632 nan 8.370 nan 0.000 0.472 223 E N 1.257 121.374 120.200 -0.139 0.000 2.465 223 E HA 0.090 4.440 4.350 0.000 0.000 0.191 223 E C 1.400 177.967 176.600 -0.056 0.000 1.053 223 E CA -0.195 56.135 56.400 -0.117 0.000 0.869 223 E CB 0.140 29.786 29.700 -0.089 0.000 0.977 223 E HN 0.456 nan 8.360 nan 0.000 0.483 224 G N 1.978 110.758 108.800 -0.033 0.000 2.404 224 G HA2 -0.023 3.937 3.960 0.000 0.000 0.213 224 G HA3 -0.023 3.937 3.960 0.000 0.000 0.213 224 G C -1.547 173.400 174.900 0.079 0.000 1.189 224 G CA -0.069 45.043 45.100 0.021 0.000 0.796 224 G HN 0.265 nan 8.290 nan 0.000 0.532 225 P HA 0.165 nan 4.420 nan 0.000 0.262 225 P C -0.595 176.813 177.300 0.180 0.000 1.182 225 P CA 0.457 63.664 63.100 0.179 0.000 0.761 225 P CB 0.412 32.194 31.700 0.137 0.000 0.795 226 R N 2.946 123.609 120.500 0.271 0.000 2.439 226 R HA 0.455 4.795 4.340 0.000 0.000 0.310 226 R C 0.801 177.116 176.300 0.025 0.000 0.955 226 R CA -0.940 55.195 56.100 0.058 0.000 0.853 226 R CB 1.618 31.892 30.300 -0.042 0.000 1.171 226 R HN 0.309 nan 8.270 nan 0.000 0.449 227 R N 1.930 122.444 120.500 0.022 0.000 2.092 227 R HA -0.139 4.201 4.340 0.000 0.000 0.231 227 R C 0.805 177.099 176.300 -0.010 0.000 1.119 227 R CA 2.100 58.213 56.100 0.021 0.000 0.970 227 R CB 0.039 30.351 30.300 0.020 0.000 0.864 227 R HN 0.828 nan 8.270 nan 0.000 0.440 228 D N -0.231 120.151 120.400 -0.030 0.000 2.371 228 D HA -0.062 4.578 4.640 0.000 0.000 0.234 228 D C -0.283 175.976 176.300 -0.068 0.000 1.049 228 D CA 0.278 54.254 54.000 -0.039 0.000 0.907 228 D CB -0.339 40.441 40.800 -0.032 0.000 0.891 228 D HN -0.034 nan 8.370 nan 0.000 0.531 229 T N 0.853 115.336 114.554 -0.120 0.000 2.867 229 T HA 0.159 4.509 4.350 0.000 0.000 0.297 229 T C 0.072 174.721 174.700 -0.084 0.000 0.989 229 T CA 0.105 62.098 62.100 -0.179 0.000 1.159 229 T CB 0.924 69.557 68.868 -0.393 0.000 0.928 229 T HN 0.157 nan 8.240 nan 0.000 0.538 230 S N 2.330 117.995 115.700 -0.059 0.000 2.566 230 S HA 0.433 4.904 4.470 0.000 0.000 0.298 230 S C 0.792 175.388 174.600 -0.006 0.000 1.083 230 S CA -0.941 57.245 58.200 -0.023 0.000 0.978 230 S CB 1.178 64.368 63.200 -0.016 0.000 1.073 230 S HN 0.493 nan 8.310 nan 0.000 0.491 231 L N 3.259 124.487 121.223 0.009 0.000 2.275 231 L HA 0.214 4.554 4.340 0.000 0.000 0.215 231 L C 1.759 178.641 176.870 0.020 0.000 1.119 231 L CA 1.931 56.784 54.840 0.023 0.000 0.790 231 L CB -1.081 40.995 42.059 0.028 0.000 0.919 231 L HN 0.847 nan 8.230 nan 0.000 0.443 232 E N -0.647 119.561 120.200 0.012 0.000 2.051 232 E HA -0.129 4.221 4.350 0.000 0.000 0.189 232 E C 2.059 178.664 176.600 0.009 0.000 0.979 232 E CA 1.043 57.450 56.400 0.011 0.000 0.803 232 E CB -0.106 29.598 29.700 0.007 0.000 0.761 232 E HN 0.402 nan 8.360 nan 0.000 0.451 233 K N 0.464 120.864 120.400 0.001 0.000 2.032 233 K HA -0.166 4.154 4.320 0.000 0.000 0.209 233 K C 2.031 178.634 176.600 0.006 0.000 1.048 233 K CA 1.021 57.306 56.287 -0.003 0.000 0.927 233 K CB -0.261 32.229 32.500 -0.016 0.000 0.712 233 K HN 0.019 nan 8.250 nan 0.000 0.441 234 L N 0.862 122.091 121.223 0.011 0.000 2.127 234 L HA -0.152 4.188 4.340 0.000 0.000 0.211 234 L C 2.269 179.161 176.870 0.036 0.000 1.089 234 L CA 1.574 56.431 54.840 0.030 0.000 0.757 234 L CB -0.638 41.449 42.059 0.046 0.000 0.899 234 L HN 0.185 nan 8.230 nan 0.000 0.434 235 A N -1.516 121.322 122.820 0.030 0.000 2.169 235 A HA 0.203 4.523 4.320 0.000 0.000 0.212 235 A C 2.313 179.910 177.584 0.022 0.000 1.153 235 A CA 0.951 53.006 52.037 0.030 0.000 0.756 235 A CB -0.499 18.517 19.000 0.027 0.000 0.813 235 A HN 0.322 nan 8.150 nan 0.000 0.471 236 A N -0.369 122.461 122.820 0.017 0.000 2.123 236 A HA 0.369 4.689 4.320 0.000 0.000 0.214 236 A C 0.959 178.549 177.584 0.010 0.000 1.152 236 A CA -0.071 51.973 52.037 0.011 0.000 0.728 236 A CB -0.318 18.686 19.000 0.007 0.000 0.814 236 A HN 0.433 nan 8.150 nan 0.000 0.464 237 L N 0.338 121.569 121.223 0.014 0.000 2.452 237 L HA 0.275 4.615 4.340 0.000 0.000 0.267 237 L C 0.269 177.143 176.870 0.007 0.000 1.188 237 L CA -0.343 54.503 54.840 0.010 0.000 0.821 237 L CB 0.279 42.349 42.059 0.019 0.000 1.102 237 L HN 0.251 nan 8.230 nan 0.000 0.470 238 R N 1.714 122.210 120.500 -0.006 0.000 2.486 238 R HA 0.385 4.725 4.340 0.000 0.000 0.286 238 R C -2.299 173.986 176.300 -0.025 0.000 0.999 238 R CA -1.498 54.595 56.100 -0.012 0.000 0.993 238 R CB 0.278 30.566 30.300 -0.020 0.000 1.084 238 R HN 0.339 nan 8.270 nan 0.000 0.487 239 P HA -0.087 nan 4.420 nan 0.000 0.267 239 P C -0.185 177.053 177.300 -0.102 0.000 1.201 239 P CA 0.199 63.287 63.100 -0.019 0.000 0.775 239 P CB 0.532 32.238 31.700 0.010 0.000 0.854 240 V N -0.091 119.685 119.914 -0.230 0.000 3.502 240 V HA 0.150 4.270 4.120 0.000 0.000 0.288 240 V C 0.557 176.255 176.094 -0.659 0.000 1.461 240 V CA 0.714 62.711 62.300 -0.504 0.000 1.029 240 V CB -0.604 30.758 31.823 -0.770 0.000 0.843 240 V HN 0.478 nan 8.190 nan 0.000 0.438 241 F N 0.283 120.237 119.950 0.008 0.000 2.789 241 F HA 0.496 5.023 4.527 0.000 0.000 0.320 241 F C 0.987 176.780 175.800 -0.012 0.000 1.079 241 F CA -0.337 57.660 58.000 -0.005 0.000 1.205 241 F CB 0.652 39.630 39.000 -0.037 0.000 1.046 241 F HN -0.058 nan 8.300 nan 0.000 0.586 242 R N 0.815 121.396 120.500 0.135 0.000 2.508 242 R HA 0.286 4.626 4.340 0.000 0.000 0.283 242 R C -1.237 175.087 176.300 0.040 0.000 1.120 242 R CA -0.556 55.590 56.100 0.077 0.000 0.958 242 R CB 1.104 31.447 30.300 0.072 0.000 1.215 242 R HN -0.208 nan 8.270 nan 0.000 0.427 243 E N 1.711 121.925 120.200 0.024 0.000 2.465 243 E HA 0.169 4.519 4.350 0.000 0.000 0.260 243 E C 0.888 177.496 176.600 0.014 0.000 0.980 243 E CA 1.778 58.185 56.400 0.012 0.000 0.927 243 E CB 0.738 30.443 29.700 0.008 0.000 0.934 243 E HN 0.808 nan 8.360 nan 0.000 0.459 244 G N 2.354 111.161 108.800 0.012 0.000 2.160 244 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 244 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 244 G C 0.694 175.605 174.900 0.019 0.000 1.008 244 G CA 0.168 45.276 45.100 0.013 0.000 0.724 244 G HN 0.789 nan 8.290 nan 0.000 0.514 245 G N -1.686 107.129 108.800 0.026 0.000 2.494 245 G HA2 0.555 4.515 3.960 0.000 0.000 0.270 245 G HA3 0.555 4.515 3.960 0.000 0.000 0.270 245 G C 1.035 175.958 174.900 0.039 0.000 1.423 245 G CA 1.077 46.199 45.100 0.037 0.000 1.055 245 G HN 1.113 nan 8.290 nan 0.000 0.536 246 T N -2.724 111.861 114.554 0.051 0.000 2.980 246 T HA 0.138 4.488 4.350 0.000 0.000 0.252 246 T C 0.491 175.239 174.700 0.081 0.000 0.962 246 T CA 0.078 62.209 62.100 0.052 0.000 0.932 246 T CB 0.040 68.928 68.868 0.034 0.000 1.188 246 T HN 0.202 nan 8.240 nan 0.000 0.500 247 V N 4.374 124.360 119.914 0.120 0.000 2.439 247 V HA 0.461 4.581 4.120 0.000 0.000 0.271 247 V C 0.857 177.091 176.094 0.233 0.000 1.040 247 V CA 0.020 62.445 62.300 0.208 0.000 1.002 247 V CB 0.393 32.370 31.823 0.257 0.000 1.000 247 V HN 0.707 nan 8.190 nan 0.000 0.477 248 T N 2.319 116.986 114.554 0.189 0.000 2.949 248 T HA 0.648 4.998 4.350 0.000 0.000 0.287 248 T C 1.179 175.969 174.700 0.151 0.000 1.034 248 T CA -0.094 62.072 62.100 0.110 0.000 1.018 248 T CB 1.984 70.897 68.868 0.076 0.000 1.135 248 T HN 0.619 nan 8.240 nan 0.000 0.532 249 A N 0.671 123.532 122.820 0.067 0.000 2.070 249 A HA 0.185 4.506 4.320 0.000 0.000 0.220 249 A C 2.246 179.904 177.584 0.123 0.000 1.159 249 A CA 1.737 53.829 52.037 0.091 0.000 0.656 249 A CB -1.454 17.562 19.000 0.027 0.000 0.800 249 A HN 1.114 nan 8.150 nan 0.000 0.453 250 G N 0.508 109.376 108.800 0.113 0.000 2.430 250 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 250 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 250 G C 0.887 175.888 174.900 0.168 0.000 1.146 250 G CA 0.814 45.989 45.100 0.125 0.000 0.793 250 G HN 0.793 nan 8.290 nan 0.000 0.537 251 N N 0.072 118.880 118.700 0.180 0.000 2.376 251 N HA 0.244 4.984 4.740 0.000 0.000 0.249 251 N C -0.205 175.444 175.510 0.232 0.000 1.140 251 N CA -0.012 53.160 53.050 0.203 0.000 0.870 251 N CB 0.564 39.158 38.487 0.179 0.000 1.124 251 N HN 0.159 nan 8.380 nan 0.000 0.505 252 S N -1.606 114.226 115.700 0.220 0.000 2.588 252 S HA 0.601 5.072 4.470 0.000 0.000 0.275 252 S C -0.392 174.226 174.600 0.030 0.000 1.130 252 S CA -0.969 57.333 58.200 0.171 0.000 0.855 252 S CB 1.026 64.504 63.200 0.463 0.000 1.116 252 S HN 0.290 nan 8.310 nan 0.000 0.472 253 S N 1.453 117.060 115.700 -0.155 0.000 2.585 253 S HA 0.593 5.064 4.470 0.000 0.000 0.273 253 S C -2.109 172.477 174.600 -0.023 0.000 1.339 253 S CA -0.614 57.533 58.200 -0.089 0.000 1.028 253 S CB -0.171 62.945 63.200 -0.140 0.000 0.906 253 S HN 0.707 nan 8.310 nan 0.000 0.528 254 P HA 0.468 nan 4.420 nan 0.000 0.310 254 P C -0.912 176.400 177.300 0.020 0.000 1.309 254 P CA -0.943 62.178 63.100 0.035 0.000 0.769 254 P CB 0.595 32.325 31.700 0.050 0.000 1.327 255 L N 0.705 121.933 121.223 0.008 0.000 2.295 255 L HA 0.433 4.773 4.340 0.000 0.000 0.285 255 L C 0.158 177.053 176.870 0.042 0.000 1.035 255 L CA -0.304 54.526 54.840 -0.017 0.000 0.806 255 L CB 0.735 42.728 42.059 -0.111 0.000 1.214 255 L HN 0.437 nan 8.230 nan 0.000 0.426 256 N N 0.700 119.415 118.700 0.026 0.000 2.853 256 N HA 0.481 5.221 4.740 0.000 0.000 0.258 256 N C -1.814 173.705 175.510 0.016 0.000 1.444 256 N CA -0.903 52.169 53.050 0.037 0.000 0.837 256 N CB 1.582 40.083 38.487 0.024 0.000 1.489 256 N HN 0.389 nan 8.380 nan 0.000 0.529 257 D N -0.652 119.752 120.400 0.007 0.000 2.342 257 D HA 0.758 5.399 4.640 0.000 0.000 0.243 257 D C -0.187 176.105 176.300 -0.012 0.000 1.019 257 D CA -0.255 53.740 54.000 -0.008 0.000 0.864 257 D CB 1.879 42.669 40.800 -0.017 0.000 1.315 257 D HN 0.652 nan 8.370 nan 0.000 0.468 258 G N -0.836 107.956 108.800 -0.013 0.000 2.338 258 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 258 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 258 G C -1.997 172.902 174.900 -0.002 0.000 1.461 258 G CA -0.284 44.811 45.100 -0.008 0.000 0.817 258 G HN 0.614 nan 8.290 nan 0.000 0.556 259 A N -1.146 121.678 122.820 0.007 0.000 2.594 259 A HA 1.124 5.444 4.320 0.000 0.000 0.295 259 A C -0.410 177.188 177.584 0.024 0.000 1.071 259 A CA 0.245 52.291 52.037 0.016 0.000 0.685 259 A CB 1.532 20.546 19.000 0.024 0.000 1.285 259 A HN 2.616 nan 8.150 nan 0.000 0.405 260 A N -0.177 122.660 122.820 0.028 0.000 2.574 260 A HA 1.002 5.322 4.320 0.000 0.000 0.297 260 A C -0.628 176.981 177.584 0.042 0.000 1.062 260 A CA 0.072 52.131 52.037 0.037 0.000 0.686 260 A CB 1.291 20.312 19.000 0.036 0.000 1.285 260 A HN 2.650 nan 8.150 nan 0.000 0.403 261 A N 0.305 123.157 122.820 0.054 0.000 2.488 261 A HA 0.771 5.091 4.320 0.000 0.000 0.298 261 A C -1.360 176.268 177.584 0.074 0.000 1.044 261 A CA -0.253 51.819 52.037 0.058 0.000 0.693 261 A CB 1.475 20.508 19.000 0.056 0.000 1.272 261 A HN 2.245 nan 8.150 nan 0.000 0.402 262 V N 3.242 123.201 119.914 0.074 0.000 2.604 262 V HA 0.748 4.868 4.120 0.000 0.000 0.305 262 V C -1.464 174.682 176.094 0.086 0.000 1.043 262 V CA -0.770 61.578 62.300 0.081 0.000 0.888 262 V CB 1.519 33.384 31.823 0.071 0.000 0.995 262 V HN 1.105 nan 8.190 nan 0.000 0.429 263 L N 7.433 128.711 121.223 0.092 0.000 2.265 263 L HA 0.676 5.016 4.340 0.000 0.000 0.289 263 L C -1.000 175.933 176.870 0.105 0.000 1.033 263 L CA 0.178 55.076 54.840 0.098 0.000 0.814 263 L CB 0.979 43.096 42.059 0.097 0.000 1.203 263 L HN 0.664 nan 8.230 nan 0.000 0.423 264 L N 5.919 127.210 121.223 0.113 0.000 2.334 264 L HA 0.767 5.107 4.340 0.000 0.000 0.276 264 L C -0.301 176.645 176.870 0.127 0.000 1.014 264 L CA -0.417 54.499 54.840 0.126 0.000 0.815 264 L CB 1.860 43.975 42.059 0.092 0.000 1.268 264 L HN 0.436 nan 8.230 nan 0.000 0.428 265 V N 1.072 121.077 119.914 0.152 0.000 3.078 265 V HA 0.709 4.829 4.120 0.000 0.000 0.311 265 V C -0.298 175.862 176.094 0.109 0.000 1.138 265 V CA -0.472 61.888 62.300 0.099 0.000 1.007 265 V CB 2.807 34.714 31.823 0.141 0.000 1.045 265 V HN 0.906 nan 8.190 nan 0.000 0.432 266 S N 2.546 118.277 115.700 0.053 0.000 2.585 266 S HA 0.129 4.599 4.470 0.000 0.000 0.273 266 S C 1.035 175.515 174.600 -0.200 0.000 1.339 266 S CA 0.304 58.489 58.200 -0.025 0.000 1.028 266 S CB 0.952 64.170 63.200 0.030 0.000 0.906 266 S HN 0.970 nan 8.310 nan 0.000 0.528 267 D N 1.655 121.692 120.400 -0.605 0.000 2.144 267 D HA -0.248 4.392 4.640 0.000 0.000 0.199 267 D C 1.127 177.050 176.300 -0.628 0.000 0.984 267 D CA 1.627 54.835 54.000 -1.320 0.000 0.834 267 D CB -0.608 39.278 40.800 -1.524 0.000 0.955 267 D HN 0.791 nan 8.370 nan 0.000 0.465 268 D N -0.034 120.194 120.400 -0.286 0.000 2.144 268 D HA -0.237 4.403 4.640 0.000 0.000 0.200 268 D C 2.241 178.523 176.300 -0.031 0.000 0.978 268 D CA 0.613 54.538 54.000 -0.126 0.000 0.833 268 D CB -1.112 39.650 40.800 -0.062 0.000 0.961 268 D HN 0.344 nan 8.370 nan 0.000 0.470 269 Y N 1.926 122.192 120.300 -0.056 0.000 2.163 269 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 269 Y C 2.819 178.807 175.900 0.146 0.000 1.136 269 Y CA 1.948 60.098 58.100 0.083 0.000 1.147 269 Y CB -0.360 38.172 38.460 0.120 0.000 0.987 269 Y HN 0.047 nan 8.280 nan 0.000 0.509 270 A N 0.487 123.490 122.820 0.305 0.000 1.892 270 A HA -0.272 4.049 4.320 0.000 0.000 0.218 270 A C 2.160 179.864 177.584 0.200 0.000 1.188 270 A CA 2.304 54.546 52.037 0.343 0.000 0.631 270 A CB -0.651 18.693 19.000 0.573 0.000 0.822 270 A HN 0.542 nan 8.150 nan 0.000 0.447 271 K N -0.488 119.975 120.400 0.104 0.000 2.147 271 K HA -0.021 4.299 4.320 0.000 0.000 0.205 271 K C 2.031 178.585 176.600 -0.077 0.000 1.049 271 K CA 1.083 57.400 56.287 0.050 0.000 0.936 271 K CB -0.265 32.242 32.500 0.011 0.000 0.722 271 K HN 0.456 nan 8.250 nan 0.000 0.446 272 A N 0.502 123.187 122.820 -0.225 0.000 2.167 272 A HA -0.069 4.251 4.320 0.000 0.000 0.214 272 A C 0.958 178.112 177.584 -0.718 0.000 1.151 272 A CA 0.823 52.570 52.037 -0.484 0.000 0.735 272 A CB -0.137 18.473 19.000 -0.651 0.000 0.802 272 A HN 0.279 nan 8.150 nan 0.000 0.467 273 H N -1.734 117.246 119.070 -0.150 0.000 3.078 273 H HA 0.267 4.823 4.556 0.000 0.000 0.263 273 H C 1.262 176.578 175.328 -0.021 0.000 1.177 273 H CA 0.261 56.238 56.048 -0.118 0.000 1.128 273 H CB 0.227 29.868 29.762 -0.202 0.000 1.623 273 H HN 0.543 nan 8.280 nan 0.000 0.592 274 G N 2.002 110.847 108.800 0.074 0.000 2.221 274 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 274 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 274 G C 0.066 175.031 174.900 0.110 0.000 1.041 274 G CA 0.066 45.215 45.100 0.080 0.000 0.807 274 G HN 0.290 nan 8.290 nan 0.000 0.502 275 L N 0.694 122.016 121.223 0.165 0.000 2.281 275 L HA 0.476 4.816 4.340 0.000 0.000 0.285 275 L C 0.856 177.813 176.870 0.145 0.000 1.074 275 L CA -0.972 53.969 54.840 0.168 0.000 0.817 275 L CB 0.743 42.947 42.059 0.241 0.000 1.168 275 L HN 0.010 nan 8.230 nan 0.000 0.434 276 R N 3.375 123.914 120.500 0.065 0.000 2.267 276 R HA 0.330 4.670 4.340 0.000 0.000 0.319 276 R C -2.304 173.961 176.300 -0.059 0.000 1.067 276 R CA -1.833 54.261 56.100 -0.010 0.000 0.936 276 R CB 0.450 30.732 30.300 -0.030 0.000 1.006 276 R HN 0.307 nan 8.270 nan 0.000 0.452 277 P HA 0.012 nan 4.420 nan 0.000 0.268 277 P C 0.462 177.617 177.300 -0.241 0.000 1.205 277 P CA -0.324 62.602 63.100 -0.290 0.000 0.771 277 P CB 0.672 31.883 31.700 -0.815 0.000 0.858 278 L N 2.068 123.181 121.223 -0.184 0.000 2.357 278 L HA 0.493 4.833 4.340 0.000 0.000 0.211 278 L C 0.652 177.412 176.870 -0.183 0.000 1.075 278 L CA 0.912 55.644 54.840 -0.180 0.000 0.830 278 L CB -0.677 41.284 42.059 -0.163 0.000 0.996 278 L HN 0.523 nan 8.230 nan 0.000 0.467 279 A N -1.070 121.646 122.820 -0.173 0.000 2.483 279 A HA 0.669 4.989 4.320 0.000 0.000 0.294 279 A C -1.114 176.410 177.584 -0.100 0.000 1.077 279 A CA -0.581 51.372 52.037 -0.140 0.000 0.633 279 A CB 0.834 19.790 19.000 -0.072 0.000 1.318 279 A HN 0.033 nan 8.150 nan 0.000 0.455 280 R N -0.061 120.436 120.500 -0.006 0.000 2.686 280 R HA 0.674 5.015 4.340 0.000 0.000 0.283 280 R C -1.838 174.582 176.300 0.201 0.000 0.978 280 R CA -0.478 55.715 56.100 0.156 0.000 0.897 280 R CB 1.988 32.397 30.300 0.181 0.000 1.192 280 R HN 0.636 nan 8.270 nan 0.000 0.457 281 V N 6.123 126.204 119.914 0.279 0.000 2.405 281 V HA 0.185 4.306 4.120 0.000 0.000 0.264 281 V C 1.087 177.407 176.094 0.377 0.000 1.048 281 V CA -0.400 62.065 62.300 0.276 0.000 0.966 281 V CB 0.893 32.841 31.823 0.209 0.000 1.015 281 V HN 0.775 nan 8.190 nan 0.000 0.477 282 R N 3.292 123.953 120.500 0.268 0.000 2.051 282 R HA 0.390 4.730 4.340 0.000 0.000 0.225 282 R C 0.567 176.987 176.300 0.200 0.000 1.155 282 R CA 1.321 57.546 56.100 0.207 0.000 0.945 282 R CB -0.020 30.369 30.300 0.148 0.000 0.840 282 R HN 0.758 nan 8.270 nan 0.000 0.432 283 A N 0.065 123.001 122.820 0.194 0.000 2.594 283 A HA 0.697 5.018 4.320 0.000 0.000 0.295 283 A C -1.084 176.608 177.584 0.180 0.000 1.071 283 A CA -0.647 51.503 52.037 0.189 0.000 0.685 283 A CB 1.448 20.494 19.000 0.076 0.000 1.285 283 A HN 0.135 nan 8.150 nan 0.000 0.405 284 I N 0.114 120.797 120.570 0.190 0.000 2.785 284 I HA 0.818 4.988 4.170 0.000 0.000 0.302 284 I C 0.134 176.304 176.117 0.088 0.000 1.069 284 I CA -0.820 60.550 61.300 0.116 0.000 1.045 284 I CB 2.352 40.404 38.000 0.085 0.000 1.236 284 I HN 0.936 nan 8.210 nan 0.000 0.429 285 A N 3.577 126.435 122.820 0.062 0.000 2.566 285 A HA 0.821 5.141 4.320 0.000 0.000 0.297 285 A C -1.761 175.847 177.584 0.041 0.000 1.059 285 A CA -0.516 51.553 52.037 0.053 0.000 0.691 285 A CB 1.929 20.964 19.000 0.058 0.000 1.282 285 A HN 0.402 nan 8.150 nan 0.000 0.401 286 V N 0.450 120.382 119.914 0.030 0.000 2.876 286 V HA 0.928 5.048 4.120 0.000 0.000 0.312 286 V C -0.010 176.096 176.094 0.020 0.000 1.085 286 V CA 0.382 62.694 62.300 0.020 0.000 0.945 286 V CB 1.912 33.738 31.823 0.005 0.000 1.017 286 V HN 2.003 nan 8.190 nan 0.000 0.428 287 A N 2.822 125.652 122.820 0.017 0.000 2.594 287 A HA 0.919 5.239 4.320 0.000 0.000 0.295 287 A C -0.417 177.169 177.584 0.003 0.000 1.071 287 A CA -0.061 51.985 52.037 0.014 0.000 0.685 287 A CB 1.910 20.924 19.000 0.024 0.000 1.285 287 A HN 1.252 nan 8.150 nan 0.000 0.405 288 G N -0.440 108.358 108.800 -0.003 0.000 2.420 288 G HA2 0.771 4.731 3.960 0.000 0.000 0.331 288 G HA3 0.771 4.731 3.960 0.000 0.000 0.331 288 G C -0.350 174.539 174.900 -0.018 0.000 1.168 288 G CA 0.018 45.109 45.100 -0.016 0.000 0.936 288 G HN 2.039 nan 8.290 nan 0.000 0.479 289 V N -1.385 118.511 119.914 -0.031 0.000 3.160 289 V HA 0.850 4.970 4.120 0.000 0.000 0.310 289 V C -2.599 173.463 176.094 -0.053 0.000 1.181 289 V CA -2.665 59.618 62.300 -0.028 0.000 1.047 289 V CB 2.162 33.972 31.823 -0.021 0.000 1.068 289 V HN 0.652 nan 8.190 nan 0.000 0.441 290 P HA 0.240 nan 4.420 nan 0.000 0.264 290 P C -2.413 174.844 177.300 -0.070 0.000 1.193 290 P CA -0.892 62.173 63.100 -0.058 0.000 0.763 290 P CB 0.582 32.286 31.700 0.007 0.000 0.810 291 P HA -0.203 nan 4.420 nan 0.000 0.216 291 P C 1.527 178.833 177.300 0.009 0.000 1.157 291 P CA 1.940 65.003 63.100 -0.063 0.000 0.880 291 P CB -0.227 31.414 31.700 -0.099 0.000 0.791 292 R N 0.603 121.120 120.500 0.028 0.000 2.249 292 R HA -0.080 4.260 4.340 0.000 0.000 0.230 292 R C 1.268 177.568 176.300 0.000 0.000 1.121 292 R CA 1.646 57.763 56.100 0.030 0.000 0.997 292 R CB -1.363 28.963 30.300 0.044 0.000 0.867 292 R HN 0.312 nan 8.270 nan 0.000 0.465 293 I N -2.820 117.747 120.570 -0.005 0.000 3.007 293 I HA 0.319 4.489 4.170 0.000 0.000 0.333 293 I C 0.751 176.851 176.117 -0.030 0.000 1.489 293 I CA -0.909 60.381 61.300 -0.018 0.000 0.906 293 I CB 0.877 38.884 38.000 0.011 0.000 1.702 293 I HN -0.030 nan 8.210 nan 0.000 0.548 294 M N 0.359 119.942 119.600 -0.027 0.000 2.337 294 M HA 0.068 4.548 4.480 0.000 0.000 0.261 294 M C 1.836 178.113 176.300 -0.037 0.000 1.067 294 M CA 2.204 57.489 55.300 -0.027 0.000 1.074 294 M CB -1.492 31.102 32.600 -0.011 0.000 1.395 294 M HN 0.300 nan 8.290 nan 0.000 0.431 295 G N 2.246 111.015 108.800 -0.052 0.000 2.469 295 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 295 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 295 G C 1.519 176.343 174.900 -0.128 0.000 1.136 295 G CA 1.346 46.399 45.100 -0.077 0.000 0.759 295 G HN 0.866 nan 8.290 nan 0.000 0.562 296 I N -0.745 119.746 120.570 -0.131 0.000 3.444 296 I HA 0.237 4.407 4.170 0.000 0.000 0.287 296 I C 2.364 178.412 176.117 -0.115 0.000 1.302 296 I CA 0.528 61.730 61.300 -0.163 0.000 1.368 296 I CB -0.642 37.287 38.000 -0.118 0.000 1.048 296 I HN 0.038 nan 8.210 nan 0.000 0.487 297 G N 2.907 111.663 108.800 -0.074 0.000 2.606 297 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 297 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 297 G C -0.409 174.476 174.900 -0.024 0.000 1.152 297 G CA 1.351 46.428 45.100 -0.039 0.000 0.765 297 G HN 0.418 nan 8.290 nan 0.000 0.595 298 P HA -0.048 nan 4.420 nan 0.000 0.218 298 P C 2.044 179.396 177.300 0.087 0.000 1.146 298 P CA 0.913 64.028 63.100 0.026 0.000 0.813 298 P CB -0.058 31.619 31.700 -0.037 0.000 0.778 299 V N 1.779 121.670 119.914 -0.038 0.000 2.214 299 V HA -0.165 3.955 4.120 0.000 0.000 0.245 299 V C -0.187 175.981 176.094 0.123 0.000 1.047 299 V CA 2.990 65.309 62.300 0.033 0.000 0.998 299 V CB -2.583 29.186 31.823 -0.090 0.000 0.633 299 V HN 0.224 nan 8.190 nan 0.000 0.446 300 P HA -0.118 nan 4.420 nan 0.000 0.220 300 P C 1.456 178.807 177.300 0.085 0.000 1.148 300 P CA 2.048 65.191 63.100 0.071 0.000 0.803 300 P CB 0.010 31.734 31.700 0.040 0.000 0.782 301 A N 0.143 123.018 122.820 0.092 0.000 1.897 301 A HA -0.087 4.234 4.320 0.000 0.000 0.215 301 A C 2.347 180.009 177.584 0.129 0.000 1.181 301 A CA 2.084 54.177 52.037 0.094 0.000 0.620 301 A CB -1.771 17.280 19.000 0.084 0.000 0.821 301 A HN 0.165 nan 8.150 nan 0.000 0.443 302 T N -0.654 114.022 114.554 0.203 0.000 2.821 302 T HA -0.122 4.228 4.350 0.000 0.000 0.267 302 T C 2.058 176.861 174.700 0.171 0.000 1.046 302 T CA 1.415 63.657 62.100 0.236 0.000 1.139 302 T CB -0.229 68.906 68.868 0.446 0.000 0.871 302 T HN 0.586 nan 8.240 nan 0.000 0.454 303 R N 1.377 121.979 120.500 0.170 0.000 2.070 303 R HA -0.086 4.254 4.340 0.000 0.000 0.233 303 R C 2.211 178.555 176.300 0.074 0.000 1.137 303 R CA 1.535 57.704 56.100 0.115 0.000 0.945 303 R CB -0.110 30.253 30.300 0.105 0.000 0.845 303 R HN 0.290 nan 8.270 nan 0.000 0.430 304 K N -0.044 120.398 120.400 0.070 0.000 2.097 304 K HA -0.101 4.220 4.320 0.000 0.000 0.206 304 K C 2.107 178.734 176.600 0.045 0.000 1.049 304 K CA 1.341 57.658 56.287 0.049 0.000 0.933 304 K CB -0.106 32.423 32.500 0.048 0.000 0.717 304 K HN 0.279 nan 8.250 nan 0.000 0.442 305 A N 1.539 124.394 122.820 0.057 0.000 1.854 305 A HA -0.089 4.232 4.320 0.000 0.000 0.214 305 A C 2.152 179.750 177.584 0.022 0.000 1.192 305 A CA 0.994 53.061 52.037 0.050 0.000 0.611 305 A CB -0.651 18.388 19.000 0.065 0.000 0.832 305 A HN 0.124 nan 8.150 nan 0.000 0.442 306 L N -0.473 120.761 121.223 0.017 0.000 2.013 306 L HA -0.248 4.092 4.340 0.000 0.000 0.212 306 L C 2.767 179.617 176.870 -0.034 0.000 1.073 306 L CA 1.978 56.803 54.840 -0.025 0.000 0.753 306 L CB -0.499 41.556 42.059 -0.006 0.000 0.890 306 L HN 0.603 nan 8.230 nan 0.000 0.432 307 E N 0.532 120.728 120.200 -0.007 0.000 2.118 307 E HA -0.250 4.100 4.350 0.000 0.000 0.195 307 E C 2.260 178.846 176.600 -0.022 0.000 0.992 307 E CA 1.269 57.661 56.400 -0.013 0.000 0.804 307 E CB 0.074 29.777 29.700 0.004 0.000 0.741 307 E HN 0.436 nan 8.360 nan 0.000 0.458 308 R N -0.527 119.966 120.500 -0.012 0.000 2.189 308 R HA 0.010 4.350 4.340 0.000 0.000 0.218 308 R C 1.896 178.174 176.300 -0.036 0.000 1.074 308 R CA 0.792 56.882 56.100 -0.017 0.000 0.991 308 R CB 0.051 30.355 30.300 0.006 0.000 0.883 308 R HN 0.081 nan 8.270 nan 0.000 0.457 309 A N 0.045 122.837 122.820 -0.047 0.000 2.308 309 A HA 0.258 4.578 4.320 0.000 0.000 0.217 309 A C 1.182 178.695 177.584 -0.118 0.000 1.216 309 A CA 0.462 52.454 52.037 -0.075 0.000 0.864 309 A CB 0.151 19.099 19.000 -0.086 0.000 0.902 309 A HN 0.341 nan 8.150 nan 0.000 0.499 310 G N -0.393 108.349 108.800 -0.097 0.000 2.273 310 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 310 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 310 G C -0.090 174.718 174.900 -0.152 0.000 1.047 310 G CA 0.826 45.865 45.100 -0.102 0.000 0.869 310 G HN 0.511 nan 8.290 nan 0.000 0.502 311 L N -0.947 120.171 121.223 -0.175 0.000 2.283 311 L HA 0.798 5.138 4.340 0.000 0.000 0.259 311 L C 0.292 177.080 176.870 -0.137 0.000 1.027 311 L CA -1.119 53.583 54.840 -0.231 0.000 0.828 311 L CB 2.200 44.017 42.059 -0.403 0.000 1.380 311 L HN 0.139 nan 8.230 nan 0.000 0.425 312 S N -0.597 115.027 115.700 -0.126 0.000 2.568 312 S HA 0.345 4.815 4.470 0.000 0.000 0.302 312 S C 0.313 174.888 174.600 -0.043 0.000 1.082 312 S CA -0.590 57.583 58.200 -0.045 0.000 1.009 312 S CB 1.840 65.026 63.200 -0.023 0.000 1.069 312 S HN 0.559 nan 8.310 nan 0.000 0.500 313 F N 3.001 122.869 119.950 -0.137 0.000 2.147 313 F HA -0.224 4.303 4.527 0.000 0.000 0.301 313 F C 2.398 178.107 175.800 -0.152 0.000 1.084 313 F CA 2.141 60.025 58.000 -0.193 0.000 1.268 313 F CB -0.413 38.446 39.000 -0.236 0.000 1.009 313 F HN 0.664 nan 8.300 nan 0.000 0.486 314 S N -1.085 114.628 115.700 0.022 0.000 2.507 314 S HA -0.150 4.320 4.470 0.000 0.000 0.235 314 S C 1.416 175.966 174.600 -0.083 0.000 0.988 314 S CA 1.106 59.293 58.200 -0.021 0.000 0.944 314 S CB -0.529 62.695 63.200 0.039 0.000 0.762 314 S HN 0.493 nan 8.310 nan 0.000 0.526 315 D N 1.174 121.503 120.400 -0.117 0.000 2.333 315 D HA 0.164 4.804 4.640 0.000 0.000 0.208 315 D C 0.403 176.684 176.300 -0.033 0.000 0.984 315 D CA 0.152 54.116 54.000 -0.060 0.000 0.873 315 D CB 0.005 40.718 40.800 -0.145 0.000 0.935 315 D HN 0.414 nan 8.370 nan 0.000 0.521 316 L N 0.969 122.064 121.223 -0.212 0.000 2.462 316 L HA 0.138 4.478 4.340 0.000 0.000 0.272 316 L C 1.637 178.404 176.870 -0.171 0.000 1.166 316 L CA -0.067 54.633 54.840 -0.233 0.000 0.880 316 L CB 1.029 42.754 42.059 -0.557 0.000 1.142 316 L HN -0.042 nan 8.230 nan 0.000 0.473 317 G N 4.104 112.854 108.800 -0.084 0.000 3.159 317 G HA2 0.347 4.307 3.960 0.000 0.000 0.232 317 G HA3 0.347 4.307 3.960 0.000 0.000 0.232 317 G C -0.308 174.541 174.900 -0.086 0.000 1.116 317 G CA 0.115 45.168 45.100 -0.079 0.000 0.767 317 G HN 0.323 nan 8.290 nan 0.000 0.547 318 L N 0.428 121.592 121.223 -0.099 0.000 2.611 318 L HA 0.578 4.918 4.340 0.000 0.000 0.260 318 L C -1.661 175.158 176.870 -0.085 0.000 0.924 318 L CA -0.666 54.128 54.840 -0.076 0.000 0.901 318 L CB 2.227 44.252 42.059 -0.056 0.000 1.369 318 L HN -0.022 nan 8.230 nan 0.000 0.415 319 I N 3.773 124.311 120.570 -0.053 0.000 2.478 319 I HA 0.403 4.573 4.170 0.000 0.000 0.287 319 I C -0.670 175.483 176.117 0.061 0.000 1.042 319 I CA -0.583 60.704 61.300 -0.022 0.000 1.067 319 I CB 2.037 40.011 38.000 -0.042 0.000 1.233 319 I HN 0.425 nan 8.210 nan 0.000 0.431 320 E N 6.335 126.581 120.200 0.077 0.000 2.063 320 E HA 0.307 4.657 4.350 0.000 0.000 0.265 320 E C -1.213 175.474 176.600 0.146 0.000 0.919 320 E CA -0.759 55.700 56.400 0.097 0.000 0.756 320 E CB 2.078 31.820 29.700 0.070 0.000 1.120 320 E HN 0.303 nan 8.360 nan 0.000 0.414 321 L N 4.543 125.878 121.223 0.186 0.000 2.277 321 L HA 0.318 4.658 4.340 0.000 0.000 0.284 321 L C -0.228 176.707 176.870 0.108 0.000 1.028 321 L CA -0.616 54.346 54.840 0.203 0.000 0.835 321 L CB 0.776 43.016 42.059 0.302 0.000 1.215 321 L HN 0.188 nan 8.230 nan 0.000 0.425 322 N N 3.230 121.955 118.700 0.042 0.000 2.359 322 N HA -0.061 4.679 4.740 0.000 0.000 0.261 322 N C -0.537 174.927 175.510 -0.078 0.000 1.267 322 N CA 0.531 53.552 53.050 -0.049 0.000 0.864 322 N CB 0.464 38.883 38.487 -0.113 0.000 1.063 322 N HN 0.603 nan 8.380 nan 0.000 0.474 323 E N 3.036 123.193 120.200 -0.071 0.000 1.856 323 E HA 0.193 4.543 4.350 0.000 0.000 0.263 323 E C 0.399 176.877 176.600 -0.203 0.000 1.137 323 E CA -0.436 55.942 56.400 -0.037 0.000 1.007 323 E CB 0.396 30.175 29.700 0.133 0.000 1.117 323 E HN 0.662 nan 8.360 nan 0.000 0.438 324 A N 3.265 125.923 122.820 -0.270 0.000 1.872 324 A HA 0.013 4.333 4.320 0.000 0.000 0.214 324 A C 0.302 177.464 177.584 -0.702 0.000 1.187 324 A CA 0.995 52.752 52.037 -0.466 0.000 0.614 324 A CB 0.115 18.947 19.000 -0.279 0.000 0.826 324 A HN 0.439 nan 8.150 nan 0.000 0.442 325 F N -3.761 116.128 119.950 -0.101 0.000 2.596 325 F HA 0.568 5.095 4.527 0.000 0.000 0.311 325 F C 1.013 176.707 175.800 -0.177 0.000 1.116 325 F CA -0.550 57.395 58.000 -0.092 0.000 0.957 325 F CB 1.503 40.432 39.000 -0.117 0.000 1.250 325 F HN 0.100 nan 8.300 nan 0.000 0.444 326 A N 2.267 125.105 122.820 0.030 0.000 1.873 326 A HA -0.132 4.188 4.320 0.000 0.000 0.218 326 A C 2.294 179.674 177.584 -0.338 0.000 1.193 326 A CA 2.575 54.455 52.037 -0.262 0.000 0.629 326 A CB -1.147 17.842 19.000 -0.018 0.000 0.826 326 A HN 0.974 nan 8.150 nan 0.000 0.447 327 A N 0.081 122.826 122.820 -0.125 0.000 1.892 327 A HA -0.279 4.041 4.320 0.000 0.000 0.218 327 A C 2.193 179.649 177.584 -0.213 0.000 1.188 327 A CA 2.448 54.395 52.037 -0.150 0.000 0.631 327 A CB -0.776 18.162 19.000 -0.103 0.000 0.822 327 A HN 0.828 nan 8.150 nan 0.000 0.447 328 Q N -0.380 119.329 119.800 -0.151 0.000 2.046 328 Q HA 0.117 4.457 4.340 0.000 0.000 0.200 328 Q C 1.985 177.813 176.000 -0.286 0.000 0.975 328 Q CA 2.067 57.760 55.803 -0.183 0.000 0.836 328 Q CB -0.773 27.944 28.738 -0.035 0.000 0.896 328 Q HN 0.455 nan 8.270 nan 0.000 0.428 329 A N 1.232 123.857 122.820 -0.326 0.000 1.908 329 A HA -0.109 4.212 4.320 0.000 0.000 0.218 329 A C 2.232 179.556 177.584 -0.433 0.000 1.181 329 A CA 1.522 53.327 52.037 -0.387 0.000 0.627 329 A CB -0.881 17.830 19.000 -0.481 0.000 0.818 329 A HN 0.443 nan 8.150 nan 0.000 0.445 330 L N -0.952 119.961 121.223 -0.517 0.000 2.131 330 L HA -0.183 4.157 4.340 0.000 0.000 0.210 330 L C 3.043 179.716 176.870 -0.329 0.000 1.092 330 L CA 0.884 55.516 54.840 -0.347 0.000 0.759 330 L CB -0.445 41.442 42.059 -0.287 0.000 0.903 330 L HN 0.466 nan 8.230 nan 0.000 0.435 331 A N -0.499 122.053 122.820 -0.446 0.000 1.930 331 A HA -0.119 4.201 4.320 0.000 0.000 0.217 331 A C 2.277 179.446 177.584 -0.692 0.000 1.175 331 A CA 1.492 53.089 52.037 -0.733 0.000 0.627 331 A CB -0.594 17.877 19.000 -0.881 0.000 0.815 331 A HN 0.205 nan 8.150 nan 0.000 0.443 332 V N 0.091 119.662 119.914 -0.572 0.000 2.358 332 V HA -0.221 3.899 4.120 0.000 0.000 0.246 332 V C 2.512 178.190 176.094 -0.693 0.000 1.047 332 V CA 1.751 63.633 62.300 -0.697 0.000 1.035 332 V CB -0.811 30.543 31.823 -0.782 0.000 0.658 332 V HN 0.562 nan 8.190 nan 0.000 0.452 333 L N -0.649 120.330 121.223 -0.407 0.000 2.079 333 L HA -0.170 4.170 4.340 0.000 0.000 0.210 333 L C 2.897 179.730 176.870 -0.062 0.000 1.081 333 L CA 1.316 56.091 54.840 -0.108 0.000 0.752 333 L CB -0.628 41.451 42.059 0.032 0.000 0.896 333 L HN 0.245 nan 8.230 nan 0.000 0.433 334 R N 0.141 120.564 120.500 -0.128 0.000 2.080 334 R HA -0.154 4.186 4.340 0.000 0.000 0.236 334 R C 2.144 178.446 176.300 0.004 0.000 1.137 334 R CA 1.284 57.371 56.100 -0.021 0.000 0.943 334 R CB -0.667 29.655 30.300 0.037 0.000 0.846 334 R HN 0.373 nan 8.270 nan 0.000 0.431 335 E N -0.565 119.592 120.200 -0.070 0.000 2.130 335 E HA -0.205 4.145 4.350 0.000 0.000 0.196 335 E C 1.827 178.443 176.600 0.026 0.000 0.998 335 E CA 0.892 57.270 56.400 -0.036 0.000 0.806 335 E CB -0.174 29.438 29.700 -0.146 0.000 0.738 335 E HN 0.415 nan 8.360 nan 0.000 0.459 336 W N 0.627 121.816 121.300 -0.184 0.000 2.905 336 W HA 0.097 4.757 4.660 0.000 0.000 0.251 336 W C 0.457 176.811 176.519 -0.274 0.000 1.305 336 W CA 0.384 57.501 57.345 -0.381 0.000 1.465 336 W CB -0.485 28.673 29.460 -0.504 0.000 1.122 336 W HN -0.135 nan 8.180 nan 0.000 0.659 337 S N 0.642 116.392 115.700 0.082 0.000 3.711 337 S HA -0.201 4.269 4.470 0.000 0.000 0.374 337 S C -0.569 174.088 174.600 0.096 0.000 0.969 337 S CA 0.310 58.550 58.200 0.065 0.000 1.198 337 S CB -1.990 61.231 63.200 0.036 0.000 0.903 337 S HN 0.134 nan 8.310 nan 0.000 0.493 338 L N 0.652 121.963 121.223 0.147 0.000 2.370 338 L HA 0.828 5.168 4.340 0.000 0.000 0.266 338 L C 0.059 177.031 176.870 0.169 0.000 1.002 338 L CA -0.195 54.760 54.840 0.191 0.000 0.818 338 L CB 2.113 44.362 42.059 0.317 0.000 1.325 338 L HN 0.236 nan 8.230 nan 0.000 0.418 339 S N 3.289 119.079 115.700 0.151 0.000 2.541 339 S HA 0.360 4.830 4.470 0.000 0.000 0.283 339 S C 1.309 176.003 174.600 0.157 0.000 1.196 339 S CA -0.580 57.700 58.200 0.134 0.000 1.062 339 S CB 0.784 64.045 63.200 0.101 0.000 1.009 339 S HN 0.716 nan 8.310 nan 0.000 0.502 340 M N 2.617 122.323 119.600 0.177 0.000 2.623 340 M HA 0.002 4.482 4.480 0.000 0.000 0.258 340 M C 0.581 176.928 176.300 0.078 0.000 1.067 340 M CA 1.446 56.860 55.300 0.190 0.000 1.068 340 M CB -0.472 32.299 32.600 0.285 0.000 1.409 340 M HN 0.592 nan 8.290 nan 0.000 0.504 341 E N 0.622 120.867 120.200 0.076 0.000 2.474 341 E HA 0.041 4.391 4.350 0.000 0.000 0.194 341 E C -0.027 176.599 176.600 0.043 0.000 1.041 341 E CA -0.159 56.266 56.400 0.043 0.000 0.874 341 E CB -0.002 29.724 29.700 0.043 0.000 0.914 341 E HN 0.506 nan 8.360 nan 0.000 0.498 342 D N 2.037 122.479 120.400 0.070 0.000 2.520 342 D HA -0.085 4.555 4.640 0.000 0.000 0.243 342 D C 0.814 177.138 176.300 0.040 0.000 1.160 342 D CA 0.460 54.501 54.000 0.068 0.000 0.877 342 D CB 0.870 41.736 40.800 0.109 0.000 1.150 342 D HN 0.102 nan 8.370 nan 0.000 0.494 343 Q N 2.930 122.742 119.800 0.021 0.000 2.308 343 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 343 Q C 1.690 177.687 176.000 -0.006 0.000 0.985 343 Q CA 1.182 56.986 55.803 0.001 0.000 0.881 343 Q CB 0.179 28.914 28.738 -0.005 0.000 0.917 343 Q HN 0.453 nan 8.270 nan 0.000 0.443 344 R N -0.199 120.302 120.500 0.001 0.000 2.161 344 R HA 0.037 4.378 4.340 0.000 0.000 0.213 344 R C 0.312 176.615 176.300 0.006 0.000 1.055 344 R CA -0.016 56.075 56.100 -0.015 0.000 0.996 344 R CB -0.034 30.241 30.300 -0.042 0.000 0.901 344 R HN 0.086 nan 8.270 nan 0.000 0.456 345 L N 2.759 124.009 121.223 0.044 0.000 2.410 345 L HA 0.066 4.406 4.340 0.000 0.000 0.273 345 L C -0.479 176.414 176.870 0.039 0.000 1.144 345 L CA 0.054 54.942 54.840 0.081 0.000 0.863 345 L CB 0.347 42.489 42.059 0.139 0.000 1.140 345 L HN 0.205 nan 8.230 nan 0.000 0.463 346 N N 5.577 124.308 118.700 0.051 0.000 2.770 346 N HA -0.198 4.542 4.740 0.000 0.000 0.283 346 N C -1.812 173.692 175.510 -0.010 0.000 1.009 346 N CA 0.852 53.917 53.050 0.026 0.000 0.828 346 N CB -0.476 38.027 38.487 0.027 0.000 0.939 346 N HN 0.584 nan 8.380 nan 0.000 0.580 347 P HA -0.137 nan 4.420 nan 0.000 0.218 347 P C 0.417 177.678 177.300 -0.066 0.000 1.148 347 P CA 1.309 64.380 63.100 -0.048 0.000 0.822 347 P CB 0.374 32.038 31.700 -0.060 0.000 0.784 348 N N -0.395 118.266 118.700 -0.065 0.000 2.273 348 N HA 0.275 5.015 4.740 0.000 0.000 0.231 348 N C 0.798 176.357 175.510 0.082 0.000 1.134 348 N CA 0.653 53.654 53.050 -0.083 0.000 0.856 348 N CB 0.865 39.145 38.487 -0.344 0.000 1.068 348 N HN 0.200 nan 8.380 nan 0.000 0.510 349 G N -0.978 107.849 108.800 0.046 0.000 2.587 349 G HA2 0.158 4.119 3.960 0.000 0.000 0.686 349 G HA3 0.158 4.119 3.960 0.000 0.000 0.686 349 G C -0.377 174.546 174.900 0.039 0.000 1.236 349 G CA -0.619 44.507 45.100 0.044 0.000 0.820 349 G HN 0.370 nan 8.290 nan 0.000 0.645 350 G N -1.164 107.630 108.800 -0.011 0.000 2.735 350 G HA2 0.831 4.791 3.960 0.000 0.000 0.301 350 G HA3 0.831 4.791 3.960 0.000 0.000 0.301 350 G C 1.244 176.131 174.900 -0.023 0.000 1.279 350 G CA 0.865 45.967 45.100 0.003 0.000 1.019 350 G HN 2.041 nan 8.290 nan 0.000 0.497 351 A N -0.512 122.288 122.820 -0.033 0.000 1.997 351 A HA -0.098 4.223 4.320 0.000 0.000 0.221 351 A C 2.283 179.832 177.584 -0.057 0.000 1.172 351 A CA 1.559 53.560 52.037 -0.059 0.000 0.645 351 A CB -0.587 18.319 19.000 -0.156 0.000 0.813 351 A HN 0.571 nan 8.150 nan 0.000 0.454 352 I N -1.000 119.541 120.570 -0.047 0.000 2.264 352 I HA -0.329 3.841 4.170 0.000 0.000 0.248 352 I C 2.735 178.762 176.117 -0.150 0.000 1.111 352 I CA 1.376 62.654 61.300 -0.037 0.000 1.382 352 I CB -0.155 37.877 38.000 0.052 0.000 1.060 352 I HN 0.431 nan 8.210 nan 0.000 0.418 353 A N -0.250 122.389 122.820 -0.301 0.000 1.993 353 A HA 0.159 4.479 4.320 0.000 0.000 0.207 353 A C 2.106 179.591 177.584 -0.165 0.000 1.224 353 A CA 0.163 51.883 52.037 -0.529 0.000 0.749 353 A CB -0.236 18.306 19.000 -0.764 0.000 0.884 353 A HN 0.279 nan 8.150 nan 0.000 0.467 354 L N -0.949 120.224 121.223 -0.084 0.000 2.162 354 L HA 0.330 4.670 4.340 0.000 0.000 0.205 354 L C 1.204 178.067 176.870 -0.012 0.000 1.086 354 L CA 0.817 55.642 54.840 -0.026 0.000 0.778 354 L CB -0.382 41.667 42.059 -0.018 0.000 0.928 354 L HN 0.558 nan 8.230 nan 0.000 0.446 355 G N -1.149 107.649 108.800 -0.003 0.000 2.453 355 G HA2 -0.064 3.897 3.960 0.000 0.000 0.665 355 G HA3 -0.064 3.897 3.960 0.000 0.000 0.665 355 G C -1.484 173.467 174.900 0.086 0.000 1.411 355 G CA -0.870 44.249 45.100 0.031 0.000 0.889 355 G HN 0.177 nan 8.290 nan 0.000 0.651 356 H N 2.334 121.378 119.070 -0.044 0.000 2.340 356 H HA 0.525 5.081 4.556 0.000 0.000 0.233 356 H C -2.120 173.183 175.328 -0.042 0.000 1.435 356 H CA -2.335 53.681 56.048 -0.053 0.000 1.389 356 H CB 1.280 30.988 29.762 -0.091 0.000 1.491 356 H HN 0.352 nan 8.280 nan 0.000 0.518 357 P HA 0.014 nan 4.420 nan 0.000 0.237 357 P C 1.065 178.265 177.300 -0.167 0.000 1.788 357 P CA 0.002 63.047 63.100 -0.091 0.000 1.061 357 P CB 0.009 31.695 31.700 -0.024 0.000 1.967 358 L N 1.478 122.451 121.223 -0.417 0.000 2.553 358 L HA -0.380 3.960 4.340 0.000 0.000 0.245 358 L C 2.588 179.370 176.870 -0.148 0.000 1.547 358 L CA 2.270 56.864 54.840 -0.410 0.000 0.787 358 L CB -2.319 39.553 42.059 -0.311 0.000 1.226 358 L HN 0.273 nan 8.230 nan 0.000 0.399 359 G N -1.404 107.334 108.800 -0.103 0.000 2.562 359 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 359 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 359 G C 1.342 176.230 174.900 -0.020 0.000 1.102 359 G CA 1.307 46.377 45.100 -0.050 0.000 0.742 359 G HN 0.737 nan 8.290 nan 0.000 0.587 360 A N -0.431 122.379 122.820 -0.017 0.000 2.220 360 A HA 0.461 4.781 4.320 0.000 0.000 0.211 360 A C 2.453 180.059 177.584 0.037 0.000 1.176 360 A CA 1.264 53.307 52.037 0.009 0.000 0.834 360 A CB -0.011 18.992 19.000 0.005 0.000 0.868 360 A HN 0.214 nan 8.150 nan 0.000 0.488 361 S N 0.285 116.024 115.700 0.065 0.000 2.383 361 S HA -0.109 4.361 4.470 0.000 0.000 0.229 361 S C 2.071 176.722 174.600 0.086 0.000 1.030 361 S CA 1.340 59.613 58.200 0.122 0.000 1.002 361 S CB -0.460 62.924 63.200 0.308 0.000 0.829 361 S HN 0.756 nan 8.310 nan 0.000 0.467 362 G N 1.436 110.279 108.800 0.071 0.000 2.514 362 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 362 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 362 G C 1.576 176.503 174.900 0.045 0.000 1.198 362 G CA 1.059 46.190 45.100 0.051 0.000 0.780 362 G HN 0.602 nan 8.290 nan 0.000 0.565 363 A N 0.075 122.919 122.820 0.040 0.000 1.969 363 A HA 0.023 4.343 4.320 0.000 0.000 0.218 363 A C 2.389 180.003 177.584 0.050 0.000 1.169 363 A CA 1.805 53.867 52.037 0.042 0.000 0.635 363 A CB -0.405 18.618 19.000 0.039 0.000 0.810 363 A HN 0.267 nan 8.150 nan 0.000 0.445 364 R N 0.926 121.455 120.500 0.049 0.000 2.082 364 R HA -0.165 4.175 4.340 0.000 0.000 0.234 364 R C 2.064 178.399 176.300 0.058 0.000 1.136 364 R CA 2.231 58.360 56.100 0.047 0.000 0.935 364 R CB -0.861 29.464 30.300 0.042 0.000 0.842 364 R HN 0.744 nan 8.270 nan 0.000 0.430 365 I N -0.820 119.785 120.570 0.058 0.000 2.493 365 I HA -0.181 3.989 4.170 0.000 0.000 0.254 365 I C 2.253 178.410 176.117 0.067 0.000 1.160 365 I CA 1.025 62.363 61.300 0.064 0.000 1.445 365 I CB -0.467 37.566 38.000 0.056 0.000 1.086 365 I HN 0.049 nan 8.210 nan 0.000 0.433 366 L N 1.605 122.865 121.223 0.062 0.000 2.093 366 L HA -0.086 4.254 4.340 0.000 0.000 0.208 366 L C 2.410 179.327 176.870 0.078 0.000 1.085 366 L CA 2.152 57.028 54.840 0.060 0.000 0.755 366 L CB -1.006 41.083 42.059 0.051 0.000 0.904 366 L HN 0.228 nan 8.230 nan 0.000 0.435 367 T N -1.223 113.387 114.554 0.093 0.000 2.746 367 T HA -0.158 4.192 4.350 0.000 0.000 0.267 367 T C 1.693 176.496 174.700 0.172 0.000 1.039 367 T CA 1.948 64.133 62.100 0.140 0.000 1.142 367 T CB -0.455 68.480 68.868 0.112 0.000 0.866 367 T HN 0.399 nan 8.240 nan 0.000 0.444 368 T N 2.135 116.765 114.554 0.127 0.000 2.915 368 T HA 0.040 4.390 4.350 0.000 0.000 0.269 368 T C 1.836 176.588 174.700 0.087 0.000 1.071 368 T CA 0.500 62.678 62.100 0.130 0.000 1.132 368 T CB -0.315 68.652 68.868 0.165 0.000 0.878 368 T HN 0.117 nan 8.240 nan 0.000 0.479 369 L N 1.254 122.520 121.223 0.071 0.000 1.988 369 L HA 0.025 4.365 4.340 0.000 0.000 0.207 369 L C 2.455 179.336 176.870 0.019 0.000 1.071 369 L CA 1.579 56.441 54.840 0.036 0.000 0.744 369 L CB -1.017 41.063 42.059 0.035 0.000 0.893 369 L HN 0.024 nan 8.230 nan 0.000 0.433 370 V N 0.199 120.128 119.914 0.026 0.000 2.252 370 V HA -0.387 3.733 4.120 0.000 0.000 0.249 370 V C 2.662 178.711 176.094 -0.075 0.000 1.056 370 V CA 2.270 64.553 62.300 -0.029 0.000 1.022 370 V CB -0.947 30.859 31.823 -0.028 0.000 0.641 370 V HN 0.603 nan 8.190 nan 0.000 0.445 371 H N -0.851 118.197 119.070 -0.036 0.000 2.352 371 H HA -0.186 4.370 4.556 0.000 0.000 0.299 371 H C 2.437 177.715 175.328 -0.083 0.000 1.097 371 H CA 2.103 58.118 56.048 -0.055 0.000 1.311 371 H CB 0.148 29.880 29.762 -0.050 0.000 1.377 371 H HN 0.487 nan 8.280 nan 0.000 0.504 372 E N 0.662 120.872 120.200 0.018 0.000 2.072 372 E HA -0.089 4.261 4.350 0.000 0.000 0.190 372 E C 2.429 178.990 176.600 -0.065 0.000 0.982 372 E CA 0.646 57.016 56.400 -0.050 0.000 0.803 372 E CB -0.103 29.555 29.700 -0.069 0.000 0.755 372 E HN 0.309 nan 8.360 nan 0.000 0.453 373 M N -0.046 119.516 119.600 -0.064 0.000 2.106 373 M HA -0.229 4.251 4.480 0.000 0.000 0.259 373 M C 2.465 178.703 176.300 -0.102 0.000 1.068 373 M CA 2.086 57.335 55.300 -0.084 0.000 1.100 373 M CB -0.283 32.265 32.600 -0.087 0.000 1.351 373 M HN 0.063 nan 8.290 nan 0.000 0.404 374 R N 1.128 121.561 120.500 -0.112 0.000 2.081 374 R HA -0.166 4.174 4.340 0.000 0.000 0.235 374 R C 2.231 178.473 176.300 -0.097 0.000 1.131 374 R CA 1.957 57.984 56.100 -0.121 0.000 0.960 374 R CB -0.280 29.928 30.300 -0.152 0.000 0.856 374 R HN 0.448 nan 8.270 nan 0.000 0.436 375 R N 0.677 121.129 120.500 -0.081 0.000 2.092 375 R HA -0.105 4.235 4.340 0.000 0.000 0.231 375 R C 1.528 177.785 176.300 -0.072 0.000 1.119 375 R CA 1.584 57.642 56.100 -0.070 0.000 0.970 375 R CB -0.419 29.842 30.300 -0.066 0.000 0.864 375 R HN 0.344 nan 8.270 nan 0.000 0.440 376 R N 1.159 121.614 120.500 -0.076 0.000 2.466 376 R HA 0.255 4.595 4.340 0.000 0.000 0.279 376 R C -0.365 175.887 176.300 -0.079 0.000 0.976 376 R CA -0.422 55.634 56.100 -0.073 0.000 1.081 376 R CB 0.026 30.284 30.300 -0.070 0.000 1.215 376 R HN 0.033 nan 8.270 nan 0.000 0.546 377 K N 0.618 120.964 120.400 -0.090 0.000 3.156 377 K HA -0.151 4.169 4.320 0.000 0.000 0.266 377 K C -0.519 176.010 176.600 -0.118 0.000 0.966 377 K CA 0.568 56.792 56.287 -0.104 0.000 0.719 377 K CB -1.547 30.897 32.500 -0.093 0.000 1.333 377 K HN 0.107 nan 8.250 nan 0.000 0.468 378 V N 1.209 121.049 119.914 -0.123 0.000 2.732 378 V HA -0.011 4.109 4.120 0.000 0.000 0.297 378 V C 1.782 177.753 176.094 -0.205 0.000 1.060 378 V CA 0.078 62.297 62.300 -0.135 0.000 1.038 378 V CB 1.623 33.383 31.823 -0.105 0.000 1.003 378 V HN 0.471 nan 8.190 nan 0.000 0.481 379 Q N 3.183 122.810 119.800 -0.288 0.000 2.165 379 Q HA 0.151 4.491 4.340 0.000 0.000 0.197 379 Q C -0.226 175.328 176.000 -0.743 0.000 0.952 379 Q CA 0.974 56.434 55.803 -0.571 0.000 0.848 379 Q CB 0.309 28.590 28.738 -0.762 0.000 0.931 379 Q HN 0.675 nan 8.270 nan 0.000 0.470 380 F N -0.111 119.790 119.950 -0.081 0.000 2.477 380 F HA 0.614 5.141 4.527 0.000 0.000 0.335 380 F C 0.265 176.001 175.800 -0.107 0.000 1.130 380 F CA -0.948 56.999 58.000 -0.087 0.000 0.948 380 F CB 2.077 41.020 39.000 -0.096 0.000 1.154 380 F HN -0.002 nan 8.300 nan 0.000 0.439 381 G N 2.544 111.403 108.800 0.099 0.000 2.481 381 G HA2 0.677 4.637 3.960 0.000 0.000 0.315 381 G HA3 0.677 4.637 3.960 0.000 0.000 0.315 381 G C -2.299 172.605 174.900 0.007 0.000 1.231 381 G CA -0.738 44.370 45.100 0.014 0.000 0.968 381 G HN 0.505 nan 8.290 nan 0.000 0.482 382 L N 1.135 122.339 121.223 -0.031 0.000 2.381 382 L HA 0.867 5.207 4.340 0.000 0.000 0.274 382 L C -0.260 176.630 176.870 0.033 0.000 0.988 382 L CA -0.978 53.852 54.840 -0.017 0.000 0.824 382 L CB 1.740 43.740 42.059 -0.098 0.000 1.263 382 L HN 0.795 nan 8.230 nan 0.000 0.410 383 A N 3.242 126.098 122.820 0.061 0.000 2.311 383 A HA 0.796 5.116 4.320 0.000 0.000 0.306 383 A C -0.528 177.117 177.584 0.102 0.000 1.189 383 A CA -0.286 51.798 52.037 0.079 0.000 0.791 383 A CB 1.246 20.282 19.000 0.061 0.000 1.172 383 A HN 0.756 nan 8.150 nan 0.000 0.481 384 T N 2.163 116.798 114.554 0.134 0.000 2.894 384 T HA 0.755 5.105 4.350 0.000 0.000 0.309 384 T C -0.920 173.841 174.700 0.103 0.000 1.208 384 T CA -0.370 61.813 62.100 0.139 0.000 1.016 384 T CB 0.842 69.846 68.868 0.228 0.000 1.192 384 T HN 0.654 nan 8.240 nan 0.000 0.491 385 M N 2.020 121.658 119.600 0.065 0.000 2.575 385 M HA 0.525 5.005 4.480 0.000 0.000 0.284 385 M C -0.387 175.917 176.300 0.008 0.000 1.253 385 M CA -0.947 54.367 55.300 0.024 0.000 0.861 385 M CB 2.173 34.787 32.600 0.023 0.000 1.733 385 M HN 0.844 nan 8.290 nan 0.000 0.462 386 C N 0.416 119.706 119.300 -0.016 0.000 2.466 386 C HA 0.857 5.317 4.460 0.000 0.000 0.379 386 C C -0.276 174.718 174.990 0.007 0.000 1.251 386 C CA -0.825 58.184 59.018 -0.015 0.000 2.263 386 C CB -0.433 27.292 27.740 -0.025 0.000 2.511 386 C HN 0.777 nan 8.230 nan 0.000 0.573 387 I N 2.168 122.738 120.570 0.001 0.000 2.498 387 I HA 0.491 4.661 4.170 0.000 0.000 0.290 387 I C 1.059 177.167 176.117 -0.016 0.000 1.032 387 I CA -0.230 61.069 61.300 -0.002 0.000 1.073 387 I CB 1.608 39.601 38.000 -0.012 0.000 1.251 387 I HN 1.061 nan 8.210 nan 0.000 0.426 388 G N 4.080 112.864 108.800 -0.028 0.000 2.368 388 G HA2 0.270 4.231 3.960 0.000 0.000 0.233 388 G HA3 0.270 4.231 3.960 0.000 0.000 0.233 388 G C 0.748 175.603 174.900 -0.074 0.000 1.267 388 G CA -0.023 45.042 45.100 -0.059 0.000 0.873 388 G HN 0.815 nan 8.290 nan 0.000 0.539 389 V N 0.799 120.688 119.914 -0.041 0.000 3.710 389 V HA -0.193 3.927 4.120 0.000 0.000 0.214 389 V C 1.507 177.578 176.094 -0.038 0.000 0.429 389 V CA 1.634 63.935 62.300 0.001 0.000 1.007 389 V CB -1.900 29.904 31.823 -0.032 0.000 1.117 389 V HN 2.909 nan 8.190 nan 0.000 1.243 390 G N -0.563 108.214 108.800 -0.039 0.000 2.600 390 G HA2 -0.086 3.874 3.960 0.000 0.000 0.251 390 G HA3 -0.086 3.874 3.960 0.000 0.000 0.251 390 G C -0.523 174.349 174.900 -0.047 0.000 1.142 390 G CA 0.356 45.423 45.100 -0.054 0.000 0.994 390 G HN 0.893 nan 8.290 nan 0.000 0.511 391 Q N -1.519 118.261 119.800 -0.033 0.000 2.565 391 Q HA 0.764 5.104 4.340 0.000 0.000 0.294 391 Q C -0.076 175.916 176.000 -0.013 0.000 1.005 391 Q CA -0.551 55.237 55.803 -0.024 0.000 0.771 391 Q CB 2.503 31.226 28.738 -0.025 0.000 1.486 391 Q HN 1.076 nan 8.270 nan 0.000 0.422 392 G N 0.481 109.279 108.800 -0.003 0.000 2.733 392 G HA2 0.692 4.652 3.960 0.000 0.000 0.297 392 G HA3 0.692 4.652 3.960 0.000 0.000 0.297 392 G C -1.988 172.925 174.900 0.022 0.000 1.422 392 G CA -0.341 44.765 45.100 0.010 0.000 0.942 392 G HN 0.505 nan 8.290 nan 0.000 0.510 393 I N 0.617 121.207 120.570 0.033 0.000 2.686 393 I HA 0.830 5.000 4.170 0.000 0.000 0.295 393 I C -0.564 175.590 176.117 0.062 0.000 1.114 393 I CA -0.967 60.355 61.300 0.037 0.000 1.038 393 I CB 2.167 40.178 38.000 0.019 0.000 1.238 393 I HN 0.875 nan 8.210 nan 0.000 0.420 394 A N 6.019 128.880 122.820 0.068 0.000 2.549 394 A HA 0.821 5.141 4.320 0.000 0.000 0.297 394 A C -1.963 175.662 177.584 0.070 0.000 1.061 394 A CA -0.493 51.597 52.037 0.087 0.000 0.690 394 A CB 2.011 21.086 19.000 0.125 0.000 1.287 394 A HN 0.426 nan 8.150 nan 0.000 0.402 395 V N 1.843 121.797 119.914 0.067 0.000 2.577 395 V HA 0.467 4.587 4.120 0.000 0.000 0.303 395 V C -0.557 175.577 176.094 0.065 0.000 1.042 395 V CA -0.548 61.790 62.300 0.063 0.000 0.872 395 V CB 1.862 33.713 31.823 0.047 0.000 0.998 395 V HN 0.766 nan 8.190 nan 0.000 0.423 396 V N 5.583 125.542 119.914 0.075 0.000 2.407 396 V HA 0.587 4.707 4.120 0.000 0.000 0.278 396 V C -0.104 176.055 176.094 0.109 0.000 1.037 396 V CA -0.492 61.849 62.300 0.069 0.000 0.900 396 V CB 1.594 33.440 31.823 0.038 0.000 0.983 396 V HN 0.566 nan 8.190 nan 0.000 0.459 397 V N 3.861 123.844 119.914 0.115 0.000 2.735 397 V HA 0.479 4.599 4.120 0.000 0.000 0.310 397 V C -0.280 175.909 176.094 0.158 0.000 1.061 397 V CA -0.619 61.755 62.300 0.123 0.000 0.913 397 V CB 2.126 33.991 31.823 0.069 0.000 1.005 397 V HN 0.971 nan 8.190 nan 0.000 0.428 398 E N 2.335 122.615 120.200 0.132 0.000 2.158 398 E HA 0.583 4.933 4.350 0.000 0.000 0.271 398 E C 0.102 176.639 176.600 -0.105 0.000 0.911 398 E CA -0.483 55.935 56.400 0.029 0.000 0.767 398 E CB 1.782 31.553 29.700 0.119 0.000 1.120 398 E HN 0.861 nan 8.360 nan 0.000 0.405 399 G N 3.988 112.667 108.800 -0.202 0.000 2.569 399 G HA2 0.381 4.341 3.960 0.000 0.000 0.249 399 G HA3 0.381 4.341 3.960 0.000 0.000 0.249 399 G C -0.173 174.593 174.900 -0.223 0.000 1.216 399 G CA -0.083 44.899 45.100 -0.197 0.000 0.845 399 G HN 0.520 nan 8.290 nan 0.000 0.568 400 M N 0.000 119.462 119.600 -0.230 0.000 2.572 400 M HA 0.000 4.480 4.480 0.000 0.000 0.227 400 M CA 0.000 55.147 55.300 -0.254 0.000 0.988 400 M CB 0.000 32.372 32.600 -0.379 0.000 1.302 400 M HN 0.000 nan 8.290 nan 0.000 0.411