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 3e97_1_A DATA FIRST_RESID 0 DATA SEQUENCE GVGRLDDLKR SPLFQNVPED AXREALKVVT ERNFQPDELV VEQDAEGEAL DATA SEQUENCE HLVTTGVVRV SRVSLXXRER VLGDIYAPGV VGETAVLAHQ ERSASVRALT DATA SEQUENCE PVRTLXLHRE HFELILRRHP RVLWNLAEXL ARRVTFLNDE LIAFGQNTEA DATA SEQUENCE ALTHVFANLY RQRLAAGVPQ PEVLPLGTQD IXARTSSSRE TVSRVLKRLE DATA SEQUENCE AHNILEVSPR SVTLLDLAAL EALS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 0 G C 0.000 174.884 174.900 -0.027 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 1 V N 0.239 120.136 119.914 -0.028 0.000 3.287 1 V HA 0.424 4.537 4.120 -0.013 0.000 0.306 1 V C 1.775 177.847 176.094 -0.036 0.000 1.103 1 V CA 0.653 62.934 62.300 -0.032 0.000 1.159 1 V CB 0.992 32.796 31.823 -0.031 0.000 1.036 1 V HN 1.291 nan 8.190 nan 0.000 0.487 2 G N 2.463 111.237 108.800 -0.043 0.000 2.305 2 G HA2 0.254 4.206 3.960 -0.013 0.000 0.243 2 G HA3 0.254 4.206 3.960 -0.013 0.000 0.243 2 G C -0.065 174.800 174.900 -0.059 0.000 1.288 2 G CA -0.215 44.853 45.100 -0.054 0.000 0.901 2 G HN 0.681 nan 8.290 nan 0.000 0.516 3 R N 1.472 121.936 120.500 -0.060 0.000 2.787 3 R HA 0.325 4.658 4.340 -0.013 0.000 0.271 3 R C 0.985 177.237 176.300 -0.080 0.000 0.993 3 R CA -1.090 54.975 56.100 -0.059 0.000 0.993 3 R CB 1.569 31.843 30.300 -0.043 0.000 1.155 3 R HN 0.427 nan 8.270 nan 0.000 0.486 4 L N 1.623 122.799 121.223 -0.078 0.000 2.191 4 L HA -0.165 4.167 4.340 -0.013 0.000 0.212 4 L C 1.087 177.909 176.870 -0.079 0.000 1.103 4 L CA 1.941 56.724 54.840 -0.095 0.000 0.769 4 L CB -0.288 41.726 42.059 -0.075 0.000 0.908 4 L HN 0.615 nan 8.230 nan 0.000 0.438 5 D N -0.125 120.243 120.400 -0.053 0.000 2.123 5 D HA -0.209 4.424 4.640 -0.013 0.000 0.196 5 D C 1.754 178.034 176.300 -0.033 0.000 0.992 5 D CA 1.555 55.534 54.000 -0.035 0.000 0.833 5 D CB -0.320 40.466 40.800 -0.024 0.000 0.954 5 D HN 0.421 nan 8.370 nan 0.000 0.455 6 D N 0.296 120.670 120.400 -0.044 0.000 2.123 6 D HA -0.114 4.519 4.640 -0.013 0.000 0.196 6 D C 2.353 178.626 176.300 -0.045 0.000 0.992 6 D CA 0.603 54.581 54.000 -0.037 0.000 0.833 6 D CB -0.211 40.561 40.800 -0.046 0.000 0.954 6 D HN 0.275 nan 8.370 nan 0.000 0.455 7 L N 0.667 121.821 121.223 -0.116 0.000 2.131 7 L HA -0.103 4.230 4.340 -0.013 0.000 0.206 7 L C 2.578 179.426 176.870 -0.036 0.000 1.087 7 L CA 0.630 55.356 54.840 -0.191 0.000 0.767 7 L CB -0.292 41.449 42.059 -0.531 0.000 0.917 7 L HN -0.109 nan 8.230 nan 0.000 0.441 8 K N 0.150 120.530 120.400 -0.032 0.000 2.152 8 K HA -0.122 4.190 4.320 -0.013 0.000 0.206 8 K C 2.044 178.675 176.600 0.051 0.000 1.048 8 K CA 1.196 57.495 56.287 0.020 0.000 0.933 8 K CB -0.480 32.020 32.500 -0.001 0.000 0.721 8 K HN 0.454 nan 8.250 nan 0.000 0.447 9 R N 0.335 120.860 120.500 0.040 0.000 2.276 9 R HA 0.169 4.501 4.340 -0.013 0.000 0.196 9 R C 1.209 177.552 176.300 0.072 0.000 0.961 9 R CA 0.096 56.224 56.100 0.047 0.000 1.024 9 R CB 0.209 30.526 30.300 0.029 0.000 0.940 9 R HN 0.104 nan 8.270 nan 0.000 0.480 10 S N 1.588 117.355 115.700 0.113 0.000 2.549 10 S HA 0.108 4.570 4.470 -0.013 0.000 0.279 10 S C -1.487 173.201 174.600 0.147 0.000 1.321 10 S CA -1.694 56.597 58.200 0.152 0.000 1.054 10 S CB 0.962 64.320 63.200 0.264 0.000 0.899 10 S HN -0.028 nan 8.310 nan 0.000 0.497 11 P HA -0.107 nan 4.420 nan 0.000 0.218 11 P C 1.479 178.806 177.300 0.044 0.000 1.148 11 P CA 1.024 64.161 63.100 0.062 0.000 0.822 11 P CB 0.007 31.728 31.700 0.035 0.000 0.784 12 L N -2.391 118.847 121.223 0.024 0.000 2.201 12 L HA -0.061 4.271 4.340 -0.013 0.000 0.212 12 L C 1.501 178.129 176.870 -0.403 0.000 1.105 12 L CA 1.256 55.992 54.840 -0.174 0.000 0.775 12 L CB -0.503 41.405 42.059 -0.251 0.000 0.913 12 L HN -0.107 nan 8.230 nan 0.000 0.440 13 F N -1.250 118.737 119.950 0.061 0.000 2.708 13 F HA 0.206 4.724 4.527 -0.015 0.000 0.300 13 F C 1.035 176.856 175.800 0.034 0.000 1.118 13 F CA -0.553 57.474 58.000 0.045 0.000 1.307 13 F CB 0.034 39.048 39.000 0.024 0.000 0.986 13 F HN -0.015 nan 8.300 nan 0.000 0.522 14 Q N 1.304 121.187 119.800 0.138 0.000 2.289 14 Q HA 0.038 4.371 4.340 -0.013 0.000 0.273 14 Q C 0.416 176.463 176.000 0.079 0.000 1.029 14 Q CA 0.235 56.097 55.803 0.099 0.000 0.896 14 Q CB 0.254 29.038 28.738 0.076 0.000 1.182 14 Q HN 0.265 nan 8.270 nan 0.000 0.385 15 N N 1.039 119.777 118.700 0.064 0.000 2.721 15 N HA -0.182 4.550 4.740 -0.013 0.000 0.249 15 N C -0.826 174.710 175.510 0.043 0.000 1.072 15 N CA 1.176 54.250 53.050 0.039 0.000 0.710 15 N CB -1.667 36.828 38.487 0.015 0.000 0.993 15 N HN 0.476 nan 8.380 nan 0.000 0.547 16 V N -2.681 117.279 119.914 0.078 0.000 2.612 16 V HA 0.793 4.906 4.120 -0.013 0.000 0.301 16 V C -1.824 174.305 176.094 0.060 0.000 1.046 16 V CA -1.885 60.465 62.300 0.082 0.000 0.946 16 V CB 1.435 33.343 31.823 0.141 0.000 1.003 16 V HN -0.120 nan 8.190 nan 0.000 0.459 17 P HA 0.151 nan 4.420 nan 0.000 0.268 17 P C 0.808 178.104 177.300 -0.007 0.000 1.205 17 P CA 0.060 63.171 63.100 0.019 0.000 0.771 17 P CB 0.581 32.302 31.700 0.035 0.000 0.858 18 E N 2.177 122.373 120.200 -0.007 0.000 2.147 18 E HA -0.316 4.026 4.350 -0.013 0.000 0.199 18 E C 1.170 177.742 176.600 -0.047 0.000 1.005 18 E CA 1.785 58.169 56.400 -0.025 0.000 0.810 18 E CB -0.054 29.636 29.700 -0.017 0.000 0.736 18 E HN 0.554 nan 8.360 nan 0.000 0.460 19 D N 0.637 121.017 120.400 -0.033 0.000 2.219 19 D HA -0.102 4.530 4.640 -0.013 0.000 0.205 19 D C 0.897 177.130 176.300 -0.112 0.000 0.970 19 D CA 0.970 54.953 54.000 -0.028 0.000 0.851 19 D CB -0.513 40.310 40.800 0.039 0.000 0.943 19 D HN 0.225 nan 8.370 nan 0.000 0.488 23 E N 1.737 121.917 120.200 -0.035 0.000 2.077 23 E HA -0.110 4.232 4.350 -0.013 0.000 0.193 23 E C 1.881 178.481 176.600 0.001 0.000 0.989 23 E CA 1.508 57.918 56.400 0.017 0.000 0.800 23 E CB 0.012 29.778 29.700 0.110 0.000 0.746 23 E HN 0.353 nan 8.360 nan 0.000 0.452 24 A N 1.208 124.016 122.820 -0.020 0.000 1.898 24 A HA -0.142 4.171 4.320 -0.013 0.000 0.216 24 A C 2.181 179.713 177.584 -0.087 0.000 1.181 24 A CA 0.928 52.952 52.037 -0.021 0.000 0.620 24 A CB -0.607 18.338 19.000 -0.092 0.000 0.819 24 A HN 0.139 nan 8.150 nan 0.000 0.442 25 L N -0.382 120.765 121.223 -0.127 0.000 2.127 25 L HA -0.208 4.125 4.340 -0.013 0.000 0.211 25 L C 2.697 179.516 176.870 -0.085 0.000 1.089 25 L CA 1.573 56.344 54.840 -0.115 0.000 0.757 25 L CB -0.421 41.569 42.059 -0.115 0.000 0.899 25 L HN 0.280 nan 8.230 nan 0.000 0.434 26 K N -0.381 119.973 120.400 -0.077 0.000 2.283 26 K HA -0.053 4.259 4.320 -0.013 0.000 0.202 26 K C 1.493 178.028 176.600 -0.108 0.000 1.048 26 K CA 1.169 57.411 56.287 -0.075 0.000 0.948 26 K CB -0.388 32.076 32.500 -0.061 0.000 0.742 26 K HN 0.538 nan 8.250 nan 0.000 0.458 27 V N -1.757 118.073 119.914 -0.140 0.000 3.276 27 V HA 0.366 4.479 4.120 -0.013 0.000 0.319 27 V C 0.404 176.434 176.094 -0.106 0.000 1.427 27 V CA -0.556 61.614 62.300 -0.217 0.000 1.102 27 V CB -0.067 31.452 31.823 -0.507 0.000 1.020 27 V HN 0.138 nan 8.190 nan 0.000 0.456 28 V N -0.736 119.131 119.914 -0.078 0.000 2.834 28 V HA 0.955 5.067 4.120 -0.013 0.000 0.313 28 V C 0.043 176.101 176.094 -0.060 0.000 1.060 28 V CA 0.352 62.611 62.300 -0.069 0.000 0.989 28 V CB 1.267 33.046 31.823 -0.073 0.000 1.041 28 V HN 0.592 nan 8.190 nan 0.000 0.459 29 T N -0.358 114.156 114.554 -0.066 0.000 2.881 29 T HA 0.503 4.845 4.350 -0.013 0.000 0.290 29 T C -0.522 174.154 174.700 -0.041 0.000 1.000 29 T CA -0.463 61.609 62.100 -0.047 0.000 0.978 29 T CB 1.573 70.419 68.868 -0.037 0.000 0.997 29 T HN 1.079 nan 8.240 nan 0.000 0.443 30 E N 2.201 122.380 120.200 -0.034 0.000 2.360 30 E HA 0.231 4.574 4.350 -0.013 0.000 0.269 30 E C -0.613 175.963 176.600 -0.039 0.000 1.022 30 E CA -0.569 55.815 56.400 -0.027 0.000 0.887 30 E CB 0.437 30.116 29.700 -0.034 0.000 0.990 30 E HN 0.393 nan 8.360 nan 0.000 0.426 31 R N 3.616 124.099 120.500 -0.029 0.000 2.538 31 R HA 0.355 4.687 4.340 -0.013 0.000 0.292 31 R C -1.317 174.815 176.300 -0.280 0.000 1.008 31 R CA -0.836 55.175 56.100 -0.148 0.000 0.896 31 R CB 1.357 31.666 30.300 0.015 0.000 1.187 31 R HN 0.600 nan 8.270 nan 0.000 0.440 32 N N 1.678 120.080 118.700 -0.496 0.000 2.361 32 N HA 0.616 5.348 4.740 -0.013 0.000 0.302 32 N C -1.264 173.814 175.510 -0.720 0.000 1.074 32 N CA -0.324 52.491 53.050 -0.392 0.000 0.850 32 N CB 1.429 39.803 38.487 -0.189 0.000 1.228 32 N HN 0.242 nan 8.380 nan 0.000 0.491 33 F N 0.407 120.344 119.950 -0.023 0.000 2.565 33 F HA 0.417 4.936 4.527 -0.013 0.000 0.313 33 F C 0.105 175.887 175.800 -0.030 0.000 1.091 33 F CA -0.976 57.005 58.000 -0.032 0.000 0.915 33 F CB 1.586 40.554 39.000 -0.053 0.000 1.208 33 F HN 0.108 nan 8.300 nan 0.000 0.453 34 Q N 1.808 121.689 119.800 0.134 0.000 2.193 34 Q HA 0.431 4.764 4.340 -0.013 0.000 0.246 34 Q C -2.530 173.510 176.000 0.065 0.000 0.959 34 Q CA -2.478 53.366 55.803 0.069 0.000 0.904 34 Q CB 0.852 29.611 28.738 0.035 0.000 1.238 34 Q HN 0.216 nan 8.270 nan 0.000 0.469 35 P HA -0.077 nan 4.420 nan 0.000 0.264 35 P C -0.424 176.884 177.300 0.013 0.000 1.183 35 P CA 0.748 63.857 63.100 0.014 0.000 0.763 35 P CB 0.353 32.056 31.700 0.006 0.000 0.807 36 D N -0.737 119.662 120.400 -0.002 0.000 2.911 36 D HA -0.146 4.487 4.640 -0.013 0.000 0.199 36 D C -0.197 176.102 176.300 -0.001 0.000 1.041 36 D CA 1.088 55.084 54.000 -0.006 0.000 1.013 36 D CB -0.985 39.815 40.800 -0.001 0.000 1.093 36 D HN 0.552 nan 8.370 nan 0.000 0.431 37 E N 0.358 120.572 120.200 0.023 0.000 2.343 37 E HA 0.403 4.746 4.350 -0.013 0.000 0.269 37 E C 0.571 177.150 176.600 -0.034 0.000 1.047 37 E CA -0.446 55.985 56.400 0.050 0.000 0.874 37 E CB 1.152 30.954 29.700 0.169 0.000 1.033 37 E HN 0.170 nan 8.360 nan 0.000 0.409 38 L N 2.622 123.818 121.223 -0.046 0.000 2.367 38 L HA 0.109 4.441 4.340 -0.013 0.000 0.275 38 L C -0.255 176.398 176.870 -0.362 0.000 1.129 38 L CA -0.558 54.189 54.840 -0.154 0.000 0.839 38 L CB 0.631 42.643 42.059 -0.078 0.000 1.133 38 L HN 0.273 nan 8.230 nan 0.000 0.453 39 V N 5.402 124.925 119.914 -0.652 0.000 2.387 39 V HA 0.316 4.429 4.120 -0.013 0.000 0.260 39 V C 0.160 175.881 176.094 -0.623 0.000 1.054 39 V CA 0.012 61.602 62.300 -1.182 0.000 0.967 39 V CB 1.100 32.251 31.823 -1.120 0.000 1.036 39 V HN 0.531 nan 8.190 nan 0.000 0.481 40 V N 4.425 124.138 119.914 -0.336 0.000 3.167 40 V HA 0.585 4.697 4.120 -0.013 0.000 0.293 40 V C -1.552 174.677 176.094 0.224 0.000 1.379 40 V CA -0.630 61.665 62.300 -0.009 0.000 1.019 40 V CB 2.722 34.548 31.823 0.005 0.000 1.115 40 V HN 0.900 nan 8.190 nan 0.000 0.442 41 E N 3.546 123.898 120.200 0.253 0.000 2.133 41 E HA 0.481 4.823 4.350 -0.013 0.000 0.274 41 E C -0.651 176.043 176.600 0.157 0.000 0.930 41 E CA -0.437 56.097 56.400 0.222 0.000 0.770 41 E CB 1.348 31.150 29.700 0.170 0.000 1.104 41 E HN 0.602 nan 8.360 nan 0.000 0.403 42 Q N 3.435 123.314 119.800 0.133 0.000 2.300 42 Q HA 0.064 4.397 4.340 -0.013 0.000 0.280 42 Q C -0.400 175.660 176.000 0.101 0.000 1.033 42 Q CA 0.713 56.576 55.803 0.099 0.000 0.903 42 Q CB 0.563 29.348 28.738 0.079 0.000 1.195 42 Q HN 0.695 nan 8.270 nan 0.000 0.386 43 D N 0.358 120.807 120.400 0.082 0.000 2.911 43 D HA -0.186 4.447 4.640 -0.013 0.000 0.199 43 D C -0.296 176.057 176.300 0.087 0.000 1.041 43 D CA 1.477 55.519 54.000 0.070 0.000 1.013 43 D CB -0.940 39.894 40.800 0.057 0.000 1.093 43 D HN 0.653 nan 8.370 nan 0.000 0.431 44 A N 0.377 123.271 122.820 0.124 0.000 2.843 44 A HA 0.281 4.594 4.320 -0.013 0.000 0.248 44 A C 0.075 177.733 177.584 0.123 0.000 0.904 44 A CA -0.459 51.669 52.037 0.151 0.000 1.091 44 A CB 0.556 19.732 19.000 0.294 0.000 1.208 44 A HN -0.046 nan 8.150 nan 0.000 0.476 45 E N 0.162 120.416 120.200 0.090 0.000 2.366 45 E HA 0.364 4.706 4.350 -0.013 0.000 0.266 45 E C 1.195 177.832 176.600 0.062 0.000 1.015 45 E CA 0.780 57.222 56.400 0.071 0.000 0.906 45 E CB 0.618 30.348 29.700 0.051 0.000 0.979 45 E HN 1.109 nan 8.360 nan 0.000 0.443 46 G N 3.501 112.336 108.800 0.059 0.000 2.184 46 G HA2 -0.373 3.579 3.960 -0.013 0.000 0.264 46 G HA3 -0.373 3.579 3.960 -0.013 0.000 0.264 46 G C 0.807 175.744 174.900 0.062 0.000 0.975 46 G CA 0.786 45.916 45.100 0.050 0.000 0.642 46 G HN 0.543 nan 8.290 nan 0.000 0.536 47 E N 0.126 120.374 120.200 0.080 0.000 2.134 47 E HA 0.503 4.845 4.350 -0.013 0.000 0.194 47 E C 1.758 178.416 176.600 0.097 0.000 0.937 47 E CA 0.159 56.614 56.400 0.092 0.000 0.874 47 E CB 0.065 29.830 29.700 0.108 0.000 0.853 47 E HN 0.714 nan 8.360 nan 0.000 0.471 48 A N 1.776 124.653 122.820 0.095 0.000 2.466 48 A HA 0.251 4.564 4.320 -0.013 0.000 0.238 48 A C -0.224 177.335 177.584 -0.041 0.000 1.074 48 A CA -0.081 51.955 52.037 -0.003 0.000 0.774 48 A CB 0.129 19.052 19.000 -0.128 0.000 1.015 48 A HN 0.208 nan 8.150 nan 0.000 0.498 49 L N 1.207 122.336 121.223 -0.157 0.000 2.334 49 L HA 0.662 4.995 4.340 -0.013 0.000 0.275 49 L C -0.707 175.994 176.870 -0.282 0.000 1.036 49 L CA -0.103 54.626 54.840 -0.184 0.000 0.807 49 L CB 1.387 43.227 42.059 -0.363 0.000 1.231 49 L HN 0.740 nan 8.230 nan 0.000 0.438 50 H N 4.244 123.245 119.070 -0.115 0.000 2.658 50 H HA 0.490 5.039 4.556 -0.012 0.000 0.337 50 H C -1.023 174.264 175.328 -0.068 0.000 1.009 50 H CA -0.452 55.552 56.048 -0.072 0.000 1.231 50 H CB 1.467 31.197 29.762 -0.054 0.000 1.508 50 H HN 0.499 nan 8.280 nan 0.000 0.517 51 L N 3.779 125.030 121.223 0.048 0.000 2.281 51 L HA 0.255 4.588 4.340 -0.013 0.000 0.285 51 L C -0.254 176.656 176.870 0.067 0.000 1.074 51 L CA -0.842 54.023 54.840 0.042 0.000 0.817 51 L CB 0.773 42.855 42.059 0.039 0.000 1.168 51 L HN 0.367 nan 8.230 nan 0.000 0.434 52 V N 2.898 122.841 119.914 0.048 0.000 2.356 52 V HA 0.041 4.154 4.120 -0.013 0.000 0.258 52 V C 1.284 177.401 176.094 0.038 0.000 1.065 52 V CA 0.161 62.484 62.300 0.038 0.000 0.935 52 V CB 0.808 32.633 31.823 0.003 0.000 1.061 52 V HN 0.967 nan 8.190 nan 0.000 0.484 53 T N 0.350 114.930 114.554 0.043 0.000 3.044 53 T HA 0.084 4.427 4.350 -0.013 0.000 0.255 53 T C 0.744 175.462 174.700 0.031 0.000 1.073 53 T CA 0.723 62.843 62.100 0.034 0.000 1.125 53 T CB 0.250 69.134 68.868 0.026 0.000 0.908 53 T HN 0.706 nan 8.240 nan 0.000 0.480 54 T N -2.213 112.360 114.554 0.031 0.000 2.883 54 T HA 0.652 4.995 4.350 -0.013 0.000 0.301 54 T C 0.392 175.101 174.700 0.015 0.000 1.158 54 T CA -0.110 62.006 62.100 0.026 0.000 1.007 54 T CB 1.514 70.396 68.868 0.024 0.000 1.186 54 T HN 1.259 nan 8.240 nan 0.000 0.499 55 G N 0.132 108.936 108.800 0.007 0.000 2.632 55 G HA2 0.188 4.141 3.960 -0.013 0.000 0.224 55 G HA3 0.188 4.141 3.960 -0.013 0.000 0.224 55 G C -1.018 173.821 174.900 -0.101 0.000 1.341 55 G CA -0.359 44.723 45.100 -0.030 0.000 0.880 55 G HN 1.783 nan 8.290 nan 0.000 0.566 56 V N -0.328 119.480 119.914 -0.177 0.000 2.808 56 V HA 0.741 4.853 4.120 -0.013 0.000 0.308 56 V C 0.541 176.489 176.094 -0.243 0.000 1.099 56 V CA -0.108 61.986 62.300 -0.344 0.000 0.920 56 V CB 1.246 32.707 31.823 -0.603 0.000 1.014 56 V HN 2.013 nan 8.190 nan 0.000 0.425 57 V N 1.792 121.566 119.914 -0.233 0.000 2.960 57 V HA 0.832 4.944 4.120 -0.013 0.000 0.315 57 V C -0.520 175.479 176.094 -0.157 0.000 1.087 57 V CA -1.027 61.164 62.300 -0.181 0.000 0.982 57 V CB 1.989 33.706 31.823 -0.178 0.000 1.039 57 V HN 0.971 nan 8.190 nan 0.000 0.437 58 R N 1.923 122.350 120.500 -0.122 0.000 2.494 58 R HA 0.783 5.116 4.340 -0.013 0.000 0.305 58 R C -1.636 174.623 176.300 -0.068 0.000 0.959 58 R CA -0.496 55.557 56.100 -0.078 0.000 0.864 58 R CB 2.006 32.273 30.300 -0.056 0.000 1.159 58 R HN 0.778 nan 8.270 nan 0.000 0.446 59 V N 4.065 123.953 119.914 -0.042 0.000 2.435 59 V HA 0.527 4.639 4.120 -0.013 0.000 0.290 59 V C -0.307 175.783 176.094 -0.008 0.000 1.030 59 V CA -0.384 61.896 62.300 -0.034 0.000 0.881 59 V CB 1.363 33.170 31.823 -0.026 0.000 0.983 59 V HN 1.020 nan 8.190 nan 0.000 0.445 60 S N 5.047 120.741 115.700 -0.011 0.000 2.651 60 S HA 0.762 5.225 4.470 -0.013 0.000 0.279 60 S C -1.066 173.536 174.600 0.004 0.000 1.148 60 S CA -1.211 56.992 58.200 0.005 0.000 0.837 60 S CB 2.507 65.709 63.200 0.004 0.000 1.138 60 S HN 0.569 nan 8.310 nan 0.000 0.478 61 R N 0.684 121.192 120.500 0.013 0.000 2.513 61 R HA 0.639 4.971 4.340 -0.013 0.000 0.301 61 R C -1.557 174.750 176.300 0.011 0.000 0.968 61 R CA -0.661 55.446 56.100 0.012 0.000 0.872 61 R CB 2.088 32.399 30.300 0.018 0.000 1.177 61 R HN 0.593 nan 8.270 nan 0.000 0.444 62 V N 2.050 121.968 119.914 0.007 0.000 2.459 62 V HA 0.269 4.382 4.120 -0.013 0.000 0.295 62 V C 0.672 176.770 176.094 0.007 0.000 1.029 62 V CA -0.862 61.442 62.300 0.007 0.000 0.874 62 V CB 1.636 33.461 31.823 0.003 0.000 0.985 62 V HN 0.911 nan 8.190 nan 0.000 0.438 63 S N 4.417 120.122 115.700 0.008 0.000 2.600 63 S HA 0.505 4.967 4.470 -0.013 0.000 0.265 63 S C -0.017 174.587 174.600 0.006 0.000 1.325 63 S CA -0.537 57.668 58.200 0.007 0.000 1.002 63 S CB 0.911 64.115 63.200 0.008 0.000 0.921 63 S HN 0.596 nan 8.310 nan 0.000 0.554 68 E N 2.948 123.154 120.200 0.009 0.000 2.174 68 E HA 0.348 4.690 4.350 -0.013 0.000 0.282 68 E C -0.628 175.983 176.600 0.019 0.000 0.992 68 E CA -1.016 55.391 56.400 0.012 0.000 0.803 68 E CB 1.344 31.050 29.700 0.009 0.000 1.090 68 E HN 0.313 nan 8.360 nan 0.000 0.396 69 R N 2.886 123.402 120.500 0.026 0.000 2.255 69 R HA 0.233 4.566 4.340 -0.013 0.000 0.326 69 R C -1.478 174.849 176.300 0.046 0.000 0.986 69 R CA -0.546 55.578 56.100 0.041 0.000 0.847 69 R CB 0.801 31.130 30.300 0.048 0.000 1.111 69 R HN 0.229 nan 8.270 nan 0.000 0.452 70 V N 7.603 127.551 119.914 0.057 0.000 2.432 70 V HA 0.122 4.235 4.120 -0.013 0.000 0.271 70 V C 1.364 177.513 176.094 0.092 0.000 1.046 70 V CA -0.248 62.089 62.300 0.061 0.000 0.945 70 V CB 1.170 33.029 31.823 0.060 0.000 0.992 70 V HN 0.811 nan 8.190 nan 0.000 0.471 71 L N 4.138 125.408 121.223 0.079 0.000 2.131 71 L HA 0.370 4.702 4.340 -0.013 0.000 0.206 71 L C 1.141 178.084 176.870 0.123 0.000 1.087 71 L CA 1.193 56.094 54.840 0.103 0.000 0.767 71 L CB -0.182 41.920 42.059 0.071 0.000 0.917 71 L HN 0.875 nan 8.230 nan 0.000 0.441 72 G N -1.347 107.504 108.800 0.084 0.000 2.341 72 G HA2 0.125 4.078 3.960 -0.013 0.000 0.293 72 G HA3 0.125 4.078 3.960 -0.013 0.000 0.293 72 G C -2.179 172.742 174.900 0.035 0.000 1.298 72 G CA -0.803 44.346 45.100 0.081 0.000 0.868 72 G HN -0.139 nan 8.290 nan 0.000 0.540 73 D N -0.532 119.894 120.400 0.043 0.000 2.299 73 D HA 0.724 5.357 4.640 -0.013 0.000 0.243 73 D C -0.274 176.032 176.300 0.009 0.000 0.982 73 D CA -0.166 53.833 54.000 -0.002 0.000 0.924 73 D CB 2.193 42.995 40.800 0.004 0.000 1.238 73 D HN 0.405 nan 8.370 nan 0.000 0.484 74 I N 1.626 122.159 120.570 -0.062 0.000 2.439 74 I HA 0.195 4.357 4.170 -0.013 0.000 0.285 74 I C -1.029 175.046 176.117 -0.070 0.000 1.021 74 I CA -0.777 60.514 61.300 -0.014 0.000 1.091 74 I CB 1.130 39.105 38.000 -0.042 0.000 1.242 74 I HN 0.132 nan 8.210 nan 0.000 0.439 75 Y N 4.174 124.450 120.300 -0.039 0.000 2.310 75 Y HA 0.562 5.104 4.550 -0.013 0.000 0.326 75 Y C 0.850 176.737 175.900 -0.022 0.000 1.151 75 Y CA -0.483 57.600 58.100 -0.027 0.000 1.195 75 Y CB 1.383 39.826 38.460 -0.028 0.000 1.210 75 Y HN 0.597 nan 8.280 nan 0.000 0.483 76 A N 5.546 128.427 122.820 0.100 0.000 2.483 76 A HA 0.310 4.622 4.320 -0.013 0.000 0.238 76 A C -2.302 175.331 177.584 0.081 0.000 1.070 76 A CA -1.176 50.902 52.037 0.069 0.000 0.770 76 A CB -0.598 18.429 19.000 0.046 0.000 1.008 76 A HN 0.503 nan 8.150 nan 0.000 0.497 77 P HA 0.469 nan 4.420 nan 0.000 0.282 77 P C 0.084 177.411 177.300 0.045 0.000 1.262 77 P CA 0.288 63.416 63.100 0.047 0.000 0.773 77 P CB 1.354 33.081 31.700 0.045 0.000 0.879 78 G N 1.158 109.981 108.800 0.038 0.000 2.827 78 G HA2 0.639 4.592 3.960 -0.013 0.000 0.296 78 G HA3 0.639 4.592 3.960 -0.013 0.000 0.296 78 G C -1.773 173.137 174.900 0.017 0.000 1.362 78 G CA -0.641 44.474 45.100 0.025 0.000 0.809 78 G HN 0.363 nan 8.290 nan 0.000 0.522 79 V N -0.322 119.592 119.914 -0.000 0.000 2.932 79 V HA 0.725 4.838 4.120 -0.013 0.000 0.307 79 V C -0.369 175.711 176.094 -0.022 0.000 1.147 79 V CA -0.676 61.616 62.300 -0.013 0.000 0.951 79 V CB 1.527 33.334 31.823 -0.027 0.000 1.031 79 V HN 1.351 nan 8.190 nan 0.000 0.426 80 V N 0.020 119.923 119.914 -0.018 0.000 2.876 80 V HA 1.022 5.134 4.120 -0.013 0.000 0.312 80 V C 0.681 176.773 176.094 -0.003 0.000 1.085 80 V CA 0.122 62.411 62.300 -0.019 0.000 0.945 80 V CB 1.334 33.130 31.823 -0.046 0.000 1.017 80 V HN 2.041 nan 8.190 nan 0.000 0.428 81 G N 1.927 110.728 108.800 0.002 0.000 2.157 81 G HA2 -0.248 3.705 3.960 -0.013 0.000 0.248 81 G HA3 -0.248 3.705 3.960 -0.013 0.000 0.248 81 G C 0.663 175.574 174.900 0.018 0.000 0.979 81 G CA 0.675 45.786 45.100 0.018 0.000 0.650 81 G HN 1.446 nan 8.290 nan 0.000 0.529 82 E N 0.377 120.583 120.200 0.010 0.000 2.358 82 E HA -0.011 4.331 4.350 -0.013 0.000 0.195 82 E C 1.586 178.271 176.600 0.142 0.000 1.010 82 E CA 1.482 57.931 56.400 0.083 0.000 0.856 82 E CB -0.831 28.904 29.700 0.058 0.000 0.795 82 E HN 0.358 nan 8.360 nan 0.000 0.504 83 T N 0.624 115.225 114.554 0.078 0.000 3.160 83 T HA 0.286 4.629 4.350 -0.013 0.000 0.257 83 T C 1.508 176.246 174.700 0.064 0.000 1.147 83 T CA 0.681 62.818 62.100 0.061 0.000 1.064 83 T CB 0.167 69.057 68.868 0.035 0.000 0.949 83 T HN 0.370 nan 8.240 nan 0.000 0.526 84 A N 0.611 123.483 122.820 0.086 0.000 2.063 84 A HA 0.273 4.585 4.320 -0.013 0.000 0.211 84 A C 2.192 179.830 177.584 0.089 0.000 1.177 84 A CA 0.134 52.218 52.037 0.077 0.000 0.759 84 A CB -0.227 18.817 19.000 0.074 0.000 0.857 84 A HN 0.352 nan 8.150 nan 0.000 0.468 85 V N 0.113 120.111 119.914 0.140 0.000 2.913 85 V HA -0.121 3.991 4.120 -0.013 0.000 0.260 85 V C 2.045 178.157 176.094 0.030 0.000 1.098 85 V CA 1.584 63.950 62.300 0.110 0.000 1.121 85 V CB -0.548 31.380 31.823 0.174 0.000 0.714 85 V HN 0.539 nan 8.190 nan 0.000 0.487 86 L N -0.888 120.355 121.223 0.032 0.000 2.547 86 L HA 0.457 4.790 4.340 -0.013 0.000 0.218 86 L C 1.176 178.050 176.870 0.006 0.000 1.048 86 L CA 0.463 55.304 54.840 0.002 0.000 0.859 86 L CB 0.033 42.089 42.059 -0.005 0.000 1.128 86 L HN 0.193 nan 8.230 nan 0.000 0.483 87 A N -1.053 121.778 122.820 0.018 0.000 2.256 87 A HA 0.497 4.810 4.320 -0.013 0.000 0.317 87 A C 0.771 178.367 177.584 0.019 0.000 1.318 87 A CA 0.137 52.182 52.037 0.014 0.000 0.894 87 A CB -0.271 18.738 19.000 0.014 0.000 1.165 87 A HN 0.451 nan 8.150 nan 0.000 0.525 88 H N 1.535 120.613 119.070 0.014 0.000 2.559 88 H HA 0.097 4.645 4.556 -0.013 0.000 0.273 88 H C 0.835 176.172 175.328 0.016 0.000 1.000 88 H CA 1.309 57.366 56.048 0.016 0.000 1.195 88 H CB -0.395 29.373 29.762 0.010 0.000 1.368 88 H HN 0.858 nan 8.280 nan 0.000 0.592 89 Q N 0.671 120.480 119.800 0.014 0.000 2.300 89 Q HA 0.314 4.647 4.340 -0.013 0.000 0.280 89 Q C -0.544 175.466 176.000 0.017 0.000 1.033 89 Q CA 0.277 56.087 55.803 0.013 0.000 0.903 89 Q CB 0.763 29.508 28.738 0.011 0.000 1.195 89 Q HN 0.666 nan 8.270 nan 0.000 0.386 90 E N 1.972 122.182 120.200 0.016 0.000 2.266 90 E HA 0.500 4.842 4.350 -0.013 0.000 0.268 90 E C -1.353 175.256 176.600 0.015 0.000 0.879 90 E CA -0.565 55.846 56.400 0.018 0.000 0.762 90 E CB 1.268 30.980 29.700 0.020 0.000 1.199 90 E HN 0.419 nan 8.360 nan 0.000 0.422 91 R N 1.730 122.240 120.500 0.015 0.000 2.707 91 R HA 0.599 4.931 4.340 -0.013 0.000 0.272 91 R C -0.728 175.579 176.300 0.011 0.000 1.011 91 R CA -0.405 55.703 56.100 0.013 0.000 0.893 91 R CB 1.857 32.165 30.300 0.013 0.000 1.233 91 R HN 0.622 nan 8.270 nan 0.000 0.464 92 S N 1.482 117.188 115.700 0.010 0.000 3.716 92 S HA 0.388 4.851 4.470 -0.013 0.000 0.254 92 S C 0.306 174.908 174.600 0.003 0.000 1.209 92 S CA -0.038 58.166 58.200 0.007 0.000 1.026 92 S CB -0.253 nan 63.200 nan 0.000 1.625 92 S HN 0.575 nan 8.310 nan 0.000 0.500 93 A N 1.785 124.605 122.820 0.001 0.000 2.295 93 A HA 0.825 5.137 4.320 -0.013 0.000 0.318 93 A C 0.428 178.000 177.584 -0.020 0.000 1.134 93 A CA -0.504 51.529 52.037 -0.006 0.000 0.827 93 A CB 0.923 19.920 19.000 -0.005 0.000 1.136 93 A HN 0.753 nan 8.150 nan 0.000 0.493 94 S N 0.349 116.031 115.700 -0.029 0.000 2.521 94 S HA 0.615 5.078 4.470 -0.013 0.000 0.295 94 S C -1.270 173.286 174.600 -0.073 0.000 1.098 94 S CA -0.433 57.738 58.200 -0.049 0.000 0.999 94 S CB 1.093 64.271 63.200 -0.037 0.000 1.034 94 S HN 0.829 nan 8.310 nan 0.000 0.483 95 V N 5.656 125.499 119.914 -0.119 0.000 2.443 95 V HA 0.571 4.684 4.120 -0.013 0.000 0.293 95 V C -0.039 175.930 176.094 -0.207 0.000 1.021 95 V CA -0.732 61.471 62.300 -0.162 0.000 0.848 95 V CB 1.398 33.098 31.823 -0.206 0.000 0.998 95 V HN 0.842 nan 8.190 nan 0.000 0.424 96 R N 3.413 123.813 120.500 -0.165 0.000 2.494 96 R HA 0.785 5.118 4.340 -0.013 0.000 0.305 96 R C -0.055 176.151 176.300 -0.156 0.000 0.959 96 R CA -0.465 55.542 56.100 -0.155 0.000 0.864 96 R CB 1.742 31.986 30.300 -0.093 0.000 1.159 96 R HN 0.811 nan 8.270 nan 0.000 0.446 97 A N 4.810 127.537 122.820 -0.155 0.000 2.450 97 A HA 0.182 4.495 4.320 -0.013 0.000 0.255 97 A C 0.755 178.296 177.584 -0.073 0.000 1.096 97 A CA -0.218 51.753 52.037 -0.110 0.000 0.778 97 A CB 0.239 19.215 19.000 -0.039 0.000 1.031 97 A HN 0.912 nan 8.150 nan 0.000 0.494 98 L N 1.892 123.063 121.223 -0.087 0.000 2.416 98 L HA 0.111 4.443 4.340 -0.013 0.000 0.216 98 L C 1.375 178.216 176.870 -0.050 0.000 1.098 98 L CA 1.142 55.940 54.840 -0.071 0.000 0.840 98 L CB -0.224 41.773 42.059 -0.103 0.000 0.981 98 L HN 0.934 nan 8.230 nan 0.000 0.462 99 T N -4.529 109.996 114.554 -0.048 0.000 2.804 99 T HA 0.498 4.841 4.350 -0.013 0.000 0.290 99 T C -2.851 171.847 174.700 -0.002 0.000 1.099 99 T CA -2.141 59.944 62.100 -0.024 0.000 1.011 99 T CB 1.631 70.479 68.868 -0.033 0.000 1.291 99 T HN -0.370 nan 8.240 nan 0.000 0.523 100 P HA 0.427 nan 4.420 nan 0.000 0.268 100 P C -1.142 176.179 177.300 0.034 0.000 1.205 100 P CA -0.314 62.802 63.100 0.027 0.000 0.771 100 P CB 0.516 32.227 31.700 0.017 0.000 0.858 101 V N 4.022 123.982 119.914 0.076 0.000 2.623 101 V HA 0.415 4.528 4.120 -0.013 0.000 0.304 101 V C -0.006 176.172 176.094 0.141 0.000 1.054 101 V CA -0.675 61.681 62.300 0.092 0.000 0.882 101 V CB 2.099 33.975 31.823 0.088 0.000 1.002 101 V HN 0.431 nan 8.190 nan 0.000 0.424 102 R N 2.725 123.281 120.500 0.094 0.000 2.338 102 R HA 0.750 5.082 4.340 -0.013 0.000 0.317 102 R C -0.242 176.127 176.300 0.116 0.000 0.968 102 R CA -0.083 56.068 56.100 0.085 0.000 0.849 102 R CB 1.582 31.903 30.300 0.035 0.000 1.128 102 R HN 0.924 nan 8.270 nan 0.000 0.448 103 T N 1.369 116.023 114.554 0.167 0.000 2.916 103 T HA 0.557 4.899 4.350 -0.013 0.000 0.292 103 T C -0.158 174.615 174.700 0.122 0.000 1.064 103 T CA -0.882 61.330 62.100 0.186 0.000 1.011 103 T CB 1.357 70.444 68.868 0.365 0.000 1.152 103 T HN 0.383 nan 8.240 nan 0.000 0.510 107 H N 3.382 122.517 119.070 0.109 0.000 2.790 107 H HA 0.237 4.785 4.556 -0.014 0.000 0.358 107 H C 0.938 176.325 175.328 0.098 0.000 1.103 107 H CA 0.638 56.733 56.048 0.078 0.000 1.426 107 H CB 1.394 31.192 29.762 0.061 0.000 1.424 107 H HN 0.660 nan 8.280 nan 0.000 0.599 108 R N 1.769 122.403 120.500 0.224 0.000 2.113 108 R HA -0.176 4.157 4.340 -0.013 0.000 0.244 108 R C 1.929 178.320 176.300 0.151 0.000 1.142 108 R CA 2.029 58.246 56.100 0.195 0.000 0.953 108 R CB 0.055 30.437 30.300 0.136 0.000 0.860 108 R HN 0.745 nan 8.270 nan 0.000 0.438 109 E N -0.293 119.926 120.200 0.032 0.000 2.110 109 E HA -0.239 4.103 4.350 -0.013 0.000 0.193 109 E C 1.557 178.145 176.600 -0.020 0.000 0.988 109 E CA 1.761 58.126 56.400 -0.058 0.000 0.804 109 E CB -0.659 28.931 29.700 -0.183 0.000 0.745 109 E HN 0.660 nan 8.360 nan 0.000 0.458 110 H N -0.835 118.333 119.070 0.164 0.000 2.395 110 H HA 0.018 4.565 4.556 -0.015 0.000 0.299 110 H C 1.718 177.186 175.328 0.233 0.000 1.070 110 H CA 1.194 57.345 56.048 0.171 0.000 1.356 110 H CB -0.152 29.710 29.762 0.167 0.000 1.401 110 H HN 0.131 nan 8.280 nan 0.000 0.524 111 F N 2.111 122.173 119.950 0.187 0.000 2.171 111 F HA -0.133 4.391 4.527 -0.005 0.000 0.300 111 F C 1.859 177.719 175.800 0.100 0.000 1.090 111 F CA 1.382 59.464 58.000 0.136 0.000 1.293 111 F CB -0.221 38.837 39.000 0.097 0.000 1.013 111 F HN 0.113 nan 8.300 nan 0.000 0.486 112 E N -0.115 120.100 120.200 0.025 0.000 2.077 112 E HA -0.241 4.102 4.350 -0.013 0.000 0.193 112 E C 2.123 178.692 176.600 -0.052 0.000 0.989 112 E CA 1.395 57.735 56.400 -0.100 0.000 0.800 112 E CB -0.504 29.176 29.700 -0.033 0.000 0.746 112 E HN 0.339 nan 8.360 nan 0.000 0.452 113 L N 1.155 122.404 121.223 0.043 0.000 2.046 113 L HA -0.187 4.146 4.340 -0.013 0.000 0.208 113 L C 2.014 178.927 176.870 0.073 0.000 1.077 113 L CA 1.522 56.400 54.840 0.062 0.000 0.747 113 L CB -0.321 41.815 42.059 0.127 0.000 0.896 113 L HN 0.145 nan 8.230 nan 0.000 0.432 114 I N -0.760 119.896 120.570 0.143 0.000 2.226 114 I HA -0.291 3.871 4.170 -0.013 0.000 0.245 114 I C 2.547 178.741 176.117 0.129 0.000 1.100 114 I CA 1.367 62.811 61.300 0.241 0.000 1.374 114 I CB -1.023 37.181 38.000 0.340 0.000 1.057 114 I HN 0.313 nan 8.210 nan 0.000 0.413 115 L N -0.045 121.139 121.223 -0.066 0.000 2.046 115 L HA -0.189 4.144 4.340 -0.013 0.000 0.208 115 L C 2.811 179.636 176.870 -0.074 0.000 1.077 115 L CA 1.124 55.878 54.840 -0.144 0.000 0.747 115 L CB -0.566 41.282 42.059 -0.351 0.000 0.896 115 L HN 0.178 nan 8.230 nan 0.000 0.432 116 R N 0.216 120.672 120.500 -0.074 0.000 2.092 116 R HA -0.087 4.246 4.340 -0.013 0.000 0.231 116 R C 2.285 178.535 176.300 -0.084 0.000 1.119 116 R CA 1.221 57.283 56.100 -0.064 0.000 0.970 116 R CB -0.498 29.770 30.300 -0.053 0.000 0.864 116 R HN 0.412 nan 8.270 nan 0.000 0.440 117 R N -0.448 119.975 120.500 -0.129 0.000 2.153 117 R HA 0.027 4.360 4.340 -0.013 0.000 0.218 117 R C 0.166 176.162 176.300 -0.507 0.000 1.072 117 R CA 0.692 56.598 56.100 -0.323 0.000 0.990 117 R CB 0.156 30.198 30.300 -0.430 0.000 0.889 117 R HN 0.287 nan 8.270 nan 0.000 0.452 118 H N -0.357 118.728 119.070 0.026 0.000 2.675 118 H HA 0.187 4.746 4.556 0.005 0.000 0.258 118 H C -2.091 173.251 175.328 0.025 0.000 1.271 118 H CA -2.204 53.865 56.048 0.036 0.000 1.462 118 H CB 1.631 31.435 29.762 0.069 0.000 1.467 118 H HN -0.074 nan 8.280 nan 0.000 0.501 119 P HA -0.124 nan 4.420 nan 0.000 0.218 119 P C 1.546 178.926 177.300 0.132 0.000 1.146 119 P CA 1.164 64.320 63.100 0.092 0.000 0.813 119 P CB 0.348 32.091 31.700 0.071 0.000 0.778 120 R N -0.826 119.744 120.500 0.116 0.000 2.115 120 R HA -0.046 4.287 4.340 -0.013 0.000 0.230 120 R C 2.019 178.386 176.300 0.113 0.000 1.111 120 R CA 0.991 57.153 56.100 0.104 0.000 0.976 120 R CB -0.934 29.396 30.300 0.051 0.000 0.870 120 R HN 0.131 nan 8.270 nan 0.000 0.445 121 V N 1.162 121.114 119.914 0.063 0.000 2.358 121 V HA -0.201 3.912 4.120 -0.013 0.000 0.246 121 V C 2.113 178.197 176.094 -0.016 0.000 1.047 121 V CA 1.310 63.576 62.300 -0.058 0.000 1.035 121 V CB -0.395 31.349 31.823 -0.132 0.000 0.658 121 V HN 0.226 nan 8.190 nan 0.000 0.452 122 L N -0.297 120.939 121.223 0.022 0.000 2.083 122 L HA -0.153 4.180 4.340 -0.013 0.000 0.209 122 L C 2.152 179.055 176.870 0.056 0.000 1.083 122 L CA 1.967 56.808 54.840 0.000 0.000 0.752 122 L CB -0.773 41.284 42.059 -0.004 0.000 0.899 122 L HN 0.517 nan 8.230 nan 0.000 0.433 123 W N 0.457 121.734 121.300 -0.039 0.000 2.358 123 W HA -0.244 4.404 4.660 -0.020 0.000 0.303 123 W C 2.169 178.673 176.519 -0.026 0.000 1.208 123 W CA 1.696 59.025 57.345 -0.026 0.000 1.274 123 W CB -0.361 29.090 29.460 -0.016 0.000 1.138 123 W HN 0.337 nan 8.180 nan 0.000 0.515 124 N N 1.106 119.937 118.700 0.218 0.000 2.104 124 N HA -0.208 4.524 4.740 -0.013 0.000 0.190 124 N C 1.719 177.232 175.510 0.005 0.000 1.024 124 N CA 1.769 54.883 53.050 0.107 0.000 0.853 124 N CB -1.147 37.371 38.487 0.052 0.000 1.008 124 N HN 0.186 nan 8.380 nan 0.000 0.424 125 L N 1.136 122.354 121.223 -0.009 0.000 2.046 125 L HA -0.043 4.289 4.340 -0.013 0.000 0.208 125 L C 2.074 178.905 176.870 -0.066 0.000 1.077 125 L CA 1.656 56.492 54.840 -0.007 0.000 0.747 125 L CB -0.997 41.077 42.059 0.025 0.000 0.896 125 L HN 0.142 nan 8.230 nan 0.000 0.432 126 A N -1.040 121.694 122.820 -0.144 0.000 1.933 126 A HA -0.143 4.170 4.320 -0.013 0.000 0.218 126 A C 1.407 178.853 177.584 -0.231 0.000 1.175 126 A CA 0.922 52.827 52.037 -0.221 0.000 0.628 126 A CB -0.634 18.152 19.000 -0.356 0.000 0.814 126 A HN 0.604 nan 8.150 nan 0.000 0.444 130 A N 0.842 123.630 122.820 -0.054 0.000 1.902 130 A HA -0.145 4.167 4.320 -0.013 0.000 0.217 130 A C 2.123 179.701 177.584 -0.010 0.000 1.181 130 A CA 1.880 53.889 52.037 -0.047 0.000 0.623 130 A CB -0.418 18.533 19.000 -0.081 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 R N -1.258 119.238 120.500 -0.005 0.000 2.096 131 R HA -0.128 4.205 4.340 -0.013 0.000 0.235 131 R C 2.416 178.755 176.300 0.065 0.000 1.127 131 R CA 1.514 57.630 56.100 0.026 0.000 0.968 131 R CB -0.253 30.053 30.300 0.009 0.000 0.861 131 R HN 0.411 nan 8.270 nan 0.000 0.440 132 R N 0.870 121.395 120.500 0.041 0.000 2.075 132 R HA -0.065 4.268 4.340 -0.013 0.000 0.232 132 R C 1.993 178.363 176.300 0.117 0.000 1.126 132 R CA 1.190 57.336 56.100 0.076 0.000 0.963 132 R CB -0.627 29.690 30.300 0.028 0.000 0.858 132 R HN 0.006 nan 8.270 nan 0.000 0.435 133 V N 0.086 120.034 119.914 0.058 0.000 2.343 133 V HA -0.261 3.852 4.120 -0.013 0.000 0.247 133 V C 1.992 178.110 176.094 0.040 0.000 1.051 133 V CA 2.403 64.724 62.300 0.036 0.000 1.036 133 V CB -0.707 31.119 31.823 0.004 0.000 0.654 133 V HN 0.456 nan 8.190 nan 0.000 0.451 134 T N 0.015 114.601 114.554 0.054 0.000 2.708 134 T HA -0.199 4.143 4.350 -0.013 0.000 0.266 134 T C 1.683 176.422 174.700 0.064 0.000 1.037 134 T CA 1.954 64.082 62.100 0.045 0.000 1.146 134 T CB -0.424 68.475 68.868 0.051 0.000 0.865 134 T HN 0.455 nan 8.240 nan 0.000 0.435 135 F N 1.742 121.690 119.950 -0.004 0.000 2.095 135 F HA -0.052 4.468 4.527 -0.013 0.000 0.298 135 F C 1.917 177.714 175.800 -0.006 0.000 1.104 135 F CA 1.224 59.239 58.000 0.024 0.000 1.232 135 F CB -0.441 38.574 39.000 0.024 0.000 0.987 135 F HN 0.039 nan 8.300 nan 0.000 0.475 136 L N 0.062 121.301 121.223 0.028 0.000 2.141 136 L HA -0.223 4.110 4.340 -0.013 0.000 0.209 136 L C 2.218 178.956 176.870 -0.220 0.000 1.094 136 L CA 0.943 55.717 54.840 -0.109 0.000 0.763 136 L CB -0.828 41.243 42.059 0.020 0.000 0.908 136 L HN 0.185 nan 8.230 nan 0.000 0.437 137 N N 0.073 118.682 118.700 -0.152 0.000 2.142 137 N HA -0.171 4.562 4.740 -0.013 0.000 0.186 137 N C 1.434 176.800 175.510 -0.239 0.000 1.023 137 N CA 1.336 54.292 53.050 -0.157 0.000 0.852 137 N CB -0.293 38.139 38.487 -0.091 0.000 0.998 137 N HN 0.282 nan 8.380 nan 0.000 0.424 138 D N 0.888 121.124 120.400 -0.273 0.000 2.123 138 D HA -0.164 4.469 4.640 -0.013 0.000 0.196 138 D C 1.799 177.698 176.300 -0.668 0.000 0.992 138 D CA 0.877 54.674 54.000 -0.339 0.000 0.833 138 D CB -0.241 40.416 40.800 -0.238 0.000 0.954 138 D HN 0.467 nan 8.370 nan 0.000 0.455 139 E N 0.177 119.803 120.200 -0.957 0.000 2.077 139 E HA -0.133 4.210 4.350 -0.013 0.000 0.193 139 E C 2.284 178.297 176.600 -0.978 0.000 0.989 139 E CA 0.580 56.126 56.400 -1.424 0.000 0.800 139 E CB -0.112 28.896 29.700 -1.154 0.000 0.746 139 E HN 0.193 nan 8.360 nan 0.000 0.452 140 L N 0.635 121.524 121.223 -0.556 0.000 2.083 140 L HA -0.195 4.137 4.340 -0.013 0.000 0.209 140 L C 2.410 179.149 176.870 -0.218 0.000 1.083 140 L CA 0.505 55.160 54.840 -0.308 0.000 0.752 140 L CB -0.303 41.640 42.059 -0.193 0.000 0.899 140 L HN 0.310 nan 8.230 nan 0.000 0.433 141 I N 0.020 120.446 120.570 -0.240 0.000 2.179 141 I HA -0.257 3.906 4.170 -0.013 0.000 0.242 141 I C 2.824 178.863 176.117 -0.130 0.000 1.088 141 I CA 1.642 62.848 61.300 -0.155 0.000 1.357 141 I CB -1.394 36.520 38.000 -0.145 0.000 1.051 141 I HN 0.196 nan 8.210 nan 0.000 0.409 142 A N 0.849 123.540 122.820 -0.215 0.000 1.877 142 A HA -0.209 4.104 4.320 -0.013 0.000 0.216 142 A C 2.089 179.745 177.584 0.121 0.000 1.186 142 A CA 1.481 53.466 52.037 -0.086 0.000 0.620 142 A CB -0.912 17.977 19.000 -0.185 0.000 0.822 142 A HN 0.298 nan 8.150 nan 0.000 0.443 143 F N 0.296 120.130 119.950 -0.194 0.000 2.293 143 F HA 0.041 4.561 4.527 -0.012 0.000 0.300 143 F C 2.524 178.266 175.800 -0.096 0.000 1.086 143 F CA 0.325 58.246 58.000 -0.131 0.000 1.375 143 F CB -1.233 37.691 39.000 -0.128 0.000 1.045 143 F HN 0.277 nan 8.300 nan 0.000 0.516 144 G N -1.237 107.615 108.800 0.088 0.000 2.623 144 G HA2 -0.092 3.860 3.960 -0.013 0.000 0.214 144 G HA3 -0.092 3.860 3.960 -0.013 0.000 0.214 144 G C 1.503 176.407 174.900 0.006 0.000 1.138 144 G CA 0.104 45.220 45.100 0.027 0.000 0.794 144 G HN 0.301 nan 8.290 nan 0.000 0.535 145 Q N 0.210 120.014 119.800 0.006 0.000 1.911 145 Q HA 0.128 4.461 4.340 -0.013 0.000 0.202 145 Q C 0.358 176.351 176.000 -0.012 0.000 0.976 145 Q CA 1.190 56.990 55.803 -0.006 0.000 0.845 145 Q CB 0.068 28.801 28.738 -0.009 0.000 0.903 145 Q HN 0.622 nan 8.270 nan 0.000 0.437 146 N N -3.412 115.279 118.700 -0.015 0.000 3.185 146 N HA 0.096 4.829 4.740 -0.013 0.000 0.238 146 N C -0.389 175.089 175.510 -0.054 0.000 1.451 146 N CA -0.279 52.751 53.050 -0.033 0.000 0.888 146 N CB 0.392 38.863 38.487 -0.028 0.000 1.413 146 N HN -0.204 nan 8.380 nan 0.000 0.511 147 T N -0.205 114.304 114.554 -0.074 0.000 2.833 147 T HA -0.105 4.238 4.350 -0.013 0.000 0.269 147 T C 0.875 175.521 174.700 -0.090 0.000 1.054 147 T CA 1.894 63.929 62.100 -0.108 0.000 1.135 147 T CB -0.326 68.484 68.868 -0.097 0.000 0.869 147 T HN 0.575 nan 8.240 nan 0.000 0.466 148 E N 1.618 121.785 120.200 -0.056 0.000 2.058 148 E HA -0.048 4.295 4.350 -0.013 0.000 0.194 148 E C 2.453 179.033 176.600 -0.034 0.000 0.997 148 E CA 1.320 57.695 56.400 -0.042 0.000 0.801 148 E CB -0.537 29.144 29.700 -0.032 0.000 0.746 148 E HN 0.504 nan 8.360 nan 0.000 0.450 149 A N 0.919 123.729 122.820 -0.017 0.000 1.933 149 A HA -0.068 4.244 4.320 -0.013 0.000 0.218 149 A C 2.366 179.982 177.584 0.054 0.000 1.175 149 A CA 1.798 53.843 52.037 0.013 0.000 0.628 149 A CB -0.869 18.139 19.000 0.013 0.000 0.814 149 A HN 0.284 nan 8.150 nan 0.000 0.444 150 A N -0.582 122.259 122.820 0.036 0.000 1.883 150 A HA -0.044 4.268 4.320 -0.013 0.000 0.217 150 A C 2.004 179.584 177.584 -0.007 0.000 1.186 150 A CA 1.794 53.882 52.037 0.086 0.000 0.624 150 A CB -0.531 18.295 19.000 -0.291 0.000 0.822 150 A HN 0.397 nan 8.150 nan 0.000 0.444 151 L N -0.449 120.655 121.223 -0.199 0.000 2.093 151 L HA -0.078 4.254 4.340 -0.013 0.000 0.208 151 L C 2.693 179.271 176.870 -0.486 0.000 1.085 151 L CA 2.240 56.758 54.840 -0.537 0.000 0.755 151 L CB -1.249 40.510 42.059 -0.499 0.000 0.904 151 L HN 0.350 nan 8.230 nan 0.000 0.435 152 T N -2.084 112.395 114.554 -0.124 0.000 2.746 152 T HA -0.269 4.074 4.350 -0.013 0.000 0.267 152 T C 1.858 176.592 174.700 0.056 0.000 1.039 152 T CA 1.790 63.901 62.100 0.017 0.000 1.142 152 T CB -0.322 68.576 68.868 0.049 0.000 0.866 152 T HN 0.471 nan 8.240 nan 0.000 0.444 153 H N 0.760 119.822 119.070 -0.013 0.000 2.293 153 H HA -0.037 4.511 4.556 -0.013 0.000 0.300 153 H C 2.057 177.422 175.328 0.063 0.000 1.082 153 H CA 1.721 57.776 56.048 0.012 0.000 1.308 153 H CB -0.579 29.172 29.762 -0.017 0.000 1.375 153 H HN 0.119 nan 8.280 nan 0.000 0.495 154 V N 0.146 120.056 119.914 -0.007 0.000 2.261 154 V HA -0.233 3.880 4.120 -0.013 0.000 0.246 154 V C 2.257 178.405 176.094 0.090 0.000 1.047 154 V CA 1.897 64.194 62.300 -0.004 0.000 1.015 154 V CB -0.727 31.093 31.823 -0.004 0.000 0.642 154 V HN 0.339 nan 8.190 nan 0.000 0.446 155 F N 0.952 120.946 119.950 0.073 0.000 2.102 155 F HA -0.066 4.453 4.527 -0.013 0.000 0.298 155 F C 2.496 178.340 175.800 0.074 0.000 1.105 155 F CA 0.938 58.975 58.000 0.062 0.000 1.239 155 F CB -1.663 37.359 39.000 0.036 0.000 0.991 155 F HN 0.110 nan 8.300 nan 0.000 0.474 156 A N 0.473 123.438 122.820 0.242 0.000 1.877 156 A HA -0.199 4.113 4.320 -0.013 0.000 0.216 156 A C 2.224 179.907 177.584 0.165 0.000 1.186 156 A CA 1.917 54.069 52.037 0.192 0.000 0.620 156 A CB -0.874 18.204 19.000 0.130 0.000 0.822 156 A HN 0.382 nan 8.150 nan 0.000 0.443 157 N N -0.424 118.327 118.700 0.085 0.000 2.142 157 N HA -0.117 4.615 4.740 -0.013 0.000 0.186 157 N C 1.666 177.215 175.510 0.065 0.000 1.023 157 N CA 1.463 54.555 53.050 0.070 0.000 0.852 157 N CB -0.379 38.163 38.487 0.091 0.000 0.998 157 N HN 0.398 nan 8.380 nan 0.000 0.424 158 L N 0.695 121.988 121.223 0.117 0.000 2.046 158 L HA -0.143 4.189 4.340 -0.013 0.000 0.208 158 L C 2.227 179.143 176.870 0.078 0.000 1.077 158 L CA 1.446 56.352 54.840 0.111 0.000 0.747 158 L CB -0.990 41.185 42.059 0.194 0.000 0.896 158 L HN 0.108 nan 8.230 nan 0.000 0.432 159 Y N 0.629 120.933 120.300 0.008 0.000 2.128 159 Y HA -0.275 4.267 4.550 -0.012 0.000 0.284 159 Y C 2.699 178.557 175.900 -0.070 0.000 1.154 159 Y CA 1.998 60.079 58.100 -0.031 0.000 1.149 159 Y CB -0.327 38.134 38.460 0.001 0.000 0.976 159 Y HN 0.161 nan 8.280 nan 0.000 0.505 160 R N -0.161 120.247 120.500 -0.153 0.000 2.091 160 R HA -0.221 4.112 4.340 -0.013 0.000 0.238 160 R C 2.335 178.482 176.300 -0.255 0.000 1.136 160 R CA 1.905 57.861 56.100 -0.241 0.000 0.959 160 R CB -0.410 29.836 30.300 -0.091 0.000 0.856 160 R HN 0.540 nan 8.270 nan 0.000 0.437 161 Q N 0.028 119.694 119.800 -0.224 0.000 2.084 161 Q HA -0.153 4.179 4.340 -0.013 0.000 0.202 161 Q C 2.170 177.862 176.000 -0.514 0.000 0.978 161 Q CA 1.445 57.069 55.803 -0.300 0.000 0.844 161 Q CB -0.038 28.547 28.738 -0.256 0.000 0.898 161 Q HN 0.316 nan 8.270 nan 0.000 0.426 162 R N 0.121 120.288 120.500 -0.556 0.000 2.092 162 R HA -0.066 4.267 4.340 -0.013 0.000 0.231 162 R C 2.323 178.402 176.300 -0.367 0.000 1.119 162 R CA 0.840 56.604 56.100 -0.560 0.000 0.970 162 R CB -0.205 29.897 30.300 -0.329 0.000 0.864 162 R HN 0.235 nan 8.270 nan 0.000 0.440 163 L N 0.081 121.061 121.223 -0.404 0.000 2.017 163 L HA -0.165 4.167 4.340 -0.013 0.000 0.208 163 L C 2.648 179.382 176.870 -0.225 0.000 1.073 163 L CA 1.335 55.971 54.840 -0.341 0.000 0.745 163 L CB -0.574 41.211 42.059 -0.458 0.000 0.894 163 L HN 0.257 nan 8.230 nan 0.000 0.432 164 A N -0.178 122.508 122.820 -0.222 0.000 1.972 164 A HA -0.142 4.170 4.320 -0.013 0.000 0.219 164 A C 2.386 179.902 177.584 -0.113 0.000 1.169 164 A CA 1.655 53.605 52.037 -0.145 0.000 0.635 164 A CB -0.591 18.332 19.000 -0.128 0.000 0.810 164 A HN 0.426 nan 8.150 nan 0.000 0.446 165 A N -1.766 120.963 122.820 -0.153 0.000 2.167 165 A HA 0.375 4.688 4.320 -0.013 0.000 0.214 165 A C 1.939 179.501 177.584 -0.037 0.000 1.151 165 A CA 1.305 53.300 52.037 -0.070 0.000 0.735 165 A CB -0.978 17.976 19.000 -0.078 0.000 0.802 165 A HN 1.894 nan 8.150 nan 0.000 0.467 166 G N -0.570 108.187 108.800 -0.071 0.000 2.179 166 G HA2 -0.180 3.773 3.960 -0.013 0.000 0.257 166 G HA3 -0.180 3.773 3.960 -0.013 0.000 0.257 166 G C 0.455 175.344 174.900 -0.018 0.000 1.010 166 G CA 0.675 45.750 45.100 -0.042 0.000 0.736 166 G HN 1.712 nan 8.290 nan 0.000 0.513 167 V N -2.196 117.708 119.914 -0.018 0.000 3.051 167 V HA 0.667 4.780 4.120 -0.013 0.000 0.306 167 V C -0.942 175.160 176.094 0.014 0.000 1.083 167 V CA -1.806 60.508 62.300 0.023 0.000 1.104 167 V CB 0.523 32.388 31.823 0.071 0.000 1.027 167 V HN 0.134 nan 8.190 nan 0.000 0.483 168 P HA 0.175 nan 4.420 nan 0.000 0.272 168 P C -0.465 176.854 177.300 0.033 0.000 1.230 168 P CA -0.119 62.997 63.100 0.026 0.000 0.788 168 P CB -0.014 31.703 31.700 0.027 0.000 0.949 169 Q N 0.211 120.031 119.800 0.033 0.000 2.417 169 Q HA -0.177 4.155 4.340 -0.013 0.000 0.350 169 Q C -1.247 174.791 176.000 0.064 0.000 1.364 169 Q CA -0.095 55.734 55.803 0.043 0.000 1.024 169 Q CB -1.133 27.624 28.738 0.033 0.000 1.235 169 Q HN 0.505 nan 8.270 nan 0.000 0.388 170 P HA -0.231 nan 4.420 nan 0.000 0.218 170 P C 1.130 178.583 177.300 0.255 0.000 1.149 170 P CA 1.539 64.700 63.100 0.102 0.000 0.817 170 P CB 0.029 31.735 31.700 0.011 0.000 0.785 171 E N 0.594 120.949 120.200 0.257 0.000 2.409 171 E HA -0.049 4.293 4.350 -0.013 0.000 0.198 171 E C 0.345 176.931 176.600 -0.023 0.000 1.024 171 E CA 0.533 56.969 56.400 0.059 0.000 0.861 171 E CB -0.950 28.711 29.700 -0.066 0.000 0.788 171 E HN 0.085 nan 8.360 nan 0.000 0.521 172 V N 3.299 123.224 119.914 0.019 0.000 2.299 172 V HA 0.165 4.277 4.120 -0.013 0.000 0.255 172 V C 0.431 176.533 176.094 0.014 0.000 1.100 172 V CA -0.350 61.945 62.300 -0.008 0.000 0.938 172 V CB 0.229 32.053 31.823 0.003 0.000 1.139 172 V HN 0.146 nan 8.190 nan 0.000 0.490 173 L N 7.721 128.932 121.223 -0.020 0.000 2.361 173 L HA 0.300 4.633 4.340 -0.013 0.000 0.278 173 L C -1.673 175.212 176.870 0.025 0.000 1.113 173 L CA -1.396 53.454 54.840 0.017 0.000 0.849 173 L CB 0.936 42.971 42.059 -0.039 0.000 1.155 173 L HN 0.379 nan 8.230 nan 0.000 0.452 174 P HA 0.194 nan 4.420 nan 0.000 0.226 174 P C -0.837 176.504 177.300 0.067 0.000 1.783 174 P CA 0.167 63.303 63.100 0.060 0.000 0.980 174 P CB -0.060 31.685 31.700 0.074 0.000 1.967 175 L N 0.531 121.791 121.223 0.062 0.000 2.385 175 L HA 0.673 5.005 4.340 -0.013 0.000 0.273 175 L C 0.924 177.832 176.870 0.063 0.000 0.990 175 L CA -0.789 54.103 54.840 0.086 0.000 0.821 175 L CB 2.434 44.588 42.059 0.159 0.000 1.279 175 L HN 0.095 nan 8.230 nan 0.000 0.412 176 G N 0.453 109.288 108.800 0.058 0.000 2.552 176 G HA2 0.370 4.322 3.960 -0.013 0.000 0.318 176 G HA3 0.370 4.322 3.960 -0.013 0.000 0.318 176 G C 0.620 175.555 174.900 0.059 0.000 1.240 176 G CA -0.163 44.965 45.100 0.046 0.000 1.002 176 G HN 0.564 nan 8.290 nan 0.000 0.493 177 T N 0.264 114.846 114.554 0.047 0.000 2.720 177 T HA -0.143 4.199 4.350 -0.013 0.000 0.268 177 T C 2.461 177.183 174.700 0.036 0.000 1.037 177 T CA 1.471 63.599 62.100 0.046 0.000 1.144 177 T CB -0.135 68.752 68.868 0.031 0.000 0.864 177 T HN 0.375 nan 8.240 nan 0.000 0.444 178 Q N 0.915 120.733 119.800 0.029 0.000 2.084 178 Q HA -0.132 4.200 4.340 -0.013 0.000 0.202 178 Q C 2.151 178.169 176.000 0.029 0.000 0.978 178 Q CA 1.288 57.105 55.803 0.023 0.000 0.844 178 Q CB -0.437 28.312 28.738 0.019 0.000 0.898 178 Q HN 0.573 nan 8.270 nan 0.000 0.426 179 D N 0.540 120.965 120.400 0.043 0.000 2.123 179 D HA -0.076 4.557 4.640 -0.013 0.000 0.196 179 D C 1.334 177.672 176.300 0.063 0.000 0.992 179 D CA 0.585 54.619 54.000 0.056 0.000 0.833 179 D CB -0.120 40.722 40.800 0.070 0.000 0.954 179 D HN 0.213 nan 8.370 nan 0.000 0.455 183 R N 1.337 121.862 120.500 0.043 0.000 2.161 183 R HA 0.036 4.369 4.340 -0.013 0.000 0.213 183 R C 1.680 178.036 176.300 0.092 0.000 1.055 183 R CA 2.637 58.795 56.100 0.098 0.000 0.996 183 R CB -0.369 30.002 30.300 0.118 0.000 0.901 183 R HN 0.581 nan 8.270 nan 0.000 0.456 184 T N -4.494 110.002 114.554 -0.097 0.000 3.003 184 T HA 0.220 4.562 4.350 -0.013 0.000 0.261 184 T C 0.327 174.803 174.700 -0.374 0.000 1.003 184 T CA 0.271 62.093 62.100 -0.463 0.000 0.917 184 T CB 0.103 68.607 68.868 -0.607 0.000 1.084 184 T HN 0.038 nan 8.240 nan 0.000 0.522 185 S N 0.879 116.485 115.700 -0.157 0.000 3.641 185 S HA -0.142 4.321 4.470 -0.013 0.000 0.346 185 S C 0.224 174.744 174.600 -0.134 0.000 1.074 185 S CA 0.520 58.657 58.200 -0.105 0.000 1.026 185 S CB -2.062 61.103 63.200 -0.058 0.000 0.908 185 S HN 0.748 nan 8.310 nan 0.000 0.479 186 S N 1.452 117.061 115.700 -0.151 0.000 2.593 186 S HA 0.678 5.141 4.470 -0.013 0.000 0.297 186 S C 0.506 175.059 174.600 -0.078 0.000 1.112 186 S CA -0.305 57.816 58.200 -0.131 0.000 1.043 186 S CB 1.667 64.768 63.200 -0.165 0.000 1.054 186 S HN 0.700 nan 8.310 nan 0.000 0.516 187 S N 1.294 116.958 115.700 -0.060 0.000 2.593 187 S HA 0.252 4.715 4.470 -0.013 0.000 0.269 187 S C 1.132 175.715 174.600 -0.029 0.000 1.334 187 S CA -0.590 57.587 58.200 -0.038 0.000 1.015 187 S CB 0.596 63.778 63.200 -0.030 0.000 0.912 187 S HN 0.803 nan 8.310 nan 0.000 0.541 188 R N 0.606 121.095 120.500 -0.018 0.000 2.091 188 R HA -0.131 4.201 4.340 -0.013 0.000 0.238 188 R C 2.387 178.683 176.300 -0.007 0.000 1.136 188 R CA 1.899 57.994 56.100 -0.009 0.000 0.959 188 R CB -0.811 29.487 30.300 -0.004 0.000 0.856 188 R HN 0.800 nan 8.270 nan 0.000 0.437 189 E N -0.444 119.751 120.200 -0.009 0.000 2.058 189 E HA -0.159 4.183 4.350 -0.013 0.000 0.194 189 E C 1.812 178.406 176.600 -0.009 0.000 0.997 189 E CA 2.007 58.402 56.400 -0.007 0.000 0.801 189 E CB -0.642 29.053 29.700 -0.008 0.000 0.746 189 E HN 0.665 nan 8.360 nan 0.000 0.450 190 T N -0.008 114.536 114.554 -0.018 0.000 2.857 190 T HA -0.066 4.276 4.350 -0.013 0.000 0.266 190 T C 1.953 176.640 174.700 -0.021 0.000 1.048 190 T CA 1.254 63.340 62.100 -0.023 0.000 1.139 190 T CB -0.296 68.549 68.868 -0.038 0.000 0.874 190 T HN 0.223 nan 8.240 nan 0.000 0.455 191 V N 1.237 121.138 119.914 -0.022 0.000 2.295 191 V HA -0.174 3.939 4.120 -0.013 0.000 0.246 191 V C 2.703 178.808 176.094 0.018 0.000 1.049 191 V CA 2.008 64.304 62.300 -0.007 0.000 1.024 191 V CB -0.857 30.962 31.823 -0.007 0.000 0.648 191 V HN 0.489 nan 8.190 nan 0.000 0.447 192 S N -0.314 115.395 115.700 0.015 0.000 2.359 192 S HA -0.300 4.163 4.470 -0.013 0.000 0.224 192 S C 2.244 176.858 174.600 0.023 0.000 1.035 192 S CA 2.255 60.468 58.200 0.021 0.000 1.018 192 S CB -0.380 62.829 63.200 0.014 0.000 0.876 192 S HN 0.566 nan 8.310 nan 0.000 0.448 193 R N 0.118 120.627 120.500 0.015 0.000 2.083 193 R HA -0.080 4.253 4.340 -0.013 0.000 0.237 193 R C 2.129 178.443 176.300 0.023 0.000 1.137 193 R CA 2.000 58.110 56.100 0.016 0.000 0.951 193 R CB -0.612 29.692 30.300 0.007 0.000 0.851 193 R HN 0.401 nan 8.270 nan 0.000 0.434 194 V N 1.448 121.373 119.914 0.019 0.000 2.295 194 V HA -0.242 3.870 4.120 -0.013 0.000 0.246 194 V C 2.437 178.563 176.094 0.054 0.000 1.049 194 V CA 1.767 64.081 62.300 0.024 0.000 1.024 194 V CB -0.432 31.395 31.823 0.007 0.000 0.648 194 V HN 0.339 nan 8.190 nan 0.000 0.447 195 L N -0.507 120.759 121.223 0.071 0.000 2.046 195 L HA -0.211 4.122 4.340 -0.013 0.000 0.208 195 L C 2.605 179.513 176.870 0.064 0.000 1.077 195 L CA 1.724 56.618 54.840 0.090 0.000 0.747 195 L CB -0.628 41.485 42.059 0.090 0.000 0.896 195 L HN 0.292 nan 8.230 nan 0.000 0.432 196 K N -0.306 120.125 120.400 0.052 0.000 2.097 196 K HA -0.202 4.111 4.320 -0.013 0.000 0.206 196 K C 2.267 178.911 176.600 0.073 0.000 1.049 196 K CA 1.176 57.493 56.287 0.049 0.000 0.933 196 K CB -0.166 32.356 32.500 0.037 0.000 0.717 196 K HN 0.188 nan 8.250 nan 0.000 0.442 197 R N 1.163 121.712 120.500 0.082 0.000 2.092 197 R HA -0.059 4.274 4.340 -0.013 0.000 0.231 197 R C 2.145 178.556 176.300 0.184 0.000 1.119 197 R CA 0.920 57.102 56.100 0.136 0.000 0.970 197 R CB -0.087 30.260 30.300 0.078 0.000 0.864 197 R HN 0.124 nan 8.270 nan 0.000 0.440 198 L N 0.106 121.386 121.223 0.096 0.000 2.109 198 L HA -0.094 4.238 4.340 -0.013 0.000 0.207 198 L C 2.456 179.386 176.870 0.101 0.000 1.086 198 L CA 1.305 56.196 54.840 0.085 0.000 0.760 198 L CB -0.354 41.752 42.059 0.078 0.000 0.910 198 L HN 0.324 nan 8.230 nan 0.000 0.437 199 E N 0.389 120.636 120.200 0.077 0.000 2.106 199 E HA -0.195 4.147 4.350 -0.013 0.000 0.192 199 E C 2.228 178.861 176.600 0.056 0.000 0.984 199 E CA 0.986 57.415 56.400 0.047 0.000 0.806 199 E CB 0.051 29.767 29.700 0.026 0.000 0.750 199 E HN 0.440 nan 8.360 nan 0.000 0.458 200 A N 0.025 122.896 122.820 0.085 0.000 2.015 200 A HA -0.154 4.158 4.320 -0.013 0.000 0.219 200 A C 1.266 178.831 177.584 -0.032 0.000 1.163 200 A CA 1.424 53.480 52.037 0.031 0.000 0.646 200 A CB -0.597 18.425 19.000 0.037 0.000 0.806 200 A HN 0.304 nan 8.150 nan 0.000 0.448 201 H N -0.120 118.952 119.070 0.003 0.000 2.524 201 H HA 0.154 4.703 4.556 -0.012 0.000 0.280 201 H C 0.194 175.520 175.328 -0.003 0.000 1.018 201 H CA 0.295 56.344 56.048 0.002 0.000 1.165 201 H CB 0.031 29.797 29.762 0.007 0.000 1.411 201 H HN 0.464 nan 8.280 nan 0.000 0.569 202 N N -0.114 118.628 118.700 0.070 0.000 2.714 202 N HA -0.211 4.521 4.740 -0.013 0.000 0.250 202 N C 0.649 176.176 175.510 0.029 0.000 1.117 202 N CA 0.907 53.976 53.050 0.031 0.000 0.719 202 N CB -1.500 36.994 38.487 0.011 0.000 1.081 202 N HN 0.475 nan 8.380 nan 0.000 0.557 203 I N -0.838 119.759 120.570 0.046 0.000 2.584 203 I HA -0.044 4.118 4.170 -0.013 0.000 0.255 203 I C 0.964 177.065 176.117 -0.026 0.000 1.145 203 I CA 0.795 62.106 61.300 0.018 0.000 1.462 203 I CB 0.110 38.132 38.000 0.037 0.000 1.102 203 I HN 0.174 nan 8.210 nan 0.000 0.433 204 L N -2.918 118.288 121.223 -0.028 0.000 2.600 204 L HA 0.605 4.938 4.340 -0.013 0.000 0.257 204 L C -1.213 175.622 176.870 -0.059 0.000 1.048 204 L CA -0.886 53.908 54.840 -0.076 0.000 0.869 204 L CB 1.385 43.366 42.059 -0.130 0.000 1.482 204 L HN -0.189 nan 8.230 nan 0.000 0.408 205 E N 0.331 120.483 120.200 -0.081 0.000 2.199 205 E HA 0.656 4.998 4.350 -0.013 0.000 0.265 205 E C -1.464 175.094 176.600 -0.070 0.000 0.882 205 E CA -0.954 55.411 56.400 -0.058 0.000 0.759 205 E CB 2.740 32.410 29.700 -0.050 0.000 1.148 205 E HN 0.459 nan 8.360 nan 0.000 0.412 206 V N 2.770 122.656 119.914 -0.045 0.000 2.370 206 V HA 0.320 4.432 4.120 -0.013 0.000 0.279 206 V C -0.099 175.980 176.094 -0.025 0.000 1.029 206 V CA -0.368 61.908 62.300 -0.040 0.000 0.870 206 V CB 1.334 33.147 31.823 -0.015 0.000 0.984 206 V HN 0.614 nan 8.190 nan 0.000 0.451 207 S N 5.435 121.120 115.700 -0.026 0.000 2.689 207 S HA 0.518 4.981 4.470 -0.013 0.000 0.306 207 S C -1.838 172.758 174.600 -0.006 0.000 1.104 207 S CA -1.086 57.105 58.200 -0.015 0.000 0.973 207 S CB 1.958 65.148 63.200 -0.017 0.000 1.121 207 S HN 0.553 nan 8.310 nan 0.000 0.523 208 P HA 0.010 nan 4.420 nan 0.000 0.220 208 P C 0.888 178.193 177.300 0.008 0.000 1.148 208 P CA 0.627 63.730 63.100 0.005 0.000 0.803 208 P CB 0.259 31.962 31.700 0.005 0.000 0.782 209 R N -1.478 119.025 120.500 0.006 0.000 2.508 209 R HA 0.408 4.740 4.340 -0.013 0.000 0.300 209 R C 0.624 176.929 176.300 0.009 0.000 0.970 209 R CA 0.342 56.448 56.100 0.011 0.000 1.102 209 R CB -0.253 30.053 30.300 0.011 0.000 1.246 209 R HN 0.447 nan 8.270 nan 0.000 0.539 210 S N -1.804 113.893 115.700 -0.005 0.000 2.587 210 S HA 0.629 5.092 4.470 -0.013 0.000 0.269 210 S C -1.070 173.492 174.600 -0.063 0.000 1.154 210 S CA -0.699 57.487 58.200 -0.023 0.000 0.824 210 S CB 2.059 65.247 63.200 -0.020 0.000 1.118 210 S HN -0.044 nan 8.310 nan 0.000 0.462 211 V N 1.695 121.535 119.914 -0.123 0.000 2.443 211 V HA 0.569 4.681 4.120 -0.013 0.000 0.293 211 V C -0.417 175.541 176.094 -0.228 0.000 1.021 211 V CA -0.389 61.774 62.300 -0.229 0.000 0.848 211 V CB 1.692 33.230 31.823 -0.475 0.000 0.998 211 V HN 1.021 nan 8.190 nan 0.000 0.424 212 T N 6.625 121.073 114.554 -0.178 0.000 2.733 212 T HA 0.509 4.852 4.350 -0.013 0.000 0.294 212 T C -0.049 174.537 174.700 -0.189 0.000 0.956 212 T CA -0.234 61.776 62.100 -0.151 0.000 0.987 212 T CB 0.500 69.312 68.868 -0.093 0.000 0.920 212 T HN 0.347 nan 8.240 nan 0.000 0.470 213 L N 4.844 125.926 121.223 -0.235 0.000 2.361 213 L HA 0.297 4.629 4.340 -0.013 0.000 0.278 213 L C 1.101 177.844 176.870 -0.212 0.000 1.113 213 L CA -0.259 54.422 54.840 -0.264 0.000 0.849 213 L CB 0.674 42.493 42.059 -0.400 0.000 1.155 213 L HN 0.646 nan 8.230 nan 0.000 0.452 214 L N 1.778 122.913 121.223 -0.147 0.000 2.388 214 L HA 0.214 4.546 4.340 -0.013 0.000 0.209 214 L C 0.310 177.126 176.870 -0.090 0.000 1.061 214 L CA 0.519 55.298 54.840 -0.101 0.000 0.834 214 L CB 0.233 42.254 42.059 -0.062 0.000 1.029 214 L HN 0.593 nan 8.230 nan 0.000 0.473 215 D N -0.067 120.281 120.400 -0.086 0.000 2.330 215 D HA 0.132 4.764 4.640 -0.013 0.000 0.249 215 D C 0.430 176.698 176.300 -0.055 0.000 1.306 215 D CA -0.292 53.675 54.000 -0.055 0.000 0.956 215 D CB 1.745 42.533 40.800 -0.019 0.000 1.261 215 D HN -0.116 nan 8.370 nan 0.000 0.544 216 L N 4.156 125.331 121.223 -0.079 0.000 2.017 216 L HA -0.006 4.327 4.340 -0.013 0.000 0.208 216 L C 2.098 178.975 176.870 0.012 0.000 1.073 216 L CA 2.587 57.399 54.840 -0.046 0.000 0.745 216 L CB -0.515 41.528 42.059 -0.026 0.000 0.894 216 L HN 0.400 nan 8.230 nan 0.000 0.432 217 A N -0.402 122.428 122.820 0.017 0.000 1.908 217 A HA -0.166 4.147 4.320 -0.013 0.000 0.218 217 A C 2.451 180.048 177.584 0.022 0.000 1.181 217 A CA 2.082 54.135 52.037 0.026 0.000 0.627 217 A CB -1.268 17.747 19.000 0.025 0.000 0.818 217 A HN 0.621 nan 8.150 nan 0.000 0.445 218 A N -0.749 122.081 122.820 0.016 0.000 1.930 218 A HA 0.022 4.334 4.320 -0.013 0.000 0.217 218 A C 2.133 179.728 177.584 0.018 0.000 1.175 218 A CA 1.645 53.693 52.037 0.018 0.000 0.627 218 A CB -0.565 18.448 19.000 0.021 0.000 0.815 218 A HN 0.674 nan 8.150 nan 0.000 0.443 219 L N 0.110 121.346 121.223 0.022 0.000 1.994 219 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 219 L C 2.193 179.087 176.870 0.039 0.000 1.071 219 L CA 2.496 57.358 54.840 0.038 0.000 0.745 219 L CB -0.596 41.501 42.059 0.063 0.000 0.892 219 L HN 0.508 nan 8.230 nan 0.000 0.431 220 E N -0.595 119.630 120.200 0.043 0.000 2.150 220 E HA -0.151 4.191 4.350 -0.013 0.000 0.193 220 E C 2.128 178.745 176.600 0.029 0.000 0.985 220 E CA 0.888 57.313 56.400 0.043 0.000 0.814 220 E CB -0.242 29.489 29.700 0.051 0.000 0.752 220 E HN 0.664 nan 8.360 nan 0.000 0.466 221 A N 1.465 124.299 122.820 0.024 0.000 1.873 221 A HA -0.108 4.204 4.320 -0.013 0.000 0.215 221 A C 1.505 179.094 177.584 0.008 0.000 1.186 221 A CA 0.467 52.514 52.037 0.017 0.000 0.616 221 A CB -0.436 18.574 19.000 0.017 0.000 0.823 221 A HN 0.221 nan 8.150 nan 0.000 0.442 222 L N 0.688 121.911 121.223 0.001 0.000 2.546 222 L HA 0.440 4.773 4.340 -0.013 0.000 0.272 222 L C 0.375 177.235 176.870 -0.015 0.000 1.327 222 L CA 0.819 55.648 54.840 -0.018 0.000 1.199 222 L CB -1.431 40.601 42.059 -0.046 0.000 1.401 222 L HN 0.530 nan 8.230 nan 0.000 0.440 223 S N 0.000 115.695 115.700 -0.008 0.000 2.498 223 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 223 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 223 S CB 0.000 nan 63.200 nan 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517