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 1aka_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAHNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 173.919 174.600 -1.135 0.000 1.055 3 S CA 0.000 57.531 58.200 -1.115 0.000 1.107 3 S CB 0.000 62.920 63.200 -0.467 0.000 0.593 4 S N -0.174 115.145 115.700 -0.636 0.000 3.631 4 S HA -0.216 4.260 4.470 0.009 0.000 0.366 4 S C 0.381 174.776 174.600 -0.342 0.000 0.993 4 S CA 1.546 59.537 58.200 -0.348 0.000 1.167 4 S CB -2.431 60.633 63.200 -0.227 0.000 0.909 4 S HN 0.673 nan 8.310 nan 0.000 0.478 5 W N -0.433 120.615 121.300 -0.420 0.000 2.418 5 W HA 0.288 4.953 4.660 0.008 0.000 0.292 5 W C 1.753 177.890 176.519 -0.636 0.000 1.213 5 W CA 0.286 57.158 57.345 -0.789 0.000 1.283 5 W CB -0.199 28.318 29.460 -1.573 0.000 1.119 5 W HN 0.686 nan 8.180 nan 0.000 0.542 6 W N 0.085 121.581 121.300 0.326 0.000 3.123 6 W HA 0.156 4.820 4.660 0.006 0.000 0.383 6 W C 2.158 178.703 176.519 0.043 0.000 1.102 6 W CA 0.257 57.684 57.345 0.137 0.000 1.865 6 W CB -0.665 28.842 29.460 0.078 0.000 1.111 6 W HN -0.237 nan 8.180 nan 0.000 0.621 7 S N 0.486 116.340 115.700 0.256 0.000 2.400 7 S HA -0.302 4.174 4.470 0.009 0.000 0.232 7 S C 1.644 176.341 174.600 0.162 0.000 1.025 7 S CA 1.730 60.032 58.200 0.170 0.000 0.993 7 S CB -0.888 62.379 63.200 0.113 0.000 0.808 7 S HN 0.552 nan 8.310 nan 0.000 0.478 8 H N 0.516 119.655 119.070 0.114 0.000 2.539 8 H HA 0.347 4.908 4.556 0.009 0.000 0.267 8 H C 0.030 175.427 175.328 0.115 0.000 0.982 8 H CA -0.120 55.986 56.048 0.097 0.000 1.146 8 H CB -0.898 28.915 29.762 0.086 0.000 1.382 8 H HN 0.279 nan 8.280 nan 0.000 0.577 9 V N 3.316 123.000 119.914 -0.382 0.000 2.405 9 V HA 0.041 4.167 4.120 0.009 0.000 0.264 9 V C 0.464 176.512 176.094 -0.076 0.000 1.048 9 V CA -0.180 61.969 62.300 -0.253 0.000 0.966 9 V CB 1.007 32.717 31.823 -0.187 0.000 1.015 9 V HN 0.273 nan 8.190 nan 0.000 0.477 10 E N 2.980 123.158 120.200 -0.037 0.000 2.280 10 E HA 0.356 4.712 4.350 0.009 0.000 0.264 10 E C -0.054 176.536 176.600 -0.017 0.000 1.064 10 E CA -1.081 55.313 56.400 -0.010 0.000 0.900 10 E CB 1.244 30.949 29.700 0.009 0.000 1.123 10 E HN 0.594 nan 8.360 nan 0.000 0.418 11 M N 1.319 120.913 119.600 -0.009 0.000 2.269 11 M HA 0.172 4.658 4.480 0.009 0.000 0.350 11 M C 0.298 176.591 176.300 -0.012 0.000 1.429 11 M CA 0.297 55.590 55.300 -0.012 0.000 1.063 11 M CB 0.314 32.911 32.600 -0.005 0.000 1.841 11 M HN 0.415 nan 8.290 nan 0.000 0.455 12 G N 5.469 114.258 108.800 -0.018 0.000 2.572 12 G HA2 0.530 4.496 3.960 0.009 0.000 0.261 12 G HA3 0.530 4.496 3.960 0.009 0.000 0.261 12 G C -2.558 172.334 174.900 -0.013 0.000 1.197 12 G CA -1.204 43.886 45.100 -0.018 0.000 0.870 12 G HN 0.621 nan 8.290 nan 0.000 0.548 13 P HA 0.228 nan 4.420 nan 0.000 0.269 13 P C -2.075 175.220 177.300 -0.008 0.000 1.209 13 P CA -0.755 62.341 63.100 -0.008 0.000 0.776 13 P CB 0.069 31.763 31.700 -0.009 0.000 0.876 14 P HA 0.156 nan 4.420 nan 0.000 0.276 14 P C -0.735 176.565 177.300 0.000 0.000 1.230 14 P CA -0.114 62.986 63.100 -0.000 0.000 0.776 14 P CB 0.432 32.136 31.700 0.006 0.000 0.888 15 D N 3.718 124.118 120.400 0.000 0.000 2.348 15 D HA 0.081 4.727 4.640 0.009 0.000 0.253 15 D C -1.267 175.041 176.300 0.013 0.000 1.161 15 D CA -1.663 52.338 54.000 0.002 0.000 0.876 15 D CB 0.752 41.553 40.800 0.001 0.000 1.160 15 D HN 0.159 nan 8.370 nan 0.000 0.459 16 P HA -0.062 nan 4.420 nan 0.000 0.225 16 P C 1.168 178.491 177.300 0.038 0.000 1.156 16 P CA 0.451 63.567 63.100 0.027 0.000 0.787 16 P CB 0.228 31.942 31.700 0.023 0.000 0.802 17 I N -0.516 120.077 120.570 0.037 0.000 2.333 17 I HA -0.098 4.078 4.170 0.009 0.000 0.246 17 I C 2.569 178.714 176.117 0.046 0.000 1.106 17 I CA 0.569 61.898 61.300 0.049 0.000 1.411 17 I CB -1.593 36.442 38.000 0.059 0.000 1.082 17 I HN -0.042 nan 8.210 nan 0.000 0.420 18 L N 1.264 122.508 121.223 0.035 0.000 2.013 18 L HA -0.202 4.144 4.340 0.009 0.000 0.212 18 L C 2.513 179.401 176.870 0.028 0.000 1.073 18 L CA 2.170 57.027 54.840 0.028 0.000 0.753 18 L CB -0.816 41.254 42.059 0.018 0.000 0.890 18 L HN 0.302 nan 8.230 nan 0.000 0.432 19 G N -0.725 108.094 108.800 0.031 0.000 2.442 19 G HA2 -0.275 3.691 3.960 0.009 0.000 0.219 19 G HA3 -0.275 3.691 3.960 0.009 0.000 0.219 19 G C 1.597 176.526 174.900 0.047 0.000 1.141 19 G CA 1.294 46.415 45.100 0.036 0.000 0.763 19 G HN 0.472 nan 8.290 nan 0.000 0.554 20 V N 0.077 120.032 119.914 0.068 0.000 2.323 20 V HA -0.131 3.995 4.120 0.009 0.000 0.244 20 V C 2.961 179.075 176.094 0.034 0.000 1.041 20 V CA 2.671 65.032 62.300 0.101 0.000 1.025 20 V CB -1.514 30.396 31.823 0.145 0.000 0.656 20 V HN 0.468 nan 8.190 nan 0.000 0.451 21 T N -1.423 113.157 114.554 0.042 0.000 2.652 21 T HA -0.298 4.057 4.350 0.009 0.000 0.267 21 T C 1.921 176.669 174.700 0.079 0.000 1.039 21 T CA 2.036 64.175 62.100 0.066 0.000 1.153 21 T CB -0.767 68.129 68.868 0.046 0.000 0.863 21 T HN 0.678 nan 8.240 nan 0.000 0.428 22 E N 1.441 121.653 120.200 0.019 0.000 2.058 22 E HA -0.112 4.243 4.350 0.009 0.000 0.194 22 E C 2.518 179.069 176.600 -0.081 0.000 0.997 22 E CA 1.121 57.511 56.400 -0.016 0.000 0.801 22 E CB -0.443 29.252 29.700 -0.008 0.000 0.746 22 E HN 0.663 nan 8.360 nan 0.000 0.450 23 A N 0.405 123.158 122.820 -0.113 0.000 2.015 23 A HA -0.155 4.170 4.320 0.009 0.000 0.219 23 A C 1.903 179.179 177.584 -0.513 0.000 1.163 23 A CA 1.010 52.931 52.037 -0.193 0.000 0.646 23 A CB -0.730 18.231 19.000 -0.065 0.000 0.806 23 A HN 0.499 nan 8.150 nan 0.000 0.448 24 F N 0.936 120.418 119.950 -0.781 0.000 2.102 24 F HA -0.151 4.382 4.527 0.009 0.000 0.298 24 F C 1.987 177.568 175.800 -0.366 0.000 1.105 24 F CA 2.171 59.622 58.000 -0.915 0.000 1.239 24 F CB -0.299 38.345 39.000 -0.592 0.000 0.991 24 F HN 0.113 nan 8.300 nan 0.000 0.474 25 K N 0.055 120.166 120.400 -0.482 0.000 2.032 25 K HA -0.228 4.098 4.320 0.009 0.000 0.209 25 K C 2.140 178.547 176.600 -0.321 0.000 1.048 25 K CA 1.754 57.810 56.287 -0.384 0.000 0.927 25 K CB -0.352 32.063 32.500 -0.141 0.000 0.712 25 K HN 0.027 nan 8.250 nan 0.000 0.441 26 R N 1.708 122.068 120.500 -0.233 0.000 2.293 26 R HA -0.048 4.298 4.340 0.009 0.000 0.219 26 R C -0.213 176.007 176.300 -0.134 0.000 1.091 26 R CA 0.835 56.846 56.100 -0.148 0.000 1.004 26 R CB -0.518 29.726 30.300 -0.093 0.000 0.865 26 R HN 0.189 nan 8.270 nan 0.000 0.469 27 D N -1.541 118.742 120.400 -0.194 0.000 2.256 27 D HA -0.009 4.637 4.640 0.009 0.000 0.250 27 D C 0.012 176.239 176.300 -0.122 0.000 1.093 27 D CA 0.257 54.204 54.000 -0.088 0.000 0.882 27 D CB 1.876 42.707 40.800 0.052 0.000 1.185 27 D HN 0.032 nan 8.370 nan 0.000 0.437 28 T N 2.482 117.003 114.554 -0.054 0.000 3.039 28 T HA -0.060 4.296 4.350 0.009 0.000 0.250 28 T C 0.847 175.527 174.700 -0.033 0.000 1.052 28 T CA -0.196 61.872 62.100 -0.053 0.000 1.125 28 T CB -0.157 68.691 68.868 -0.034 0.000 0.908 28 T HN 0.402 nan 8.240 nan 0.000 0.473 29 N N 1.984 120.683 118.700 -0.000 0.000 2.223 29 N HA -0.065 4.681 4.740 0.009 0.000 0.271 29 N C 1.095 176.607 175.510 0.003 0.000 1.315 29 N CA 0.426 53.484 53.050 0.014 0.000 0.835 29 N CB 0.726 39.245 38.487 0.054 0.000 1.066 29 N HN 0.175 nan 8.380 nan 0.000 0.486 30 S N 3.137 118.826 115.700 -0.019 0.000 2.507 30 S HA 0.001 4.477 4.470 0.009 0.000 0.235 30 S C 1.221 175.795 174.600 -0.042 0.000 0.988 30 S CA 0.766 58.949 58.200 -0.028 0.000 0.944 30 S CB 0.027 63.205 63.200 -0.037 0.000 0.762 30 S HN 0.495 nan 8.310 nan 0.000 0.526 31 K N 1.696 122.055 120.400 -0.069 0.000 2.379 31 K HA 0.078 4.404 4.320 0.009 0.000 0.194 31 K C 0.568 177.178 176.600 0.017 0.000 1.031 31 K CA 0.083 56.255 56.287 -0.192 0.000 1.037 31 K CB -0.156 32.125 32.500 -0.366 0.000 0.824 31 K HN 0.678 nan 8.250 nan 0.000 0.516 32 K N 1.884 122.377 120.400 0.155 0.000 2.518 32 K HA 0.013 4.339 4.320 0.009 0.000 0.276 32 K C 0.261 177.146 176.600 0.476 0.000 0.974 32 K CA 0.434 56.938 56.287 0.361 0.000 0.986 32 K CB 0.129 32.841 32.500 0.353 0.000 0.901 32 K HN -0.028 nan 8.250 nan 0.000 0.497 33 M N 0.637 120.569 119.600 0.553 0.000 2.378 33 M HA 0.322 4.808 4.480 0.009 0.000 0.289 33 M C -1.549 174.838 176.300 0.146 0.000 1.136 33 M CA -0.930 54.557 55.300 0.312 0.000 0.917 33 M CB 2.108 34.830 32.600 0.203 0.000 1.669 33 M HN 0.517 nan 8.290 nan 0.000 0.461 34 N N 3.776 122.220 118.700 -0.426 0.000 2.527 34 N HA 0.431 5.176 4.740 0.009 0.000 0.236 34 N C -0.871 174.491 175.510 -0.245 0.000 0.999 34 N CA -0.466 52.184 53.050 -0.667 0.000 0.935 34 N CB 0.655 38.243 38.487 -1.499 0.000 1.132 34 N HN 0.947 nan 8.380 nan 0.000 0.511 35 L N 1.914 123.097 121.223 -0.067 0.000 2.872 35 L HA 0.375 4.721 4.340 0.009 0.000 0.245 35 L C 1.479 178.376 176.870 0.046 0.000 1.211 35 L CA -0.155 54.681 54.840 -0.008 0.000 1.013 35 L CB 0.595 42.661 42.059 0.013 0.000 1.326 35 L HN 0.533 nan 8.230 nan 0.000 0.525 36 G N -0.434 108.381 108.800 0.024 0.000 3.159 36 G HA2 0.160 4.126 3.960 0.009 0.000 0.232 36 G HA3 0.160 4.126 3.960 0.009 0.000 0.232 36 G C 0.517 175.470 174.900 0.089 0.000 1.116 36 G CA -0.009 45.137 45.100 0.076 0.000 0.767 36 G HN 0.050 nan 8.290 nan 0.000 0.547 37 V N 1.448 121.386 119.914 0.041 0.000 2.599 37 V HA 0.334 4.459 4.120 0.009 0.000 0.300 37 V C 1.594 177.790 176.094 0.170 0.000 1.034 37 V CA 0.933 63.258 62.300 0.041 0.000 1.115 37 V CB 1.263 33.058 31.823 -0.046 0.000 0.934 37 V HN 0.192 nan 8.190 nan 0.000 0.485 38 G N 2.992 111.906 108.800 0.190 0.000 3.284 38 G HA2 0.524 4.489 3.960 0.009 0.000 0.236 38 G HA3 0.524 4.489 3.960 0.009 0.000 0.236 38 G C 0.304 175.395 174.900 0.317 0.000 1.158 38 G CA 0.673 45.990 45.100 0.363 0.000 0.774 38 G HN 0.984 nan 8.290 nan 0.000 0.545 39 A N -0.626 122.253 122.820 0.097 0.000 2.479 39 A HA 0.651 4.976 4.320 0.009 0.000 0.296 39 A C -1.229 176.421 177.584 0.111 0.000 1.121 39 A CA -0.906 51.115 52.037 -0.026 0.000 0.743 39 A CB 1.185 19.795 19.000 -0.649 0.000 1.323 39 A HN 0.200 nan 8.150 nan 0.000 0.415 40 Y N 1.458 121.879 120.300 0.201 0.000 2.497 40 Y HA 0.446 5.002 4.550 0.009 0.000 0.334 40 Y C 0.272 176.265 175.900 0.156 0.000 1.199 40 Y CA 0.689 58.955 58.100 0.278 0.000 1.425 40 Y CB 0.488 39.241 38.460 0.488 0.000 1.291 40 Y HN 0.569 nan 8.280 nan 0.000 0.562 41 R N 4.379 124.412 120.500 -0.779 0.000 2.673 41 R HA 0.199 4.545 4.340 0.009 0.000 0.281 41 R C -0.733 175.051 176.300 -0.861 0.000 0.991 41 R CA -0.871 54.903 56.100 -0.543 0.000 0.896 41 R CB 1.346 31.477 30.300 -0.281 0.000 1.201 41 R HN 0.892 nan 8.270 nan 0.000 0.457 42 D N -0.255 119.908 120.400 -0.396 0.000 2.356 42 D HA -0.049 4.597 4.640 0.009 0.000 0.258 42 D C 0.452 176.639 176.300 -0.189 0.000 1.279 42 D CA -0.239 53.611 54.000 -0.250 0.000 1.016 42 D CB 0.415 41.159 40.800 -0.093 0.000 1.107 42 D HN 0.478 nan 8.370 nan 0.000 0.544 43 D N -2.306 118.029 120.400 -0.108 0.000 2.348 43 D HA -0.031 4.614 4.640 0.009 0.000 0.216 43 D C 0.577 176.847 176.300 -0.051 0.000 0.970 43 D CA 0.654 54.611 54.000 -0.072 0.000 0.889 43 D CB -0.157 40.614 40.800 -0.049 0.000 0.912 43 D HN 0.401 nan 8.370 nan 0.000 0.524 44 N N -1.131 117.543 118.700 -0.043 0.000 2.236 44 N HA 0.214 4.959 4.740 0.009 0.000 0.196 44 N C 0.730 176.227 175.510 -0.021 0.000 1.114 44 N CA 0.322 53.360 53.050 -0.020 0.000 0.859 44 N CB 1.255 39.740 38.487 -0.002 0.000 0.982 44 N HN 0.094 nan 8.380 nan 0.000 0.493 45 G N 1.063 109.832 108.800 -0.051 0.000 2.160 45 G HA2 -0.299 3.666 3.960 0.009 0.000 0.244 45 G HA3 -0.299 3.666 3.960 0.009 0.000 0.244 45 G C -0.229 174.649 174.900 -0.036 0.000 1.022 45 G CA 0.091 45.159 45.100 -0.055 0.000 0.741 45 G HN 0.263 nan 8.290 nan 0.000 0.508 46 K N 0.212 120.596 120.400 -0.026 0.000 2.208 46 K HA 0.538 4.864 4.320 0.009 0.000 0.247 46 K C -2.539 174.086 176.600 0.042 0.000 0.953 46 K CA -2.328 53.968 56.287 0.016 0.000 0.837 46 K CB 1.839 34.365 32.500 0.043 0.000 1.131 46 K HN -0.058 nan 8.250 nan 0.000 0.431 47 P HA -0.113 nan 4.420 nan 0.000 0.267 47 P C -1.449 175.996 177.300 0.242 0.000 1.201 47 P CA 0.230 63.395 63.100 0.108 0.000 0.775 47 P CB 0.225 31.959 31.700 0.058 0.000 0.854 48 Y N 3.284 123.690 120.300 0.178 0.000 2.327 48 Y HA 0.462 5.017 4.550 0.010 0.000 0.325 48 Y C -1.192 174.833 175.900 0.207 0.000 0.999 48 Y CA -1.340 56.890 58.100 0.216 0.000 1.195 48 Y CB 1.022 39.697 38.460 0.357 0.000 1.132 48 Y HN 0.183 nan 8.280 nan 0.000 0.455 49 V N 7.898 127.715 119.914 -0.162 0.000 2.407 49 V HA 0.477 4.603 4.120 0.009 0.000 0.278 49 V C -0.514 175.285 176.094 -0.493 0.000 1.037 49 V CA -0.649 61.518 62.300 -0.223 0.000 0.900 49 V CB 0.548 32.333 31.823 -0.064 0.000 0.983 49 V HN 0.780 nan 8.190 nan 0.000 0.459 50 L N 5.841 126.779 121.223 -0.474 0.000 2.461 50 L HA 0.256 4.602 4.340 0.009 0.000 0.272 50 L C 1.681 178.456 176.870 -0.158 0.000 1.197 50 L CA -0.187 54.413 54.840 -0.400 0.000 0.836 50 L CB -0.054 41.927 42.059 -0.129 0.000 1.105 50 L HN 0.707 nan 8.230 nan 0.000 0.477 51 N N 1.464 120.128 118.700 -0.061 0.000 2.120 51 N HA -0.157 4.589 4.740 0.009 0.000 0.188 51 N C 1.838 177.356 175.510 0.014 0.000 1.024 51 N CA 1.842 54.897 53.050 0.008 0.000 0.852 51 N CB -0.181 38.342 38.487 0.060 0.000 1.003 51 N HN 0.922 nan 8.380 nan 0.000 0.424 52 C N 0.506 119.829 119.300 0.040 0.000 2.422 52 C HA 0.024 4.490 4.460 0.009 0.000 0.279 52 C C 2.842 177.829 174.990 -0.006 0.000 1.305 52 C CA 0.559 59.604 59.018 0.045 0.000 1.757 52 C CB -1.448 26.360 27.740 0.114 0.000 1.962 52 C HN 0.310 nan 8.230 nan 0.000 0.499 53 V N 0.744 120.638 119.914 -0.033 0.000 2.591 53 V HA 0.039 4.165 4.120 0.009 0.000 0.249 53 V C 2.747 178.811 176.094 -0.050 0.000 1.053 53 V CA 1.473 63.736 62.300 -0.062 0.000 1.068 53 V CB -0.837 30.936 31.823 -0.084 0.000 0.689 53 V HN 0.402 nan 8.190 nan 0.000 0.462 54 R N 1.207 121.683 120.500 -0.039 0.000 2.096 54 R HA -0.038 4.308 4.340 0.009 0.000 0.235 54 R C 2.282 178.571 176.300 -0.019 0.000 1.127 54 R CA 1.819 57.903 56.100 -0.027 0.000 0.968 54 R CB -0.706 29.584 30.300 -0.017 0.000 0.861 54 R HN 0.605 nan 8.270 nan 0.000 0.440 55 K N 0.204 120.596 120.400 -0.012 0.000 2.097 55 K HA -0.006 4.320 4.320 0.009 0.000 0.205 55 K C 2.089 178.679 176.600 -0.017 0.000 1.050 55 K CA 1.335 57.618 56.287 -0.007 0.000 0.938 55 K CB -0.119 32.384 32.500 0.005 0.000 0.718 55 K HN 0.101 nan 8.250 nan 0.000 0.442 56 A N 1.722 124.524 122.820 -0.030 0.000 1.930 56 A HA -0.174 4.151 4.320 0.009 0.000 0.217 56 A C 1.873 179.431 177.584 -0.043 0.000 1.175 56 A CA 1.289 53.301 52.037 -0.042 0.000 0.627 56 A CB -0.278 18.683 19.000 -0.065 0.000 0.815 56 A HN 0.272 nan 8.150 nan 0.000 0.443 57 E N -0.230 119.944 120.200 -0.042 0.000 2.106 57 E HA -0.101 4.255 4.350 0.009 0.000 0.192 57 E C 2.264 178.847 176.600 -0.029 0.000 0.984 57 E CA 0.882 57.258 56.400 -0.040 0.000 0.806 57 E CB -0.243 29.435 29.700 -0.038 0.000 0.750 57 E HN 0.623 nan 8.360 nan 0.000 0.458 58 A N 0.814 123.620 122.820 -0.023 0.000 1.969 58 A HA -0.139 4.186 4.320 0.009 0.000 0.218 58 A C 2.094 179.668 177.584 -0.017 0.000 1.169 58 A CA 1.104 53.132 52.037 -0.016 0.000 0.635 58 A CB -0.330 18.664 19.000 -0.010 0.000 0.810 58 A HN 0.128 nan 8.150 nan 0.000 0.445 59 M N -0.868 118.721 119.600 -0.019 0.000 2.200 59 M HA -0.004 4.482 4.480 0.009 0.000 0.265 59 M C 1.929 178.216 176.300 -0.021 0.000 1.066 59 M CA 1.295 56.584 55.300 -0.018 0.000 1.127 59 M CB -0.356 32.233 32.600 -0.018 0.000 1.379 59 M HN 0.376 nan 8.290 nan 0.000 0.420 60 I N -0.152 120.401 120.570 -0.028 0.000 2.286 60 I HA -0.193 3.982 4.170 0.009 0.000 0.245 60 I C 2.684 178.785 176.117 -0.026 0.000 1.104 60 I CA 0.984 62.266 61.300 -0.031 0.000 1.397 60 I CB -0.514 37.461 38.000 -0.041 0.000 1.072 60 I HN 0.219 nan 8.210 nan 0.000 0.417 61 A N 0.904 123.709 122.820 -0.024 0.000 1.883 61 A HA -0.205 4.121 4.320 0.009 0.000 0.217 61 A C 2.544 180.117 177.584 -0.017 0.000 1.186 61 A CA 1.955 53.979 52.037 -0.021 0.000 0.624 61 A CB -0.961 18.028 19.000 -0.019 0.000 0.822 61 A HN 0.417 nan 8.150 nan 0.000 0.444 62 A N -0.477 122.334 122.820 -0.015 0.000 2.024 62 A HA -0.175 4.151 4.320 0.009 0.000 0.220 62 A C 2.055 179.632 177.584 -0.012 0.000 1.164 62 A CA 1.871 53.901 52.037 -0.012 0.000 0.643 62 A CB -0.399 18.595 19.000 -0.010 0.000 0.806 62 A HN 0.571 nan 8.150 nan 0.000 0.451 63 K N -0.958 119.433 120.400 -0.014 0.000 2.366 63 K HA -0.006 4.320 4.320 0.009 0.000 0.198 63 K C -0.077 176.514 176.600 -0.015 0.000 1.044 63 K CA 0.311 56.590 56.287 -0.014 0.000 0.973 63 K CB 0.035 32.526 32.500 -0.015 0.000 0.767 63 K HN 0.220 nan 8.250 nan 0.000 0.475 67 D N 1.130 121.514 120.400 -0.028 0.000 2.414 67 D HA 0.282 4.928 4.640 0.009 0.000 0.259 67 D C -0.191 176.084 176.300 -0.043 0.000 1.269 67 D CA -0.147 53.832 54.000 -0.035 0.000 1.028 67 D CB 0.782 41.561 40.800 -0.034 0.000 1.093 67 D HN 0.589 nan 8.370 nan 0.000 0.545 68 K N -0.936 119.429 120.400 -0.058 0.000 2.646 68 K HA 0.112 4.437 4.320 0.009 0.000 0.206 68 K C -0.475 176.065 176.600 -0.100 0.000 1.069 68 K CA -0.456 55.790 56.287 -0.069 0.000 1.067 68 K CB 0.616 33.073 32.500 -0.072 0.000 0.807 68 K HN 0.339 nan 8.250 nan 0.000 0.482 69 E N 0.697 120.845 120.200 -0.085 0.000 2.415 69 E HA -0.031 4.324 4.350 0.009 0.000 0.262 69 E C -0.167 176.420 176.600 -0.021 0.000 1.038 69 E CA 0.238 56.577 56.400 -0.102 0.000 0.921 69 E CB 0.276 29.948 29.700 -0.046 0.000 0.950 69 E HN 0.026 nan 8.360 nan 0.000 0.438 70 Y N 0.909 121.209 120.300 0.000 0.000 2.805 70 Y HA -0.106 4.448 4.550 0.006 0.000 0.337 70 Y C 1.141 177.045 175.900 0.007 0.000 1.252 70 Y CA 0.416 58.519 58.100 0.006 0.000 1.515 70 Y CB -0.021 38.445 38.460 0.011 0.000 1.305 70 Y HN 0.256 nan 8.280 nan 0.000 0.600 71 L N 5.527 126.861 121.223 0.184 0.000 2.456 71 L HA 0.320 4.665 4.340 0.009 0.000 0.257 71 L C -1.851 175.073 176.870 0.089 0.000 1.162 71 L CA -2.041 52.861 54.840 0.103 0.000 0.808 71 L CB 0.506 42.609 42.059 0.074 0.000 1.136 71 L HN 0.442 nan 8.230 nan 0.000 0.466 72 P HA 0.062 nan 4.420 nan 0.000 0.270 72 P C 0.939 178.260 177.300 0.034 0.000 1.227 72 P CA -0.061 63.063 63.100 0.039 0.000 0.788 72 P CB 0.612 32.334 31.700 0.037 0.000 0.926 73 I N 0.664 121.236 120.570 0.004 0.000 2.185 73 I HA -0.337 3.838 4.170 0.009 0.000 0.246 73 I C 2.090 178.232 176.117 0.043 0.000 1.088 73 I CA 2.278 63.575 61.300 -0.006 0.000 1.347 73 I CB -0.719 37.256 38.000 -0.042 0.000 1.041 73 I HN 0.362 nan 8.210 nan 0.000 0.415 74 A N 0.206 123.056 122.820 0.050 0.000 2.206 74 A HA 0.356 4.682 4.320 0.009 0.000 0.211 74 A C 1.288 178.945 177.584 0.121 0.000 1.158 74 A CA 0.921 53.007 52.037 0.081 0.000 0.761 74 A CB -0.750 18.284 19.000 0.055 0.000 0.801 74 A HN 0.619 nan 8.150 nan 0.000 0.473 75 G N -1.463 107.403 108.800 0.110 0.000 2.610 75 G HA2 -0.110 3.856 3.960 0.009 0.000 0.304 75 G HA3 -0.110 3.856 3.960 0.009 0.000 0.304 75 G C -0.305 174.663 174.900 0.112 0.000 1.309 75 G CA -0.343 44.827 45.100 0.117 0.000 0.906 75 G HN 0.677 nan 8.290 nan 0.000 0.521 76 L N 1.552 122.843 121.223 0.114 0.000 2.565 76 L HA 0.393 4.738 4.340 0.009 0.000 0.275 76 L C 2.125 179.096 176.870 0.168 0.000 1.137 76 L CA 0.638 55.545 54.840 0.113 0.000 0.915 76 L CB 0.410 42.515 42.059 0.076 0.000 1.232 76 L HN 1.253 nan 8.230 nan 0.000 0.473 77 A N 3.649 126.535 122.820 0.109 0.000 1.940 77 A HA -0.201 4.124 4.320 0.009 0.000 0.219 77 A C 1.626 179.266 177.584 0.094 0.000 1.176 77 A CA 1.777 53.870 52.037 0.093 0.000 0.631 77 A CB -0.261 18.774 19.000 0.058 0.000 0.814 77 A HN 0.836 nan 8.150 nan 0.000 0.446 78 D N -1.376 119.078 120.400 0.090 0.000 2.219 78 D HA -0.101 4.545 4.640 0.009 0.000 0.205 78 D C 1.556 177.900 176.300 0.073 0.000 0.970 78 D CA 1.102 55.144 54.000 0.071 0.000 0.851 78 D CB -0.322 40.510 40.800 0.053 0.000 0.943 78 D HN 0.547 nan 8.370 nan 0.000 0.488 79 F N 2.038 121.968 119.950 -0.033 0.000 2.098 79 F HA -0.177 4.356 4.527 0.010 0.000 0.294 79 F C 2.580 178.369 175.800 -0.019 0.000 1.107 79 F CA 2.052 60.009 58.000 -0.072 0.000 1.234 79 F CB -0.742 38.201 39.000 -0.094 0.000 1.002 79 F HN -0.057 nan 8.300 nan 0.000 0.472 80 T N -0.958 113.566 114.554 -0.049 0.000 2.788 80 T HA -0.232 4.123 4.350 0.009 0.000 0.268 80 T C 2.260 176.922 174.700 -0.064 0.000 1.044 80 T CA 1.516 63.548 62.100 -0.113 0.000 1.139 80 T CB -0.701 68.222 68.868 0.092 0.000 0.867 80 T HN 0.414 nan 8.240 nan 0.000 0.454 81 R N 1.145 121.661 120.500 0.026 0.000 2.075 81 R HA 0.131 4.476 4.340 0.009 0.000 0.232 81 R C 2.748 179.069 176.300 0.034 0.000 1.126 81 R CA 1.234 57.418 56.100 0.139 0.000 0.963 81 R CB -0.747 29.659 30.300 0.176 0.000 0.858 81 R HN 0.492 nan 8.270 nan 0.000 0.435 82 A N -0.131 122.641 122.820 -0.081 0.000 1.930 82 A HA -0.129 4.196 4.320 0.009 0.000 0.217 82 A C 2.157 179.607 177.584 -0.225 0.000 1.175 82 A CA 1.755 53.705 52.037 -0.145 0.000 0.627 82 A CB -0.592 18.321 19.000 -0.144 0.000 0.815 82 A HN 0.438 nan 8.150 nan 0.000 0.443 83 S N -0.574 114.929 115.700 -0.328 0.000 2.355 83 S HA 0.009 4.484 4.470 0.009 0.000 0.222 83 S C 2.233 176.699 174.600 -0.223 0.000 1.031 83 S CA 1.396 59.427 58.200 -0.282 0.000 0.993 83 S CB -0.448 62.419 63.200 -0.555 0.000 0.859 83 S HN 0.778 nan 8.310 nan 0.000 0.453 84 A N 1.169 123.852 122.820 -0.229 0.000 1.883 84 A HA -0.166 4.160 4.320 0.009 0.000 0.217 84 A C 2.048 179.331 177.584 -0.502 0.000 1.186 84 A CA 1.954 53.796 52.037 -0.325 0.000 0.624 84 A CB -0.914 17.876 19.000 -0.350 0.000 0.822 84 A HN 0.751 nan 8.150 nan 0.000 0.444 85 E N -0.392 119.439 120.200 -0.615 0.000 2.110 85 E HA -0.164 4.192 4.350 0.009 0.000 0.193 85 E C 1.966 178.260 176.600 -0.511 0.000 0.988 85 E CA 0.979 56.812 56.400 -0.944 0.000 0.804 85 E CB -0.188 28.966 29.700 -0.910 0.000 0.745 85 E HN 0.587 nan 8.360 nan 0.000 0.458 86 L N 0.277 121.325 121.223 -0.291 0.000 2.017 86 L HA -0.147 4.199 4.340 0.009 0.000 0.208 86 L C 2.446 179.219 176.870 -0.162 0.000 1.073 86 L CA 1.542 56.298 54.840 -0.141 0.000 0.745 86 L CB -0.519 41.528 42.059 -0.020 0.000 0.894 86 L HN 0.251 nan 8.230 nan 0.000 0.432 87 A N -0.357 122.341 122.820 -0.203 0.000 1.855 87 A HA -0.189 4.137 4.320 0.009 0.000 0.215 87 A C 1.942 179.383 177.584 -0.238 0.000 1.191 87 A CA 1.348 53.263 52.037 -0.204 0.000 0.613 87 A CB -0.568 18.308 19.000 -0.205 0.000 0.829 87 A HN 0.391 nan 8.150 nan 0.000 0.442 88 L N -1.457 119.592 121.223 -0.289 0.000 2.270 88 L HA 0.284 4.630 4.340 0.009 0.000 0.210 88 L C 1.272 177.997 176.870 -0.242 0.000 1.104 88 L CA 1.242 55.922 54.840 -0.266 0.000 0.804 88 L CB -1.238 40.656 42.059 -0.276 0.000 0.937 88 L HN 0.742 nan 8.230 nan 0.000 0.450 89 G N -0.371 108.250 108.800 -0.297 0.000 2.788 89 G HA2 -0.132 3.834 3.960 0.009 0.000 0.686 89 G HA3 -0.132 3.834 3.960 0.009 0.000 0.686 89 G C 0.708 175.434 174.900 -0.289 0.000 1.147 89 G CA -0.048 44.913 45.100 -0.232 0.000 0.755 89 G HN 0.184 nan 8.290 nan 0.000 0.634 90 E N 1.069 121.123 120.200 -0.243 0.000 2.097 90 E HA -0.234 4.121 4.350 0.009 0.000 0.196 90 E C 1.469 178.104 176.600 0.058 0.000 1.000 90 E CA 1.726 58.030 56.400 -0.161 0.000 0.804 90 E CB -0.342 29.322 29.700 -0.061 0.000 0.740 90 E HN 0.865 nan 8.360 nan 0.000 0.454 91 N N 1.286 120.001 118.700 0.025 0.000 2.320 91 N HA 0.044 4.790 4.740 0.009 0.000 0.237 91 N C -0.041 175.498 175.510 0.049 0.000 1.129 91 N CA -0.116 52.971 53.050 0.062 0.000 0.854 91 N CB 0.512 39.021 38.487 0.036 0.000 1.083 91 N HN -0.094 nan 8.380 nan 0.000 0.504 92 S N 1.229 116.958 115.700 0.047 0.000 2.549 92 S HA -0.068 4.408 4.470 0.009 0.000 0.283 92 S C 1.335 175.976 174.600 0.068 0.000 1.320 92 S CA -0.442 57.770 58.200 0.021 0.000 1.058 92 S CB 1.196 64.387 63.200 -0.014 0.000 0.882 92 S HN 0.335 nan 8.310 nan 0.000 0.498 93 E N 4.562 124.777 120.200 0.026 0.000 2.085 93 E HA -0.174 4.182 4.350 0.009 0.000 0.194 93 E C 1.925 178.551 176.600 0.043 0.000 0.994 93 E CA 1.636 58.051 56.400 0.025 0.000 0.801 93 E CB -0.584 29.117 29.700 0.001 0.000 0.743 93 E HN 0.807 nan 8.360 nan 0.000 0.453 94 A N 0.388 123.236 122.820 0.046 0.000 1.933 94 A HA -0.152 4.173 4.320 0.009 0.000 0.218 94 A C 2.073 179.752 177.584 0.160 0.000 1.175 94 A CA 1.324 53.406 52.037 0.076 0.000 0.628 94 A CB -0.842 18.177 19.000 0.033 0.000 0.814 94 A HN 0.425 nan 8.150 nan 0.000 0.444 95 F N 0.764 120.682 119.950 -0.054 0.000 2.074 95 F HA -0.051 4.481 4.527 0.009 0.000 0.293 95 F C 2.159 178.004 175.800 0.075 0.000 1.116 95 F CA 1.932 59.877 58.000 -0.092 0.000 1.212 95 F CB -0.252 38.625 39.000 -0.204 0.000 0.998 95 F HN 0.080 nan 8.300 nan 0.000 0.471 96 K N 0.144 120.511 120.400 -0.055 0.000 2.103 96 K HA -0.143 4.183 4.320 0.009 0.000 0.207 96 K C 2.105 178.644 176.600 -0.102 0.000 1.048 96 K CA 1.688 57.898 56.287 -0.129 0.000 0.930 96 K CB -0.562 31.931 32.500 -0.010 0.000 0.716 96 K HN 0.415 nan 8.250 nan 0.000 0.444 97 S N -0.230 115.449 115.700 -0.035 0.000 2.489 97 S HA 0.050 4.526 4.470 0.009 0.000 0.228 97 S C 1.395 175.962 174.600 -0.055 0.000 0.995 97 S CA 0.454 58.633 58.200 -0.035 0.000 0.934 97 S CB -0.036 63.158 63.200 -0.010 0.000 0.771 97 S HN 0.437 nan 8.310 nan 0.000 0.522 98 G N 2.898 111.681 108.800 -0.028 0.000 2.225 98 G HA2 -0.317 3.648 3.960 0.009 0.000 0.264 98 G HA3 -0.317 3.648 3.960 0.009 0.000 0.264 98 G C 0.353 175.152 174.900 -0.170 0.000 1.060 98 G CA 0.184 45.207 45.100 -0.129 0.000 0.833 98 G HN 0.841 nan 8.290 nan 0.000 0.498 99 R N -0.796 119.702 120.500 -0.004 0.000 2.721 99 R HA 0.496 4.841 4.340 0.009 0.000 0.296 99 R C 0.411 176.727 176.300 0.027 0.000 1.174 99 R CA -0.196 55.891 56.100 -0.021 0.000 1.129 99 R CB -0.117 30.189 30.300 0.009 0.000 1.316 99 R HN 0.831 nan 8.270 nan 0.000 0.571 100 Y N -2.257 118.005 120.300 -0.062 0.000 2.570 100 Y HA 0.739 5.295 4.550 0.009 0.000 0.345 100 Y C -1.187 174.662 175.900 -0.086 0.000 1.014 100 Y CA -1.681 56.377 58.100 -0.071 0.000 1.063 100 Y CB 1.663 40.102 38.460 -0.035 0.000 1.272 100 Y HN -0.207 nan 8.280 nan 0.000 0.477 101 V N 2.005 121.879 119.914 -0.067 0.000 2.569 101 V HA 0.506 4.632 4.120 0.009 0.000 0.301 101 V C -0.870 175.209 176.094 -0.025 0.000 1.044 101 V CA -0.613 61.605 62.300 -0.137 0.000 0.874 101 V CB 1.466 33.187 31.823 -0.169 0.000 1.002 101 V HN 0.951 nan 8.190 nan 0.000 0.424 102 T N 4.121 118.705 114.554 0.050 0.000 2.840 102 T HA 0.633 4.989 4.350 0.009 0.000 0.287 102 T C -0.620 174.129 174.700 0.082 0.000 0.991 102 T CA -0.408 61.738 62.100 0.076 0.000 0.964 102 T CB 1.835 70.791 68.868 0.147 0.000 0.954 102 T HN 0.363 nan 8.240 nan 0.000 0.438 103 V N 3.592 123.577 119.914 0.118 0.000 2.555 103 V HA 0.410 4.536 4.120 0.009 0.000 0.302 103 V C 0.109 176.352 176.094 0.247 0.000 1.038 103 V CA -0.891 61.511 62.300 0.170 0.000 0.887 103 V CB 1.975 33.900 31.823 0.170 0.000 0.991 103 V HN 0.850 nan 8.190 nan 0.000 0.434 104 Q N 2.343 122.310 119.800 0.278 0.000 2.311 104 Q HA 0.493 4.838 4.340 0.009 0.000 0.272 104 Q C 0.095 176.253 176.000 0.264 0.000 1.012 104 Q CA 0.251 56.261 55.803 0.345 0.000 0.891 104 Q CB 1.076 29.974 28.738 0.268 0.000 1.201 104 Q HN 0.934 nan 8.270 nan 0.000 0.391 105 G N 2.918 111.862 108.800 0.241 0.000 2.714 105 G HA2 0.480 4.446 3.960 0.009 0.000 0.292 105 G HA3 0.480 4.446 3.960 0.009 0.000 0.292 105 G C -0.720 174.202 174.900 0.036 0.000 1.308 105 G CA -0.944 44.254 45.100 0.163 0.000 0.964 105 G HN 0.739 nan 8.290 nan 0.000 0.484 106 I N 2.146 122.671 120.570 -0.075 0.000 2.352 106 I HA 0.187 4.362 4.170 0.009 0.000 0.303 106 I C 1.041 177.141 176.117 -0.029 0.000 1.194 106 I CA 0.426 61.650 61.300 -0.128 0.000 1.518 106 I CB -0.603 37.239 38.000 -0.264 0.000 1.489 106 I HN 0.605 nan 8.210 nan 0.000 0.702 107 S N 3.720 119.426 115.700 0.010 0.000 3.443 107 S HA -0.205 4.270 4.470 0.009 0.000 0.635 107 S C 1.504 176.146 174.600 0.070 0.000 2.555 107 S CA 0.690 58.916 58.200 0.043 0.000 2.778 107 S CB -1.046 62.162 63.200 0.013 0.000 0.331 107 S HN 0.845 nan 8.310 nan 0.000 1.765 108 G N -0.077 108.749 108.800 0.043 0.000 2.414 108 G HA2 -0.086 3.880 3.960 0.009 0.000 0.215 108 G HA3 -0.086 3.880 3.960 0.009 0.000 0.215 108 G C 1.452 176.417 174.900 0.107 0.000 1.188 108 G CA 1.775 46.901 45.100 0.044 0.000 0.783 108 G HN 0.914 nan 8.290 nan 0.000 0.537 109 T N 1.153 115.790 114.554 0.138 0.000 2.652 109 T HA -0.094 4.261 4.350 0.009 0.000 0.267 109 T C 2.483 177.234 174.700 0.085 0.000 1.039 109 T CA 1.607 63.816 62.100 0.181 0.000 1.153 109 T CB -0.765 68.225 68.868 0.203 0.000 0.863 109 T HN 0.357 nan 8.240 nan 0.000 0.428 110 G N 0.805 109.634 108.800 0.049 0.000 2.432 110 G HA2 -0.167 3.799 3.960 0.009 0.000 0.219 110 G HA3 -0.167 3.799 3.960 0.009 0.000 0.219 110 G C 1.865 176.797 174.900 0.054 0.000 1.135 110 G CA 1.010 46.124 45.100 0.024 0.000 0.767 110 G HN 0.497 nan 8.290 nan 0.000 0.550 111 S N 0.288 116.044 115.700 0.093 0.000 2.356 111 S HA -0.051 4.424 4.470 0.009 0.000 0.223 111 S C 2.218 176.866 174.600 0.080 0.000 1.032 111 S CA 0.580 58.866 58.200 0.144 0.000 1.005 111 S CB -0.216 63.125 63.200 0.235 0.000 0.867 111 S HN 0.150 nan 8.310 nan 0.000 0.449 112 L N 1.661 122.950 121.223 0.109 0.000 2.012 112 L HA -0.014 4.332 4.340 0.009 0.000 0.210 112 L C 2.485 179.297 176.870 -0.097 0.000 1.073 112 L CA 1.670 56.556 54.840 0.076 0.000 0.748 112 L CB -1.130 40.959 42.059 0.050 0.000 0.891 112 L HN 0.166 nan 8.230 nan 0.000 0.431 113 R N -0.146 120.290 120.500 -0.107 0.000 2.075 113 R HA -0.116 4.230 4.340 0.009 0.000 0.232 113 R C 2.291 178.527 176.300 -0.107 0.000 1.126 113 R CA 1.815 57.835 56.100 -0.132 0.000 0.963 113 R CB -0.953 29.302 30.300 -0.075 0.000 0.858 113 R HN 0.343 nan 8.270 nan 0.000 0.435 114 V N -0.810 119.041 119.914 -0.105 0.000 2.490 114 V HA 0.005 4.131 4.120 0.009 0.000 0.250 114 V C 1.889 177.797 176.094 -0.310 0.000 1.061 114 V CA 2.148 64.377 62.300 -0.117 0.000 1.064 114 V CB -1.235 30.575 31.823 -0.022 0.000 0.670 114 V HN 0.329 nan 8.190 nan 0.000 0.461 115 G N 0.129 108.499 108.800 -0.718 0.000 2.459 115 G HA2 -0.218 3.748 3.960 0.009 0.000 0.217 115 G HA3 -0.218 3.748 3.960 0.009 0.000 0.217 115 G C 1.819 176.702 174.900 -0.029 0.000 1.183 115 G CA 1.554 46.050 45.100 -1.005 0.000 0.776 115 G HN 0.963 nan 8.290 nan 0.000 0.552 116 A N 1.351 124.212 122.820 0.068 0.000 1.892 116 A HA -0.179 4.146 4.320 0.009 0.000 0.218 116 A C 2.284 179.948 177.584 0.133 0.000 1.188 116 A CA 2.258 54.388 52.037 0.155 0.000 0.631 116 A CB -0.590 18.317 19.000 -0.155 0.000 0.822 116 A HN 0.383 nan 8.150 nan 0.000 0.447 117 N N -1.221 117.516 118.700 0.062 0.000 2.244 117 N HA -0.100 4.645 4.740 0.009 0.000 0.183 117 N C 1.327 176.923 175.510 0.143 0.000 1.016 117 N CA 1.360 54.455 53.050 0.075 0.000 0.866 117 N CB -0.600 37.917 38.487 0.050 0.000 0.980 117 N HN 0.562 nan 8.380 nan 0.000 0.430 118 F N 1.001 120.998 119.950 0.079 0.000 2.134 118 F HA -0.076 4.457 4.527 0.009 0.000 0.299 118 F C 1.778 177.757 175.800 0.299 0.000 1.097 118 F CA 0.872 59.011 58.000 0.232 0.000 1.264 118 F CB -0.221 38.906 39.000 0.212 0.000 1.001 118 F HN -0.090 nan 8.300 nan 0.000 0.479 119 L N 0.539 121.855 121.223 0.154 0.000 2.056 119 L HA -0.191 4.154 4.340 0.009 0.000 0.207 119 L C 2.597 179.517 176.870 0.082 0.000 1.078 119 L CA 1.667 56.583 54.840 0.127 0.000 0.749 119 L CB -1.446 40.741 42.059 0.213 0.000 0.901 119 L HN 0.277 nan 8.230 nan 0.000 0.433 120 Q N 0.036 119.875 119.800 0.065 0.000 2.096 120 Q HA -0.256 4.089 4.340 0.009 0.000 0.204 120 Q C 2.446 178.377 176.000 -0.115 0.000 0.982 120 Q CA 1.883 57.693 55.803 0.012 0.000 0.850 120 Q CB -0.105 28.645 28.738 0.020 0.000 0.901 120 Q HN 0.451 nan 8.270 nan 0.000 0.422 121 R N -1.470 118.892 120.500 -0.231 0.000 2.073 121 R HA -0.059 4.287 4.340 0.009 0.000 0.229 121 R C 1.612 177.400 176.300 -0.853 0.000 1.120 121 R CA 1.396 57.160 56.100 -0.559 0.000 0.967 121 R CB 0.014 29.872 30.300 -0.736 0.000 0.862 121 R HN 0.218 nan 8.270 nan 0.000 0.436 122 F N -1.803 117.965 119.950 -0.304 0.000 2.727 122 F HA 0.209 4.741 4.527 0.009 0.000 0.302 122 F C 0.255 175.915 175.800 -0.233 0.000 1.107 122 F CA -0.545 57.260 58.000 -0.324 0.000 1.277 122 F CB 0.275 38.937 39.000 -0.564 0.000 1.079 122 F HN -0.135 nan 8.300 nan 0.000 0.594 123 F N 3.706 123.564 119.950 -0.154 0.000 2.619 123 F HA 0.158 4.691 4.527 0.009 0.000 0.350 123 F C 1.691 177.326 175.800 -0.274 0.000 1.259 123 F CA -0.904 57.027 58.000 -0.115 0.000 1.204 123 F CB -0.250 38.783 39.000 0.054 0.000 1.556 123 F HN 0.003 nan 8.300 nan 0.000 0.650 124 K N 1.117 121.031 120.400 -0.810 0.000 2.283 124 K HA -0.167 4.159 4.320 0.009 0.000 0.202 124 K C 1.281 177.440 176.600 -0.735 0.000 1.048 124 K CA 1.452 57.307 56.287 -0.720 0.000 0.948 124 K CB -0.499 31.583 32.500 -0.696 0.000 0.742 124 K HN 0.379 nan 8.250 nan 0.000 0.458 125 F N 1.290 120.940 119.950 -0.500 0.000 2.269 125 F HA 0.017 4.550 4.527 0.010 0.000 0.301 125 F C 1.418 177.152 175.800 -0.109 0.000 1.082 125 F CA 0.378 58.155 58.000 -0.372 0.000 1.360 125 F CB -0.394 38.280 39.000 -0.544 0.000 1.041 125 F HN 0.134 nan 8.300 nan 0.000 0.512 134 Y N 6.784 127.036 120.300 -0.080 0.000 2.385 134 Y HA 0.747 5.303 4.550 0.010 0.000 0.341 134 Y C 0.063 176.006 175.900 0.071 0.000 0.965 134 Y CA -0.620 57.512 58.100 0.054 0.000 1.180 134 Y CB 1.591 40.165 38.460 0.190 0.000 1.139 134 Y HN 0.567 nan 8.280 nan 0.000 0.502 135 L N 6.875 128.110 121.223 0.021 0.000 2.344 135 L HA 0.566 4.912 4.340 0.009 0.000 0.272 135 L C -2.094 174.519 176.870 -0.428 0.000 1.035 135 L CA -2.699 52.082 54.840 -0.098 0.000 0.807 135 L CB 0.818 42.827 42.059 -0.082 0.000 1.237 135 L HN 0.380 nan 8.230 nan 0.000 0.442 136 P HA 0.121 nan 4.420 nan 0.000 0.274 136 P C -1.247 175.831 177.300 -0.370 0.000 1.246 136 P CA -0.529 61.957 63.100 -1.022 0.000 0.795 136 P CB 0.692 31.916 31.700 -0.795 0.000 1.006 137 K N 2.089 122.366 120.400 -0.204 0.000 2.334 137 K HA 0.398 4.724 4.320 0.009 0.000 0.265 137 K C -2.030 174.631 176.600 0.101 0.000 1.039 137 K CA -1.721 54.558 56.287 -0.014 0.000 0.920 137 K CB 1.176 33.691 32.500 0.024 0.000 1.160 137 K HN 0.421 nan 8.250 nan 0.000 0.451 138 P HA 0.303 nan 4.420 nan 0.000 0.289 138 P C -0.792 176.557 177.300 0.083 0.000 1.300 138 P CA -0.680 62.448 63.100 0.047 0.000 0.828 138 P CB 1.791 33.504 31.700 0.022 0.000 1.235 139 S N -1.634 114.122 115.700 0.093 0.000 2.697 139 S HA 0.485 4.961 4.470 0.009 0.000 0.289 139 S C -1.530 173.179 174.600 0.182 0.000 1.149 139 S CA -0.670 57.650 58.200 0.200 0.000 0.850 139 S CB 0.205 63.649 63.200 0.407 0.000 1.151 139 S HN 0.457 nan 8.310 nan 0.000 0.491 140 W N 2.838 124.117 121.300 -0.034 0.000 2.314 140 W HA 0.308 4.974 4.660 0.009 0.000 0.339 140 W C 1.282 177.692 176.519 -0.182 0.000 1.293 140 W CA 0.389 57.592 57.345 -0.236 0.000 1.288 140 W CB -0.248 28.930 29.460 -0.469 0.000 1.186 140 W HN 0.822 nan 8.180 nan 0.000 0.566 141 G N 3.768 112.384 108.800 -0.306 0.000 2.476 141 G HA2 -0.437 3.529 3.960 0.009 0.000 0.218 141 G HA3 -0.437 3.529 3.960 0.009 0.000 0.218 141 G C 1.401 175.960 174.900 -0.567 0.000 1.164 141 G CA 1.363 46.252 45.100 -0.352 0.000 0.768 141 G HN 0.609 nan 8.290 nan 0.000 0.560 142 N N 0.180 118.175 118.700 -1.175 0.000 2.364 142 N HA -0.060 4.685 4.740 0.009 0.000 0.183 142 N C 1.807 176.874 175.510 -0.738 0.000 1.022 142 N CA 0.895 53.273 53.050 -1.119 0.000 0.883 142 N CB -0.421 37.085 38.487 -1.635 0.000 0.965 142 N HN 0.653 nan 8.380 nan 0.000 0.438 143 H N -1.563 117.195 119.070 -0.520 0.000 2.390 143 H HA -0.096 4.465 4.556 0.009 0.000 0.298 143 H C 1.615 176.955 175.328 0.020 0.000 1.106 143 H CA 1.746 57.738 56.048 -0.093 0.000 1.297 143 H CB 0.057 29.904 29.762 0.143 0.000 1.375 143 H HN 0.214 nan 8.280 nan 0.000 0.509 144 T N 1.273 115.861 114.554 0.057 0.000 2.643 144 T HA -0.111 4.245 4.350 0.009 0.000 0.264 144 T C -0.615 174.101 174.700 0.026 0.000 1.045 144 T CA 1.644 63.781 62.100 0.062 0.000 1.155 144 T CB -0.968 67.901 68.868 0.001 0.000 0.863 144 T HN 0.421 nan 8.240 nan 0.000 0.420 145 P HA 0.027 nan 4.420 nan 0.000 0.218 145 P C 1.599 178.846 177.300 -0.089 0.000 1.149 145 P CA 0.944 64.000 63.100 -0.074 0.000 0.817 145 P CB -0.282 31.352 31.700 -0.110 0.000 0.785 146 I N -1.179 119.297 120.570 -0.157 0.000 2.091 146 I HA -0.289 3.887 4.170 0.009 0.000 0.239 146 I C 2.421 178.377 176.117 -0.268 0.000 1.061 146 I CA 1.867 63.006 61.300 -0.268 0.000 1.317 146 I CB -0.815 36.925 38.000 -0.434 0.000 1.031 146 I HN -0.162 nan 8.210 nan 0.000 0.401 147 F N 0.157 120.089 119.950 -0.030 0.000 2.206 147 F HA -0.080 4.453 4.527 0.010 0.000 0.298 147 F C 2.697 178.487 175.800 -0.016 0.000 1.090 147 F CA 1.033 59.023 58.000 -0.017 0.000 1.323 147 F CB -0.558 38.427 39.000 -0.025 0.000 1.028 147 F HN -0.091 nan 8.300 nan 0.000 0.492 148 R N 0.653 121.235 120.500 0.138 0.000 2.073 148 R HA -0.164 4.182 4.340 0.009 0.000 0.234 148 R C 1.606 177.926 176.300 0.034 0.000 1.134 148 R CA 2.039 58.180 56.100 0.068 0.000 0.952 148 R CB -0.406 29.915 30.300 0.034 0.000 0.850 148 R HN 0.131 nan 8.270 nan 0.000 0.433 149 D N 0.046 120.448 120.400 0.003 0.000 2.219 149 D HA -0.079 4.567 4.640 0.009 0.000 0.205 149 D C 1.516 177.814 176.300 -0.004 0.000 0.970 149 D CA 1.189 55.183 54.000 -0.011 0.000 0.851 149 D CB -0.069 40.712 40.800 -0.032 0.000 0.943 149 D HN 0.362 nan 8.370 nan 0.000 0.488 150 A N -0.355 122.467 122.820 0.002 0.000 2.066 150 A HA 0.289 4.615 4.320 0.009 0.000 0.218 150 A C 1.885 179.490 177.584 0.036 0.000 1.157 150 A CA 1.648 53.694 52.037 0.014 0.000 0.670 150 A CB -0.125 18.887 19.000 0.022 0.000 0.804 150 A HN 0.304 nan 8.150 nan 0.000 0.453 151 G N -2.867 105.962 108.800 0.048 0.000 2.175 151 G HA2 -0.081 3.884 3.960 0.009 0.000 0.182 151 G HA3 -0.081 3.884 3.960 0.009 0.000 0.182 151 G C -0.125 174.810 174.900 0.059 0.000 1.003 151 G CA 0.076 45.200 45.100 0.039 0.000 0.666 151 G HN 0.243 nan 8.290 nan 0.000 0.506 155 L N 2.083 123.247 121.223 -0.098 0.000 2.312 155 L HA 0.546 4.892 4.340 0.009 0.000 0.281 155 L C 0.324 177.055 176.870 -0.231 0.000 1.070 155 L CA 0.110 54.856 54.840 -0.157 0.000 0.805 155 L CB 1.065 43.077 42.059 -0.079 0.000 1.174 155 L HN 0.602 nan 8.230 nan 0.000 0.434 156 Q N 1.567 121.145 119.800 -0.371 0.000 2.615 156 Q HA 0.871 5.217 4.340 0.009 0.000 0.298 156 Q C -1.229 174.592 176.000 -0.300 0.000 1.023 156 Q CA -0.823 54.679 55.803 -0.502 0.000 0.768 156 Q CB 2.686 30.659 28.738 -1.276 0.000 1.500 156 Q HN 0.670 nan 8.270 nan 0.000 0.441 157 A N 0.371 123.135 122.820 -0.093 0.000 2.566 157 A HA 0.828 5.154 4.320 0.009 0.000 0.292 157 A C -1.981 175.781 177.584 0.297 0.000 1.112 157 A CA -0.660 51.417 52.037 0.067 0.000 0.707 157 A CB 1.448 20.441 19.000 -0.012 0.000 1.302 157 A HN 0.662 nan 8.150 nan 0.000 0.409 158 Y N -0.830 119.586 120.300 0.193 0.000 2.442 158 Y HA 0.790 5.345 4.550 0.009 0.000 0.344 158 Y C -0.044 175.939 175.900 0.137 0.000 0.976 158 Y CA -1.139 57.056 58.100 0.159 0.000 1.040 158 Y CB 1.114 39.652 38.460 0.131 0.000 1.228 158 Y HN 0.709 nan 8.280 nan 0.000 0.451 159 R N 1.984 122.616 120.500 0.219 0.000 2.640 159 R HA 0.058 4.404 4.340 0.009 0.000 0.270 159 R C -0.821 175.613 176.300 0.222 0.000 1.024 159 R CA 0.654 56.837 56.100 0.140 0.000 1.085 159 R CB 0.269 30.617 30.300 0.081 0.000 0.963 159 R HN 0.953 nan 8.270 nan 0.000 0.426 160 Y N 2.022 122.321 120.300 -0.001 0.000 3.260 160 Y HA 0.105 4.661 4.550 0.010 0.000 0.202 160 Y C -0.791 175.094 175.900 -0.026 0.000 0.962 160 Y CA -0.211 57.879 58.100 -0.016 0.000 1.582 160 Y CB 0.222 38.595 38.460 -0.145 0.000 1.478 160 Y HN 0.549 nan 8.280 nan 0.000 0.384 161 Y N 3.039 123.267 120.300 -0.119 0.000 2.313 161 Y HA 0.377 4.933 4.550 0.010 0.000 0.332 161 Y C -0.713 175.132 175.900 -0.093 0.000 1.071 161 Y CA -0.940 57.063 58.100 -0.162 0.000 1.169 161 Y CB 0.628 39.032 38.460 -0.093 0.000 1.192 161 Y HN 0.113 nan 8.280 nan 0.000 0.487 162 D N 8.475 128.405 120.400 -0.784 0.000 2.443 162 D HA 0.271 4.917 4.640 0.009 0.000 0.221 162 D C -2.133 173.657 176.300 -0.850 0.000 1.097 162 D CA -2.403 51.242 54.000 -0.592 0.000 0.865 162 D CB 1.891 42.467 40.800 -0.374 0.000 1.034 162 D HN 0.358 nan 8.370 nan 0.000 0.511 163 P HA -0.071 nan 4.420 nan 0.000 0.219 163 P C 1.044 178.236 177.300 -0.180 0.000 1.150 163 P CA 1.038 64.001 63.100 -0.227 0.000 0.814 163 P CB 0.447 32.151 31.700 0.006 0.000 0.787 164 K N -0.777 119.515 120.400 -0.179 0.000 2.097 164 K HA -0.085 4.240 4.320 0.009 0.000 0.206 164 K C 1.725 178.226 176.600 -0.164 0.000 1.049 164 K CA 2.063 58.267 56.287 -0.139 0.000 0.933 164 K CB -0.701 31.732 32.500 -0.111 0.000 0.717 164 K HN 0.308 nan 8.250 nan 0.000 0.442 165 T N -3.518 110.910 114.554 -0.210 0.000 3.040 165 T HA 0.111 4.466 4.350 0.009 0.000 0.266 165 T C 0.732 175.293 174.700 -0.232 0.000 1.005 165 T CA -0.178 61.804 62.100 -0.196 0.000 0.906 165 T CB -0.447 68.327 68.868 -0.156 0.000 1.082 165 T HN 0.246 nan 8.240 nan 0.000 0.531 166 C N 2.787 121.904 119.300 -0.304 0.000 4.268 166 C HA -0.075 4.391 4.460 0.009 0.000 0.299 166 C C 1.092 176.042 174.990 -0.066 0.000 1.429 166 C CA 0.439 59.344 59.018 -0.187 0.000 2.018 166 C CB -3.254 24.390 27.740 -0.161 0.000 1.277 166 C HN 1.034 nan 8.230 nan 0.000 0.767 167 S N -1.657 113.890 115.700 -0.256 0.000 2.998 167 S HA 0.787 5.263 4.470 0.009 0.000 0.323 167 S C -0.562 173.887 174.600 -0.252 0.000 1.141 167 S CA -1.018 57.106 58.200 -0.127 0.000 0.873 167 S CB 0.989 64.139 63.200 -0.084 0.000 1.315 167 S HN 0.439 nan 8.310 nan 0.000 0.637 168 L N 1.717 122.807 121.223 -0.222 0.000 2.380 168 L HA 0.311 4.657 4.340 0.009 0.000 0.273 168 L C -0.560 176.175 176.870 -0.225 0.000 1.138 168 L CA 0.101 54.750 54.840 -0.318 0.000 0.832 168 L CB 0.719 42.616 42.059 -0.270 0.000 1.124 168 L HN 0.838 nan 8.230 nan 0.000 0.454 169 D N 3.896 124.152 120.400 -0.241 0.000 2.563 169 D HA -0.036 4.610 4.640 0.009 0.000 0.222 169 D C 0.791 177.047 176.300 -0.073 0.000 1.145 169 D CA -0.220 53.698 54.000 -0.136 0.000 1.001 169 D CB 0.090 40.814 40.800 -0.127 0.000 1.049 169 D HN 0.420 nan 8.370 nan 0.000 0.515 170 F N 1.992 121.844 119.950 -0.163 0.000 2.095 170 F HA -0.206 4.326 4.527 0.009 0.000 0.298 170 F C 1.956 177.711 175.800 -0.074 0.000 1.104 170 F CA 1.512 59.436 58.000 -0.127 0.000 1.232 170 F CB -0.396 38.532 39.000 -0.119 0.000 0.987 170 F HN 0.183 nan 8.300 nan 0.000 0.475 171 T N -0.207 114.258 114.554 -0.149 0.000 2.684 171 T HA -0.149 4.207 4.350 0.009 0.000 0.267 171 T C 2.178 176.756 174.700 -0.203 0.000 1.036 171 T CA 1.580 63.557 62.100 -0.204 0.000 1.148 171 T CB -1.286 67.539 68.868 -0.070 0.000 0.863 171 T HN 0.453 nan 8.240 nan 0.000 0.436 172 G N 1.003 109.727 108.800 -0.126 0.000 2.422 172 G HA2 -0.020 3.946 3.960 0.009 0.000 0.218 172 G HA3 -0.020 3.946 3.960 0.009 0.000 0.218 172 G C 1.834 176.695 174.900 -0.065 0.000 1.146 172 G CA 0.926 45.982 45.100 -0.074 0.000 0.769 172 G HN 0.587 nan 8.290 nan 0.000 0.547 173 A N 0.851 123.616 122.820 -0.092 0.000 1.865 173 A HA -0.029 4.297 4.320 0.009 0.000 0.217 173 A C 2.453 179.936 177.584 -0.169 0.000 1.191 173 A CA 2.113 54.133 52.037 -0.029 0.000 0.623 173 A CB -0.386 18.619 19.000 0.008 0.000 0.826 173 A HN 0.283 nan 8.150 nan 0.000 0.444 174 M N -0.287 119.093 119.600 -0.367 0.000 2.108 174 M HA -0.159 4.327 4.480 0.009 0.000 0.261 174 M C 1.924 178.101 176.300 -0.205 0.000 1.066 174 M CA 1.595 56.677 55.300 -0.364 0.000 1.107 174 M CB -1.538 30.726 32.600 -0.561 0.000 1.356 174 M HN 0.547 nan 8.290 nan 0.000 0.406 175 E N 0.095 120.197 120.200 -0.163 0.000 2.072 175 E HA -0.183 4.173 4.350 0.009 0.000 0.191 175 E C 1.609 178.169 176.600 -0.066 0.000 0.985 175 E CA 1.057 57.400 56.400 -0.095 0.000 0.801 175 E CB -0.056 29.604 29.700 -0.067 0.000 0.750 175 E HN 0.471 nan 8.360 nan 0.000 0.452 176 D N 0.735 121.108 120.400 -0.045 0.000 2.117 176 D HA -0.091 4.554 4.640 0.009 0.000 0.198 176 D C 1.970 178.225 176.300 -0.075 0.000 0.982 176 D CA 0.794 54.792 54.000 -0.004 0.000 0.828 176 D CB -0.107 40.753 40.800 0.099 0.000 0.967 176 D HN 0.174 nan 8.370 nan 0.000 0.464 177 I N 0.625 121.114 120.570 -0.135 0.000 2.394 177 I HA -0.193 3.983 4.170 0.009 0.000 0.251 177 I C 2.145 178.168 176.117 -0.156 0.000 1.136 177 I CA 0.614 61.791 61.300 -0.204 0.000 1.425 177 I CB -0.096 37.760 38.000 -0.240 0.000 1.079 177 I HN -0.129 nan 8.210 nan 0.000 0.425 178 S N 0.550 116.180 115.700 -0.116 0.000 2.399 178 S HA -0.136 4.340 4.470 0.009 0.000 0.231 178 S C 1.790 176.347 174.600 -0.072 0.000 1.022 178 S CA 1.217 59.367 58.200 -0.084 0.000 0.983 178 S CB -0.130 63.027 63.200 -0.072 0.000 0.803 178 S HN 0.413 nan 8.310 nan 0.000 0.480 179 K N 0.337 120.693 120.400 -0.074 0.000 2.404 179 K HA 0.257 4.583 4.320 0.009 0.000 0.194 179 K C -0.031 176.522 176.600 -0.079 0.000 1.023 179 K CA 0.011 56.266 56.287 -0.053 0.000 1.094 179 K CB 0.174 32.660 32.500 -0.023 0.000 0.841 179 K HN 0.347 nan 8.250 nan 0.000 0.523 180 I N 3.439 123.910 120.570 -0.166 0.000 2.556 180 I HA 0.040 4.215 4.170 0.009 0.000 0.284 180 I C -2.149 173.890 176.117 -0.130 0.000 1.114 180 I CA -2.212 58.920 61.300 -0.280 0.000 1.418 180 I CB 0.466 38.129 38.000 -0.563 0.000 1.394 180 I HN -0.194 nan 8.210 nan 0.000 0.552 181 P HA -0.036 nan 4.420 nan 0.000 0.266 181 P C -0.688 176.624 177.300 0.020 0.000 1.186 181 P CA 0.088 63.202 63.100 0.023 0.000 0.767 181 P CB 0.339 32.093 31.700 0.090 0.000 0.820 182 E N 2.279 122.495 120.200 0.027 0.000 2.392 182 E HA -0.003 4.353 4.350 0.009 0.000 0.264 182 E C 0.167 176.814 176.600 0.078 0.000 1.024 182 E CA 0.007 56.425 56.400 0.030 0.000 0.903 182 E CB 0.058 29.764 29.700 0.011 0.000 0.963 182 E HN 0.322 nan 8.360 nan 0.000 0.432 183 K N 0.324 120.783 120.400 0.097 0.000 3.251 183 K HA -0.131 4.195 4.320 0.009 0.000 0.282 183 K C -0.554 176.277 176.600 0.384 0.000 1.201 183 K CA 0.057 56.463 56.287 0.197 0.000 0.827 183 K CB -1.357 31.193 32.500 0.084 0.000 1.286 183 K HN 0.351 nan 8.250 nan 0.000 0.503 184 S N 0.100 115.964 115.700 0.273 0.000 2.693 184 S HA 0.593 5.069 4.470 0.009 0.000 0.276 184 S C 0.408 175.146 174.600 0.229 0.000 1.192 184 S CA -0.710 57.667 58.200 0.295 0.000 0.994 184 S CB 1.030 64.353 63.200 0.205 0.000 1.012 184 S HN 0.234 nan 8.310 nan 0.000 0.550 185 I N 1.732 122.410 120.570 0.180 0.000 2.392 185 I HA 0.491 4.667 4.170 0.009 0.000 0.295 185 I C -0.349 175.827 176.117 0.099 0.000 0.985 185 I CA -0.161 61.160 61.300 0.035 0.000 1.221 185 I CB 1.078 39.026 38.000 -0.088 0.000 1.366 185 I HN 0.432 nan 8.210 nan 0.000 0.467 186 I N 6.781 127.390 120.570 0.065 0.000 2.465 186 I HA 0.431 4.607 4.170 0.009 0.000 0.291 186 I C -1.322 174.820 176.117 0.041 0.000 1.014 186 I CA -0.898 60.447 61.300 0.074 0.000 1.093 186 I CB 1.831 39.823 38.000 -0.013 0.000 1.267 186 I HN 0.515 nan 8.210 nan 0.000 0.431 187 L N 7.959 129.209 121.223 0.045 0.000 2.275 187 L HA 0.499 4.844 4.340 0.009 0.000 0.288 187 L C -1.569 175.320 176.870 0.031 0.000 1.046 187 L CA -0.468 54.337 54.840 -0.059 0.000 0.805 187 L CB 0.928 42.833 42.059 -0.257 0.000 1.193 187 L HN 0.492 nan 8.230 nan 0.000 0.426 188 L N 5.149 126.297 121.223 -0.126 0.000 2.365 188 L HA 0.431 4.777 4.340 0.009 0.000 0.273 188 L C -0.296 176.643 176.870 0.114 0.000 1.000 188 L CA -0.416 54.402 54.840 -0.036 0.000 0.819 188 L CB 1.706 43.475 42.059 -0.483 0.000 1.284 188 L HN 0.594 nan 8.230 nan 0.000 0.418 189 H N 2.816 122.009 119.070 0.205 0.000 2.800 189 H HA 0.205 4.766 4.556 0.010 0.000 0.291 189 H C 0.806 176.439 175.328 0.508 0.000 1.076 189 H CA -0.014 56.223 56.048 0.315 0.000 1.452 189 H CB 1.440 31.389 29.762 0.311 0.000 1.461 189 H HN 0.815 nan 8.280 nan 0.000 0.488 190 A N 3.866 127.039 122.820 0.588 0.000 1.978 190 A HA -0.102 4.224 4.320 0.009 0.000 0.220 190 A C 1.131 179.002 177.584 0.477 0.000 1.170 190 A CA 1.424 53.757 52.037 0.494 0.000 0.636 190 A CB -0.369 18.765 19.000 0.224 0.000 0.810 190 A HN 0.850 nan 8.150 nan 0.000 0.448 191 C N -6.519 113.073 119.300 0.487 0.000 3.253 191 C HA 0.675 5.141 4.460 0.009 0.000 0.342 191 C C 0.401 175.647 174.990 0.427 0.000 1.306 191 C CA -0.803 58.483 59.018 0.448 0.000 1.207 191 C CB 0.762 28.700 27.740 0.330 0.000 1.479 191 C HN 2.202 nan 8.230 nan 0.000 0.469 192 A N 1.420 124.436 122.820 0.326 0.000 2.136 192 A HA -0.101 4.225 4.320 0.009 0.000 0.274 192 A C 0.295 178.031 177.584 0.253 0.000 1.388 192 A CA 1.332 53.490 52.037 0.202 0.000 0.741 192 A CB -1.981 17.055 19.000 0.059 0.000 1.173 192 A HN 2.098 nan 8.150 nan 0.000 0.329 193 H N 1.060 120.246 119.070 0.195 0.000 3.094 193 H HA 0.139 4.701 4.556 0.010 0.000 0.320 193 H C 0.207 175.572 175.328 0.061 0.000 1.000 193 H CA 1.244 57.338 56.048 0.077 0.000 1.413 193 H CB 0.423 30.176 29.762 -0.015 0.000 1.405 193 H HN 0.674 nan 8.280 nan 0.000 0.586 194 N N 6.545 125.006 118.700 -0.399 0.000 2.417 194 N HA 0.158 4.904 4.740 0.009 0.000 0.274 194 N C -2.204 173.037 175.510 -0.448 0.000 0.987 194 N CA -2.252 50.662 53.050 -0.226 0.000 0.912 194 N CB 1.615 40.099 38.487 -0.005 0.000 1.177 194 N HN 0.423 nan 8.380 nan 0.000 0.490 195 P HA 0.122 nan 4.420 nan 0.000 0.266 195 P C 0.588 177.829 177.300 -0.098 0.000 1.381 195 P CA 0.235 63.243 63.100 -0.153 0.000 0.940 195 P CB 0.233 31.926 31.700 -0.012 0.000 1.435 196 T N -4.954 109.473 114.554 -0.210 0.000 3.035 196 T HA 0.245 4.600 4.350 0.009 0.000 0.259 196 T C 1.668 176.432 174.700 0.106 0.000 1.078 196 T CA 1.163 63.078 62.100 -0.307 0.000 1.132 196 T CB -0.911 67.570 68.868 -0.645 0.000 0.900 196 T HN 0.158 nan 8.240 nan 0.000 0.480 197 G N 1.023 109.940 108.800 0.195 0.000 2.179 197 G HA2 -0.231 3.734 3.960 0.009 0.000 0.260 197 G HA3 -0.231 3.734 3.960 0.009 0.000 0.260 197 G C 0.237 175.253 174.900 0.193 0.000 0.977 197 G CA 0.331 45.546 45.100 0.191 0.000 0.641 197 G HN 1.633 nan 8.290 nan 0.000 0.533 198 V N -1.007 119.026 119.914 0.199 0.000 2.406 198 V HA 0.772 4.897 4.120 0.009 0.000 0.272 198 V C -0.624 175.572 176.094 0.170 0.000 1.043 198 V CA -0.911 61.475 62.300 0.144 0.000 0.915 198 V CB 1.684 33.568 31.823 0.101 0.000 0.988 198 V HN 0.097 nan 8.190 nan 0.000 0.466 199 D N 5.528 126.009 120.400 0.135 0.000 2.433 199 D HA 0.624 5.270 4.640 0.009 0.000 0.236 199 D C -2.725 173.569 176.300 -0.011 0.000 1.026 199 D CA -1.342 52.757 54.000 0.166 0.000 0.884 199 D CB 2.202 43.158 40.800 0.260 0.000 1.384 199 D HN 0.493 nan 8.370 nan 0.000 0.477 200 P HA 0.273 nan 4.420 nan 0.000 0.274 200 P C -0.166 177.018 177.300 -0.193 0.000 1.231 200 P CA -0.340 62.527 63.100 -0.387 0.000 0.790 200 P CB 0.936 32.064 31.700 -0.953 0.000 0.951 201 R N 0.843 121.244 120.500 -0.166 0.000 2.543 201 R HA 0.164 4.510 4.340 0.009 0.000 0.268 201 R C 1.590 177.909 176.300 0.032 0.000 1.067 201 R CA -0.554 55.512 56.100 -0.057 0.000 1.142 201 R CB 0.187 30.415 30.300 -0.121 0.000 1.110 201 R HN 0.539 nan 8.270 nan 0.000 0.549 202 Q N 1.393 121.186 119.800 -0.011 0.000 2.133 202 Q HA -0.261 4.085 4.340 0.009 0.000 0.208 202 Q C 1.533 177.534 176.000 0.001 0.000 0.991 202 Q CA 2.276 58.003 55.803 -0.126 0.000 0.867 202 Q CB 0.122 28.513 28.738 -0.578 0.000 0.911 202 Q HN 0.632 nan 8.270 nan 0.000 0.417 203 E N 0.261 120.425 120.200 -0.060 0.000 2.152 203 E HA -0.212 4.144 4.350 0.009 0.000 0.192 203 E C 1.750 178.327 176.600 -0.038 0.000 0.983 203 E CA 1.324 57.702 56.400 -0.037 0.000 0.818 203 E CB -0.381 29.271 29.700 -0.080 0.000 0.758 203 E HN 0.641 nan 8.360 nan 0.000 0.467 204 Q N -0.242 119.454 119.800 -0.173 0.000 2.172 204 Q HA -0.043 4.303 4.340 0.009 0.000 0.200 204 Q C 1.934 178.006 176.000 0.120 0.000 0.964 204 Q CA 1.136 56.725 55.803 -0.357 0.000 0.855 204 Q CB -0.292 27.969 28.738 -0.794 0.000 0.918 204 Q HN 0.352 nan 8.270 nan 0.000 0.444 205 W N 1.701 123.105 121.300 0.173 0.000 2.358 205 W HA -0.132 4.534 4.660 0.009 0.000 0.303 205 W C 2.162 178.878 176.519 0.328 0.000 1.208 205 W CA 0.642 58.213 57.345 0.375 0.000 1.274 205 W CB 0.192 29.959 29.460 0.512 0.000 1.138 205 W HN 0.043 nan 8.180 nan 0.000 0.515 206 K N 0.329 120.985 120.400 0.426 0.000 2.057 206 K HA -0.204 4.122 4.320 0.009 0.000 0.207 206 K C 1.629 178.384 176.600 0.258 0.000 1.049 206 K CA 1.826 58.261 56.287 0.247 0.000 0.931 206 K CB -0.337 32.261 32.500 0.164 0.000 0.714 206 K HN 0.286 nan 8.250 nan 0.000 0.440 207 E N 0.887 121.244 120.200 0.262 0.000 2.072 207 E HA -0.147 4.209 4.350 0.009 0.000 0.191 207 E C 2.138 178.888 176.600 0.250 0.000 0.985 207 E CA 0.768 57.323 56.400 0.258 0.000 0.801 207 E CB -0.102 29.819 29.700 0.367 0.000 0.750 207 E HN 0.212 nan 8.360 nan 0.000 0.452 208 L N 0.833 122.266 121.223 0.349 0.000 2.046 208 L HA -0.204 4.142 4.340 0.009 0.000 0.208 208 L C 2.631 179.615 176.870 0.190 0.000 1.077 208 L CA 1.013 56.043 54.840 0.318 0.000 0.747 208 L CB -0.483 41.873 42.059 0.497 0.000 0.896 208 L HN 0.166 nan 8.230 nan 0.000 0.432 209 A N 0.088 122.945 122.820 0.062 0.000 1.908 209 A HA -0.270 4.056 4.320 0.009 0.000 0.218 209 A C 2.527 179.970 177.584 -0.235 0.000 1.181 209 A CA 2.276 54.004 52.037 -0.516 0.000 0.627 209 A CB -0.803 17.821 19.000 -0.627 0.000 0.818 209 A HN 0.557 nan 8.150 nan 0.000 0.445 210 S N -0.475 115.190 115.700 -0.060 0.000 2.368 210 S HA -0.122 4.353 4.470 0.009 0.000 0.225 210 S C 1.766 176.350 174.600 -0.026 0.000 1.030 210 S CA 1.509 59.691 58.200 -0.031 0.000 0.999 210 S CB -0.951 62.260 63.200 0.019 0.000 0.844 210 S HN 0.272 nan 8.310 nan 0.000 0.459 211 V N 1.712 121.622 119.914 -0.006 0.000 2.358 211 V HA -0.103 4.022 4.120 0.009 0.000 0.246 211 V C 2.705 178.783 176.094 -0.025 0.000 1.047 211 V CA 1.558 63.847 62.300 -0.019 0.000 1.035 211 V CB -0.779 31.027 31.823 -0.028 0.000 0.658 211 V HN 0.466 nan 8.190 nan 0.000 0.452 212 V N -0.056 119.851 119.914 -0.011 0.000 2.343 212 V HA -0.298 3.828 4.120 0.009 0.000 0.247 212 V C 2.416 178.508 176.094 -0.004 0.000 1.051 212 V CA 2.362 64.672 62.300 0.016 0.000 1.036 212 V CB -0.655 31.244 31.823 0.127 0.000 0.654 212 V HN 0.552 nan 8.190 nan 0.000 0.451 213 K N 0.250 120.622 120.400 -0.047 0.000 2.026 213 K HA -0.217 4.109 4.320 0.009 0.000 0.208 213 K C 2.256 178.840 176.600 -0.028 0.000 1.048 213 K CA 1.643 57.903 56.287 -0.044 0.000 0.929 213 K CB -0.117 32.337 32.500 -0.077 0.000 0.713 213 K HN 0.397 nan 8.250 nan 0.000 0.439 214 K N 0.013 120.396 120.400 -0.028 0.000 2.032 214 K HA -0.099 4.227 4.320 0.009 0.000 0.209 214 K C 1.990 178.577 176.600 -0.022 0.000 1.048 214 K CA 1.263 57.536 56.287 -0.023 0.000 0.927 214 K CB -0.016 32.471 32.500 -0.022 0.000 0.712 214 K HN 0.064 nan 8.250 nan 0.000 0.441 215 R N 0.868 121.354 120.500 -0.024 0.000 2.307 215 R HA -0.009 4.337 4.340 0.009 0.000 0.199 215 R C 0.206 176.499 176.300 -0.011 0.000 1.000 215 R CA 0.138 56.223 56.100 -0.024 0.000 1.023 215 R CB -1.027 29.248 30.300 -0.042 0.000 0.908 215 R HN 0.445 nan 8.270 nan 0.000 0.473 216 N N 0.855 119.552 118.700 -0.005 0.000 2.696 216 N HA -0.205 4.541 4.740 0.009 0.000 0.256 216 N C -1.258 174.275 175.510 0.038 0.000 1.031 216 N CA 0.047 53.099 53.050 0.004 0.000 0.730 216 N CB -0.472 38.002 38.487 -0.022 0.000 0.894 216 N HN -0.027 nan 8.380 nan 0.000 0.544 217 L N 1.803 123.058 121.223 0.054 0.000 2.357 217 L HA 0.419 4.764 4.340 0.009 0.000 0.273 217 L C 0.514 177.458 176.870 0.123 0.000 1.080 217 L CA -0.395 54.495 54.840 0.083 0.000 0.803 217 L CB 1.358 43.439 42.059 0.035 0.000 1.174 217 L HN 0.254 nan 8.230 nan 0.000 0.443 218 L N 3.952 125.260 121.223 0.140 0.000 2.278 218 L HA 0.497 4.843 4.340 0.009 0.000 0.287 218 L C -0.224 176.696 176.870 0.083 0.000 1.072 218 L CA -0.237 54.666 54.840 0.104 0.000 0.819 218 L CB 0.557 42.609 42.059 -0.011 0.000 1.176 218 L HN 0.735 nan 8.230 nan 0.000 0.435 219 A N 6.117 129.017 122.820 0.133 0.000 2.276 219 A HA 0.332 4.657 4.320 0.009 0.000 0.300 219 A C -1.231 176.441 177.584 0.147 0.000 1.235 219 A CA -0.432 51.671 52.037 0.110 0.000 0.867 219 A CB 0.225 19.329 19.000 0.175 0.000 1.137 219 A HN 0.666 nan 8.150 nan 0.000 0.527 220 Y N 3.203 123.478 120.300 -0.041 0.000 2.369 220 Y HA 0.561 5.117 4.550 0.009 0.000 0.337 220 Y C -1.310 174.562 175.900 -0.047 0.000 0.961 220 Y CA -1.726 56.403 58.100 0.049 0.000 1.186 220 Y CB 0.360 38.871 38.460 0.085 0.000 1.139 220 Y HN 0.555 nan 8.280 nan 0.000 0.494 221 F N 4.086 124.265 119.950 0.382 0.000 2.404 221 F HA 0.240 4.772 4.527 0.009 0.000 0.339 221 F C 0.215 176.147 175.800 0.220 0.000 1.105 221 F CA -0.434 57.675 58.000 0.183 0.000 1.087 221 F CB 0.978 39.987 39.000 0.015 0.000 1.143 221 F HN 0.387 nan 8.300 nan 0.000 0.491 222 D N 5.029 125.576 120.400 0.245 0.000 2.454 222 D HA 0.190 4.836 4.640 0.009 0.000 0.225 222 D C -0.905 175.473 176.300 0.130 0.000 1.081 222 D CA -0.287 53.787 54.000 0.123 0.000 0.864 222 D CB 0.793 41.555 40.800 -0.063 0.000 1.040 222 D HN 0.512 nan 8.370 nan 0.000 0.517 223 M N 4.008 123.666 119.600 0.096 0.000 2.480 223 M HA 0.451 4.937 4.480 0.009 0.000 0.320 223 M C -0.019 176.210 176.300 -0.120 0.000 1.141 223 M CA -0.518 54.800 55.300 0.030 0.000 1.102 223 M CB 0.918 33.525 32.600 0.012 0.000 1.249 223 M HN 0.428 nan 8.290 nan 0.000 0.446 224 A N 2.939 125.607 122.820 -0.253 0.000 2.195 224 A HA 0.120 4.445 4.320 0.009 0.000 0.210 224 A C 0.118 177.191 177.584 -0.852 0.000 1.165 224 A CA 0.563 52.225 52.037 -0.625 0.000 0.806 224 A CB 0.029 18.448 19.000 -0.968 0.000 0.847 224 A HN 0.833 nan 8.150 nan 0.000 0.482 225 Y N -0.336 119.960 120.300 -0.008 0.000 2.721 225 Y HA 0.288 4.844 4.550 0.010 0.000 0.251 225 Y C 0.505 176.482 175.900 0.128 0.000 1.136 225 Y CA -1.007 57.131 58.100 0.063 0.000 1.142 225 Y CB -0.276 38.274 38.460 0.150 0.000 1.212 225 Y HN 0.386 nan 8.280 nan 0.000 0.565 226 Q N 0.984 120.860 119.800 0.126 0.000 2.247 226 Q HA 0.325 4.671 4.340 0.009 0.000 0.288 226 Q C 1.291 177.383 176.000 0.154 0.000 1.079 226 Q CA 1.603 57.472 55.803 0.110 0.000 0.932 226 Q CB 0.270 29.021 28.738 0.023 0.000 1.133 226 Q HN 0.785 nan 8.270 nan 0.000 0.377 227 G N 3.992 112.861 108.800 0.115 0.000 2.383 227 G HA2 -0.382 3.584 3.960 0.009 0.000 0.229 227 G HA3 -0.382 3.584 3.960 0.009 0.000 0.229 227 G C 0.314 175.257 174.900 0.072 0.000 1.089 227 G CA 0.299 45.419 45.100 0.033 0.000 0.640 227 G HN 0.721 nan 8.290 nan 0.000 0.510 228 F N 2.662 122.635 119.950 0.037 0.000 2.325 228 F HA 0.446 4.979 4.527 0.010 0.000 0.299 228 F C 2.586 178.401 175.800 0.025 0.000 1.090 228 F CA 1.988 60.016 58.000 0.047 0.000 1.392 228 F CB -0.195 38.898 39.000 0.155 0.000 1.053 228 F HN 0.432 nan 8.300 nan 0.000 0.521 229 A N -0.077 122.815 122.820 0.120 0.000 1.825 229 A HA -0.156 4.169 4.320 0.009 0.000 0.214 229 A C 2.291 179.827 177.584 -0.079 0.000 1.206 229 A CA 2.091 54.134 52.037 0.010 0.000 0.609 229 A CB -1.357 17.727 19.000 0.140 0.000 0.851 229 A HN 0.429 nan 8.150 nan 0.000 0.445 230 S N -2.959 112.720 115.700 -0.034 0.000 2.517 230 S HA 0.425 4.900 4.470 0.009 0.000 0.214 230 S C 1.354 175.902 174.600 -0.087 0.000 0.991 230 S CA 1.135 59.303 58.200 -0.054 0.000 0.906 230 S CB 0.474 63.665 63.200 -0.015 0.000 0.789 230 S HN 2.044 nan 8.310 nan 0.000 0.513 231 G N 0.639 109.378 108.800 -0.102 0.000 2.195 231 G HA2 -0.161 3.805 3.960 0.009 0.000 0.224 231 G HA3 -0.161 3.805 3.960 0.009 0.000 0.224 231 G C -0.379 174.449 174.900 -0.120 0.000 0.990 231 G CA 0.121 45.145 45.100 -0.128 0.000 0.639 231 G HN 0.605 nan 8.290 nan 0.000 0.514 232 D N 0.528 120.878 120.400 -0.084 0.000 2.481 232 D HA 0.457 5.103 4.640 0.009 0.000 0.246 232 D C 1.975 178.246 176.300 -0.048 0.000 1.109 232 D CA -0.232 53.724 54.000 -0.073 0.000 0.845 232 D CB 1.118 41.891 40.800 -0.045 0.000 1.160 232 D HN 0.395 nan 8.370 nan 0.000 0.534 233 I N 1.634 122.159 120.570 -0.076 0.000 2.493 233 I HA -0.133 4.043 4.170 0.009 0.000 0.254 233 I C 1.204 177.316 176.117 -0.007 0.000 1.160 233 I CA 0.680 61.957 61.300 -0.038 0.000 1.445 233 I CB -0.068 37.904 38.000 -0.047 0.000 1.086 233 I HN 0.102 nan 8.210 nan 0.000 0.433 234 N N 1.545 120.243 118.700 -0.003 0.000 2.207 234 N HA -0.124 4.622 4.740 0.009 0.000 0.182 234 N C 2.019 177.575 175.510 0.077 0.000 1.020 234 N CA 1.155 54.219 53.050 0.024 0.000 0.858 234 N CB -0.368 38.133 38.487 0.023 0.000 0.991 234 N HN 0.474 nan 8.380 nan 0.000 0.427 235 R N 1.191 121.731 120.500 0.067 0.000 2.092 235 R HA -0.084 4.262 4.340 0.009 0.000 0.231 235 R C 0.774 177.149 176.300 0.124 0.000 1.119 235 R CA 1.356 57.512 56.100 0.094 0.000 0.970 235 R CB 0.052 30.368 30.300 0.028 0.000 0.864 235 R HN 0.031 nan 8.270 nan 0.000 0.440 236 D N 0.134 120.584 120.400 0.083 0.000 2.219 236 D HA -0.093 4.553 4.640 0.009 0.000 0.205 236 D C 1.128 177.469 176.300 0.069 0.000 0.970 236 D CA 1.346 55.404 54.000 0.097 0.000 0.851 236 D CB 0.076 40.929 40.800 0.090 0.000 0.943 236 D HN 0.377 nan 8.370 nan 0.000 0.488 237 A N -0.869 121.971 122.820 0.032 0.000 2.345 237 A HA 0.083 4.409 4.320 0.009 0.000 0.225 237 A C 1.672 179.191 177.584 -0.109 0.000 1.243 237 A CA -0.385 51.612 52.037 -0.067 0.000 0.875 237 A CB -0.744 18.200 19.000 -0.093 0.000 0.929 237 A HN 0.236 nan 8.150 nan 0.000 0.502 238 W N 0.996 122.204 121.300 -0.153 0.000 2.317 238 W HA -0.305 4.360 4.660 0.009 0.000 0.318 238 W C 2.301 178.678 176.519 -0.235 0.000 1.227 238 W CA 2.914 60.172 57.345 -0.145 0.000 1.269 238 W CB -0.177 29.232 29.460 -0.086 0.000 1.155 238 W HN 0.368 nan 8.180 nan 0.000 0.484 239 A N 0.165 122.821 122.820 -0.272 0.000 1.908 239 A HA -0.226 4.100 4.320 0.009 0.000 0.218 239 A C 2.135 179.255 177.584 -0.774 0.000 1.181 239 A CA 1.749 53.329 52.037 -0.762 0.000 0.627 239 A CB -1.235 16.695 19.000 -1.783 0.000 0.818 239 A HN 0.487 nan 8.150 nan 0.000 0.445 240 L N -0.784 119.880 121.223 -0.932 0.000 1.989 240 L HA -0.219 4.127 4.340 0.009 0.000 0.211 240 L C 2.812 179.319 176.870 -0.605 0.000 1.071 240 L CA 1.915 56.063 54.840 -1.155 0.000 0.749 240 L CB -0.423 41.096 42.059 -0.899 0.000 0.890 240 L HN 0.408 nan 8.230 nan 0.000 0.431 241 R N -1.416 118.789 120.500 -0.491 0.000 2.105 241 R HA -0.251 4.095 4.340 0.009 0.000 0.239 241 R C 2.211 178.289 176.300 -0.370 0.000 1.135 241 R CA 1.693 57.568 56.100 -0.376 0.000 0.967 241 R CB -0.572 29.520 30.300 -0.348 0.000 0.861 241 R HN 0.515 nan 8.270 nan 0.000 0.442 242 H N -0.073 118.634 119.070 -0.604 0.000 2.321 242 H HA -0.123 4.439 4.556 0.009 0.000 0.300 242 H C 1.589 176.821 175.328 -0.161 0.000 1.087 242 H CA 1.854 57.577 56.048 -0.541 0.000 1.319 242 H CB -0.114 29.061 29.762 -0.978 0.000 1.379 242 H HN 0.039 nan 8.280 nan 0.000 0.501 243 F N 0.238 120.014 119.950 -0.290 0.000 2.126 243 F HA -0.142 4.391 4.527 0.010 0.000 0.299 243 F C 2.505 178.202 175.800 -0.172 0.000 1.096 243 F CA 1.245 59.161 58.000 -0.139 0.000 1.255 243 F CB -0.641 38.405 39.000 0.076 0.000 0.997 243 F HN 0.220 nan 8.300 nan 0.000 0.479 244 I N -0.359 120.206 120.570 -0.009 0.000 2.226 244 I HA -0.273 3.903 4.170 0.009 0.000 0.245 244 I C 2.455 178.509 176.117 -0.105 0.000 1.100 244 I CA 1.471 62.738 61.300 -0.056 0.000 1.374 244 I CB -0.439 37.503 38.000 -0.097 0.000 1.057 244 I HN 0.166 nan 8.210 nan 0.000 0.413 245 E N 0.536 120.629 120.200 -0.179 0.000 2.153 245 E HA -0.229 4.127 4.350 0.009 0.000 0.194 245 E C 1.699 178.168 176.600 -0.218 0.000 0.988 245 E CA 0.881 57.160 56.400 -0.201 0.000 0.811 245 E CB 0.214 29.759 29.700 -0.257 0.000 0.746 245 E HN 0.421 nan 8.360 nan 0.000 0.466 246 Q N -0.763 118.864 119.800 -0.289 0.000 2.365 246 Q HA 0.087 4.433 4.340 0.009 0.000 0.203 246 Q C 0.832 176.746 176.000 -0.145 0.000 0.929 246 Q CA 0.769 56.419 55.803 -0.255 0.000 0.948 246 Q CB 1.072 29.596 28.738 -0.357 0.000 1.043 246 Q HN 0.422 nan 8.270 nan 0.000 0.505 247 G N 1.543 110.282 108.800 -0.102 0.000 2.171 247 G HA2 -0.251 3.714 3.960 0.009 0.000 0.238 247 G HA3 -0.251 3.714 3.960 0.009 0.000 0.238 247 G C -0.040 174.847 174.900 -0.021 0.000 1.039 247 G CA -0.158 44.911 45.100 -0.053 0.000 0.759 247 G HN 0.339 nan 8.290 nan 0.000 0.501 248 I N 1.087 121.659 120.570 0.003 0.000 2.312 248 I HA 0.251 4.426 4.170 0.009 0.000 0.290 248 I C -0.594 175.583 176.117 0.101 0.000 1.008 248 I CA -0.761 60.585 61.300 0.077 0.000 1.226 248 I CB 1.127 39.218 38.000 0.152 0.000 1.371 248 I HN -0.087 nan 8.210 nan 0.000 0.468 249 D N 6.838 127.291 120.400 0.088 0.000 2.393 249 D HA 0.198 4.844 4.640 0.009 0.000 0.232 249 D C 0.093 176.459 176.300 0.110 0.000 1.192 249 D CA 0.061 54.108 54.000 0.079 0.000 0.882 249 D CB 1.305 42.145 40.800 0.067 0.000 1.038 249 D HN 0.070 nan 8.370 nan 0.000 0.499 250 V N 2.336 122.317 119.914 0.112 0.000 3.170 250 V HA 0.314 4.440 4.120 0.009 0.000 0.309 250 V C 0.313 176.427 176.094 0.033 0.000 1.071 250 V CA -0.518 61.867 62.300 0.140 0.000 1.063 250 V CB 2.180 34.111 31.823 0.181 0.000 1.123 250 V HN 0.187 nan 8.190 nan 0.000 0.464 251 V N 3.630 123.553 119.914 0.015 0.000 2.656 251 V HA 0.561 4.687 4.120 0.009 0.000 0.307 251 V C -0.667 175.366 176.094 -0.101 0.000 1.051 251 V CA -0.484 61.696 62.300 -0.201 0.000 0.893 251 V CB 1.728 33.387 31.823 -0.272 0.000 0.999 251 V HN 0.620 nan 8.190 nan 0.000 0.426 252 L N 3.651 124.753 121.223 -0.201 0.000 2.434 252 L HA 0.721 5.066 4.340 0.009 0.000 0.260 252 L C -0.853 176.126 176.870 0.182 0.000 0.983 252 L CA -0.164 54.718 54.840 0.070 0.000 0.820 252 L CB 2.518 44.554 42.059 -0.039 0.000 1.361 252 L HN 0.695 nan 8.230 nan 0.000 0.410 253 S N 2.783 118.697 115.700 0.356 0.000 2.502 253 S HA 0.656 5.132 4.470 0.009 0.000 0.304 253 S C -1.144 173.547 174.600 0.151 0.000 1.097 253 S CA -0.422 57.989 58.200 0.352 0.000 1.045 253 S CB 1.778 65.254 63.200 0.459 0.000 1.019 253 S HN 0.718 nan 8.310 nan 0.000 0.481 254 Q N 1.579 121.430 119.800 0.084 0.000 2.394 254 Q HA 0.638 4.984 4.340 0.009 0.000 0.273 254 Q C -1.358 174.590 176.000 -0.087 0.000 1.089 254 Q CA -0.767 54.995 55.803 -0.068 0.000 0.812 254 Q CB 2.305 30.948 28.738 -0.159 0.000 1.353 254 Q HN 0.614 nan 8.270 nan 0.000 0.438 255 S N 0.563 116.120 115.700 -0.238 0.000 2.536 255 S HA 0.479 4.954 4.470 0.009 0.000 0.287 255 S C -1.142 173.234 174.600 -0.373 0.000 1.101 255 S CA -0.328 57.757 58.200 -0.192 0.000 0.950 255 S CB 0.638 63.728 63.200 -0.182 0.000 1.056 255 S HN 0.666 nan 8.310 nan 0.000 0.481 256 Y N 2.735 122.994 120.300 -0.068 0.000 2.507 256 Y HA 0.367 4.922 4.550 0.009 0.000 0.254 256 Y C 2.064 177.829 175.900 -0.224 0.000 1.171 256 Y CA 0.223 58.266 58.100 -0.095 0.000 1.238 256 Y CB -0.090 38.330 38.460 -0.066 0.000 1.148 256 Y HN 0.837 nan 8.280 nan 0.000 0.525 257 A N 0.226 122.927 122.820 -0.199 0.000 1.873 257 A HA -0.281 4.045 4.320 0.009 0.000 0.218 257 A C 1.511 178.462 177.584 -1.054 0.000 1.193 257 A CA 2.641 54.345 52.037 -0.556 0.000 0.629 257 A CB -0.668 18.089 19.000 -0.405 0.000 0.826 257 A HN 0.540 nan 8.150 nan 0.000 0.447 258 H N -0.396 118.305 119.070 -0.615 0.000 2.344 258 H HA -0.032 4.530 4.556 0.010 0.000 0.307 258 H C 2.099 177.203 175.328 -0.374 0.000 1.057 258 H CA 1.272 56.951 56.048 -0.614 0.000 1.373 258 H CB -0.208 29.082 29.762 -0.786 0.000 1.421 258 H HN 0.712 nan 8.280 nan 0.000 0.532 259 N N 0.586 119.282 118.700 -0.007 0.000 2.381 259 N HA -0.118 4.627 4.740 0.009 0.000 0.182 259 N C 1.235 177.018 175.510 0.455 0.000 1.025 259 N CA 1.337 54.571 53.050 0.307 0.000 0.888 259 N CB -0.093 38.623 38.487 0.381 0.000 0.965 259 N HN 0.366 nan 8.380 nan 0.000 0.438 260 M N -1.595 118.133 119.600 0.213 0.000 2.306 260 M HA 0.278 4.764 4.480 0.009 0.000 0.292 260 M C 0.574 176.866 176.300 -0.014 0.000 1.018 260 M CA 0.309 55.682 55.300 0.122 0.000 1.007 260 M CB 0.826 33.403 32.600 -0.038 0.000 1.510 260 M HN 0.267 nan 8.290 nan 0.000 0.537 261 G N 1.832 110.555 108.800 -0.128 0.000 2.249 261 G HA2 -0.244 3.721 3.960 0.009 0.000 0.273 261 G HA3 -0.244 3.721 3.960 0.009 0.000 0.273 261 G C 0.203 174.965 174.900 -0.230 0.000 1.036 261 G CA -0.102 44.879 45.100 -0.199 0.000 0.824 261 G HN 0.359 nan 8.290 nan 0.000 0.504 262 L N -0.235 120.797 121.223 -0.318 0.000 2.645 262 L HA 0.376 4.722 4.340 0.009 0.000 0.234 262 L C 2.199 178.970 176.870 -0.165 0.000 1.165 262 L CA -0.349 54.380 54.840 -0.184 0.000 0.944 262 L CB -1.067 40.906 42.059 -0.143 0.000 1.149 262 L HN 0.421 nan 8.230 nan 0.000 0.446 263 Y N 0.351 120.599 120.300 -0.086 0.000 1.667 263 Y HA -0.422 4.133 4.550 0.009 0.000 0.166 263 Y C 2.402 178.265 175.900 -0.062 0.000 0.978 263 Y CA 2.100 60.142 58.100 -0.096 0.000 0.822 263 Y CB -1.502 36.901 38.460 -0.095 0.000 0.708 263 Y HN 0.259 nan 8.280 nan 0.000 0.620 264 G N -0.796 108.095 108.800 0.152 0.000 2.586 264 G HA2 -0.147 3.818 3.960 0.009 0.000 0.215 264 G HA3 -0.147 3.818 3.960 0.009 0.000 0.215 264 G C 1.289 176.192 174.900 0.006 0.000 1.128 264 G CA 0.883 46.018 45.100 0.058 0.000 0.774 264 G HN 0.419 nan 8.290 nan 0.000 0.543 265 E N 0.244 120.432 120.200 -0.020 0.000 2.371 265 E HA -0.001 4.354 4.350 0.009 0.000 0.194 265 E C 0.440 176.990 176.600 -0.083 0.000 1.012 265 E CA -0.019 56.344 56.400 -0.061 0.000 0.860 265 E CB 0.139 29.788 29.700 -0.085 0.000 0.811 265 E HN 0.144 nan 8.360 nan 0.000 0.502 266 R N -0.468 119.992 120.500 -0.067 0.000 3.076 266 R HA -0.148 4.197 4.340 0.009 0.000 0.261 266 R C -0.570 175.675 176.300 -0.092 0.000 0.930 266 R CA 0.745 56.804 56.100 -0.067 0.000 0.649 266 R CB -3.026 27.229 30.300 -0.076 0.000 1.350 266 R HN 0.160 nan 8.270 nan 0.000 0.453 267 A N 0.385 123.166 122.820 -0.066 0.000 2.303 267 A HA 0.872 5.197 4.320 0.009 0.000 0.320 267 A C 0.652 178.371 177.584 0.225 0.000 1.192 267 A CA 0.330 52.324 52.037 -0.072 0.000 0.821 267 A CB 1.866 20.741 19.000 -0.207 0.000 1.188 267 A HN 0.838 nan 8.150 nan 0.000 0.492 268 G N -0.316 108.667 108.800 0.306 0.000 2.600 268 G HA2 0.856 4.822 3.960 0.009 0.000 0.296 268 G HA3 0.856 4.822 3.960 0.009 0.000 0.296 268 G C -1.037 174.153 174.900 0.482 0.000 1.387 268 G CA 0.177 45.530 45.100 0.422 0.000 0.781 268 G HN 1.949 nan 8.290 nan 0.000 0.482 269 A N -1.111 121.922 122.820 0.356 0.000 2.612 269 A HA 0.787 5.113 4.320 0.009 0.000 0.293 269 A C -2.176 175.583 177.584 0.292 0.000 1.075 269 A CA -0.567 51.660 52.037 0.315 0.000 0.680 269 A CB 1.735 20.868 19.000 0.223 0.000 1.279 269 A HN 1.844 nan 8.150 nan 0.000 0.411 270 F N 1.013 121.028 119.950 0.109 0.000 2.507 270 F HA 0.765 5.298 4.527 0.010 0.000 0.325 270 F C -0.316 175.500 175.800 0.026 0.000 1.116 270 F CA -0.065 57.978 58.000 0.072 0.000 0.930 270 F CB 2.273 41.315 39.000 0.069 0.000 1.146 270 F HN 0.519 nan 8.300 nan 0.000 0.447 271 T N 5.746 119.897 114.554 -0.671 0.000 2.876 271 T HA 0.592 4.947 4.350 0.009 0.000 0.289 271 T C -1.365 172.850 174.700 -0.807 0.000 1.014 271 T CA -0.647 61.115 62.100 -0.562 0.000 0.986 271 T CB 1.737 70.465 68.868 -0.234 0.000 1.021 271 T HN 0.612 nan 8.240 nan 0.000 0.458 272 V N 3.779 123.378 119.914 -0.526 0.000 2.604 272 V HA 0.638 4.763 4.120 0.009 0.000 0.305 272 V C -1.260 174.749 176.094 -0.141 0.000 1.043 272 V CA -1.031 61.044 62.300 -0.375 0.000 0.888 272 V CB 1.152 32.763 31.823 -0.353 0.000 0.995 272 V HN 0.743 nan 8.190 nan 0.000 0.429 273 I N 6.350 126.878 120.570 -0.071 0.000 2.304 273 I HA 0.415 4.590 4.170 0.009 0.000 0.291 273 I C 0.454 176.583 176.117 0.021 0.000 1.018 273 I CA 0.050 61.350 61.300 0.001 0.000 1.260 273 I CB 0.379 38.385 38.000 0.010 0.000 1.390 273 I HN 0.681 nan 8.210 nan 0.000 0.475 274 C N 5.420 124.731 119.300 0.018 0.000 2.354 274 C HA 0.398 4.863 4.460 0.009 0.000 0.381 274 C C 2.237 177.240 174.990 0.021 0.000 1.240 274 C CA -0.643 58.388 59.018 0.021 0.000 2.089 274 C CB 1.832 29.568 27.740 -0.007 0.000 2.234 274 C HN 0.859 nan 8.230 nan 0.000 0.544 275 R N 0.581 121.094 120.500 0.021 0.000 2.066 275 R HA -0.044 4.302 4.340 0.009 0.000 0.232 275 R C -0.056 176.244 176.300 0.001 0.000 1.131 275 R CA 2.223 58.331 56.100 0.014 0.000 0.955 275 R CB 0.046 30.357 30.300 0.017 0.000 0.851 275 R HN 0.976 nan 8.270 nan 0.000 0.432 276 D N -3.865 116.528 120.400 -0.010 0.000 2.759 276 D HA 0.245 4.890 4.640 0.009 0.000 0.321 276 D C -0.012 176.259 176.300 -0.049 0.000 1.267 276 D CA -0.136 53.849 54.000 -0.025 0.000 0.933 276 D CB 0.416 41.203 40.800 -0.022 0.000 1.431 276 D HN -0.068 nan 8.370 nan 0.000 0.504 277 A N -0.499 122.282 122.820 -0.065 0.000 1.972 277 A HA -0.182 4.144 4.320 0.009 0.000 0.219 277 A C 1.804 179.338 177.584 -0.083 0.000 1.169 277 A CA 1.750 53.729 52.037 -0.096 0.000 0.635 277 A CB -0.849 18.094 19.000 -0.095 0.000 0.810 277 A HN 0.608 nan 8.150 nan 0.000 0.446 278 E N 0.126 120.291 120.200 -0.058 0.000 2.047 278 E HA -0.224 4.132 4.350 0.009 0.000 0.191 278 E C 1.964 178.537 176.600 -0.044 0.000 0.987 278 E CA 1.569 57.941 56.400 -0.047 0.000 0.799 278 E CB -0.250 29.431 29.700 -0.032 0.000 0.752 278 E HN 0.780 nan 8.360 nan 0.000 0.449 279 E N -0.219 119.959 120.200 -0.036 0.000 2.150 279 E HA -0.118 4.237 4.350 0.009 0.000 0.193 279 E C 1.916 178.488 176.600 -0.046 0.000 0.985 279 E CA 0.823 57.208 56.400 -0.026 0.000 0.814 279 E CB -0.075 29.622 29.700 -0.005 0.000 0.752 279 E HN 0.261 nan 8.360 nan 0.000 0.466 280 A N 1.015 123.791 122.820 -0.072 0.000 1.940 280 A HA -0.207 4.118 4.320 0.009 0.000 0.219 280 A C 2.086 179.600 177.584 -0.116 0.000 1.176 280 A CA 1.746 53.716 52.037 -0.112 0.000 0.631 280 A CB -0.316 18.582 19.000 -0.170 0.000 0.814 280 A HN 0.064 nan 8.150 nan 0.000 0.446 281 K N -0.292 120.048 120.400 -0.100 0.000 2.062 281 K HA 0.010 4.336 4.320 0.009 0.000 0.205 281 K C 2.235 178.794 176.600 -0.068 0.000 1.051 281 K CA 1.214 57.449 56.287 -0.086 0.000 0.941 281 K CB -0.190 32.265 32.500 -0.074 0.000 0.719 281 K HN 0.467 nan 8.250 nan 0.000 0.440 282 R N -0.315 120.150 120.500 -0.059 0.000 2.073 282 R HA -0.103 4.243 4.340 0.009 0.000 0.234 282 R C 2.291 178.548 176.300 -0.072 0.000 1.134 282 R CA 1.625 57.693 56.100 -0.053 0.000 0.952 282 R CB -0.727 29.549 30.300 -0.040 0.000 0.850 282 R HN 0.236 nan 8.270 nan 0.000 0.433 283 V N 0.526 120.395 119.914 -0.075 0.000 2.427 283 V HA -0.206 3.920 4.120 0.009 0.000 0.248 283 V C 1.994 178.013 176.094 -0.125 0.000 1.051 283 V CA 2.173 64.417 62.300 -0.094 0.000 1.048 283 V CB -0.278 31.509 31.823 -0.061 0.000 0.666 283 V HN 0.363 nan 8.190 nan 0.000 0.456 284 E N 1.114 121.246 120.200 -0.113 0.000 2.085 284 E HA -0.250 4.106 4.350 0.009 0.000 0.194 284 E C 2.327 178.894 176.600 -0.055 0.000 0.994 284 E CA 1.890 58.234 56.400 -0.093 0.000 0.801 284 E CB -0.306 29.341 29.700 -0.088 0.000 0.743 284 E HN 0.899 nan 8.360 nan 0.000 0.453 285 S N 0.122 115.794 115.700 -0.047 0.000 2.383 285 S HA -0.199 4.277 4.470 0.009 0.000 0.229 285 S C 1.947 176.549 174.600 0.003 0.000 1.030 285 S CA 1.032 59.219 58.200 -0.022 0.000 1.002 285 S CB -0.209 62.979 63.200 -0.020 0.000 0.829 285 S HN 0.247 nan 8.310 nan 0.000 0.467 286 Q N 0.279 120.078 119.800 -0.001 0.000 2.172 286 Q HA 0.180 4.525 4.340 0.009 0.000 0.200 286 Q C 2.126 178.228 176.000 0.169 0.000 0.964 286 Q CA 0.601 56.447 55.803 0.071 0.000 0.855 286 Q CB -0.599 28.075 28.738 -0.106 0.000 0.918 286 Q HN 0.473 nan 8.270 nan 0.000 0.444 287 L N 0.937 122.219 121.223 0.098 0.000 2.109 287 L HA -0.100 4.245 4.340 0.009 0.000 0.207 287 L C 1.986 178.891 176.870 0.058 0.000 1.086 287 L CA 1.686 56.581 54.840 0.091 0.000 0.760 287 L CB -0.293 41.742 42.059 -0.040 0.000 0.910 287 L HN 0.031 nan 8.230 nan 0.000 0.437 288 K N -0.850 119.566 120.400 0.028 0.000 2.103 288 K HA -0.042 4.283 4.320 0.009 0.000 0.204 288 K C 2.049 178.647 176.600 -0.003 0.000 1.052 288 K CA 1.137 57.424 56.287 -0.000 0.000 0.945 288 K CB -0.098 32.397 32.500 -0.007 0.000 0.722 288 K HN 0.238 nan 8.250 nan 0.000 0.443 289 I N 1.050 121.642 120.570 0.036 0.000 2.361 289 I HA -0.250 3.926 4.170 0.009 0.000 0.251 289 I C 2.144 178.283 176.117 0.037 0.000 1.133 289 I CA 0.736 62.061 61.300 0.041 0.000 1.413 289 I CB -0.033 38.016 38.000 0.080 0.000 1.073 289 I HN 0.233 nan 8.210 nan 0.000 0.424 290 L N 0.610 121.875 121.223 0.069 0.000 2.095 290 L HA -0.106 4.239 4.340 0.009 0.000 0.204 290 L C 2.371 179.220 176.870 -0.036 0.000 1.080 290 L CA 1.857 56.735 54.840 0.063 0.000 0.759 290 L CB -0.148 42.016 42.059 0.176 0.000 0.914 290 L HN 0.195 nan 8.230 nan 0.000 0.439 291 I N -0.602 119.911 120.570 -0.095 0.000 2.406 291 I HA -0.247 3.929 4.170 0.009 0.000 0.249 291 I C 2.655 178.537 176.117 -0.392 0.000 1.122 291 I CA 0.462 61.586 61.300 -0.293 0.000 1.431 291 I CB -0.283 37.554 38.000 -0.271 0.000 1.087 291 I HN 0.265 nan 8.210 nan 0.000 0.424 292 R N 1.571 121.936 120.500 -0.224 0.000 2.115 292 R HA -0.187 4.159 4.340 0.009 0.000 0.239 292 R C -0.745 175.451 176.300 -0.174 0.000 1.133 292 R CA 2.201 58.187 56.100 -0.191 0.000 0.935 292 R CB -1.178 29.054 30.300 -0.114 0.000 0.853 292 R HN 0.225 nan 8.270 nan 0.000 0.433 293 P HA -0.028 nan 4.420 nan 0.000 0.242 293 P C 0.567 177.815 177.300 -0.085 0.000 1.197 293 P CA 1.142 64.191 63.100 -0.084 0.000 0.765 293 P CB 0.106 31.775 31.700 -0.051 0.000 0.936 294 M N -1.766 117.740 119.600 -0.157 0.000 2.384 294 M HA 0.060 4.546 4.480 0.009 0.000 0.258 294 M C 0.830 177.121 176.300 -0.015 0.000 1.130 294 M CA 1.444 56.684 55.300 -0.102 0.000 1.187 294 M CB 0.158 32.669 32.600 -0.149 0.000 1.307 294 M HN -0.011 nan 8.290 nan 0.000 0.468 295 Y N -4.307 115.986 120.300 -0.012 0.000 2.957 295 Y HA 0.550 5.105 4.550 0.008 0.000 0.274 295 Y C 0.896 176.778 175.900 -0.030 0.000 1.065 295 Y CA -0.091 58.000 58.100 -0.015 0.000 1.273 295 Y CB -0.188 38.268 38.460 -0.006 0.000 1.358 295 Y HN 0.177 nan 8.280 nan 0.000 0.585 296 S N 0.988 116.569 115.700 -0.198 0.000 1.694 296 S HA -0.340 4.135 4.470 0.009 0.000 0.236 296 S C 0.039 174.559 174.600 -0.133 0.000 0.821 296 S CA 2.319 60.420 58.200 -0.165 0.000 1.530 296 S CB -1.481 61.642 63.200 -0.129 0.000 1.703 296 S HN 1.030 nan 8.310 nan 0.000 0.517 297 N N 1.001 119.736 118.700 0.058 0.000 2.710 297 N HA 0.684 5.429 4.740 0.009 0.000 0.257 297 N C -3.336 172.370 175.510 0.327 0.000 1.327 297 N CA -1.326 51.807 53.050 0.139 0.000 0.861 297 N CB 1.472 39.972 38.487 0.022 0.000 1.532 297 N HN 0.293 nan 8.380 nan 0.000 0.499 298 P HA 0.414 nan 4.420 nan 0.000 0.281 298 P C -2.684 174.627 177.300 0.018 0.000 1.264 298 P CA -1.332 61.827 63.100 0.098 0.000 0.824 298 P CB 0.315 32.066 31.700 0.085 0.000 1.092 299 P HA 0.116 nan 4.420 nan 0.000 0.276 299 P C 1.018 178.257 177.300 -0.102 0.000 1.235 299 P CA -0.075 62.986 63.100 -0.065 0.000 0.772 299 P CB 0.599 32.245 31.700 -0.091 0.000 0.871 300 M N 2.028 121.581 119.600 -0.078 0.000 2.447 300 M HA -0.081 4.404 4.480 0.009 0.000 0.264 300 M C 1.178 177.395 176.300 -0.139 0.000 1.095 300 M CA 1.386 56.623 55.300 -0.104 0.000 1.125 300 M CB -0.728 31.839 32.600 -0.055 0.000 1.389 300 M HN 0.093 nan 8.290 nan 0.000 0.459 301 N N 1.235 119.861 118.700 -0.123 0.000 2.106 301 N HA -0.041 4.705 4.740 0.009 0.000 0.188 301 N C 1.940 177.348 175.510 -0.170 0.000 1.029 301 N CA 2.276 55.251 53.050 -0.125 0.000 0.848 301 N CB -0.511 37.922 38.487 -0.091 0.000 1.007 301 N HN 0.498 nan 8.380 nan 0.000 0.423 302 G N -0.325 108.354 108.800 -0.202 0.000 2.418 302 G HA2 -0.176 3.789 3.960 0.009 0.000 0.217 302 G HA3 -0.176 3.789 3.960 0.009 0.000 0.217 302 G C 1.551 176.216 174.900 -0.392 0.000 1.158 302 G CA 1.014 45.963 45.100 -0.252 0.000 0.771 302 G HN 0.481 nan 8.290 nan 0.000 0.545 303 A N 0.703 123.208 122.820 -0.525 0.000 1.902 303 A HA 0.016 4.342 4.320 0.009 0.000 0.217 303 A C 2.440 179.788 177.584 -0.394 0.000 1.181 303 A CA 1.631 53.171 52.037 -0.828 0.000 0.623 303 A CB -0.373 18.113 19.000 -0.858 0.000 0.818 303 A HN 0.353 nan 8.150 nan 0.000 0.443 304 R N -0.536 119.815 120.500 -0.247 0.000 2.070 304 R HA -0.048 4.298 4.340 0.009 0.000 0.233 304 R C 2.055 178.272 176.300 -0.138 0.000 1.137 304 R CA 1.655 57.670 56.100 -0.142 0.000 0.945 304 R CB -0.523 29.713 30.300 -0.106 0.000 0.845 304 R HN 0.571 nan 8.270 nan 0.000 0.430 305 I N 0.563 121.036 120.570 -0.163 0.000 2.163 305 I HA -0.316 3.860 4.170 0.009 0.000 0.243 305 I C 2.600 178.604 176.117 -0.188 0.000 1.085 305 I CA 1.533 62.740 61.300 -0.156 0.000 1.347 305 I CB -0.442 37.465 38.000 -0.155 0.000 1.044 305 I HN 0.239 nan 8.210 nan 0.000 0.408 306 A N -0.509 122.165 122.820 -0.244 0.000 1.930 306 A HA -0.211 4.115 4.320 0.009 0.000 0.217 306 A C 2.478 179.950 177.584 -0.188 0.000 1.175 306 A CA 2.037 53.893 52.037 -0.302 0.000 0.627 306 A CB -0.730 18.005 19.000 -0.441 0.000 0.815 306 A HN 0.396 nan 8.150 nan 0.000 0.443 307 S N -0.851 114.818 115.700 -0.052 0.000 2.368 307 S HA -0.128 4.347 4.470 0.009 0.000 0.225 307 S C 1.900 176.465 174.600 -0.058 0.000 1.030 307 S CA 1.486 59.682 58.200 -0.005 0.000 0.999 307 S CB -0.414 62.818 63.200 0.053 0.000 0.844 307 S HN 0.337 nan 8.310 nan 0.000 0.459 308 L N 1.791 122.970 121.223 -0.073 0.000 1.989 308 L HA 0.019 4.365 4.340 0.009 0.000 0.211 308 L C 2.199 179.026 176.870 -0.072 0.000 1.071 308 L CA 1.737 56.539 54.840 -0.062 0.000 0.749 308 L CB -0.949 41.074 42.059 -0.060 0.000 0.890 308 L HN 0.398 nan 8.230 nan 0.000 0.431 309 I N -1.247 119.253 120.570 -0.117 0.000 2.163 309 I HA -0.366 3.810 4.170 0.009 0.000 0.243 309 I C 2.347 178.404 176.117 -0.100 0.000 1.085 309 I CA 1.353 62.579 61.300 -0.124 0.000 1.347 309 I CB -0.325 37.519 38.000 -0.260 0.000 1.044 309 I HN 0.241 nan 8.210 nan 0.000 0.408 310 L N 0.146 121.274 121.223 -0.159 0.000 2.056 310 L HA -0.165 4.181 4.340 0.009 0.000 0.207 310 L C 1.993 178.841 176.870 -0.036 0.000 1.078 310 L CA 1.191 55.965 54.840 -0.109 0.000 0.749 310 L CB -0.630 41.333 42.059 -0.160 0.000 0.901 310 L HN 0.312 nan 8.230 nan 0.000 0.433 311 N N -0.920 117.757 118.700 -0.039 0.000 2.463 311 N HA -0.013 4.733 4.740 0.009 0.000 0.181 311 N C 0.110 175.621 175.510 0.001 0.000 1.078 311 N CA 0.492 53.535 53.050 -0.012 0.000 0.902 311 N CB 0.189 38.670 38.487 -0.011 0.000 0.970 311 N HN 0.221 nan 8.380 nan 0.000 0.451 312 T N 1.657 116.212 114.554 0.002 0.000 2.756 312 T HA 0.249 4.604 4.350 0.009 0.000 0.290 312 T C -1.770 172.948 174.700 0.030 0.000 0.985 312 T CA -1.484 60.623 62.100 0.012 0.000 0.955 312 T CB 2.468 71.339 68.868 0.004 0.000 0.930 312 T HN -0.095 nan 8.240 nan 0.000 0.451 313 P HA -0.170 nan 4.420 nan 0.000 0.214 313 P C 1.570 178.899 177.300 0.049 0.000 1.163 313 P CA 0.884 64.009 63.100 0.041 0.000 0.889 313 P CB 0.339 32.057 31.700 0.031 0.000 0.790 314 E N -0.447 119.777 120.200 0.040 0.000 2.077 314 E HA -0.157 4.199 4.350 0.009 0.000 0.193 314 E C 1.883 178.518 176.600 0.059 0.000 0.989 314 E CA 1.238 57.663 56.400 0.043 0.000 0.800 314 E CB -1.073 28.646 29.700 0.032 0.000 0.746 314 E HN 0.124 nan 8.360 nan 0.000 0.452 315 L N -0.218 121.041 121.223 0.059 0.000 2.072 315 L HA -0.030 4.316 4.340 0.009 0.000 0.205 315 L C 2.804 179.761 176.870 0.145 0.000 1.079 315 L CA 1.231 56.117 54.840 0.077 0.000 0.752 315 L CB -0.410 41.670 42.059 0.035 0.000 0.906 315 L HN 0.117 nan 8.230 nan 0.000 0.436 316 R N 0.812 121.399 120.500 0.144 0.000 2.096 316 R HA -0.215 4.131 4.340 0.009 0.000 0.235 316 R C 2.302 178.749 176.300 0.245 0.000 1.127 316 R CA 1.604 57.856 56.100 0.254 0.000 0.968 316 R CB -0.024 30.388 30.300 0.187 0.000 0.861 316 R HN 0.175 nan 8.270 nan 0.000 0.440 317 K N 0.424 120.907 120.400 0.138 0.000 2.057 317 K HA -0.208 4.118 4.320 0.009 0.000 0.207 317 K C 1.991 178.642 176.600 0.085 0.000 1.049 317 K CA 1.897 58.236 56.287 0.086 0.000 0.931 317 K CB -0.019 32.516 32.500 0.058 0.000 0.714 317 K HN 0.231 nan 8.250 nan 0.000 0.440 318 E N -0.567 119.701 120.200 0.113 0.000 2.047 318 E HA -0.222 4.134 4.350 0.009 0.000 0.191 318 E C 1.727 178.418 176.600 0.152 0.000 0.987 318 E CA 1.265 57.731 56.400 0.111 0.000 0.799 318 E CB -0.251 29.515 29.700 0.110 0.000 0.752 318 E HN 0.439 nan 8.360 nan 0.000 0.449 319 W N 1.565 122.880 121.300 0.026 0.000 2.318 319 W HA -0.242 4.424 4.660 0.010 0.000 0.313 319 W C 1.681 178.224 176.519 0.040 0.000 1.221 319 W CA 1.758 59.123 57.345 0.033 0.000 1.266 319 W CB -0.611 28.867 29.460 0.031 0.000 1.150 319 W HN 0.109 nan 8.180 nan 0.000 0.496 320 L N -0.295 120.785 121.223 -0.239 0.000 2.083 320 L HA -0.250 4.096 4.340 0.009 0.000 0.209 320 L C 2.314 179.030 176.870 -0.257 0.000 1.083 320 L CA 1.342 55.930 54.840 -0.420 0.000 0.752 320 L CB -1.268 40.647 42.059 -0.241 0.000 0.899 320 L HN -0.115 nan 8.230 nan 0.000 0.433 321 V N -0.116 119.727 119.914 -0.117 0.000 2.307 321 V HA -0.246 3.879 4.120 0.009 0.000 0.245 321 V C 2.333 178.395 176.094 -0.053 0.000 1.045 321 V CA 1.776 64.038 62.300 -0.064 0.000 1.024 321 V CB -0.377 31.440 31.823 -0.010 0.000 0.651 321 V HN 0.461 nan 8.190 nan 0.000 0.449 322 E N -0.419 119.773 120.200 -0.013 0.000 2.072 322 E HA -0.171 4.185 4.350 0.009 0.000 0.191 322 E C 2.259 178.857 176.600 -0.005 0.000 0.985 322 E CA 1.263 57.702 56.400 0.064 0.000 0.801 322 E CB -0.274 29.542 29.700 0.194 0.000 0.750 322 E HN 0.403 nan 8.360 nan 0.000 0.452 323 V N 1.699 121.520 119.914 -0.155 0.000 2.407 323 V HA -0.292 3.833 4.120 0.009 0.000 0.248 323 V C 2.334 178.330 176.094 -0.164 0.000 1.055 323 V CA 2.123 64.327 62.300 -0.160 0.000 1.049 323 V CB -0.202 31.398 31.823 -0.372 0.000 0.662 323 V HN 0.143 nan 8.190 nan 0.000 0.455 324 K N -0.226 120.065 120.400 -0.182 0.000 2.097 324 K HA -0.089 4.237 4.320 0.009 0.000 0.206 324 K C 2.056 178.577 176.600 -0.131 0.000 1.049 324 K CA 1.706 57.902 56.287 -0.152 0.000 0.933 324 K CB -0.756 31.665 32.500 -0.131 0.000 0.717 324 K HN 0.540 nan 8.250 nan 0.000 0.442 325 G N 1.027 109.765 108.800 -0.102 0.000 2.440 325 G HA2 -0.258 3.707 3.960 0.009 0.000 0.218 325 G HA3 -0.258 3.707 3.960 0.009 0.000 0.218 325 G C 1.445 176.268 174.900 -0.127 0.000 1.154 325 G CA 1.112 46.161 45.100 -0.085 0.000 0.767 325 G HN 0.240 nan 8.290 nan 0.000 0.552 326 M N 0.754 120.239 119.600 -0.191 0.000 2.077 326 M HA 0.037 4.523 4.480 0.009 0.000 0.261 326 M C 3.118 179.215 176.300 -0.338 0.000 1.070 326 M CA 1.423 56.502 55.300 -0.368 0.000 1.125 326 M CB -0.398 31.861 32.600 -0.567 0.000 1.339 326 M HN 0.283 nan 8.290 nan 0.000 0.409 327 A N 0.604 123.203 122.820 -0.368 0.000 1.940 327 A HA -0.209 4.117 4.320 0.009 0.000 0.219 327 A C 1.685 179.136 177.584 -0.222 0.000 1.176 327 A CA 2.200 54.012 52.037 -0.375 0.000 0.631 327 A CB -0.799 18.022 19.000 -0.298 0.000 0.814 327 A HN 0.427 nan 8.150 nan 0.000 0.446 328 D N -1.033 119.274 120.400 -0.155 0.000 2.144 328 D HA -0.104 4.542 4.640 0.009 0.000 0.200 328 D C 2.059 178.314 176.300 -0.075 0.000 0.978 328 D CA 1.022 54.961 54.000 -0.102 0.000 0.833 328 D CB -0.327 40.424 40.800 -0.082 0.000 0.961 328 D HN 0.503 nan 8.370 nan 0.000 0.470 329 R N 0.393 120.860 120.500 -0.055 0.000 2.073 329 R HA -0.114 4.232 4.340 0.009 0.000 0.234 329 R C 2.123 178.408 176.300 -0.024 0.000 1.134 329 R CA 0.874 56.966 56.100 -0.012 0.000 0.952 329 R CB -0.092 30.248 30.300 0.066 0.000 0.850 329 R HN 0.082 nan 8.270 nan 0.000 0.433 330 I N 1.025 121.572 120.570 -0.038 0.000 2.127 330 I HA -0.300 3.876 4.170 0.009 0.000 0.241 330 I C 2.423 178.494 176.117 -0.078 0.000 1.075 330 I CA 1.547 62.806 61.300 -0.068 0.000 1.334 330 I CB -0.973 36.940 38.000 -0.144 0.000 1.040 330 I HN 0.263 nan 8.210 nan 0.000 0.405 331 I N 0.300 120.816 120.570 -0.090 0.000 2.286 331 I HA -0.304 3.872 4.170 0.009 0.000 0.248 331 I C 2.827 178.910 176.117 -0.056 0.000 1.115 331 I CA 1.416 62.673 61.300 -0.071 0.000 1.392 331 I CB -0.332 37.624 38.000 -0.074 0.000 1.065 331 I HN 0.217 nan 8.210 nan 0.000 0.418 332 S N 0.567 116.235 115.700 -0.054 0.000 2.368 332 S HA -0.188 4.288 4.470 0.009 0.000 0.225 332 S C 2.150 176.722 174.600 -0.047 0.000 1.030 332 S CA 1.296 59.468 58.200 -0.046 0.000 0.999 332 S CB -0.019 63.156 63.200 -0.042 0.000 0.844 332 S HN 0.233 nan 8.310 nan 0.000 0.459 333 M N 1.030 120.600 119.600 -0.049 0.000 2.132 333 M HA 0.028 4.514 4.480 0.009 0.000 0.263 333 M C 2.224 178.488 176.300 -0.061 0.000 1.065 333 M CA 1.287 56.555 55.300 -0.053 0.000 1.122 333 M CB -1.366 31.203 32.600 -0.052 0.000 1.365 333 M HN 0.354 nan 8.290 nan 0.000 0.411 334 R N -0.389 120.077 120.500 -0.058 0.000 2.080 334 R HA -0.121 4.225 4.340 0.009 0.000 0.236 334 R C 2.240 178.504 176.300 -0.060 0.000 1.137 334 R CA 2.079 58.144 56.100 -0.058 0.000 0.943 334 R CB -0.915 29.359 30.300 -0.044 0.000 0.846 334 R HN 0.373 nan 8.270 nan 0.000 0.431 335 T N 1.341 115.865 114.554 -0.050 0.000 2.684 335 T HA -0.211 4.144 4.350 0.009 0.000 0.267 335 T C 1.851 176.521 174.700 -0.051 0.000 1.036 335 T CA 1.504 63.578 62.100 -0.043 0.000 1.148 335 T CB -0.223 68.623 68.868 -0.037 0.000 0.863 335 T HN 0.385 nan 8.240 nan 0.000 0.436 336 Q N 0.125 119.892 119.800 -0.055 0.000 2.167 336 Q HA 0.002 4.348 4.340 0.009 0.000 0.202 336 Q C 2.344 178.295 176.000 -0.082 0.000 0.970 336 Q CA 0.756 56.524 55.803 -0.059 0.000 0.855 336 Q CB -0.338 28.370 28.738 -0.050 0.000 0.911 336 Q HN 0.325 nan 8.270 nan 0.000 0.438 337 L N 0.279 121.441 121.223 -0.101 0.000 1.994 337 L HA -0.155 4.191 4.340 0.009 0.000 0.208 337 L C 2.132 178.892 176.870 -0.182 0.000 1.071 337 L CA 1.552 56.300 54.840 -0.154 0.000 0.745 337 L CB -0.695 41.259 42.059 -0.174 0.000 0.892 337 L HN -0.033 nan 8.230 nan 0.000 0.431 338 V N -0.478 119.353 119.914 -0.139 0.000 2.287 338 V HA -0.328 3.798 4.120 0.009 0.000 0.248 338 V C 2.863 178.912 176.094 -0.075 0.000 1.053 338 V CA 2.011 64.250 62.300 -0.101 0.000 1.027 338 V CB -1.152 30.655 31.823 -0.026 0.000 0.646 338 V HN 0.740 nan 8.190 nan 0.000 0.447 339 S N 0.570 116.235 115.700 -0.059 0.000 2.359 339 S HA -0.267 4.209 4.470 0.009 0.000 0.224 339 S C 1.898 176.460 174.600 -0.063 0.000 1.035 339 S CA 2.059 60.231 58.200 -0.046 0.000 1.018 339 S CB -0.569 62.608 63.200 -0.038 0.000 0.876 339 S HN 0.670 nan 8.310 nan 0.000 0.448 340 N N 1.347 119.997 118.700 -0.084 0.000 2.188 340 N HA 0.030 4.775 4.740 0.009 0.000 0.184 340 N C 1.827 177.263 175.510 -0.123 0.000 1.018 340 N CA 1.163 54.160 53.050 -0.089 0.000 0.858 340 N CB -0.554 37.883 38.487 -0.084 0.000 0.989 340 N HN 0.429 nan 8.380 nan 0.000 0.426 341 L N 1.121 122.237 121.223 -0.179 0.000 2.083 341 L HA -0.129 4.217 4.340 0.009 0.000 0.209 341 L C 2.278 179.069 176.870 -0.132 0.000 1.083 341 L CA 1.147 55.849 54.840 -0.229 0.000 0.752 341 L CB -0.135 41.652 42.059 -0.454 0.000 0.899 341 L HN 0.114 nan 8.230 nan 0.000 0.433 342 K N -0.111 120.249 120.400 -0.067 0.000 2.031 342 K HA -0.201 4.125 4.320 0.009 0.000 0.205 342 K C 2.151 178.712 176.600 -0.065 0.000 1.049 342 K CA 1.080 57.350 56.287 -0.028 0.000 0.939 342 K CB -0.049 32.453 32.500 0.003 0.000 0.717 342 K HN 0.102 nan 8.250 nan 0.000 0.438 343 K N 1.176 121.536 120.400 -0.065 0.000 2.074 343 K HA -0.201 4.125 4.320 0.009 0.000 0.209 343 K C 1.699 178.255 176.600 -0.075 0.000 1.048 343 K CA 1.459 57.712 56.287 -0.055 0.000 0.926 343 K CB 0.123 32.597 32.500 -0.045 0.000 0.713 343 K HN 0.039 nan 8.250 nan 0.000 0.444 344 E N -0.796 119.328 120.200 -0.127 0.000 2.333 344 E HA -0.105 4.251 4.350 0.009 0.000 0.198 344 E C 1.139 177.545 176.600 -0.323 0.000 1.007 344 E CA 1.160 57.449 56.400 -0.185 0.000 0.845 344 E CB 0.152 29.686 29.700 -0.276 0.000 0.766 344 E HN 0.664 nan 8.360 nan 0.000 0.507 345 G N 1.294 109.929 108.800 -0.274 0.000 2.148 345 G HA2 -0.248 3.718 3.960 0.009 0.000 0.203 345 G HA3 -0.248 3.718 3.960 0.009 0.000 0.203 345 G C 0.357 175.123 174.900 -0.223 0.000 0.993 345 G CA 0.480 45.469 45.100 -0.185 0.000 0.661 345 G HN 0.286 nan 8.290 nan 0.000 0.518 346 S N 0.416 115.906 115.700 -0.350 0.000 2.533 346 S HA 0.502 4.978 4.470 0.009 0.000 0.282 346 S C 1.619 176.276 174.600 0.095 0.000 1.304 346 S CA 0.967 59.157 58.200 -0.016 0.000 1.063 346 S CB 0.894 64.234 63.200 0.234 0.000 0.881 346 S HN 1.514 nan 8.310 nan 0.000 0.493 347 S N 3.998 119.731 115.700 0.054 0.000 2.540 347 S HA 0.215 4.691 4.470 0.009 0.000 0.218 347 S C 0.454 174.946 174.600 -0.179 0.000 0.977 347 S CA -0.530 57.630 58.200 -0.067 0.000 0.918 347 S CB -0.234 62.899 63.200 -0.112 0.000 0.806 347 S HN 0.825 nan 8.310 nan 0.000 0.496 348 H N 2.227 121.287 119.070 -0.017 0.000 2.597 348 H HA 0.298 4.859 4.556 0.010 0.000 0.370 348 H C -0.160 174.945 175.328 -0.372 0.000 1.281 348 H CA -0.174 55.702 56.048 -0.287 0.000 1.422 348 H CB 0.382 29.767 29.762 -0.628 0.000 1.524 348 H HN 0.272 nan 8.280 nan 0.000 0.607 349 N N 0.847 119.392 118.700 -0.258 0.000 2.414 349 N HA -0.017 4.729 4.740 0.009 0.000 0.256 349 N C -0.702 174.695 175.510 -0.189 0.000 1.029 349 N CA -0.266 52.700 53.050 -0.139 0.000 0.948 349 N CB 0.199 38.651 38.487 -0.059 0.000 1.102 349 N HN 0.499 nan 8.380 nan 0.000 0.496 350 W N 1.941 123.322 121.300 0.136 0.000 2.966 350 W HA 0.182 4.848 4.660 0.009 0.000 0.406 350 W C 1.655 178.119 176.519 -0.091 0.000 1.027 350 W CA -0.438 56.916 57.345 0.015 0.000 1.930 350 W CB 0.380 29.815 29.460 -0.041 0.000 1.144 350 W HN 0.673 nan 8.180 nan 0.000 0.626 351 Q N 0.438 120.362 119.800 0.206 0.000 2.291 351 Q HA -0.262 4.084 4.340 0.009 0.000 0.206 351 Q C 1.932 178.005 176.000 0.122 0.000 0.976 351 Q CA 1.926 57.806 55.803 0.128 0.000 0.875 351 Q CB -0.696 28.102 28.738 0.100 0.000 0.927 351 Q HN 0.449 nan 8.270 nan 0.000 0.450 352 H N 0.998 120.142 119.070 0.123 0.000 2.387 352 H HA -0.114 4.447 4.556 0.009 0.000 0.299 352 H C 1.936 177.354 175.328 0.150 0.000 1.099 352 H CA 1.423 57.548 56.048 0.128 0.000 1.315 352 H CB -0.751 29.101 29.762 0.151 0.000 1.380 352 H HN 0.358 nan 8.280 nan 0.000 0.513 353 I N 1.862 122.299 120.570 -0.221 0.000 2.264 353 I HA -0.235 3.940 4.170 0.009 0.000 0.248 353 I C 2.342 178.449 176.117 -0.016 0.000 1.111 353 I CA 2.114 63.350 61.300 -0.107 0.000 1.382 353 I CB -0.411 37.497 38.000 -0.154 0.000 1.060 353 I HN 0.434 nan 8.210 nan 0.000 0.418 354 T N -3.343 111.208 114.554 -0.004 0.000 3.054 354 T HA 0.003 4.359 4.350 0.009 0.000 0.259 354 T C 1.345 176.060 174.700 0.025 0.000 1.092 354 T CA 0.397 62.501 62.100 0.006 0.000 1.121 354 T CB -0.129 68.740 68.868 0.002 0.000 0.912 354 T HN 0.184 nan 8.240 nan 0.000 0.489 355 D N 1.455 121.886 120.400 0.053 0.000 2.249 355 D HA 0.066 4.712 4.640 0.009 0.000 0.205 355 D C 1.001 177.343 176.300 0.071 0.000 0.962 355 D CA 0.500 54.535 54.000 0.059 0.000 0.860 355 D CB -0.059 40.784 40.800 0.072 0.000 0.955 355 D HN 0.543 nan 8.370 nan 0.000 0.505 356 Q N 0.079 119.935 119.800 0.093 0.000 2.417 356 Q HA 0.425 4.770 4.340 0.009 0.000 0.241 356 Q C -0.257 175.784 176.000 0.068 0.000 1.008 356 Q CA 0.163 56.031 55.803 0.108 0.000 0.901 356 Q CB 1.506 30.333 28.738 0.148 0.000 1.259 356 Q HN 0.068 nan 8.270 nan 0.000 0.489 357 I N 0.599 121.216 120.570 0.080 0.000 2.545 357 I HA 0.615 4.791 4.170 0.009 0.000 0.292 357 I C 0.313 176.439 176.117 0.015 0.000 1.040 357 I CA -0.129 61.198 61.300 0.045 0.000 1.068 357 I CB 2.043 40.090 38.000 0.078 0.000 1.251 357 I HN 0.808 nan 8.210 nan 0.000 0.424 358 G N 4.403 113.167 108.800 -0.060 0.000 2.610 358 G HA2 -0.217 3.749 3.960 0.009 0.000 0.304 358 G HA3 -0.217 3.749 3.960 0.009 0.000 0.304 358 G C 0.233 175.032 174.900 -0.167 0.000 1.309 358 G CA 0.042 45.056 45.100 -0.143 0.000 0.906 358 G HN 0.613 nan 8.290 nan 0.000 0.521 359 M N -0.870 118.576 119.600 -0.257 0.000 2.229 359 M HA 0.254 4.739 4.480 0.009 0.000 0.264 359 M C 0.305 176.304 176.300 -0.501 0.000 1.063 359 M CA 1.205 56.275 55.300 -0.383 0.000 1.114 359 M CB -0.069 32.266 32.600 -0.442 0.000 1.387 359 M HN 0.316 nan 8.290 nan 0.000 0.420 360 F N -0.808 119.138 119.950 -0.008 0.000 2.421 360 F HA 0.333 4.866 4.527 0.009 0.000 0.337 360 F C -0.025 175.834 175.800 0.097 0.000 1.105 360 F CA -1.222 56.810 58.000 0.053 0.000 1.049 360 F CB 1.036 40.068 39.000 0.054 0.000 1.139 360 F HN -0.100 nan 8.300 nan 0.000 0.479 361 C N 5.062 124.562 119.300 0.333 0.000 2.396 361 C HA 0.599 5.064 4.460 0.009 0.000 0.321 361 C C -0.899 174.327 174.990 0.393 0.000 1.233 361 C CA -0.983 58.211 59.018 0.292 0.000 1.440 361 C CB -0.631 27.209 27.740 0.167 0.000 2.110 361 C HN 0.644 nan 8.230 nan 0.000 0.473 362 F N 5.363 125.400 119.950 0.144 0.000 2.404 362 F HA 0.268 4.801 4.527 0.009 0.000 0.359 362 F C 1.956 177.913 175.800 0.262 0.000 1.134 362 F CA 0.135 58.204 58.000 0.116 0.000 1.160 362 F CB 1.384 40.352 39.000 -0.053 0.000 1.186 362 F HN 0.816 nan 8.300 nan 0.000 0.526 363 T N -0.328 114.359 114.554 0.221 0.000 2.951 363 T HA 0.152 4.508 4.350 0.009 0.000 0.268 363 T C 1.786 176.754 174.700 0.447 0.000 1.073 363 T CA 0.873 63.189 62.100 0.360 0.000 1.134 363 T CB -0.269 68.715 68.868 0.194 0.000 0.884 363 T HN 0.943 nan 8.240 nan 0.000 0.479 364 G N 1.039 109.960 108.800 0.202 0.000 2.195 364 G HA2 -0.199 3.767 3.960 0.009 0.000 0.246 364 G HA3 -0.199 3.767 3.960 0.009 0.000 0.246 364 G C -0.002 174.926 174.900 0.047 0.000 0.984 364 G CA 0.001 45.164 45.100 0.106 0.000 0.633 364 G HN 0.643 nan 8.290 nan 0.000 0.525 365 L N 0.810 122.074 121.223 0.067 0.000 2.485 365 L HA 0.350 4.696 4.340 0.009 0.000 0.275 365 L C 1.017 177.878 176.870 -0.016 0.000 1.207 365 L CA 0.201 55.061 54.840 0.033 0.000 0.855 365 L CB 0.427 42.510 42.059 0.039 0.000 1.114 365 L HN 0.152 nan 8.230 nan 0.000 0.485 366 K N 3.448 123.840 120.400 -0.012 0.000 2.090 366 K HA 0.259 4.585 4.320 0.009 0.000 0.249 366 K C -1.688 174.903 176.600 -0.015 0.000 0.995 366 K CA -1.387 54.892 56.287 -0.014 0.000 0.914 366 K CB 0.475 32.969 32.500 -0.009 0.000 1.057 366 K HN 0.186 nan 8.250 nan 0.000 0.462 367 P HA -0.290 nan 4.420 nan 0.000 0.215 367 P C 0.780 178.079 177.300 -0.002 0.000 1.163 367 P CA 1.502 64.598 63.100 -0.007 0.000 0.894 367 P CB 0.136 31.836 31.700 -0.000 0.000 0.791 368 E N 0.259 120.460 120.200 0.001 0.000 2.204 368 E HA -0.232 4.124 4.350 0.009 0.000 0.195 368 E C 1.791 178.394 176.600 0.004 0.000 0.990 368 E CA 1.333 57.735 56.400 0.004 0.000 0.821 368 E CB -1.116 28.587 29.700 0.005 0.000 0.750 368 E HN 0.470 nan 8.360 nan 0.000 0.477 369 Q N 0.720 120.521 119.800 0.001 0.000 2.137 369 Q HA -0.009 4.336 4.340 0.009 0.000 0.198 369 Q C 2.541 178.540 176.000 -0.001 0.000 0.960 369 Q CA 1.213 57.017 55.803 0.002 0.000 0.847 369 Q CB -0.037 28.700 28.738 -0.000 0.000 0.915 369 Q HN 0.134 nan 8.270 nan 0.000 0.448 370 V N 1.656 121.566 119.914 -0.008 0.000 2.295 370 V HA -0.262 3.863 4.120 0.009 0.000 0.246 370 V C 2.011 178.099 176.094 -0.009 0.000 1.049 370 V CA 1.957 64.248 62.300 -0.014 0.000 1.024 370 V CB -0.537 31.277 31.823 -0.016 0.000 0.648 370 V HN 0.344 nan 8.190 nan 0.000 0.447 371 E N -0.232 119.968 120.200 -0.000 0.000 2.058 371 E HA -0.243 4.113 4.350 0.009 0.000 0.194 371 E C 2.523 179.124 176.600 0.002 0.000 0.997 371 E CA 1.286 57.688 56.400 0.003 0.000 0.801 371 E CB -0.200 29.506 29.700 0.009 0.000 0.746 371 E HN 0.470 nan 8.360 nan 0.000 0.450 372 R N 0.335 120.842 120.500 0.013 0.000 2.091 372 R HA -0.137 4.208 4.340 0.009 0.000 0.238 372 R C 2.493 178.835 176.300 0.071 0.000 1.136 372 R CA 0.989 57.109 56.100 0.033 0.000 0.959 372 R CB -0.298 30.030 30.300 0.045 0.000 0.856 372 R HN 0.206 nan 8.270 nan 0.000 0.437 373 L N -0.396 120.863 121.223 0.060 0.000 2.056 373 L HA -0.170 4.176 4.340 0.009 0.000 0.207 373 L C 2.394 179.268 176.870 0.006 0.000 1.078 373 L CA 1.403 56.295 54.840 0.088 0.000 0.749 373 L CB -0.601 41.451 42.059 -0.012 0.000 0.901 373 L HN 0.228 nan 8.230 nan 0.000 0.433 374 T N -0.627 113.872 114.554 -0.092 0.000 2.614 374 T HA -0.188 4.168 4.350 0.009 0.000 0.263 374 T C 1.932 176.534 174.700 -0.163 0.000 1.055 374 T CA 1.279 63.226 62.100 -0.255 0.000 1.162 374 T CB -0.098 68.662 68.868 -0.179 0.000 0.863 374 T HN 0.062 nan 8.240 nan 0.000 0.414 375 K N 1.356 121.716 120.400 -0.068 0.000 2.001 375 K HA -0.086 4.240 4.320 0.009 0.000 0.214 375 K C 2.270 178.818 176.600 -0.086 0.000 1.050 375 K CA 1.610 57.869 56.287 -0.048 0.000 0.934 375 K CB -0.260 32.222 32.500 -0.030 0.000 0.718 375 K HN 0.526 nan 8.250 nan 0.000 0.443 376 E N -1.794 118.326 120.200 -0.134 0.000 2.400 376 E HA 0.047 4.402 4.350 0.009 0.000 0.195 376 E C 0.803 177.061 176.600 -0.570 0.000 1.012 376 E CA 0.388 56.577 56.400 -0.351 0.000 0.875 376 E CB 0.199 29.591 29.700 -0.514 0.000 0.859 376 E HN 0.223 nan 8.360 nan 0.000 0.498 377 F N -0.281 119.663 119.950 -0.010 0.000 2.767 377 F HA 0.246 4.779 4.527 0.009 0.000 0.323 377 F C 0.542 176.413 175.800 0.119 0.000 1.091 377 F CA -0.211 57.826 58.000 0.062 0.000 1.192 377 F CB 0.998 39.957 39.000 -0.070 0.000 1.056 377 F HN -0.313 nan 8.300 nan 0.000 0.571 378 S N 1.216 116.975 115.700 0.098 0.000 3.867 378 S HA -0.172 4.303 4.470 0.009 0.000 0.334 378 S C -0.177 174.409 174.600 -0.024 0.000 1.069 378 S CA 0.113 58.327 58.200 0.022 0.000 0.977 378 S CB -1.883 61.444 63.200 0.212 0.000 0.889 378 S HN 0.271 nan 8.310 nan 0.000 0.484 379 I N 1.895 122.349 120.570 -0.194 0.000 2.354 379 I HA 0.390 4.566 4.170 0.009 0.000 0.286 379 I C -0.418 175.508 176.117 -0.319 0.000 1.007 379 I CA -0.528 60.706 61.300 -0.109 0.000 1.167 379 I CB 0.914 38.901 38.000 -0.023 0.000 1.320 379 I HN 0.154 nan 8.210 nan 0.000 0.458 380 Y N 7.660 128.034 120.300 0.124 0.000 2.328 380 Y HA 0.683 5.239 4.550 0.010 0.000 0.337 380 Y C 0.337 176.255 175.900 0.031 0.000 1.008 380 Y CA -0.691 57.465 58.100 0.092 0.000 1.129 380 Y CB 1.285 39.834 38.460 0.148 0.000 1.185 380 Y HN 0.487 nan 8.280 nan 0.000 0.476 381 M N -0.161 119.528 119.600 0.149 0.000 2.732 381 M HA 0.556 5.042 4.480 0.009 0.000 0.272 381 M C -0.918 175.426 176.300 0.073 0.000 1.203 381 M CA -1.114 54.237 55.300 0.086 0.000 0.841 381 M CB 1.814 34.435 32.600 0.035 0.000 1.685 381 M HN 0.435 nan 8.290 nan 0.000 0.492 382 T N -1.286 113.297 114.554 0.048 0.000 2.898 382 T HA 0.302 4.657 4.350 0.009 0.000 0.301 382 T C 0.564 175.260 174.700 -0.007 0.000 1.049 382 T CA -0.412 61.705 62.100 0.028 0.000 1.095 382 T CB 1.069 69.949 68.868 0.021 0.000 0.976 382 T HN 0.838 nan 8.240 nan 0.000 0.539 383 K N 0.548 120.946 120.400 -0.003 0.000 2.442 383 K HA -0.049 4.277 4.320 0.009 0.000 0.198 383 K C 1.614 178.181 176.600 -0.056 0.000 1.042 383 K CA 0.800 57.076 56.287 -0.018 0.000 0.958 383 K CB -0.162 32.338 32.500 0.001 0.000 0.766 383 K HN 0.794 nan 8.250 nan 0.000 0.474 384 D N -1.353 118.994 120.400 -0.090 0.000 2.363 384 D HA 0.005 4.650 4.640 0.009 0.000 0.226 384 D C 1.035 177.095 176.300 -0.400 0.000 1.020 384 D CA 0.792 54.688 54.000 -0.173 0.000 0.892 384 D CB -0.138 40.599 40.800 -0.105 0.000 0.900 384 D HN 0.162 nan 8.370 nan 0.000 0.531 385 G N 0.735 109.368 108.800 -0.278 0.000 2.162 385 G HA2 -0.348 3.617 3.960 0.009 0.000 0.260 385 G HA3 -0.348 3.617 3.960 0.009 0.000 0.260 385 G C 0.234 174.932 174.900 -0.337 0.000 0.976 385 G CA 0.121 45.057 45.100 -0.272 0.000 0.655 385 G HN 0.629 nan 8.290 nan 0.000 0.533 386 R N 0.743 121.028 120.500 -0.359 0.000 2.298 386 R HA 0.578 4.924 4.340 0.009 0.000 0.310 386 R C 0.795 177.120 176.300 0.043 0.000 1.068 386 R CA -0.310 55.712 56.100 -0.130 0.000 0.957 386 R CB 0.135 30.462 30.300 0.044 0.000 1.003 386 R HN 0.669 nan 8.270 nan 0.000 0.454 387 I N 0.205 120.844 120.570 0.115 0.000 2.693 387 I HA 0.423 4.599 4.170 0.009 0.000 0.303 387 I C -0.516 175.730 176.117 0.215 0.000 1.025 387 I CA -0.782 60.589 61.300 0.118 0.000 1.086 387 I CB 2.227 40.255 38.000 0.047 0.000 1.268 387 I HN 0.456 nan 8.210 nan 0.000 0.440 388 S N 3.583 119.388 115.700 0.176 0.000 2.422 388 S HA 0.347 4.823 4.470 0.009 0.000 0.308 388 S C 0.747 175.344 174.600 -0.005 0.000 1.097 388 S CA -0.709 57.565 58.200 0.123 0.000 1.099 388 S CB 1.349 64.653 63.200 0.174 0.000 0.976 388 S HN 0.565 nan 8.310 nan 0.000 0.471 389 V N 5.553 125.431 119.914 -0.060 0.000 2.720 389 V HA -0.123 4.003 4.120 0.009 0.000 0.256 389 V C 2.773 178.824 176.094 -0.072 0.000 1.082 389 V CA 2.040 64.305 62.300 -0.059 0.000 1.101 389 V CB -1.427 30.358 31.823 -0.063 0.000 0.693 389 V HN 0.962 nan 8.190 nan 0.000 0.479 390 A N 0.880 123.650 122.820 -0.084 0.000 1.978 390 A HA -0.137 4.189 4.320 0.009 0.000 0.220 390 A C 2.339 179.839 177.584 -0.141 0.000 1.170 390 A CA 1.905 53.873 52.037 -0.115 0.000 0.636 390 A CB -0.955 18.001 19.000 -0.073 0.000 0.810 390 A HN 0.554 nan 8.150 nan 0.000 0.448 391 G N -1.088 107.654 108.800 -0.096 0.000 2.650 391 G HA2 0.275 4.240 3.960 0.009 0.000 0.214 391 G HA3 0.275 4.240 3.960 0.009 0.000 0.214 391 G C 0.482 175.340 174.900 -0.070 0.000 1.136 391 G CA 0.668 45.711 45.100 -0.095 0.000 0.789 391 G HN 0.303 nan 8.290 nan 0.000 0.536 392 V N 0.754 120.629 119.914 -0.065 0.000 2.546 392 V HA 0.681 4.806 4.120 0.009 0.000 0.284 392 V C 0.377 176.437 176.094 -0.056 0.000 1.050 392 V CA -0.395 61.877 62.300 -0.047 0.000 0.981 392 V CB 1.024 32.817 31.823 -0.050 0.000 0.990 392 V HN 0.381 nan 8.190 nan 0.000 0.474 393 A N 2.694 125.492 122.820 -0.037 0.000 2.469 393 A HA 0.662 4.988 4.320 0.009 0.000 0.299 393 A C 0.985 178.554 177.584 -0.025 0.000 1.098 393 A CA 0.128 52.141 52.037 -0.039 0.000 0.737 393 A CB 1.584 20.562 19.000 -0.037 0.000 1.312 393 A HN 1.067 nan 8.150 nan 0.000 0.414 394 S N 0.315 115.999 115.700 -0.027 0.000 2.400 394 S HA -0.193 4.283 4.470 0.009 0.000 0.232 394 S C 1.622 176.215 174.600 -0.011 0.000 1.025 394 S CA 2.222 60.410 58.200 -0.021 0.000 0.993 394 S CB -0.733 62.454 63.200 -0.022 0.000 0.808 394 S HN 1.624 nan 8.310 nan 0.000 0.478 395 S N 2.362 118.058 115.700 -0.008 0.000 2.527 395 S HA 0.035 4.511 4.470 0.009 0.000 0.222 395 S C 1.241 175.850 174.600 0.015 0.000 0.985 395 S CA 0.531 58.729 58.200 -0.002 0.000 0.921 395 S CB -0.543 62.652 63.200 -0.008 0.000 0.772 395 S HN 0.850 nan 8.310 nan 0.000 0.529 396 N N 0.009 118.727 118.700 0.030 0.000 2.143 396 N HA 0.153 4.899 4.740 0.009 0.000 0.222 396 N C 0.985 176.553 175.510 0.097 0.000 1.264 396 N CA 0.134 53.237 53.050 0.088 0.000 0.897 396 N CB -0.256 38.287 38.487 0.093 0.000 1.092 396 N HN 0.173 nan 8.380 nan 0.000 0.516 397 V N 0.726 120.659 119.914 0.031 0.000 2.392 397 V HA -0.061 4.065 4.120 0.009 0.000 0.249 397 V C 2.069 178.157 176.094 -0.011 0.000 1.059 397 V CA 2.459 64.754 62.300 -0.009 0.000 1.051 397 V CB -0.977 30.826 31.823 -0.033 0.000 0.658 397 V HN 0.470 nan 8.190 nan 0.000 0.455 398 G N -1.754 107.058 108.800 0.019 0.000 2.421 398 G HA2 -0.346 3.620 3.960 0.009 0.000 0.216 398 G HA3 -0.346 3.620 3.960 0.009 0.000 0.216 398 G C 1.514 176.446 174.900 0.053 0.000 1.171 398 G CA 1.154 46.265 45.100 0.019 0.000 0.775 398 G HN 0.612 nan 8.290 nan 0.000 0.543 399 Y N 0.988 121.273 120.300 -0.026 0.000 2.128 399 Y HA -0.106 4.449 4.550 0.009 0.000 0.284 399 Y C 2.483 178.366 175.900 -0.027 0.000 1.154 399 Y CA 1.662 59.761 58.100 -0.002 0.000 1.149 399 Y CB -0.521 37.947 38.460 0.014 0.000 0.976 399 Y HN 0.137 nan 8.280 nan 0.000 0.505 400 L N 0.723 121.856 121.223 -0.150 0.000 2.079 400 L HA -0.092 4.254 4.340 0.009 0.000 0.210 400 L C 2.363 179.048 176.870 -0.309 0.000 1.081 400 L CA 2.162 56.840 54.840 -0.269 0.000 0.752 400 L CB -1.315 40.668 42.059 -0.126 0.000 0.896 400 L HN 0.272 nan 8.230 nan 0.000 0.433 401 A N -1.256 121.430 122.820 -0.223 0.000 1.877 401 A HA -0.288 4.037 4.320 0.009 0.000 0.216 401 A C 2.272 179.731 177.584 -0.209 0.000 1.186 401 A CA 1.700 53.593 52.037 -0.240 0.000 0.620 401 A CB -1.074 17.820 19.000 -0.177 0.000 0.822 401 A HN 0.726 nan 8.150 nan 0.000 0.443 402 H N 0.165 119.082 119.070 -0.254 0.000 2.290 402 H HA -0.055 4.506 4.556 0.009 0.000 0.298 402 H C 2.179 177.258 175.328 -0.416 0.000 1.087 402 H CA 2.379 58.293 56.048 -0.223 0.000 1.291 402 H CB -0.355 29.299 29.762 -0.180 0.000 1.369 402 H HN 0.377 nan 8.280 nan 0.000 0.492 403 A N 0.571 122.880 122.820 -0.850 0.000 1.902 403 A HA -0.109 4.217 4.320 0.009 0.000 0.217 403 A C 2.635 179.757 177.584 -0.771 0.000 1.181 403 A CA 1.703 52.909 52.037 -1.384 0.000 0.623 403 A CB -0.831 17.280 19.000 -1.481 0.000 0.818 403 A HN 0.546 nan 8.150 nan 0.000 0.443 404 I N -1.343 118.928 120.570 -0.498 0.000 2.315 404 I HA -0.241 3.934 4.170 0.009 0.000 0.248 404 I C 2.515 178.537 176.117 -0.160 0.000 1.117 404 I CA 1.682 62.797 61.300 -0.309 0.000 1.404 404 I CB -0.429 37.347 38.000 -0.373 0.000 1.071 404 I HN 0.548 nan 8.210 nan 0.000 0.419 405 H N 1.123 120.025 119.070 -0.281 0.000 2.326 405 H HA -0.046 4.515 4.556 0.009 0.000 0.301 405 H C 1.372 176.629 175.328 -0.118 0.000 1.081 405 H CA 1.070 57.042 56.048 -0.127 0.000 1.334 405 H CB -0.029 29.656 29.762 -0.128 0.000 1.385 405 H HN 0.134 nan 8.280 nan 0.000 0.504 409 T N -1.075 113.478 114.554 -0.001 0.000 3.037 409 T HA 0.164 4.520 4.350 0.009 0.000 0.252 409 T C 0.995 175.797 174.700 0.169 0.000 1.073 409 T CA 0.655 62.790 62.100 0.059 0.000 1.091 409 T CB 0.155 69.074 68.868 0.085 0.000 0.935 409 T HN 0.647 nan 8.240 nan 0.000 0.488 410 K N 0.000 120.442 120.400 0.070 0.000 2.780 410 K HA 0.000 4.326 4.320 0.009 0.000 0.191 410 K CA 0.000 56.325 56.287 0.063 0.000 0.838 410 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543