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 1fuj_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGHEAQPH SRPYMASLQM RXGSHFcGGT LIHPSFVLTA AHcLRDILVN DATA SEQUENCE VVLGAHNVRT QEPTQQHFSV AQVFLXNNYD AENKLNDILL IQLSSPANLS DATA SEQUENCE ASVATVQLPQ QDQPVPHGTQ cLAMGWGRVG AHDXPPAQVL QELNVTVVTF DATA SEQUENCE FXcXXXXXXX XRPHNIcTFV RKAGICFGDS GGPLIcDXXX XGIIQGIDSF DATA SEQUENCE VIWGATRLFP DFFTRVALYV DWIRSTLR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 17 V N 4.032 123.934 119.914 -0.021 0.000 2.686 17 V HA 0.645 4.782 4.120 0.029 0.000 0.295 17 V C 1.407 177.495 176.094 -0.010 0.000 1.057 17 V CA 0.625 62.919 62.300 -0.011 0.000 1.012 17 V CB 1.326 33.129 31.823 -0.032 0.000 1.006 17 V HN 1.110 nan 8.190 nan 0.000 0.477 18 G N 2.959 111.764 108.800 0.008 0.000 2.180 18 G HA2 -0.183 3.794 3.960 0.029 0.000 0.263 18 G HA3 -0.183 3.794 3.960 0.029 0.000 0.263 18 G C 0.561 175.482 174.900 0.035 0.000 0.989 18 G CA 0.387 45.496 45.100 0.015 0.000 0.692 18 G HN 1.336 nan 8.290 nan 0.000 0.526 19 G N -0.659 108.155 108.800 0.024 0.000 2.509 19 G HA2 0.695 4.673 3.960 0.029 0.000 0.269 19 G HA3 0.695 4.673 3.960 0.029 0.000 0.269 19 G C -0.035 174.918 174.900 0.088 0.000 1.416 19 G CA 0.015 45.127 45.100 0.019 0.000 1.052 19 G HN 1.193 nan 8.290 nan 0.000 0.542 20 H N -1.822 117.226 119.070 -0.036 0.000 2.977 20 H HA 0.496 5.069 4.556 0.028 0.000 0.350 20 H C -1.144 174.159 175.328 -0.043 0.000 1.238 20 H CA -0.771 55.260 56.048 -0.029 0.000 1.124 20 H CB 1.370 31.119 29.762 -0.022 0.000 1.866 20 H HN 0.514 nan 8.280 nan 0.000 0.550 21 E N 0.910 121.122 120.200 0.021 0.000 2.338 21 E HA 0.463 4.831 4.350 0.029 0.000 0.272 21 E C -0.352 176.230 176.600 -0.030 0.000 1.029 21 E CA -0.540 55.840 56.400 -0.034 0.000 0.872 21 E CB 0.880 30.608 29.700 0.046 0.000 1.015 21 E HN 0.664 nan 8.360 nan 0.000 0.417 22 A N 4.250 127.024 122.820 -0.076 0.000 2.313 22 A HA 0.140 4.478 4.320 0.029 0.000 0.261 22 A C -0.033 177.559 177.584 0.013 0.000 1.090 22 A CA -0.474 51.527 52.037 -0.060 0.000 0.807 22 A CB 0.667 19.589 19.000 -0.130 0.000 1.055 22 A HN 0.683 nan 8.150 nan 0.000 0.492 23 Q N 0.415 120.189 119.800 -0.044 0.000 2.314 23 Q HA 0.234 4.592 4.340 0.029 0.000 0.258 23 Q C -2.298 173.562 176.000 -0.234 0.000 0.954 23 Q CA -1.596 54.144 55.803 -0.104 0.000 0.890 23 Q CB 0.441 29.140 28.738 -0.065 0.000 1.210 23 Q HN 0.353 nan 8.270 nan 0.000 0.410 24 P HA -0.108 nan 4.420 nan 0.000 0.260 24 P C -0.592 176.427 177.300 -0.469 0.000 1.172 24 P CA 0.772 63.329 63.100 -0.905 0.000 0.760 24 P CB 0.226 31.406 31.700 -0.866 0.000 0.773 25 H N 0.270 119.274 119.070 -0.110 0.000 3.179 25 H HA -0.168 4.406 4.556 0.030 0.000 0.250 25 H C 1.081 176.356 175.328 -0.089 0.000 1.142 25 H CA 1.331 57.341 56.048 -0.063 0.000 1.165 25 H CB -2.138 27.595 29.762 -0.047 0.000 1.253 25 H HN 0.550 nan 8.280 nan 0.000 0.325 26 S N -0.176 115.488 115.700 -0.059 0.000 2.607 26 S HA 0.169 4.656 4.470 0.029 0.000 0.224 26 S C 1.123 175.650 174.600 -0.121 0.000 0.969 26 S CA 0.437 58.600 58.200 -0.061 0.000 0.927 26 S CB 0.227 63.392 63.200 -0.059 0.000 0.772 26 S HN 0.340 nan 8.310 nan 0.000 0.533 27 R N 1.285 121.639 120.500 -0.242 0.000 2.593 27 R HA 0.329 4.687 4.340 0.029 0.000 0.258 27 R C -2.391 173.457 176.300 -0.754 0.000 1.410 27 R CA -1.357 54.367 56.100 -0.626 0.000 1.537 27 R CB 1.000 31.004 30.300 -0.493 0.000 1.362 27 R HN 0.175 nan 8.270 nan 0.000 0.734 28 P HA -0.178 nan 4.420 nan 0.000 0.234 28 P C -0.043 177.193 177.300 -0.107 0.000 1.162 28 P CA 1.072 64.079 63.100 -0.156 0.000 0.759 28 P CB 0.007 31.699 31.700 -0.013 0.000 0.813 29 Y N -4.477 115.855 120.300 0.052 0.000 2.458 29 Y HA 0.463 5.030 4.550 0.029 0.000 0.256 29 Y C 1.025 176.965 175.900 0.067 0.000 1.159 29 Y CA -1.161 56.966 58.100 0.045 0.000 1.261 29 Y CB -0.737 37.739 38.460 0.027 0.000 1.119 29 Y HN -0.260 nan 8.280 nan 0.000 0.524 30 M N 2.707 122.270 119.600 -0.062 0.000 2.251 30 M HA 0.411 4.909 4.480 0.029 0.000 0.346 30 M C -0.100 176.345 176.300 0.242 0.000 1.499 30 M CA -1.228 54.124 55.300 0.087 0.000 1.128 30 M CB -0.299 32.275 32.600 -0.044 0.000 1.809 30 M HN 0.397 nan 8.290 nan 0.000 0.464 31 A N 3.539 126.510 122.820 0.252 0.000 2.312 31 A HA 0.675 5.013 4.320 0.029 0.000 0.326 31 A C -0.218 177.524 177.584 0.264 0.000 1.172 31 A CA -0.596 51.560 52.037 0.198 0.000 0.821 31 A CB 0.927 19.986 19.000 0.098 0.000 1.166 31 A HN 0.696 nan 8.150 nan 0.000 0.493 32 S N 1.709 117.458 115.700 0.081 0.000 2.456 32 S HA 0.567 5.055 4.470 0.029 0.000 0.316 32 S C -1.033 173.517 174.600 -0.083 0.000 1.089 32 S CA -0.481 57.728 58.200 0.015 0.000 1.101 32 S CB 0.027 63.012 63.200 -0.359 0.000 0.995 32 S HN 0.542 nan 8.310 nan 0.000 0.468 33 L N 5.268 126.318 121.223 -0.289 0.000 2.264 33 L HA 0.541 4.899 4.340 0.029 0.000 0.289 33 L C 0.252 176.668 176.870 -0.757 0.000 1.044 33 L CA 0.564 55.060 54.840 -0.573 0.000 0.807 33 L CB 1.263 42.821 42.059 -0.835 0.000 1.192 33 L HN 0.770 nan 8.230 nan 0.000 0.425 34 Q N 2.107 121.785 119.800 -0.203 0.000 2.668 34 Q HA 0.578 4.936 4.340 0.029 0.000 0.298 34 Q C -1.184 175.044 176.000 0.381 0.000 1.071 34 Q CA -1.176 54.730 55.803 0.171 0.000 0.789 34 Q CB 2.255 31.044 28.738 0.085 0.000 1.497 34 Q HN 0.367 nan 8.270 nan 0.000 0.460 35 M N 1.244 121.000 119.600 0.260 0.000 2.144 35 M HA 0.266 4.764 4.480 0.029 0.000 0.356 35 M C -0.035 176.308 176.300 0.072 0.000 1.217 35 M CA 0.144 55.520 55.300 0.127 0.000 1.087 35 M CB 0.825 33.449 32.600 0.039 0.000 1.609 35 M HN 0.399 nan 8.290 nan 0.000 0.467 39 S N 0.917 116.653 115.700 0.059 0.000 3.188 39 S HA 0.131 4.619 4.470 0.029 0.000 0.257 39 S C 0.550 175.250 174.600 0.168 0.000 1.163 39 S CA -0.136 58.126 58.200 0.103 0.000 1.259 39 S CB -0.915 62.340 63.200 0.092 0.000 0.995 39 S HN 0.616 nan 8.310 nan 0.000 0.474 40 H N 1.096 120.182 119.070 0.027 0.000 3.070 40 H HA 0.237 4.810 4.556 0.029 0.000 0.313 40 H C 0.434 175.853 175.328 0.152 0.000 0.997 40 H CA 0.495 56.530 56.048 -0.021 0.000 1.438 40 H CB 0.118 29.789 29.762 -0.151 0.000 1.455 40 H HN 0.571 nan 8.280 nan 0.000 0.575 41 F N 0.973 120.565 119.950 -0.597 0.000 2.880 41 F HA 0.418 4.963 4.527 0.030 0.000 0.346 41 F C -0.543 175.043 175.800 -0.357 0.000 1.054 41 F CA -0.743 57.061 58.000 -0.327 0.000 1.151 41 F CB -0.030 38.884 39.000 -0.143 0.000 1.066 41 F HN 0.475 nan 8.300 nan 0.000 0.566 42 c N 0.721 118.741 118.600 -0.967 0.000 3.285 42 c HA 0.782 5.370 4.570 0.029 0.000 0.325 42 c C 0.561 174.470 174.090 -0.302 0.000 1.304 42 c CA -0.522 55.529 56.329 -0.463 0.000 1.319 42 c CB 1.193 43.481 42.510 -0.370 0.000 1.640 42 c HN 0.703 nan 8.230 nan 0.000 0.477 43 G N 0.183 109.017 108.800 0.057 0.000 2.511 43 G HA2 0.779 4.757 3.960 0.029 0.000 0.316 43 G HA3 0.779 4.757 3.960 0.029 0.000 0.316 43 G C -0.287 174.673 174.900 0.099 0.000 1.210 43 G CA 0.233 45.469 45.100 0.226 0.000 0.969 43 G HN 1.318 nan 8.290 nan 0.000 0.492 44 G N -1.857 107.034 108.800 0.153 0.000 2.682 44 G HA2 0.609 4.586 3.960 0.029 0.000 0.290 44 G HA3 0.609 4.586 3.960 0.029 0.000 0.290 44 G C -1.386 173.600 174.900 0.144 0.000 1.425 44 G CA -0.414 44.747 45.100 0.102 0.000 0.807 44 G HN 0.721 nan 8.290 nan 0.000 0.482 45 T N 0.629 115.259 114.554 0.127 0.000 3.011 45 T HA 0.363 4.730 4.350 0.029 0.000 0.303 45 T C -0.913 173.864 174.700 0.128 0.000 0.997 45 T CA -0.387 61.809 62.100 0.160 0.000 1.007 45 T CB 1.675 70.629 68.868 0.145 0.000 1.017 45 T HN 0.516 nan 8.240 nan 0.000 0.443 46 L N 5.130 126.440 121.223 0.144 0.000 2.433 46 L HA 0.413 4.771 4.340 0.029 0.000 0.275 46 L C 0.573 177.510 176.870 0.112 0.000 1.128 46 L CA 0.193 55.096 54.840 0.105 0.000 0.875 46 L CB -0.142 41.966 42.059 0.081 0.000 1.171 46 L HN 0.754 nan 8.230 nan 0.000 0.463 47 I N 1.763 122.402 120.570 0.114 0.000 4.240 47 I HA 0.419 4.606 4.170 0.029 0.000 0.331 47 I C 0.046 176.251 176.117 0.147 0.000 1.381 47 I CA -0.172 61.179 61.300 0.085 0.000 1.136 47 I CB -0.094 37.935 38.000 0.048 0.000 1.137 47 I HN 0.572 nan 8.210 nan 0.000 0.411 48 H N 0.331 119.430 119.070 0.048 0.000 3.005 48 H HA 0.238 4.811 4.556 0.029 0.000 0.311 48 H C -2.834 172.526 175.328 0.054 0.000 1.366 48 H CA -0.855 55.232 56.048 0.065 0.000 1.210 48 H CB 1.854 31.689 29.762 0.121 0.000 1.894 48 H HN -0.350 nan 8.280 nan 0.000 0.520 49 P HA -0.084 nan 4.420 nan 0.000 0.216 49 P C 0.591 177.946 177.300 0.091 0.000 1.153 49 P CA 1.991 65.080 63.100 -0.018 0.000 0.858 49 P CB 0.254 31.877 31.700 -0.128 0.000 0.789 50 S N -2.552 113.365 115.700 0.363 0.000 2.575 50 S HA 0.295 4.783 4.470 0.029 0.000 0.237 50 S C -0.099 174.287 174.600 -0.357 0.000 0.975 50 S CA -0.180 57.989 58.200 -0.051 0.000 0.960 50 S CB -0.347 62.760 63.200 -0.154 0.000 0.822 50 S HN -0.030 nan 8.310 nan 0.000 0.472 51 F N 0.826 120.796 119.950 0.033 0.000 2.557 51 F HA 0.527 5.072 4.527 0.030 0.000 0.316 51 F C -0.380 175.402 175.800 -0.031 0.000 1.141 51 F CA -0.903 57.065 58.000 -0.054 0.000 0.922 51 F CB 1.693 40.592 39.000 -0.168 0.000 1.194 51 F HN -0.208 nan 8.300 nan 0.000 0.443 52 V N 4.717 124.727 119.914 0.160 0.000 2.459 52 V HA 0.466 4.604 4.120 0.029 0.000 0.295 52 V C -0.943 175.225 176.094 0.125 0.000 1.029 52 V CA -0.770 61.588 62.300 0.097 0.000 0.874 52 V CB 2.019 33.858 31.823 0.027 0.000 0.985 52 V HN 0.532 nan 8.190 nan 0.000 0.438 53 L N 5.314 126.598 121.223 0.100 0.000 2.295 53 L HA 0.818 5.176 4.340 0.029 0.000 0.285 53 L C -0.013 176.905 176.870 0.080 0.000 1.035 53 L CA 1.046 55.940 54.840 0.091 0.000 0.806 53 L CB 1.688 43.791 42.059 0.073 0.000 1.214 53 L HN 0.824 nan 8.230 nan 0.000 0.426 54 T N 2.955 117.550 114.554 0.068 0.000 2.671 54 T HA 0.797 5.165 4.350 0.029 0.000 0.300 54 T C -1.364 173.330 174.700 -0.011 0.000 1.238 54 T CA -0.073 62.043 62.100 0.026 0.000 1.020 54 T CB 1.186 70.050 68.868 -0.007 0.000 1.503 54 T HN 0.817 nan 8.240 nan 0.000 0.497 55 A N 0.689 123.455 122.820 -0.091 0.000 2.331 55 A HA 0.697 5.035 4.320 0.029 0.000 0.283 55 A C 1.474 178.888 177.584 -0.283 0.000 1.142 55 A CA 0.253 52.188 52.037 -0.170 0.000 0.812 55 A CB 0.250 19.080 19.000 -0.282 0.000 1.074 55 A HN 1.198 nan 8.150 nan 0.000 0.497 56 A N 1.383 124.009 122.820 -0.323 0.000 2.076 56 A HA -0.178 4.160 4.320 0.029 0.000 0.220 56 A C 1.722 178.995 177.584 -0.517 0.000 1.160 56 A CA 1.835 53.585 52.037 -0.478 0.000 0.653 56 A CB -0.937 17.574 19.000 -0.816 0.000 0.801 56 A HN 1.073 nan 8.150 nan 0.000 0.455 57 H N -2.765 116.049 119.070 -0.427 0.000 2.535 57 H HA 0.004 4.577 4.556 0.029 0.000 0.273 57 H C 1.823 177.137 175.328 -0.022 0.000 0.983 57 H CA 1.042 56.977 56.048 -0.188 0.000 1.238 57 H CB -0.646 29.113 29.762 -0.005 0.000 1.412 57 H HN 0.401 nan 8.280 nan 0.000 0.562 58 c N 0.969 119.373 118.600 -0.328 0.000 2.435 58 c HA -0.019 4.569 4.570 0.029 0.000 0.279 58 c C 1.856 176.022 174.090 0.127 0.000 1.321 58 c CA 0.348 56.642 56.329 -0.059 0.000 1.752 58 c CB -0.715 41.725 42.510 -0.117 0.000 1.959 58 c HN 0.405 nan 8.230 nan 0.000 0.500 59 L N 0.134 121.378 121.223 0.034 0.000 3.017 59 L HA 0.253 4.611 4.340 0.029 0.000 0.255 59 L C 1.958 178.839 176.870 0.019 0.000 1.247 59 L CA 0.479 55.350 54.840 0.052 0.000 1.038 59 L CB -0.843 41.242 42.059 0.042 0.000 1.380 59 L HN 0.167 nan 8.230 nan 0.000 0.548 60 R N 0.496 121.012 120.500 0.028 0.000 2.082 60 R HA -0.122 4.235 4.340 0.029 0.000 0.228 60 R C 1.190 177.505 176.300 0.025 0.000 1.140 60 R CA 2.223 58.355 56.100 0.052 0.000 0.920 60 R CB -0.102 30.260 30.300 0.103 0.000 0.828 60 R HN 0.432 nan 8.270 nan 0.000 0.430 61 D N 0.946 121.347 120.400 0.002 0.000 2.092 61 D HA -0.081 4.576 4.640 0.029 0.000 0.203 61 D C 1.358 177.629 176.300 -0.049 0.000 0.978 61 D CA 0.785 54.768 54.000 -0.028 0.000 0.861 61 D CB -0.960 39.808 40.800 -0.053 0.000 1.005 61 D HN 0.301 nan 8.370 nan 0.000 0.450 62 I N -1.424 119.089 120.570 -0.096 0.000 3.632 62 I HA -0.127 4.061 4.170 0.029 0.000 0.263 62 I C 0.109 176.199 176.117 -0.045 0.000 1.338 62 I CA -0.302 60.931 61.300 -0.112 0.000 1.266 62 I CB -0.055 37.806 38.000 -0.232 0.000 1.369 62 I HN 0.194 nan 8.210 nan 0.000 0.650 63 L N -1.254 119.976 121.223 0.011 0.000 5.044 63 L HA -0.159 4.199 4.340 0.029 0.000 0.412 63 L C 0.226 177.129 176.870 0.054 0.000 0.971 63 L CA 1.021 55.869 54.840 0.014 0.000 1.411 63 L CB -2.896 39.155 42.059 -0.013 0.000 1.884 63 L HN 0.586 nan 8.230 nan 0.000 0.631 64 V N 0.727 120.692 119.914 0.085 0.000 2.607 64 V HA 0.381 4.519 4.120 0.029 0.000 0.289 64 V C 0.787 176.952 176.094 0.118 0.000 1.053 64 V CA -0.100 62.295 62.300 0.158 0.000 0.996 64 V CB 1.705 33.628 31.823 0.166 0.000 0.995 64 V HN 0.432 nan 8.190 nan 0.000 0.476 65 N N 3.074 121.852 118.700 0.129 0.000 2.491 65 N HA 0.362 5.120 4.740 0.029 0.000 0.274 65 N C -1.254 174.326 175.510 0.116 0.000 1.023 65 N CA -0.535 52.586 53.050 0.117 0.000 0.902 65 N CB 1.929 40.476 38.487 0.101 0.000 1.267 65 N HN 0.436 nan 8.380 nan 0.000 0.503 66 V N 3.782 123.782 119.914 0.143 0.000 2.387 66 V HA 0.154 4.292 4.120 0.029 0.000 0.260 66 V C 0.355 176.555 176.094 0.177 0.000 1.054 66 V CA -0.486 61.883 62.300 0.115 0.000 0.967 66 V CB 0.776 32.654 31.823 0.093 0.000 1.036 66 V HN 0.355 nan 8.190 nan 0.000 0.481 67 V N 7.518 127.480 119.914 0.079 0.000 2.364 67 V HA 0.398 4.536 4.120 0.029 0.000 0.272 67 V C 0.177 176.269 176.094 -0.003 0.000 1.036 67 V CA -0.227 62.076 62.300 0.004 0.000 0.880 67 V CB 1.052 32.842 31.823 -0.055 0.000 0.991 67 V HN 0.629 nan 8.190 nan 0.000 0.460 68 L N 3.470 124.715 121.223 0.036 0.000 2.332 68 L HA 0.747 5.105 4.340 0.029 0.000 0.269 68 L C 1.380 178.281 176.870 0.052 0.000 1.016 68 L CA -0.310 54.568 54.840 0.062 0.000 0.809 68 L CB 1.182 43.286 42.059 0.076 0.000 1.280 68 L HN 0.788 nan 8.230 nan 0.000 0.447 69 G N 0.620 109.480 108.800 0.099 0.000 2.166 69 G HA2 -0.241 3.737 3.960 0.029 0.000 0.260 69 G HA3 -0.241 3.737 3.960 0.029 0.000 0.260 69 G C 0.274 175.311 174.900 0.230 0.000 0.986 69 G CA 0.290 45.469 45.100 0.132 0.000 0.683 69 G HN 0.947 nan 8.290 nan 0.000 0.527 70 A N -1.406 121.534 122.820 0.201 0.000 2.272 70 A HA 0.820 5.158 4.320 0.029 0.000 0.275 70 A C 0.639 178.449 177.584 0.376 0.000 1.096 70 A CA 1.062 53.223 52.037 0.206 0.000 0.822 70 A CB 0.905 19.873 19.000 -0.053 0.000 1.088 70 A HN 1.178 nan 8.150 nan 0.000 0.495 71 H N -0.542 118.647 119.070 0.198 0.000 1.775 71 H HA 0.168 4.741 4.556 0.029 0.000 0.164 71 H C -0.060 175.454 175.328 0.310 0.000 0.968 71 H CA 0.520 56.667 56.048 0.164 0.000 1.007 71 H CB 0.287 29.945 29.762 -0.174 0.000 0.967 71 H HN 0.565 nan 8.280 nan 0.000 0.327 72 N N 1.825 120.571 118.700 0.076 0.000 2.589 72 N HA 0.085 4.842 4.740 0.029 0.000 0.232 72 N C 1.160 176.627 175.510 -0.072 0.000 1.015 72 N CA 0.429 53.480 53.050 0.001 0.000 0.931 72 N CB 1.236 39.752 38.487 0.047 0.000 1.150 72 N HN 0.345 nan 8.380 nan 0.000 0.512 73 V N 2.184 121.922 119.914 -0.292 0.000 2.867 73 V HA 0.010 4.148 4.120 0.029 0.000 0.260 73 V C 1.473 177.453 176.094 -0.190 0.000 1.099 73 V CA 1.062 63.118 62.300 -0.407 0.000 1.122 73 V CB -0.437 30.886 31.823 -0.833 0.000 0.708 73 V HN 0.445 nan 8.190 nan 0.000 0.490 74 R N 2.083 122.512 120.500 -0.119 0.000 2.423 74 R HA 0.234 4.592 4.340 0.029 0.000 0.248 74 R C 0.585 176.876 176.300 -0.016 0.000 1.019 74 R CA 0.786 56.857 56.100 -0.048 0.000 1.119 74 R CB -0.522 29.764 30.300 -0.024 0.000 1.176 74 R HN 0.839 nan 8.270 nan 0.000 0.526 75 T N -2.950 111.598 114.554 -0.010 0.000 2.868 75 T HA 0.274 4.642 4.350 0.029 0.000 0.306 75 T C -0.572 174.147 174.700 0.031 0.000 1.224 75 T CA -1.051 61.058 62.100 0.016 0.000 1.012 75 T CB 2.175 71.060 68.868 0.029 0.000 1.221 75 T HN 0.018 nan 8.240 nan 0.000 0.499 76 Q N 1.084 120.908 119.800 0.040 0.000 2.286 76 Q HA 0.507 4.865 4.340 0.029 0.000 0.257 76 Q C -0.705 175.329 176.000 0.057 0.000 0.941 76 Q CA -0.324 55.512 55.803 0.056 0.000 0.912 76 Q CB 1.217 29.983 28.738 0.047 0.000 1.192 76 Q HN 0.672 nan 8.270 nan 0.000 0.410 77 E N 2.605 122.843 120.200 0.064 0.000 2.275 77 E HA 0.174 4.542 4.350 0.029 0.000 0.270 77 E C -1.969 174.660 176.600 0.048 0.000 0.882 77 E CA -2.094 54.348 56.400 0.070 0.000 0.758 77 E CB 1.969 31.733 29.700 0.108 0.000 1.195 77 E HN 0.361 nan 8.360 nan 0.000 0.419 78 P HA -0.233 nan 4.420 nan 0.000 0.218 78 P C 1.320 178.614 177.300 -0.010 0.000 1.146 78 P CA 1.480 64.587 63.100 0.012 0.000 0.813 78 P CB -0.027 31.677 31.700 0.007 0.000 0.778 79 T N -3.317 111.228 114.554 -0.014 0.000 2.904 79 T HA -0.099 4.269 4.350 0.029 0.000 0.267 79 T C 1.031 175.714 174.700 -0.029 0.000 1.059 79 T CA 0.285 62.346 62.100 -0.065 0.000 1.137 79 T CB -0.902 67.878 68.868 -0.146 0.000 0.879 79 T HN 0.271 nan 8.240 nan 0.000 0.467 80 Q N 1.451 121.241 119.800 -0.017 0.000 2.364 80 Q HA 0.361 4.718 4.340 0.029 0.000 0.267 80 Q C -0.580 175.321 176.000 -0.164 0.000 0.999 80 Q CA 0.197 55.943 55.803 -0.096 0.000 0.886 80 Q CB 0.380 29.021 28.738 -0.162 0.000 1.243 80 Q HN 0.521 nan 8.270 nan 0.000 0.415 81 Q N 1.469 121.157 119.800 -0.186 0.000 2.304 81 Q HA 0.325 4.683 4.340 0.029 0.000 0.270 81 Q C -1.201 174.680 176.000 -0.199 0.000 1.035 81 Q CA -0.529 55.192 55.803 -0.136 0.000 0.781 81 Q CB 1.916 30.764 28.738 0.182 0.000 1.261 81 Q HN 0.568 nan 8.270 nan 0.000 0.444 82 H N 2.163 121.153 119.070 -0.134 0.000 2.463 82 H HA 0.513 5.086 4.556 0.030 0.000 0.332 82 H C -0.834 174.294 175.328 -0.333 0.000 1.127 82 H CA -0.067 55.942 56.048 -0.065 0.000 1.238 82 H CB 0.936 30.655 29.762 -0.072 0.000 1.478 82 H HN 0.427 nan 8.280 nan 0.000 0.499 83 F N -0.010 120.007 119.950 0.111 0.000 2.629 83 F HA 0.309 4.854 4.527 0.030 0.000 0.316 83 F C 0.326 176.152 175.800 0.044 0.000 1.081 83 F CA -0.837 57.195 58.000 0.053 0.000 0.954 83 F CB 1.867 40.877 39.000 0.017 0.000 1.337 83 F HN 0.446 nan 8.300 nan 0.000 0.474 84 S N -0.343 115.472 115.700 0.191 0.000 2.704 84 S HA 0.798 5.285 4.470 0.029 0.000 0.305 84 S C -1.158 173.499 174.600 0.096 0.000 1.107 84 S CA -0.865 57.401 58.200 0.110 0.000 0.993 84 S CB 1.684 64.916 63.200 0.054 0.000 1.110 84 S HN 0.366 nan 8.310 nan 0.000 0.534 85 V N 2.397 122.346 119.914 0.058 0.000 2.389 85 V HA 0.454 4.592 4.120 0.029 0.000 0.264 85 V C 1.295 177.393 176.094 0.006 0.000 1.049 85 V CA 0.126 62.444 62.300 0.030 0.000 0.932 85 V CB -0.145 31.695 31.823 0.028 0.000 1.011 85 V HN 1.128 nan 8.190 nan 0.000 0.475 86 A N 4.420 127.234 122.820 -0.011 0.000 1.843 86 A HA 0.067 4.404 4.320 0.029 0.000 0.213 86 A C 0.959 178.513 177.584 -0.049 0.000 1.202 86 A CA 0.952 52.974 52.037 -0.025 0.000 0.607 86 A CB 0.081 19.058 19.000 -0.037 0.000 0.847 86 A HN 0.700 nan 8.150 nan 0.000 0.445 87 Q N -1.563 118.194 119.800 -0.071 0.000 2.418 87 Q HA 0.519 4.876 4.340 0.029 0.000 0.282 87 Q C -1.806 174.090 176.000 -0.174 0.000 1.044 87 Q CA -0.580 55.126 55.803 -0.162 0.000 0.813 87 Q CB 2.583 31.192 28.738 -0.214 0.000 1.428 87 Q HN 0.553 nan 8.270 nan 0.000 0.402 88 V N -1.049 118.677 119.914 -0.314 0.000 2.735 88 V HA 0.769 4.907 4.120 0.029 0.000 0.310 88 V C -1.422 174.466 176.094 -0.343 0.000 1.061 88 V CA -0.633 61.579 62.300 -0.147 0.000 0.913 88 V CB 1.464 33.270 31.823 -0.029 0.000 1.005 88 V HN 0.605 nan 8.190 nan 0.000 0.428 89 F N 4.136 124.191 119.950 0.175 0.000 2.495 89 F HA 0.868 5.412 4.527 0.029 0.000 0.327 89 F C -0.197 175.834 175.800 0.386 0.000 1.103 89 F CA -0.830 57.333 58.000 0.272 0.000 0.949 89 F CB 1.808 40.956 39.000 0.248 0.000 1.142 89 F HN 0.407 nan 8.300 nan 0.000 0.457 93 N N 1.254 119.901 118.700 -0.088 0.000 2.650 93 N HA -0.268 4.489 4.740 0.029 0.000 0.272 93 N C -0.894 174.654 175.510 0.064 0.000 1.058 93 N CA 0.720 53.772 53.050 0.002 0.000 0.765 93 N CB -1.613 36.870 38.487 -0.008 0.000 0.902 93 N HN 0.544 nan 8.380 nan 0.000 0.551 94 Y N 1.108 121.389 120.300 -0.031 0.000 2.465 94 Y HA 0.242 4.810 4.550 0.029 0.000 0.331 94 Y C 0.222 176.124 175.900 0.004 0.000 1.102 94 Y CA -0.573 57.526 58.100 -0.002 0.000 1.358 94 Y CB 0.671 39.139 38.460 0.012 0.000 1.213 94 Y HN 0.287 nan 8.280 nan 0.000 0.525 95 D N 5.477 125.611 120.400 -0.444 0.000 2.464 95 D HA 0.320 4.978 4.640 0.029 0.000 0.243 95 D C 0.247 176.120 176.300 -0.712 0.000 1.104 95 D CA 0.059 53.790 54.000 -0.449 0.000 0.883 95 D CB 1.399 42.067 40.800 -0.220 0.000 1.050 95 D HN 0.811 nan 8.370 nan 0.000 0.524 96 A N 3.761 126.045 122.820 -0.894 0.000 2.066 96 A HA -0.128 4.210 4.320 0.029 0.000 0.218 96 A C 1.738 179.134 177.584 -0.314 0.000 1.157 96 A CA 1.056 52.694 52.037 -0.665 0.000 0.670 96 A CB -0.181 18.569 19.000 -0.418 0.000 0.804 96 A HN 0.696 nan 8.150 nan 0.000 0.453 97 E N -0.589 119.453 120.200 -0.263 0.000 2.112 97 E HA -0.082 4.286 4.350 0.029 0.000 0.190 97 E C 1.030 177.509 176.600 -0.202 0.000 0.979 97 E CA 0.939 57.222 56.400 -0.195 0.000 0.814 97 E CB -0.299 29.313 29.700 -0.147 0.000 0.762 97 E HN 0.403 nan 8.360 nan 0.000 0.460 98 N N 0.786 119.366 118.700 -0.201 0.000 2.353 98 N HA 0.047 4.804 4.740 0.029 0.000 0.185 98 N C -0.415 174.989 175.510 -0.177 0.000 1.098 98 N CA 0.264 53.207 53.050 -0.178 0.000 0.872 98 N CB 0.373 38.767 38.487 -0.154 0.000 0.970 98 N HN 0.139 nan 8.380 nan 0.000 0.467 99 K N 0.324 120.611 120.400 -0.188 0.000 3.125 99 K HA -0.148 4.190 4.320 0.029 0.000 0.268 99 K C -0.835 175.836 176.600 0.117 0.000 1.078 99 K CA 0.389 56.631 56.287 -0.075 0.000 0.775 99 K CB -1.482 30.831 32.500 -0.311 0.000 1.253 99 K HN 0.224 nan 8.250 nan 0.000 0.486 100 L N 0.338 121.579 121.223 0.029 0.000 2.331 100 L HA 0.344 4.702 4.340 0.029 0.000 0.275 100 L C 0.772 177.835 176.870 0.321 0.000 1.022 100 L CA -0.927 53.964 54.840 0.086 0.000 0.812 100 L CB 1.298 43.246 42.059 -0.184 0.000 1.257 100 L HN 0.247 nan 8.230 nan 0.000 0.435 101 N N 0.920 119.999 118.700 0.632 0.000 2.735 101 N HA -0.203 4.554 4.740 0.029 0.000 0.248 101 N C -0.229 175.399 175.510 0.197 0.000 1.083 101 N CA 0.685 53.965 53.050 0.383 0.000 0.703 101 N CB -1.258 37.386 38.487 0.263 0.000 1.005 101 N HN 0.672 nan 8.380 nan 0.000 0.550 102 D N 1.090 121.676 120.400 0.311 0.000 2.597 102 D HA 0.296 4.953 4.640 0.029 0.000 0.228 102 D C 0.134 176.445 176.300 0.020 0.000 1.120 102 D CA 0.282 54.426 54.000 0.240 0.000 1.083 102 D CB -0.318 40.713 40.800 0.385 0.000 1.116 102 D HN 0.498 nan 8.370 nan 0.000 0.487 103 I N 2.286 122.784 120.570 -0.121 0.000 2.722 103 I HA 0.486 4.674 4.170 0.029 0.000 0.295 103 I C -1.981 174.120 176.117 -0.026 0.000 1.161 103 I CA -1.014 60.207 61.300 -0.131 0.000 1.032 103 I CB 1.805 39.575 38.000 -0.383 0.000 1.244 103 I HN 0.090 nan 8.210 nan 0.000 0.421 104 L N 7.295 128.569 121.223 0.085 0.000 2.472 104 L HA 0.568 4.925 4.340 0.029 0.000 0.260 104 L C -2.037 174.977 176.870 0.240 0.000 0.963 104 L CA -0.557 54.396 54.840 0.188 0.000 0.829 104 L CB 2.139 44.233 42.059 0.058 0.000 1.348 104 L HN 0.570 nan 8.230 nan 0.000 0.408 105 L N 5.337 126.770 121.223 0.350 0.000 2.272 105 L HA 0.508 4.866 4.340 0.029 0.000 0.289 105 L C -0.684 176.417 176.870 0.385 0.000 1.032 105 L CA -0.440 54.579 54.840 0.299 0.000 0.810 105 L CB 1.633 43.751 42.059 0.100 0.000 1.205 105 L HN 0.569 nan 8.230 nan 0.000 0.422 106 I N 4.032 124.774 120.570 0.286 0.000 2.330 106 I HA 0.196 4.384 4.170 0.029 0.000 0.289 106 I C 0.081 176.257 176.117 0.100 0.000 1.001 106 I CA -0.242 61.165 61.300 0.178 0.000 1.193 106 I CB 1.591 39.637 38.000 0.077 0.000 1.345 106 I HN 0.565 nan 8.210 nan 0.000 0.461 107 Q N 7.260 127.056 119.800 -0.008 0.000 2.322 107 Q HA 0.390 4.748 4.340 0.029 0.000 0.256 107 Q C -0.829 175.007 176.000 -0.273 0.000 0.960 107 Q CA -0.664 54.850 55.803 -0.482 0.000 0.934 107 Q CB 0.997 29.493 28.738 -0.404 0.000 1.200 107 Q HN 0.596 nan 8.270 nan 0.000 0.435 108 L N 2.206 123.257 121.223 -0.287 0.000 2.467 108 L HA -0.002 4.355 4.340 0.029 0.000 0.270 108 L C 1.655 178.511 176.870 -0.023 0.000 1.205 108 L CA 0.005 54.791 54.840 -0.090 0.000 0.828 108 L CB 0.534 42.510 42.059 -0.140 0.000 1.101 108 L HN 0.776 nan 8.230 nan 0.000 0.479 109 S N -0.720 115.030 115.700 0.083 0.000 2.555 109 S HA -0.004 4.484 4.470 0.029 0.000 0.230 109 S C 0.470 175.119 174.600 0.081 0.000 0.978 109 S CA 0.224 58.459 58.200 0.060 0.000 0.934 109 S CB -0.317 62.918 63.200 0.059 0.000 0.766 109 S HN 0.750 nan 8.310 nan 0.000 0.533 110 S N -0.567 115.231 115.700 0.164 0.000 2.556 110 S HA 0.559 5.047 4.470 0.029 0.000 0.280 110 S C -3.651 171.114 174.600 0.275 0.000 1.141 110 S CA -1.427 56.876 58.200 0.172 0.000 0.883 110 S CB 1.028 64.311 63.200 0.138 0.000 1.103 110 S HN -0.025 nan 8.310 nan 0.000 0.453 111 P HA 0.409 nan 4.420 nan 0.000 0.271 111 P C -0.061 177.391 177.300 0.253 0.000 1.220 111 P CA 0.081 63.268 63.100 0.145 0.000 0.768 111 P CB 0.388 32.146 31.700 0.096 0.000 0.848 112 A N 3.891 126.786 122.820 0.124 0.000 2.386 112 A HA 0.135 4.473 4.320 0.029 0.000 0.246 112 A C 0.123 177.803 177.584 0.159 0.000 1.089 112 A CA -0.062 52.110 52.037 0.226 0.000 0.790 112 A CB -0.319 18.619 19.000 -0.103 0.000 1.042 112 A HN 0.608 nan 8.150 nan 0.000 0.497 113 N N 0.247 119.048 118.700 0.170 0.000 2.546 113 N HA 0.418 5.175 4.740 0.029 0.000 0.238 113 N C -1.035 174.508 175.510 0.055 0.000 0.984 113 N CA -0.318 52.783 53.050 0.085 0.000 0.935 113 N CB 0.710 39.237 38.487 0.068 0.000 1.122 113 N HN 0.577 nan 8.380 nan 0.000 0.510 114 L N 2.082 123.323 121.223 0.029 0.000 2.540 114 L HA 0.064 4.421 4.340 0.029 0.000 0.276 114 L C 0.755 177.632 176.870 0.011 0.000 1.212 114 L CA 0.424 55.274 54.840 0.016 0.000 0.893 114 L CB -0.176 41.884 42.059 0.001 0.000 1.138 114 L HN 0.585 nan 8.230 nan 0.000 0.491 115 S N 1.561 117.266 115.700 0.008 0.000 2.973 115 S HA 0.641 5.129 4.470 0.029 0.000 0.317 115 S C 0.574 175.169 174.600 -0.008 0.000 1.196 115 S CA -0.252 57.944 58.200 -0.006 0.000 0.894 115 S CB 1.203 64.392 63.200 -0.019 0.000 1.292 115 S HN 0.485 nan 8.310 nan 0.000 0.614 116 A N 0.807 123.612 122.820 -0.026 0.000 1.969 116 A HA 0.139 4.476 4.320 0.029 0.000 0.218 116 A C 1.865 179.433 177.584 -0.027 0.000 1.169 116 A CA 1.775 53.798 52.037 -0.023 0.000 0.635 116 A CB -1.122 17.855 19.000 -0.038 0.000 0.810 116 A HN 0.737 nan 8.150 nan 0.000 0.445 117 S N -1.504 114.153 115.700 -0.071 0.000 2.535 117 S HA 0.318 4.805 4.470 0.029 0.000 0.214 117 S C -0.019 174.585 174.600 0.005 0.000 0.980 117 S CA 0.148 58.298 58.200 -0.084 0.000 0.907 117 S CB 0.472 63.502 63.200 -0.284 0.000 0.790 117 S HN 0.164 nan 8.310 nan 0.000 0.510 118 V N 1.641 121.562 119.914 0.011 0.000 2.559 118 V HA 0.761 4.898 4.120 0.029 0.000 0.289 118 V C -0.653 175.464 176.094 0.038 0.000 1.036 118 V CA -0.515 61.805 62.300 0.033 0.000 0.887 118 V CB 1.107 32.953 31.823 0.039 0.000 1.022 118 V HN 0.279 nan 8.190 nan 0.000 0.442 119 A N 3.146 126.005 122.820 0.066 0.000 2.566 119 A HA 0.974 5.311 4.320 0.029 0.000 0.292 119 A C 0.010 177.665 177.584 0.118 0.000 1.112 119 A CA -0.149 51.934 52.037 0.077 0.000 0.707 119 A CB 1.958 21.011 19.000 0.088 0.000 1.302 119 A HN 0.869 nan 8.150 nan 0.000 0.409 120 T N -1.754 112.844 114.554 0.074 0.000 2.788 120 T HA 0.601 4.969 4.350 0.029 0.000 0.280 120 T C -0.196 174.540 174.700 0.060 0.000 0.984 120 T CA -0.416 61.725 62.100 0.068 0.000 0.972 120 T CB 1.155 70.031 68.868 0.013 0.000 1.039 120 T HN 1.576 nan 8.240 nan 0.000 0.530 121 V N 1.014 120.915 119.914 -0.022 0.000 2.760 121 V HA 0.405 4.542 4.120 0.029 0.000 0.309 121 V C -1.123 174.898 176.094 -0.121 0.000 1.077 121 V CA -0.873 61.324 62.300 -0.172 0.000 0.910 121 V CB 2.147 33.660 31.823 -0.517 0.000 1.008 121 V HN 0.964 nan 8.190 nan 0.000 0.424 122 Q N 3.772 123.501 119.800 -0.119 0.000 2.354 122 Q HA 0.509 4.867 4.340 0.029 0.000 0.244 122 Q C -0.446 175.505 176.000 -0.082 0.000 0.969 122 Q CA -0.083 55.672 55.803 -0.080 0.000 0.885 122 Q CB 1.502 30.202 28.738 -0.063 0.000 1.241 122 Q HN 0.666 nan 8.270 nan 0.000 0.461 123 L N 3.077 124.267 121.223 -0.055 0.000 2.416 123 L HA 0.457 4.814 4.340 0.029 0.000 0.262 123 L C -1.768 175.079 176.870 -0.038 0.000 1.093 123 L CA -1.734 53.082 54.840 -0.040 0.000 0.801 123 L CB 0.824 42.865 42.059 -0.029 0.000 1.191 123 L HN 0.455 nan 8.230 nan 0.000 0.459 124 P HA 0.201 nan 4.420 nan 0.000 0.297 124 P C -1.456 175.833 177.300 -0.020 0.000 1.307 124 P CA -0.672 62.412 63.100 -0.028 0.000 0.773 124 P CB 0.722 32.407 31.700 -0.025 0.000 1.265 125 Q N -0.575 119.212 119.800 -0.021 0.000 2.221 125 Q HA 0.252 4.610 4.340 0.029 0.000 0.242 125 Q C 0.060 176.051 176.000 -0.016 0.000 0.940 125 Q CA -0.609 55.184 55.803 -0.017 0.000 0.896 125 Q CB 0.390 29.116 28.738 -0.019 0.000 1.226 125 Q HN 0.370 nan 8.270 nan 0.000 0.463 126 Q N 1.155 120.948 119.800 -0.012 0.000 2.315 126 Q HA -0.072 4.285 4.340 0.029 0.000 0.289 126 Q C -0.590 175.392 176.000 -0.029 0.000 1.044 126 Q CA 0.707 56.501 55.803 -0.016 0.000 0.920 126 Q CB 0.247 28.980 28.738 -0.009 0.000 1.214 126 Q HN 0.515 nan 8.270 nan 0.000 0.392 127 D N 0.987 121.359 120.400 -0.047 0.000 3.070 127 D HA -0.262 4.395 4.640 0.029 0.000 0.220 127 D C -0.613 175.663 176.300 -0.040 0.000 1.176 127 D CA 1.421 55.391 54.000 -0.051 0.000 0.924 127 D CB -1.039 39.735 40.800 -0.043 0.000 1.124 127 D HN 0.816 nan 8.370 nan 0.000 0.411 128 Q N 1.156 120.935 119.800 -0.035 0.000 2.274 128 Q HA 0.182 4.540 4.340 0.029 0.000 0.280 128 Q C -2.215 173.764 176.000 -0.035 0.000 1.047 128 Q CA -0.855 54.930 55.803 -0.031 0.000 0.907 128 Q CB 0.913 29.633 28.738 -0.029 0.000 1.171 128 Q HN 0.082 nan 8.270 nan 0.000 0.381 129 P HA 0.101 nan 4.420 nan 0.000 0.276 129 P C -1.146 176.132 177.300 -0.036 0.000 1.244 129 P CA -0.382 62.699 63.100 -0.031 0.000 0.801 129 P CB 1.081 32.768 31.700 -0.023 0.000 1.006 130 V N 2.387 122.276 119.914 -0.042 0.000 2.380 130 V HA 0.243 4.381 4.120 0.029 0.000 0.272 130 V C -1.899 174.167 176.094 -0.046 0.000 1.011 130 V CA -1.577 60.691 62.300 -0.053 0.000 0.826 130 V CB 0.802 32.580 31.823 -0.075 0.000 1.040 130 V HN 0.594 nan 8.190 nan 0.000 0.441 131 P HA 0.143 nan 4.420 nan 0.000 0.272 131 P C -0.132 177.177 177.300 0.015 0.000 1.230 131 P CA -0.171 62.931 63.100 0.003 0.000 0.788 131 P CB 0.757 32.464 31.700 0.012 0.000 0.949 132 H N -0.471 118.565 119.070 -0.057 0.000 2.871 132 H HA 0.281 4.848 4.556 0.017 0.000 0.355 132 H C 1.552 176.852 175.328 -0.047 0.000 1.092 132 H CA 1.520 57.526 56.048 -0.070 0.000 1.420 132 H CB -0.111 29.620 29.762 -0.052 0.000 1.400 132 H HN 0.791 nan 8.280 nan 0.000 0.604 133 G N 2.723 111.518 108.800 -0.008 0.000 2.253 133 G HA2 -0.318 3.659 3.960 0.029 0.000 0.251 133 G HA3 -0.318 3.659 3.960 0.029 0.000 0.251 133 G C 0.482 175.374 174.900 -0.015 0.000 0.998 133 G CA 0.290 45.430 45.100 0.067 0.000 0.621 133 G HN 0.789 nan 8.290 nan 0.000 0.524 134 T N 2.004 116.529 114.554 -0.049 0.000 2.831 134 T HA 0.359 4.727 4.350 0.029 0.000 0.291 134 T C 0.505 175.155 174.700 -0.083 0.000 0.981 134 T CA 0.631 62.694 62.100 -0.061 0.000 1.174 134 T CB 0.711 69.533 68.868 -0.078 0.000 0.929 134 T HN 0.438 nan 8.240 nan 0.000 0.532 135 Q N 2.381 122.145 119.800 -0.061 0.000 2.314 135 Q HA 0.378 4.736 4.340 0.029 0.000 0.257 135 Q C -0.494 175.461 176.000 -0.076 0.000 0.975 135 Q CA -0.424 55.342 55.803 -0.062 0.000 0.933 135 Q CB 0.498 29.215 28.738 -0.036 0.000 1.195 135 Q HN 0.725 nan 8.270 nan 0.000 0.426 136 c N 1.828 120.368 118.600 -0.100 0.000 3.028 136 c HA 0.678 5.266 4.570 0.029 0.000 0.338 136 c C -0.924 173.109 174.090 -0.095 0.000 1.366 136 c CA -0.873 55.388 56.329 -0.114 0.000 1.610 136 c CB 1.134 43.534 42.510 -0.183 0.000 2.063 136 c HN 0.646 nan 8.230 nan 0.000 0.463 137 L N 1.417 122.586 121.223 -0.091 0.000 2.346 137 L HA 0.785 5.143 4.340 0.029 0.000 0.276 137 L C 0.001 176.826 176.870 -0.075 0.000 1.006 137 L CA -0.079 54.722 54.840 -0.064 0.000 0.817 137 L CB 1.294 43.335 42.059 -0.031 0.000 1.272 137 L HN 0.928 nan 8.230 nan 0.000 0.421 138 A N 5.969 128.756 122.820 -0.055 0.000 2.356 138 A HA 1.006 5.344 4.320 0.029 0.000 0.323 138 A C -0.782 176.781 177.584 -0.036 0.000 1.119 138 A CA -0.527 51.511 52.037 0.001 0.000 0.790 138 A CB 1.545 20.604 19.000 0.099 0.000 1.273 138 A HN 0.781 nan 8.150 nan 0.000 0.452 139 M N 0.211 119.791 119.600 -0.034 0.000 2.682 139 M HA 0.839 5.337 4.480 0.029 0.000 0.272 139 M C -0.326 175.872 176.300 -0.169 0.000 1.232 139 M CA -0.154 55.056 55.300 -0.150 0.000 0.849 139 M CB 1.668 34.151 32.600 -0.195 0.000 1.695 139 M HN 1.946 nan 8.290 nan 0.000 0.481 140 G N -0.008 108.588 108.800 -0.339 0.000 2.320 140 G HA2 0.304 4.282 3.960 0.029 0.000 0.297 140 G HA3 0.304 4.282 3.960 0.029 0.000 0.297 140 G C -2.048 172.593 174.900 -0.433 0.000 1.344 140 G CA -0.788 44.111 45.100 -0.334 0.000 0.851 140 G HN 0.870 nan 8.290 nan 0.000 0.567 141 W N 1.384 122.558 121.300 -0.210 0.000 3.015 141 W HA 0.413 5.092 4.660 0.032 0.000 0.429 141 W C 1.097 177.543 176.519 -0.122 0.000 0.976 141 W CA -0.182 56.989 57.345 -0.290 0.000 2.086 141 W CB 0.773 29.856 29.460 -0.627 0.000 1.125 141 W HN 0.830 nan 8.180 nan 0.000 0.721 142 G N 1.346 110.247 108.800 0.169 0.000 2.631 142 G HA2 0.167 4.145 3.960 0.029 0.000 0.271 142 G HA3 0.167 4.145 3.960 0.029 0.000 0.271 142 G C 0.327 175.320 174.900 0.155 0.000 1.302 142 G CA -0.659 44.563 45.100 0.203 0.000 1.002 142 G HN 0.027 nan 8.290 nan 0.000 0.519 143 R N -0.905 119.698 120.500 0.172 0.000 2.623 143 R HA 0.083 4.441 4.340 0.029 0.000 0.271 143 R C 1.255 177.622 176.300 0.112 0.000 1.043 143 R CA 0.097 56.294 56.100 0.162 0.000 1.083 143 R CB 0.867 31.299 30.300 0.219 0.000 0.974 143 R HN 0.392 nan 8.270 nan 0.000 0.436 144 V N -0.226 119.767 119.914 0.132 0.000 3.620 144 V HA 0.302 4.440 4.120 0.029 0.000 0.286 144 V C 0.964 177.147 176.094 0.148 0.000 1.288 144 V CA 1.009 63.384 62.300 0.125 0.000 1.178 144 V CB 0.077 31.978 31.823 0.131 0.000 0.986 144 V HN 1.066 nan 8.190 nan 0.000 0.431 145 G N -1.383 107.491 108.800 0.123 0.000 3.290 145 G HA2 0.382 4.360 3.960 0.029 0.000 0.220 145 G HA3 0.382 4.360 3.960 0.029 0.000 0.220 145 G C 0.590 175.512 174.900 0.037 0.000 0.940 145 G CA 0.092 45.181 45.100 -0.019 0.000 0.884 145 G HN 1.780 nan 8.290 nan 0.000 0.649 146 A N 0.088 123.018 122.820 0.182 0.000 2.925 146 A HA -0.071 4.267 4.320 0.029 0.000 0.265 146 A C 1.168 178.889 177.584 0.228 0.000 1.419 146 A CA 2.691 54.845 52.037 0.196 0.000 0.807 146 A CB -2.279 16.833 19.000 0.186 0.000 1.043 146 A HN 2.377 nan 8.150 nan 0.000 0.600 147 H N -2.315 116.800 119.070 0.075 0.000 2.998 147 H HA 0.423 4.997 4.556 0.030 0.000 0.223 147 H C 0.331 175.690 175.328 0.051 0.000 0.906 147 H CA 0.850 56.934 56.048 0.059 0.000 1.014 147 H CB -0.380 29.415 29.762 0.056 0.000 1.389 147 H HN 0.500 nan 8.280 nan 0.000 0.467 151 P HA 0.028 nan 4.420 nan 0.000 0.270 151 P C -0.359 177.002 177.300 0.102 0.000 1.149 151 P CA 0.462 63.637 63.100 0.125 0.000 0.752 151 P CB 0.261 32.051 31.700 0.150 0.000 0.751 152 A N 3.155 126.041 122.820 0.110 0.000 2.567 152 A HA -0.085 4.252 4.320 0.029 0.000 0.240 152 A C 1.330 178.993 177.584 0.132 0.000 1.053 152 A CA 0.471 52.568 52.037 0.100 0.000 0.755 152 A CB -0.223 18.824 19.000 0.077 0.000 0.978 152 A HN 0.656 nan 8.150 nan 0.000 0.507 153 Q N 1.002 120.856 119.800 0.089 0.000 2.084 153 Q HA 0.096 4.454 4.340 0.029 0.000 0.194 153 Q C 0.927 176.998 176.000 0.119 0.000 0.969 153 Q CA 1.241 57.080 55.803 0.061 0.000 0.829 153 Q CB -0.033 28.721 28.738 0.026 0.000 0.904 153 Q HN 0.902 nan 8.270 nan 0.000 0.464 154 V N -0.367 119.556 119.914 0.015 0.000 2.743 154 V HA 0.278 4.415 4.120 0.029 0.000 0.301 154 V C 0.074 175.988 176.094 -0.300 0.000 1.057 154 V CA -1.156 61.005 62.300 -0.233 0.000 1.006 154 V CB 0.779 32.432 31.823 -0.284 0.000 1.024 154 V HN 0.106 nan 8.190 nan 0.000 0.473 155 L N 3.390 124.214 121.223 -0.666 0.000 2.525 155 L HA 0.266 4.623 4.340 0.029 0.000 0.278 155 L C 0.271 176.835 176.870 -0.510 0.000 1.218 155 L CA 1.081 55.366 54.840 -0.924 0.000 0.878 155 L CB -0.033 41.586 42.059 -0.735 0.000 1.127 155 L HN 0.868 nan 8.230 nan 0.000 0.492 156 Q N 4.414 123.915 119.800 -0.498 0.000 2.365 156 Q HA 0.440 4.798 4.340 0.029 0.000 0.269 156 Q C -0.971 174.819 176.000 -0.349 0.000 1.061 156 Q CA -0.581 55.025 55.803 -0.327 0.000 0.816 156 Q CB 2.357 30.965 28.738 -0.218 0.000 1.325 156 Q HN 0.756 nan 8.270 nan 0.000 0.446 157 E N 1.284 121.241 120.200 -0.405 0.000 2.336 157 E HA 0.761 5.128 4.350 0.029 0.000 0.267 157 E C -1.404 174.969 176.600 -0.378 0.000 0.906 157 E CA -1.026 55.148 56.400 -0.376 0.000 0.781 157 E CB 2.097 31.605 29.700 -0.321 0.000 1.261 157 E HN 0.255 nan 8.360 nan 0.000 0.436 158 L N 1.793 122.907 121.223 -0.182 0.000 2.482 158 L HA 0.441 4.799 4.340 0.029 0.000 0.263 158 L C -1.881 174.973 176.870 -0.025 0.000 0.957 158 L CA -0.414 54.384 54.840 -0.069 0.000 0.836 158 L CB 2.244 44.277 42.059 -0.044 0.000 1.324 158 L HN 0.612 nan 8.230 nan 0.000 0.406 159 N N 2.541 121.256 118.700 0.025 0.000 2.430 159 N HA 0.601 5.359 4.740 0.029 0.000 0.265 159 N C -0.670 174.827 175.510 -0.023 0.000 1.100 159 N CA 0.013 53.067 53.050 0.007 0.000 0.961 159 N CB 1.204 39.710 38.487 0.033 0.000 1.075 159 N HN 0.507 nan 8.380 nan 0.000 0.478 160 V N -0.756 119.129 119.914 -0.047 0.000 3.141 160 V HA 0.886 5.024 4.120 0.029 0.000 0.312 160 V C -0.176 175.871 176.094 -0.078 0.000 1.157 160 V CA -0.850 61.413 62.300 -0.061 0.000 1.041 160 V CB 1.798 33.583 31.823 -0.063 0.000 1.071 160 V HN 0.604 nan 8.190 nan 0.000 0.441 161 T N -0.092 114.414 114.554 -0.080 0.000 2.912 161 T HA 0.669 5.037 4.350 0.029 0.000 0.299 161 T C -0.619 173.971 174.700 -0.184 0.000 1.052 161 T CA -0.474 61.561 62.100 -0.109 0.000 0.996 161 T CB 1.544 70.376 68.868 -0.061 0.000 1.070 161 T HN 1.084 nan 8.240 nan 0.000 0.465 162 V N 4.151 123.925 119.914 -0.233 0.000 2.740 162 V HA 0.517 4.655 4.120 0.029 0.000 0.303 162 V C 0.762 176.527 176.094 -0.550 0.000 1.054 162 V CA 0.078 62.191 62.300 -0.312 0.000 1.106 162 V CB 0.696 32.374 31.823 -0.241 0.000 0.957 162 V HN 0.973 nan 8.190 nan 0.000 0.486 163 V N 1.537 121.055 119.914 -0.660 0.000 3.130 163 V HA 0.688 4.826 4.120 0.029 0.000 0.310 163 V C 0.442 176.159 176.094 -0.629 0.000 1.158 163 V CA 0.102 61.728 62.300 -1.124 0.000 1.029 163 V CB 1.817 32.706 31.823 -1.556 0.000 1.057 163 V HN 0.837 nan 8.190 nan 0.000 0.436 164 T N -1.476 112.898 114.554 -0.301 0.000 3.022 164 T HA 0.315 4.683 4.350 0.029 0.000 0.250 164 T C 0.443 175.173 174.700 0.050 0.000 1.060 164 T CA 0.258 62.355 62.100 -0.004 0.000 1.013 164 T CB -0.553 68.430 68.868 0.191 0.000 0.982 164 T HN 0.912 nan 8.240 nan 0.000 0.508 165 F N 1.620 121.628 119.950 0.096 0.000 2.538 165 F HA 0.564 5.098 4.527 0.012 0.000 0.371 165 F C 0.414 176.339 175.800 0.208 0.000 1.087 165 F CA -2.338 55.726 58.000 0.108 0.000 1.250 165 F CB -0.648 38.400 39.000 0.081 0.000 1.110 165 F HN 0.081 nan 8.300 nan 0.000 0.570 178 P HA -0.069 nan 4.420 nan 0.000 0.223 178 P C 0.535 177.904 177.300 0.116 0.000 1.151 178 P CA 0.938 64.097 63.100 0.097 0.000 0.787 178 P CB 0.128 31.878 31.700 0.084 0.000 0.788 179 H N -1.310 117.821 119.070 0.101 0.000 2.495 179 H HA 0.097 4.671 4.556 0.029 0.000 0.287 179 H C 0.400 175.827 175.328 0.166 0.000 1.033 179 H CA 0.909 57.028 56.048 0.118 0.000 1.307 179 H CB -0.016 29.834 29.762 0.146 0.000 1.401 179 H HN 0.079 nan 8.280 nan 0.000 0.555 180 N N -0.968 117.882 118.700 0.250 0.000 2.619 180 N HA 0.407 5.165 4.740 0.029 0.000 0.294 180 N C -1.392 174.167 175.510 0.081 0.000 1.279 180 N CA -0.720 52.461 53.050 0.219 0.000 0.867 180 N CB 1.987 40.693 38.487 0.365 0.000 1.329 180 N HN -0.032 nan 8.380 nan 0.000 0.557 181 I N 0.764 121.370 120.570 0.060 0.000 2.465 181 I HA 0.397 4.585 4.170 0.029 0.000 0.291 181 I C -0.850 175.215 176.117 -0.087 0.000 1.014 181 I CA -0.525 60.753 61.300 -0.035 0.000 1.093 181 I CB 1.222 39.196 38.000 -0.045 0.000 1.267 181 I HN 0.471 nan 8.210 nan 0.000 0.431 182 c N 3.588 122.052 118.600 -0.228 0.000 2.454 182 c HA 0.826 5.414 4.570 0.029 0.000 0.336 182 c C 0.482 174.435 174.090 -0.228 0.000 1.189 182 c CA -0.363 55.778 56.329 -0.313 0.000 1.877 182 c CB 1.569 43.756 42.510 -0.540 0.000 2.348 182 c HN 0.824 nan 8.230 nan 0.000 0.508 183 T N -0.512 113.986 114.554 -0.094 0.000 2.896 183 T HA 0.829 5.197 4.350 0.029 0.000 0.297 183 T C -1.138 173.631 174.700 0.115 0.000 1.108 183 T CA -0.439 61.631 62.100 -0.049 0.000 1.004 183 T CB 1.823 70.660 68.868 -0.051 0.000 1.159 183 T HN 0.700 nan 8.240 nan 0.000 0.499 184 F N 1.162 121.060 119.950 -0.087 0.000 2.665 184 F HA 0.670 5.210 4.527 0.021 0.000 0.308 184 F C -1.300 174.508 175.800 0.013 0.000 1.112 184 F CA -0.661 57.341 58.000 0.003 0.000 0.972 184 F CB 1.182 40.216 39.000 0.057 0.000 1.295 184 F HN 0.645 nan 8.300 nan 0.000 0.440 185 V N 2.728 122.274 119.914 -0.614 0.000 6.154 185 V HA 0.629 4.767 4.120 0.029 0.000 0.274 185 V C 0.121 175.819 176.094 -0.660 0.000 1.592 185 V CA -0.878 61.180 62.300 -0.403 0.000 0.638 185 V CB 0.546 32.188 31.823 -0.301 0.000 1.458 185 V HN 0.898 nan 8.190 nan 0.000 0.391 186 R N 0.096 120.539 120.500 -0.095 0.000 3.372 186 R HA -0.223 4.135 4.340 0.029 0.000 0.643 186 R C -0.273 175.962 176.300 -0.108 0.000 0.324 186 R CA 0.772 56.826 56.100 -0.076 0.000 1.971 186 R CB -0.261 30.000 30.300 -0.066 0.000 0.913 186 R HN 0.718 nan 8.270 nan 0.000 0.626 187 K N 1.548 121.906 120.400 -0.070 0.000 2.219 187 K HA 0.534 4.871 4.320 0.029 0.000 0.280 187 K C -1.202 175.356 176.600 -0.070 0.000 1.104 187 K CA 0.531 56.777 56.287 -0.069 0.000 0.925 187 K CB 0.806 33.282 32.500 -0.040 0.000 1.261 187 K HN 0.541 nan 8.250 nan 0.000 0.445 188 A N 2.670 125.430 122.820 -0.101 0.000 2.587 188 A HA 0.905 5.243 4.320 0.029 0.000 0.293 188 A C -0.537 176.999 177.584 -0.081 0.000 1.087 188 A CA -0.341 51.649 52.037 -0.079 0.000 0.692 188 A CB 1.767 20.718 19.000 -0.082 0.000 1.291 188 A HN 0.831 nan 8.150 nan 0.000 0.407 189 G N -0.624 108.149 108.800 -0.045 0.000 2.321 189 G HA2 0.566 4.544 3.960 0.029 0.000 0.298 189 G HA3 0.566 4.544 3.960 0.029 0.000 0.298 189 G C -0.732 174.155 174.900 -0.021 0.000 1.385 189 G CA -0.204 44.885 45.100 -0.019 0.000 0.856 189 G HN 1.876 nan 8.290 nan 0.000 0.584 190 I N -1.715 118.846 120.570 -0.015 0.000 2.638 190 I HA 0.728 4.916 4.170 0.029 0.000 0.286 190 I C 0.467 176.489 176.117 -0.158 0.000 1.088 190 I CA -0.749 60.518 61.300 -0.056 0.000 1.397 190 I CB 1.125 39.086 38.000 -0.066 0.000 1.414 190 I HN 0.624 nan 8.210 nan 0.000 0.566 191 C N 4.548 123.740 119.300 -0.180 0.000 3.157 191 C HA 0.610 5.088 4.460 0.029 0.000 0.368 191 C C -0.294 174.484 174.990 -0.352 0.000 1.623 191 C CA -0.724 58.072 59.018 -0.369 0.000 1.530 191 C CB 1.557 29.189 27.740 -0.181 0.000 2.152 191 C HN 0.713 nan 8.230 nan 0.000 0.456 192 F N 1.879 121.883 119.950 0.090 0.000 2.541 192 F HA 0.475 5.021 4.527 0.032 0.000 0.378 192 F C 1.486 177.379 175.800 0.155 0.000 1.068 192 F CA 1.317 59.383 58.000 0.110 0.000 1.199 192 F CB -0.222 38.828 39.000 0.083 0.000 1.091 192 F HN 0.952 nan 8.300 nan 0.000 0.555 193 G N 2.018 111.021 108.800 0.337 0.000 2.278 193 G HA2 -0.250 3.728 3.960 0.029 0.000 0.210 193 G HA3 -0.250 3.728 3.960 0.029 0.000 0.210 193 G C 0.848 175.969 174.900 0.368 0.000 1.000 193 G CA 0.025 45.339 45.100 0.357 0.000 0.635 193 G HN 0.519 nan 8.290 nan 0.000 0.495 194 D N 1.457 121.990 120.400 0.223 0.000 2.323 194 D HA 0.158 4.816 4.640 0.029 0.000 0.209 194 D C 1.422 177.806 176.300 0.140 0.000 0.973 194 D CA 0.907 55.004 54.000 0.163 0.000 0.874 194 D CB 0.027 40.865 40.800 0.063 0.000 0.930 194 D HN 0.458 nan 8.370 nan 0.000 0.521 195 S N -0.200 115.595 115.700 0.158 0.000 2.573 195 S HA 0.282 4.769 4.470 0.029 0.000 0.297 195 S C 1.673 176.314 174.600 0.068 0.000 1.280 195 S CA 0.470 58.769 58.200 0.165 0.000 1.061 195 S CB 0.938 64.364 63.200 0.376 0.000 0.812 195 S HN 0.449 nan 8.310 nan 0.000 0.500 196 G N 1.986 110.804 108.800 0.030 0.000 2.267 196 G HA2 -0.212 3.766 3.960 0.029 0.000 0.257 196 G HA3 -0.212 3.766 3.960 0.029 0.000 0.257 196 G C 0.518 175.470 174.900 0.087 0.000 0.998 196 G CA 0.108 45.214 45.100 0.010 0.000 0.620 196 G HN 1.216 nan 8.290 nan 0.000 0.529 197 G N 0.598 109.475 108.800 0.128 0.000 2.683 197 G HA2 0.526 4.504 3.960 0.029 0.000 0.260 197 G HA3 0.526 4.504 3.960 0.029 0.000 0.260 197 G C -2.385 172.625 174.900 0.183 0.000 1.238 197 G CA -0.068 45.126 45.100 0.156 0.000 0.934 197 G HN 0.399 nan 8.290 nan 0.000 0.534 198 P HA 0.400 nan 4.420 nan 0.000 0.292 198 P C -1.056 176.320 177.300 0.127 0.000 1.300 198 P CA -0.759 62.432 63.100 0.151 0.000 0.900 198 P CB 1.851 33.638 31.700 0.144 0.000 1.139 199 L N 3.448 124.686 121.223 0.026 0.000 2.318 199 L HA 0.495 4.852 4.340 0.029 0.000 0.277 199 L C -1.035 175.746 176.870 -0.148 0.000 1.008 199 L CA -0.695 54.032 54.840 -0.188 0.000 0.846 199 L CB -0.002 41.687 42.059 -0.618 0.000 1.220 199 L HN 0.173 nan 8.230 nan 0.000 0.423 200 I N 2.335 122.839 120.570 -0.110 0.000 2.359 200 I HA 0.662 4.850 4.170 0.029 0.000 0.294 200 I C -0.724 175.328 176.117 -0.108 0.000 0.987 200 I CA -0.479 60.755 61.300 -0.109 0.000 1.225 200 I CB 1.333 39.270 38.000 -0.105 0.000 1.366 200 I HN 0.438 nan 8.210 nan 0.000 0.466 201 c N 5.329 123.864 118.600 -0.109 0.000 2.346 201 c HA 0.616 5.204 4.570 0.029 0.000 0.326 201 c C -0.482 173.563 174.090 -0.075 0.000 1.224 201 c CA -0.314 55.959 56.329 -0.094 0.000 1.408 201 c CB -0.307 42.140 42.510 -0.106 0.000 2.089 201 c HN 1.012 nan 8.230 nan 0.000 0.456 208 I N 1.079 121.572 120.570 -0.128 0.000 2.693 208 I HA 0.514 4.702 4.170 0.029 0.000 0.303 208 I C -0.103 175.928 176.117 -0.143 0.000 1.025 208 I CA -1.232 59.992 61.300 -0.128 0.000 1.086 208 I CB 2.523 40.472 38.000 -0.086 0.000 1.268 208 I HN 0.102 nan 8.210 nan 0.000 0.440 209 I N 5.010 125.497 120.570 -0.138 0.000 2.337 209 I HA 0.163 4.351 4.170 0.029 0.000 0.291 209 I C 0.486 176.566 176.117 -0.062 0.000 1.046 209 I CA 0.004 61.238 61.300 -0.109 0.000 1.324 209 I CB 0.536 38.481 38.000 -0.092 0.000 1.409 209 I HN 0.647 nan 8.210 nan 0.000 0.494 210 Q N 5.803 125.559 119.800 -0.072 0.000 2.392 210 Q HA 0.314 4.672 4.340 0.029 0.000 0.219 210 Q C 0.516 176.506 176.000 -0.017 0.000 0.895 210 Q CA 0.186 55.956 55.803 -0.055 0.000 0.929 210 Q CB 1.463 30.146 28.738 -0.091 0.000 1.077 210 Q HN 0.836 nan 8.270 nan 0.000 0.532 211 G N 0.108 108.898 108.800 -0.017 0.000 2.725 211 G HA2 0.697 4.674 3.960 0.029 0.000 0.288 211 G HA3 0.697 4.674 3.960 0.029 0.000 0.288 211 G C -1.338 173.696 174.900 0.223 0.000 1.399 211 G CA -0.578 44.586 45.100 0.107 0.000 0.859 211 G HN 0.016 nan 8.290 nan 0.000 0.479 212 I N 0.605 121.382 120.570 0.346 0.000 2.499 212 I HA 0.202 4.390 4.170 0.029 0.000 0.288 212 I C -1.163 175.143 176.117 0.315 0.000 1.048 212 I CA -0.856 60.621 61.300 0.295 0.000 1.062 212 I CB 2.285 40.394 38.000 0.181 0.000 1.238 212 I HN 0.303 nan 8.210 nan 0.000 0.426 213 D N 3.795 124.317 120.400 0.204 0.000 2.479 213 D HA -0.012 4.645 4.640 0.029 0.000 0.257 213 D C 0.746 177.007 176.300 -0.064 0.000 1.230 213 D CA 0.558 54.412 54.000 -0.243 0.000 0.912 213 D CB 0.973 41.704 40.800 -0.116 0.000 1.130 213 D HN 0.425 nan 8.370 nan 0.000 0.515 214 S N 2.212 117.829 115.700 -0.139 0.000 2.591 214 S HA 0.303 4.791 4.470 0.029 0.000 0.235 214 S C -0.105 174.643 174.600 0.247 0.000 1.074 214 S CA -0.090 58.223 58.200 0.187 0.000 0.925 214 S CB 0.136 63.495 63.200 0.266 0.000 0.818 214 S HN 0.486 nan 8.310 nan 0.000 0.535 215 F N 0.114 120.041 119.950 -0.038 0.000 2.807 215 F HA 0.671 5.217 4.527 0.032 0.000 0.316 215 F C -1.172 174.613 175.800 -0.026 0.000 1.162 215 F CA -1.353 56.609 58.000 -0.063 0.000 0.910 215 F CB 1.045 39.977 39.000 -0.114 0.000 1.314 215 F HN 0.002 nan 8.300 nan 0.000 0.454 216 V N -0.288 119.796 119.914 0.282 0.000 3.113 216 V HA 0.717 4.854 4.120 0.029 0.000 0.316 216 V C -0.776 175.491 176.094 0.287 0.000 1.125 216 V CA -1.160 61.269 62.300 0.215 0.000 1.026 216 V CB 2.056 33.917 31.823 0.063 0.000 1.080 216 V HN 0.899 nan 8.190 nan 0.000 0.444 217 I N 2.468 123.172 120.570 0.223 0.000 2.362 217 I HA 0.294 4.482 4.170 0.029 0.000 0.289 217 I C 0.507 176.746 176.117 0.202 0.000 0.994 217 I CA -0.099 61.231 61.300 0.050 0.000 1.158 217 I CB 1.267 39.091 38.000 -0.293 0.000 1.315 217 I HN 1.129 nan 8.210 nan 0.000 0.451 218 W N 5.727 127.017 121.300 -0.016 0.000 0.476 218 W HA -0.340 4.337 4.660 0.029 0.000 0.215 218 W C 0.513 177.124 176.519 0.154 0.000 0.914 218 W CA 1.945 59.333 57.345 0.071 0.000 0.333 218 W CB -1.160 28.381 29.460 0.134 0.000 1.907 218 W HN 0.662 nan 8.180 nan 0.000 1.273 219 G N -1.442 107.493 108.800 0.225 0.000 3.141 219 G HA2 0.399 4.376 3.960 0.029 0.000 0.140 219 G HA3 0.399 4.376 3.960 0.029 0.000 0.140 219 G C 0.593 175.580 174.900 0.146 0.000 1.162 219 G CA 1.348 46.547 45.100 0.165 0.000 1.485 219 G HN 1.288 nan 8.290 nan 0.000 0.713 220 A N 1.047 123.895 122.820 0.047 0.000 2.067 220 A HA -0.079 4.258 4.320 0.029 0.000 0.273 220 A C 1.943 179.579 177.584 0.088 0.000 1.279 220 A CA 2.506 54.567 52.037 0.039 0.000 0.871 220 A CB -1.819 17.174 19.000 -0.011 0.000 1.023 220 A HN 1.720 nan 8.150 nan 0.000 0.347 221 T N -2.334 112.324 114.554 0.174 0.000 2.833 221 T HA -0.124 4.244 4.350 0.029 0.000 0.269 221 T C 1.238 175.985 174.700 0.079 0.000 1.054 221 T CA 0.906 63.121 62.100 0.192 0.000 1.135 221 T CB -0.250 68.822 68.868 0.341 0.000 0.869 221 T HN 0.873 nan 8.240 nan 0.000 0.466 222 R N -1.197 119.359 120.500 0.093 0.000 3.963 222 R HA -0.133 4.225 4.340 0.029 0.000 0.394 222 R C 0.118 176.513 176.300 0.157 0.000 1.131 222 R CA 0.792 56.951 56.100 0.099 0.000 1.059 222 R CB -1.638 28.677 30.300 0.025 0.000 1.614 222 R HN 0.386 nan 8.270 nan 0.000 0.546 223 L N -1.535 119.683 121.223 -0.009 0.000 3.017 223 L HA 0.367 4.724 4.340 0.029 0.000 0.265 223 L C -0.273 176.150 176.870 -0.745 0.000 1.128 223 L CA 0.775 55.350 54.840 -0.442 0.000 0.984 223 L CB 0.643 42.251 42.059 -0.753 0.000 1.464 223 L HN -0.028 nan 8.230 nan 0.000 0.556 224 F N 0.477 120.499 119.950 0.121 0.000 2.563 224 F HA 0.606 5.150 4.527 0.030 0.000 0.316 224 F C -2.187 173.794 175.800 0.302 0.000 1.076 224 F CA -2.622 55.415 58.000 0.061 0.000 0.921 224 F CB 0.823 39.832 39.000 0.016 0.000 1.209 224 F HN -0.260 nan 8.300 nan 0.000 0.462 225 P HA 0.117 nan 4.420 nan 0.000 0.274 225 P C -0.972 176.498 177.300 0.283 0.000 1.237 225 P CA -0.271 63.040 63.100 0.351 0.000 0.793 225 P CB 1.126 32.857 31.700 0.053 0.000 0.977 226 D N 0.598 121.119 120.400 0.202 0.000 2.283 226 D HA 0.364 5.022 4.640 0.029 0.000 0.248 226 D C -0.310 175.995 176.300 0.009 0.000 1.072 226 D CA 0.340 54.436 54.000 0.161 0.000 0.929 226 D CB 0.326 41.200 40.800 0.123 0.000 1.182 226 D HN 0.198 nan 8.370 nan 0.000 0.433 227 F N 0.645 120.360 119.950 -0.392 0.000 2.469 227 F HA 0.477 5.026 4.527 0.036 0.000 0.332 227 F C -0.216 175.271 175.800 -0.522 0.000 1.103 227 F CA -0.679 57.026 58.000 -0.492 0.000 0.979 227 F CB 1.034 39.219 39.000 -1.359 0.000 1.137 227 F HN 0.091 nan 8.300 nan 0.000 0.463 228 F N -0.074 119.855 119.950 -0.035 0.000 2.588 228 F HA 0.467 5.013 4.527 0.032 0.000 0.310 228 F C 0.111 175.969 175.800 0.097 0.000 1.082 228 F CA -1.125 56.896 58.000 0.035 0.000 0.929 228 F CB 1.773 40.772 39.000 -0.001 0.000 1.254 228 F HN 0.243 nan 8.300 nan 0.000 0.455 229 T N 1.156 115.903 114.554 0.321 0.000 2.926 229 T HA 0.157 4.525 4.350 0.029 0.000 0.307 229 T C 0.133 174.985 174.700 0.254 0.000 1.059 229 T CA -0.346 61.926 62.100 0.288 0.000 1.122 229 T CB 0.409 69.419 68.868 0.237 0.000 0.972 229 T HN 0.484 nan 8.240 nan 0.000 0.545 230 R N 2.762 123.392 120.500 0.216 0.000 2.287 230 R HA 0.327 4.684 4.340 0.029 0.000 0.327 230 R C 0.946 177.351 176.300 0.175 0.000 1.109 230 R CA -0.265 55.898 56.100 0.105 0.000 1.013 230 R CB -0.233 30.047 30.300 -0.033 0.000 1.126 230 R HN 0.531 nan 8.270 nan 0.000 0.503 231 V N 3.627 123.653 119.914 0.186 0.000 2.380 231 V HA -0.312 3.826 4.120 0.029 0.000 0.251 231 V C 2.154 178.341 176.094 0.156 0.000 1.063 231 V CA 2.332 64.772 62.300 0.233 0.000 1.055 231 V CB -0.568 31.341 31.823 0.143 0.000 0.657 231 V HN 0.905 nan 8.190 nan 0.000 0.455 232 A N -0.802 122.041 122.820 0.037 0.000 2.178 232 A HA -0.126 4.212 4.320 0.029 0.000 0.218 232 A C 2.023 179.560 177.584 -0.078 0.000 1.157 232 A CA 1.376 53.404 52.037 -0.014 0.000 0.689 232 A CB -0.423 18.556 19.000 -0.034 0.000 0.787 232 A HN 0.465 nan 8.150 nan 0.000 0.465 233 L N -2.177 118.925 121.223 -0.202 0.000 2.240 233 L HA -0.013 4.345 4.340 0.029 0.000 0.211 233 L C 0.948 177.510 176.870 -0.514 0.000 1.106 233 L CA 1.407 55.960 54.840 -0.480 0.000 0.793 233 L CB -0.404 41.104 42.059 -0.919 0.000 0.927 233 L HN 0.577 nan 8.230 nan 0.000 0.446 234 Y N -3.350 116.994 120.300 0.073 0.000 2.696 234 Y HA 0.261 4.829 4.550 0.029 0.000 0.260 234 Y C 1.651 177.686 175.900 0.225 0.000 1.165 234 Y CA -0.438 57.769 58.100 0.178 0.000 1.189 234 Y CB -0.629 37.976 38.460 0.241 0.000 1.180 234 Y HN -0.226 nan 8.280 nan 0.000 0.538 235 V N 0.165 120.197 119.914 0.197 0.000 2.295 235 V HA -0.286 3.852 4.120 0.029 0.000 0.246 235 V C 1.772 177.913 176.094 0.079 0.000 1.049 235 V CA 2.318 64.686 62.300 0.114 0.000 1.024 235 V CB -0.187 31.665 31.823 0.048 0.000 0.648 235 V HN 0.403 nan 8.190 nan 0.000 0.447 236 D N -1.168 119.284 120.400 0.087 0.000 2.104 236 D HA -0.234 4.423 4.640 0.029 0.000 0.194 236 D C 1.729 178.071 176.300 0.070 0.000 0.994 236 D CA 1.647 55.683 54.000 0.059 0.000 0.830 236 D CB -0.353 40.486 40.800 0.065 0.000 0.959 236 D HN 0.681 nan 8.370 nan 0.000 0.452 237 W N 1.861 123.155 121.300 -0.011 0.000 2.335 237 W HA -0.139 4.538 4.660 0.028 0.000 0.311 237 W C 2.081 178.546 176.519 -0.091 0.000 1.213 237 W CA 1.125 58.459 57.345 -0.019 0.000 1.274 237 W CB -0.630 28.865 29.460 0.058 0.000 1.148 237 W HN -0.117 nan 8.180 nan 0.000 0.498 238 I N 0.750 121.194 120.570 -0.210 0.000 2.090 238 I HA -0.370 3.818 4.170 0.029 0.000 0.236 238 I C 2.820 178.621 176.117 -0.527 0.000 1.064 238 I CA 1.794 62.772 61.300 -0.536 0.000 1.324 238 I CB -0.725 37.147 38.000 -0.213 0.000 1.044 238 I HN -0.068 nan 8.210 nan 0.000 0.399 239 R N 0.405 120.730 120.500 -0.293 0.000 2.103 239 R HA -0.160 4.198 4.340 0.029 0.000 0.242 239 R C 2.417 178.546 176.300 -0.285 0.000 1.142 239 R CA 1.833 57.786 56.100 -0.246 0.000 0.960 239 R CB -0.669 29.555 30.300 -0.126 0.000 0.858 239 R HN 0.358 nan 8.270 nan 0.000 0.439 240 S N -0.014 115.525 115.700 -0.269 0.000 2.383 240 S HA -0.082 4.406 4.470 0.029 0.000 0.227 240 S C 1.934 176.314 174.600 -0.367 0.000 1.026 240 S CA 1.478 59.535 58.200 -0.238 0.000 0.981 240 S CB -0.152 62.958 63.200 -0.150 0.000 0.818 240 S HN 0.366 nan 8.310 nan 0.000 0.472 241 T N 2.805 116.994 114.554 -0.608 0.000 2.833 241 T HA 0.083 4.451 4.350 0.029 0.000 0.269 241 T C 1.436 175.628 174.700 -0.846 0.000 1.054 241 T CA 0.728 62.321 62.100 -0.845 0.000 1.135 241 T CB -0.309 67.769 68.868 -1.316 0.000 0.869 241 T HN 0.293 nan 8.240 nan 0.000 0.466 242 L N 0.347 121.073 121.223 -0.828 0.000 2.633 242 L HA 0.117 4.475 4.340 0.029 0.000 0.235 242 L C 0.770 177.447 176.870 -0.321 0.000 1.163 242 L CA 0.232 54.630 54.840 -0.737 0.000 0.859 242 L CB -0.554 41.160 42.059 -0.573 0.000 0.973 242 L HN 0.279 nan 8.230 nan 0.000 0.451 243 R N 0.000 120.338 120.500 -0.269 0.000 2.786 243 R HA 0.000 4.358 4.340 0.029 0.000 0.208 243 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 243 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535