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 3ldh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TALKDKLIGH LATSQEPRSY XNKITVVGCD AVGMADAISV LMKDLADEVA DATA SEQUENCE LVDVMEDKLK GEMMDLEHGS LFLHTAKIVS GXKDYSVSAG SKLVVITAGA DATA SEQUENCE RQQXEGESRL NLVQRNVNIF KFIIPNIVKH SDCLKELHPE LGTDKNKQDW DATA SEQUENCE KLSGLPMHRI IGSGCNLDSA RFRYLMGERL GVHSCLVIGW VIGQHGDSVP DATA SEQUENCE SVWSGMWDAK LHKDVVDSAY EVIKLKGYTS WAIGLVVSNP VDVLTYVAWK DATA SEQUENCE GCSVADLAQT IMKDLCRVHP VSTMVKDFYG IKDNVFLSLP CVLNNGISHC DATA SEQUENCE NIVKMKLKPD EEQQLQKSAT TLWDIQKDLK F 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 A N 1.108 123.931 122.820 0.005 0.000 2.758 2 A HA 0.562 4.903 4.320 0.035 0.000 0.223 2 A C 1.093 178.679 177.584 0.004 0.000 0.877 2 A CA -0.254 51.787 52.037 0.008 0.000 1.152 2 A CB -0.502 18.500 19.000 0.004 0.000 1.239 2 A HN 0.256 nan 8.150 nan 0.000 0.470 3 L N 0.411 121.636 121.223 0.004 0.000 1.941 3 L HA -0.188 4.173 4.340 0.035 0.000 0.224 3 L C 2.388 179.260 176.870 0.004 0.000 1.081 3 L CA 2.533 57.375 54.840 0.002 0.000 0.784 3 L CB -1.309 40.752 42.059 0.002 0.000 0.894 3 L HN 0.505 nan 8.230 nan 0.000 0.436 4 K N 0.244 120.650 120.400 0.009 0.000 2.044 4 K HA -0.294 4.047 4.320 0.035 0.000 0.210 4 K C 1.803 178.413 176.600 0.017 0.000 1.049 4 K CA 2.432 58.727 56.287 0.013 0.000 0.927 4 K CB -0.571 31.939 32.500 0.017 0.000 0.713 4 K HN 0.408 nan 8.250 nan 0.000 0.443 5 D N 0.573 120.986 120.400 0.022 0.000 2.133 5 D HA -0.148 4.513 4.640 0.035 0.000 0.192 5 D C 1.915 178.203 176.300 -0.020 0.000 1.001 5 D CA 1.408 55.419 54.000 0.019 0.000 0.844 5 D CB 0.045 40.859 40.800 0.024 0.000 0.944 5 D HN 0.200 nan 8.370 nan 0.000 0.447 6 K N -0.027 120.362 120.400 -0.019 0.000 2.283 6 K HA -0.037 4.304 4.320 0.035 0.000 0.202 6 K C 2.070 178.654 176.600 -0.027 0.000 1.048 6 K CA 0.212 56.481 56.287 -0.030 0.000 0.948 6 K CB -0.124 32.364 32.500 -0.020 0.000 0.742 6 K HN 0.266 nan 8.250 nan 0.000 0.458 7 L N 0.904 122.118 121.223 -0.016 0.000 2.127 7 L HA 0.060 4.421 4.340 0.035 0.000 0.203 7 L C 0.520 177.382 176.870 -0.013 0.000 1.080 7 L CA 0.789 55.622 54.840 -0.011 0.000 0.768 7 L CB 0.294 42.351 42.059 -0.003 0.000 0.924 7 L HN -0.028 nan 8.230 nan 0.000 0.444 8 I N -0.567 119.997 120.570 -0.010 0.000 2.464 8 I HA 0.516 4.707 4.170 0.035 0.000 0.277 8 I C 0.293 176.391 176.117 -0.033 0.000 1.040 8 I CA -0.669 60.630 61.300 -0.003 0.000 1.153 8 I CB 0.723 38.741 38.000 0.031 0.000 1.274 8 I HN -0.105 nan 8.210 nan 0.000 0.469 9 G N 4.384 113.125 108.800 -0.099 0.000 2.522 9 G HA2 0.563 4.544 3.960 0.035 0.000 0.304 9 G HA3 0.563 4.544 3.960 0.035 0.000 0.304 9 G C -0.307 174.480 174.900 -0.188 0.000 1.210 9 G CA -0.429 44.493 45.100 -0.296 0.000 0.960 9 G HN 0.700 nan 8.290 nan 0.000 0.497 10 H N -1.159 117.911 119.070 -0.000 0.000 2.915 10 H HA 0.664 5.241 4.556 0.035 0.000 0.298 10 H C -0.405 174.923 175.328 0.001 0.000 1.516 10 H CA -0.691 55.358 56.048 0.000 0.000 1.480 10 H CB 0.595 30.356 29.762 -0.001 0.000 1.847 10 H HN 0.308 nan 8.280 nan 0.000 0.806 11 L N -1.094 120.217 121.223 0.146 0.000 2.271 11 L HA 0.593 4.955 4.340 0.035 0.000 0.265 11 L C 1.391 178.306 176.870 0.074 0.000 1.013 11 L CA -1.058 53.825 54.840 0.072 0.000 0.820 11 L CB 0.950 43.039 42.059 0.049 0.000 1.352 11 L HN 0.684 nan 8.230 nan 0.000 0.443 12 A N -0.691 122.156 122.820 0.045 0.000 2.167 12 A HA -0.040 4.301 4.320 0.035 0.000 0.214 12 A C 1.993 179.595 177.584 0.030 0.000 1.151 12 A CA 1.494 53.554 52.037 0.038 0.000 0.735 12 A CB -0.667 18.348 19.000 0.025 0.000 0.802 12 A HN 0.897 nan 8.150 nan 0.000 0.467 13 T N -0.825 113.747 114.554 0.030 0.000 2.590 13 T HA -0.081 4.290 4.350 0.035 0.000 0.257 13 T C 0.894 175.603 174.700 0.015 0.000 1.080 13 T CA 2.386 64.499 62.100 0.021 0.000 1.180 13 T CB -0.409 68.472 68.868 0.022 0.000 0.865 13 T HN 1.406 nan 8.240 nan 0.000 0.403 14 S N 0.510 116.218 115.700 0.014 0.000 3.926 14 S HA -0.177 4.314 4.470 0.035 0.000 0.478 14 S C -0.438 174.157 174.600 -0.009 0.000 0.830 14 S CA 0.780 58.979 58.200 -0.003 0.000 1.318 14 S CB -1.959 61.234 63.200 -0.011 0.000 0.848 14 S HN 0.876 nan 8.310 nan 0.000 0.628 15 Q N 2.395 122.191 119.800 -0.006 0.000 2.406 15 Q HA 0.345 4.706 4.340 0.035 0.000 0.242 15 Q C 0.478 176.465 176.000 -0.022 0.000 1.036 15 Q CA -0.547 55.251 55.803 -0.008 0.000 0.904 15 Q CB 0.579 29.320 28.738 0.005 0.000 1.244 15 Q HN 0.631 nan 8.270 nan 0.000 0.478 16 E N 4.105 124.286 120.200 -0.032 0.000 2.461 16 E HA -0.001 4.371 4.350 0.035 0.000 0.263 16 E C -1.952 174.618 176.600 -0.051 0.000 1.143 16 E CA -0.892 55.481 56.400 -0.044 0.000 0.994 16 E CB -0.110 29.563 29.700 -0.046 0.000 0.973 16 E HN 0.610 nan 8.360 nan 0.000 0.457 17 P HA -0.004 nan 4.420 nan 0.000 0.270 17 P C -0.429 176.825 177.300 -0.077 0.000 1.227 17 P CA 0.404 63.470 63.100 -0.056 0.000 0.788 17 P CB 0.849 32.520 31.700 -0.049 0.000 0.926 18 R N -0.418 120.026 120.500 -0.094 0.000 3.260 18 R HA 0.680 5.041 4.340 0.035 0.000 0.094 18 R C -0.318 175.892 176.300 -0.149 0.000 0.529 18 R CA -0.768 55.248 56.100 -0.141 0.000 0.295 18 R CB -0.429 29.744 30.300 -0.213 0.000 0.761 18 R HN 0.515 nan 8.270 nan 0.000 0.317 19 S N -3.160 112.382 115.700 -0.265 0.000 2.630 19 S HA 0.497 4.988 4.470 0.035 0.000 0.278 19 S C -2.093 172.277 174.600 -0.383 0.000 1.136 19 S CA -0.589 57.498 58.200 -0.187 0.000 1.094 19 S CB 0.080 63.237 63.200 -0.071 0.000 1.232 19 S HN 0.403 nan 8.310 nan 0.000 0.452 23 K N 1.762 122.204 120.400 0.069 0.000 2.182 23 K HA 0.592 4.934 4.320 0.035 0.000 0.262 23 K C -0.854 175.771 176.600 0.043 0.000 0.957 23 K CA -0.509 55.809 56.287 0.051 0.000 0.842 23 K CB 2.169 34.696 32.500 0.045 0.000 1.099 23 K HN 0.506 nan 8.250 nan 0.000 0.438 24 I N 1.447 122.039 120.570 0.035 0.000 2.466 24 I HA 0.213 4.404 4.170 0.035 0.000 0.289 24 I C -0.718 175.413 176.117 0.022 0.000 1.026 24 I CA -0.274 61.044 61.300 0.030 0.000 1.078 24 I CB 2.254 40.272 38.000 0.029 0.000 1.249 24 I HN 0.404 nan 8.210 nan 0.000 0.429 25 T N 5.697 120.264 114.554 0.021 0.000 2.848 25 T HA 0.562 4.933 4.350 0.035 0.000 0.285 25 T C -0.727 173.979 174.700 0.010 0.000 0.995 25 T CA -0.474 61.636 62.100 0.016 0.000 0.970 25 T CB 1.902 70.785 68.868 0.025 0.000 0.976 25 T HN 0.140 nan 8.240 nan 0.000 0.441 26 V N 3.346 123.259 119.914 -0.001 0.000 2.540 26 V HA 0.556 4.698 4.120 0.035 0.000 0.302 26 V C -0.405 175.679 176.094 -0.017 0.000 1.035 26 V CA -0.811 61.483 62.300 -0.011 0.000 0.873 26 V CB 2.015 33.824 31.823 -0.023 0.000 0.992 26 V HN 0.715 nan 8.190 nan 0.000 0.428 27 V N 3.059 122.963 119.914 -0.016 0.000 2.357 27 V HA 0.848 4.989 4.120 0.035 0.000 0.284 27 V C 0.606 176.673 176.094 -0.045 0.000 1.018 27 V CA 0.220 62.513 62.300 -0.012 0.000 0.841 27 V CB 0.974 32.803 31.823 0.010 0.000 0.991 27 V HN 1.297 nan 8.190 nan 0.000 0.437 28 G N 3.743 112.509 108.800 -0.058 0.000 3.043 28 G HA2 -0.151 3.830 3.960 0.035 0.000 0.239 28 G HA3 -0.151 3.830 3.960 0.035 0.000 0.239 28 G C -0.187 174.647 174.900 -0.110 0.000 1.042 28 G CA -0.580 44.467 45.100 -0.087 0.000 1.189 28 G HN 0.828 nan 8.290 nan 0.000 0.578 29 C N 2.291 121.533 119.300 -0.096 0.000 2.663 29 C HA 0.576 5.057 4.460 0.035 0.000 0.398 29 C C 0.876 175.794 174.990 -0.120 0.000 1.356 29 C CA 0.878 59.837 59.018 -0.099 0.000 1.629 29 C CB -1.454 26.237 27.740 -0.082 0.000 2.402 29 C HN 1.043 nan 8.230 nan 0.000 0.598 30 D N 1.777 122.088 120.400 -0.149 0.000 4.708 30 D HA 0.262 4.924 4.640 0.035 0.000 0.375 30 D C 0.488 176.648 176.300 -0.232 0.000 1.731 30 D CA -0.082 53.810 54.000 -0.180 0.000 0.996 30 D CB -0.409 40.268 40.800 -0.205 0.000 1.501 30 D HN 0.378 nan 8.370 nan 0.000 0.633 31 A N 0.407 123.050 122.820 -0.296 0.000 2.125 31 A HA 0.008 4.349 4.320 0.035 0.000 0.199 31 A C 2.344 179.739 177.584 -0.314 0.000 1.193 31 A CA 2.887 54.734 52.037 -0.316 0.000 0.747 31 A CB -1.418 17.309 19.000 -0.454 0.000 0.853 31 A HN 0.821 nan 8.150 nan 0.000 0.513 32 V N 0.225 119.941 119.914 -0.330 0.000 2.265 32 V HA -0.379 3.762 4.120 0.035 0.000 0.259 32 V C 2.700 178.628 176.094 -0.277 0.000 1.084 32 V CA 2.765 64.824 62.300 -0.402 0.000 1.076 32 V CB -1.844 29.357 31.823 -1.037 0.000 0.680 32 V HN 0.859 nan 8.190 nan 0.000 0.452 33 G N -1.308 107.331 108.800 -0.269 0.000 2.524 33 G HA2 -0.267 3.714 3.960 0.035 0.000 0.215 33 G HA3 -0.267 3.714 3.960 0.035 0.000 0.215 33 G C 1.424 176.231 174.900 -0.154 0.000 1.239 33 G CA 1.319 46.317 45.100 -0.170 0.000 0.798 33 G HN 0.319 nan 8.290 nan 0.000 0.557 34 M N 1.537 121.024 119.600 -0.188 0.000 2.103 34 M HA -0.118 4.383 4.480 0.035 0.000 0.255 34 M C 2.939 179.086 176.300 -0.255 0.000 1.074 34 M CA 1.290 56.473 55.300 -0.195 0.000 1.090 34 M CB -1.594 30.874 32.600 -0.219 0.000 1.325 34 M HN 0.336 nan 8.290 nan 0.000 0.403 35 A N -0.239 122.351 122.820 -0.383 0.000 1.883 35 A HA -0.214 4.127 4.320 0.035 0.000 0.217 35 A C 1.949 179.460 177.584 -0.122 0.000 1.186 35 A CA 2.317 54.081 52.037 -0.455 0.000 0.624 35 A CB -1.123 17.623 19.000 -0.423 0.000 0.822 35 A HN 0.482 nan 8.150 nan 0.000 0.444 36 D N -0.212 120.150 120.400 -0.064 0.000 2.095 36 D HA -0.057 4.605 4.640 0.035 0.000 0.192 36 D C 2.329 178.633 176.300 0.007 0.000 0.990 36 D CA 2.048 56.056 54.000 0.014 0.000 0.836 36 D CB -0.383 40.434 40.800 0.028 0.000 0.979 36 D HN 0.414 nan 8.370 nan 0.000 0.447 37 A N 0.304 123.112 122.820 -0.021 0.000 1.929 37 A HA -0.294 4.048 4.320 0.035 0.000 0.221 37 A C 2.265 179.863 177.584 0.023 0.000 1.211 37 A CA 1.812 53.846 52.037 -0.006 0.000 0.657 37 A CB -1.103 17.879 19.000 -0.030 0.000 0.827 37 A HN 0.304 nan 8.150 nan 0.000 0.462 38 I N -0.265 120.318 120.570 0.021 0.000 2.208 38 I HA -0.225 3.966 4.170 0.035 0.000 0.245 38 I C 2.680 178.870 176.117 0.121 0.000 1.097 38 I CA 2.005 63.362 61.300 0.095 0.000 1.363 38 I CB -0.123 37.975 38.000 0.164 0.000 1.051 38 I HN 0.315 nan 8.210 nan 0.000 0.413 39 S N -0.531 115.238 115.700 0.116 0.000 2.335 39 S HA -0.153 4.338 4.470 0.035 0.000 0.216 39 S C 2.032 176.679 174.600 0.077 0.000 1.032 39 S CA 1.558 59.825 58.200 0.112 0.000 1.000 39 S CB -0.601 62.664 63.200 0.109 0.000 0.928 39 S HN 0.300 nan 8.310 nan 0.000 0.434 40 V N 1.486 121.436 119.914 0.060 0.000 2.490 40 V HA -0.087 4.054 4.120 0.035 0.000 0.250 40 V C 2.134 178.259 176.094 0.051 0.000 1.061 40 V CA 1.318 63.648 62.300 0.050 0.000 1.064 40 V CB -0.513 31.334 31.823 0.040 0.000 0.670 40 V HN 0.291 nan 8.190 nan 0.000 0.461 41 L N -0.749 120.505 121.223 0.052 0.000 2.240 41 L HA -0.076 4.285 4.340 0.035 0.000 0.211 41 L C 2.228 179.133 176.870 0.058 0.000 1.106 41 L CA 1.923 56.794 54.840 0.051 0.000 0.793 41 L CB -0.278 41.807 42.059 0.044 0.000 0.927 41 L HN 0.494 nan 8.230 nan 0.000 0.446 42 M N -1.919 117.722 119.600 0.069 0.000 2.534 42 M HA 0.005 4.506 4.480 0.035 0.000 0.263 42 M C 2.060 178.400 176.300 0.066 0.000 1.152 42 M CA 1.098 56.440 55.300 0.069 0.000 1.145 42 M CB -0.134 32.516 32.600 0.084 0.000 1.333 42 M HN -0.018 nan 8.290 nan 0.000 0.477 43 K N 0.687 121.126 120.400 0.065 0.000 2.025 43 K HA -0.072 4.270 4.320 0.035 0.000 0.207 43 K C -0.732 175.907 176.600 0.066 0.000 1.049 43 K CA 1.701 58.024 56.287 0.060 0.000 0.933 43 K CB 0.107 32.639 32.500 0.054 0.000 0.714 43 K HN 0.437 nan 8.250 nan 0.000 0.438 44 D N -1.274 119.167 120.400 0.067 0.000 4.313 44 D HA -0.041 4.620 4.640 0.035 0.000 0.220 44 D C -0.541 175.795 176.300 0.060 0.000 1.433 44 D CA 0.503 54.548 54.000 0.076 0.000 0.991 44 D CB -0.804 40.054 40.800 0.096 0.000 0.428 44 D HN 0.224 nan 8.370 nan 0.000 0.189 45 L N 0.185 121.442 121.223 0.057 0.000 2.884 45 L HA 0.546 4.907 4.340 0.035 0.000 0.155 45 L C 0.840 177.740 176.870 0.050 0.000 1.296 45 L CA 0.013 54.882 54.840 0.048 0.000 0.946 45 L CB -0.614 41.470 42.059 0.043 0.000 1.862 45 L HN 0.407 nan 8.230 nan 0.000 0.529 46 A N 0.471 123.321 122.820 0.049 0.000 2.462 46 A HA 0.099 4.440 4.320 0.035 0.000 0.243 46 A C 0.254 177.872 177.584 0.058 0.000 1.076 46 A CA 0.166 52.234 52.037 0.052 0.000 0.773 46 A CB 0.236 19.263 19.000 0.045 0.000 1.010 46 A HN 0.460 nan 8.150 nan 0.000 0.493 47 D N 0.010 120.451 120.400 0.067 0.000 2.097 47 D HA -0.055 4.607 4.640 0.035 0.000 0.195 47 D C 0.840 177.172 176.300 0.053 0.000 0.989 47 D CA 2.151 56.194 54.000 0.072 0.000 0.827 47 D CB 0.287 41.147 40.800 0.100 0.000 0.966 47 D HN 0.805 nan 8.370 nan 0.000 0.456 48 E N -0.246 119.980 120.200 0.044 0.000 2.314 48 E HA 0.380 4.751 4.350 0.035 0.000 0.272 48 E C -1.409 175.206 176.600 0.026 0.000 0.884 48 E CA -0.889 55.528 56.400 0.029 0.000 0.753 48 E CB 2.233 31.944 29.700 0.019 0.000 1.213 48 E HN -0.064 nan 8.360 nan 0.000 0.432 49 V N 1.183 121.107 119.914 0.018 0.000 2.581 49 V HA 0.925 5.067 4.120 0.035 0.000 0.303 49 V C -0.940 175.155 176.094 0.003 0.000 1.041 49 V CA -0.050 62.258 62.300 0.013 0.000 0.907 49 V CB 1.169 32.999 31.823 0.012 0.000 0.994 49 V HN 0.844 nan 8.190 nan 0.000 0.442 50 A N 6.328 129.148 122.820 0.001 0.000 2.318 50 A HA 0.865 5.207 4.320 0.035 0.000 0.317 50 A C -0.951 176.620 177.584 -0.022 0.000 1.159 50 A CA -0.689 51.342 52.037 -0.010 0.000 0.799 50 A CB 1.064 20.064 19.000 -0.001 0.000 1.194 50 A HN 1.038 nan 8.150 nan 0.000 0.479 51 L N 2.734 123.933 121.223 -0.040 0.000 2.365 51 L HA 0.770 5.131 4.340 0.035 0.000 0.273 51 L C -0.854 175.964 176.870 -0.085 0.000 1.000 51 L CA -0.944 53.864 54.840 -0.053 0.000 0.819 51 L CB 2.316 44.344 42.059 -0.051 0.000 1.284 51 L HN 0.706 nan 8.230 nan 0.000 0.418 52 V N -0.380 119.473 119.914 -0.102 0.000 2.653 52 V HA 0.642 4.784 4.120 0.035 0.000 0.298 52 V C -1.558 174.434 176.094 -0.170 0.000 1.097 52 V CA -0.390 61.801 62.300 -0.181 0.000 0.908 52 V CB 1.759 33.403 31.823 -0.298 0.000 1.024 52 V HN 0.717 nan 8.190 nan 0.000 0.435 53 D N 2.608 122.909 120.400 -0.165 0.000 2.652 53 D HA 0.500 5.161 4.640 0.035 0.000 0.285 53 D C -0.068 176.164 176.300 -0.114 0.000 1.173 53 D CA 0.022 53.952 54.000 -0.117 0.000 0.981 53 D CB 2.726 43.476 40.800 -0.083 0.000 1.440 53 D HN 0.975 nan 8.370 nan 0.000 0.485 54 V N -1.178 118.692 119.914 -0.072 0.000 2.955 54 V HA 0.494 4.635 4.120 0.035 0.000 0.379 54 V C 0.150 176.211 176.094 -0.056 0.000 1.288 54 V CA -0.066 62.196 62.300 -0.063 0.000 1.358 54 V CB -0.415 31.384 31.823 -0.040 0.000 1.406 54 V HN 0.376 nan 8.190 nan 0.000 0.569 55 M N 0.569 120.131 119.600 -0.063 0.000 3.053 55 M HA 0.355 4.856 4.480 0.035 0.000 0.293 55 M C 1.065 177.331 176.300 -0.057 0.000 1.470 55 M CA -0.165 55.102 55.300 -0.055 0.000 0.582 55 M CB 1.142 33.709 32.600 -0.055 0.000 1.435 55 M HN 0.521 nan 8.290 nan 0.000 0.451 56 E N 0.917 121.084 120.200 -0.056 0.000 2.119 56 E HA -0.306 4.066 4.350 0.035 0.000 0.221 56 E C 0.663 177.234 176.600 -0.047 0.000 1.062 56 E CA 2.963 59.330 56.400 -0.054 0.000 0.894 56 E CB 0.263 29.935 29.700 -0.047 0.000 0.785 56 E HN 0.642 nan 8.360 nan 0.000 0.472 57 D N -0.269 120.107 120.400 -0.041 0.000 2.242 57 D HA -0.235 4.426 4.640 0.035 0.000 0.193 57 D C 1.822 178.099 176.300 -0.038 0.000 1.005 57 D CA 1.889 55.867 54.000 -0.036 0.000 0.856 57 D CB -0.218 40.563 40.800 -0.031 0.000 1.001 57 D HN 0.077 nan 8.370 nan 0.000 0.452 58 K N -0.185 120.191 120.400 -0.041 0.000 2.015 58 K HA -0.225 4.116 4.320 0.035 0.000 0.220 58 K C 2.142 178.715 176.600 -0.046 0.000 1.055 58 K CA 1.280 57.541 56.287 -0.044 0.000 0.951 58 K CB -0.632 31.837 32.500 -0.052 0.000 0.725 58 K HN 0.012 nan 8.250 nan 0.000 0.449 59 L N 1.249 122.441 121.223 -0.053 0.000 2.064 59 L HA -0.338 4.024 4.340 0.035 0.000 0.216 59 L C 2.480 179.323 176.870 -0.045 0.000 1.077 59 L CA 1.791 56.599 54.840 -0.054 0.000 0.766 59 L CB -0.518 41.502 42.059 -0.064 0.000 0.890 59 L HN 0.256 nan 8.230 nan 0.000 0.435 60 K N -0.116 120.260 120.400 -0.041 0.000 1.965 60 K HA -0.191 4.150 4.320 0.035 0.000 0.218 60 K C 2.032 178.614 176.600 -0.029 0.000 1.048 60 K CA 1.891 58.157 56.287 -0.034 0.000 0.960 60 K CB -1.033 31.449 32.500 -0.031 0.000 0.732 60 K HN 0.375 nan 8.250 nan 0.000 0.444 61 G N 1.187 109.969 108.800 -0.029 0.000 2.547 61 G HA2 -0.307 3.674 3.960 0.035 0.000 0.221 61 G HA3 -0.307 3.674 3.960 0.035 0.000 0.221 61 G C 1.403 176.287 174.900 -0.026 0.000 1.140 61 G CA 1.425 46.509 45.100 -0.027 0.000 0.760 61 G HN 0.419 nan 8.290 nan 0.000 0.583 62 E N 0.006 120.187 120.200 -0.031 0.000 1.998 62 E HA -0.108 4.263 4.350 0.035 0.000 0.195 62 E C 2.584 179.171 176.600 -0.023 0.000 0.994 62 E CA 1.352 57.733 56.400 -0.031 0.000 0.835 62 E CB -0.753 28.920 29.700 -0.045 0.000 0.786 62 E HN 0.507 nan 8.360 nan 0.000 0.467 63 M N -0.532 119.051 119.600 -0.028 0.000 2.116 63 M HA -0.265 4.236 4.480 0.035 0.000 0.255 63 M C 2.219 178.512 176.300 -0.011 0.000 1.075 63 M CA 2.116 57.403 55.300 -0.023 0.000 1.087 63 M CB -0.376 32.206 32.600 -0.030 0.000 1.340 63 M HN 0.141 nan 8.290 nan 0.000 0.402 64 M N 0.080 119.674 119.600 -0.011 0.000 2.064 64 M HA -0.203 4.298 4.480 0.035 0.000 0.260 64 M C 1.858 178.174 176.300 0.026 0.000 1.073 64 M CA 2.618 57.919 55.300 0.002 0.000 1.124 64 M CB -0.468 32.130 32.600 -0.004 0.000 1.326 64 M HN 0.509 nan 8.290 nan 0.000 0.410 65 D N 0.055 120.462 120.400 0.012 0.000 2.084 65 D HA -0.196 4.466 4.640 0.035 0.000 0.194 65 D C 1.857 178.201 176.300 0.075 0.000 0.990 65 D CA 1.293 55.302 54.000 0.014 0.000 0.826 65 D CB -0.152 40.626 40.800 -0.038 0.000 0.971 65 D HN 0.219 nan 8.370 nan 0.000 0.453 66 L N 1.094 122.343 121.223 0.042 0.000 1.971 66 L HA -0.191 4.170 4.340 0.035 0.000 0.215 66 L C 2.173 179.067 176.870 0.041 0.000 1.072 66 L CA 2.040 56.911 54.840 0.051 0.000 0.758 66 L CB -0.786 41.289 42.059 0.026 0.000 0.889 66 L HN 0.137 nan 8.230 nan 0.000 0.433 67 E N -1.409 118.803 120.200 0.020 0.000 2.164 67 E HA -0.372 4.000 4.350 0.035 0.000 0.206 67 E C 2.131 178.712 176.600 -0.033 0.000 1.032 67 E CA 1.621 58.015 56.400 -0.010 0.000 0.832 67 E CB -0.305 29.389 29.700 -0.009 0.000 0.742 67 E HN 0.636 nan 8.360 nan 0.000 0.460 68 H N -0.582 118.428 119.070 -0.100 0.000 2.306 68 H HA -0.216 4.361 4.556 0.035 0.000 0.289 68 H C 2.088 177.228 175.328 -0.314 0.000 1.081 68 H CA 2.228 58.184 56.048 -0.153 0.000 1.163 68 H CB -0.659 29.048 29.762 -0.091 0.000 1.357 68 H HN 0.333 nan 8.280 nan 0.000 0.524 69 G N -0.205 108.483 108.800 -0.185 0.000 2.503 69 G HA2 -0.380 3.601 3.960 0.035 0.000 0.221 69 G HA3 -0.380 3.601 3.960 0.035 0.000 0.221 69 G C 1.802 176.412 174.900 -0.483 0.000 1.131 69 G CA 1.846 46.624 45.100 -0.537 0.000 0.756 69 G HN 0.601 nan 8.290 nan 0.000 0.572 70 S N 0.508 116.075 115.700 -0.222 0.000 2.724 70 S HA -0.398 4.093 4.470 0.035 0.000 0.348 70 S C 2.242 176.718 174.600 -0.207 0.000 1.374 70 S CA 2.630 60.736 58.200 -0.158 0.000 1.101 70 S CB -0.624 62.495 63.200 -0.134 0.000 1.222 70 S HN 1.105 nan 8.310 nan 0.000 0.442 71 L N -0.514 120.498 121.223 -0.352 0.000 2.465 71 L HA 0.331 4.692 4.340 0.035 0.000 0.224 71 L C 1.828 178.586 176.870 -0.186 0.000 1.145 71 L CA 1.491 56.154 54.840 -0.295 0.000 0.834 71 L CB -0.836 41.019 42.059 -0.340 0.000 0.944 71 L HN 0.455 nan 8.230 nan 0.000 0.451 72 F N -0.084 119.797 119.950 -0.114 0.000 2.661 72 F HA 0.170 4.715 4.527 0.030 0.000 0.298 72 F C 0.682 176.348 175.800 -0.225 0.000 1.137 72 F CA -0.499 57.429 58.000 -0.120 0.000 1.454 72 F CB 0.066 39.029 39.000 -0.062 0.000 1.103 72 F HN 0.265 nan 8.300 nan 0.000 0.577 73 L N -2.217 118.895 121.223 -0.185 0.000 2.459 73 L HA 0.578 4.939 4.340 0.035 0.000 0.238 73 L C -1.588 174.846 176.870 -0.727 0.000 1.152 73 L CA -1.459 53.065 54.840 -0.526 0.000 1.091 73 L CB 0.537 42.505 42.059 -0.153 0.000 1.596 73 L HN -0.159 nan 8.230 nan 0.000 0.422 74 H N -2.767 116.328 119.070 0.042 0.000 3.224 74 H HA 0.710 5.274 4.556 0.015 0.000 0.331 74 H C -0.384 174.959 175.328 0.025 0.000 1.002 74 H CA -0.203 55.861 56.048 0.026 0.000 1.473 74 H CB 1.402 31.179 29.762 0.025 0.000 1.830 74 H HN 0.577 nan 8.280 nan 0.000 0.485 75 T N 0.454 115.077 114.554 0.116 0.000 3.221 75 T HA 0.612 4.983 4.350 0.035 0.000 0.250 75 T C 1.183 175.922 174.700 0.064 0.000 0.988 75 T CA 1.613 63.762 62.100 0.081 0.000 1.163 75 T CB 0.152 69.050 68.868 0.050 0.000 1.098 75 T HN 0.823 nan 8.240 nan 0.000 0.422 76 A N 0.662 123.510 122.820 0.046 0.000 3.570 76 A HA 0.100 4.442 4.320 0.035 0.000 0.199 76 A C -0.096 177.497 177.584 0.015 0.000 1.297 76 A CA 0.362 52.418 52.037 0.033 0.000 1.172 76 A CB -0.738 18.284 19.000 0.037 0.000 0.810 76 A HN 0.385 nan 8.150 nan 0.000 0.390 77 K N 0.324 120.732 120.400 0.014 0.000 2.422 77 K HA 0.729 5.071 4.320 0.035 0.000 0.251 77 K C -1.236 175.366 176.600 0.002 0.000 0.933 77 K CA -0.106 56.183 56.287 0.003 0.000 0.798 77 K CB 1.871 34.371 32.500 -0.000 0.000 1.238 77 K HN 1.420 nan 8.250 nan 0.000 0.428 78 I N 1.878 122.444 120.570 -0.006 0.000 2.447 78 I HA 0.538 4.730 4.170 0.035 0.000 0.287 78 I C -1.507 174.600 176.117 -0.016 0.000 1.023 78 I CA -0.652 60.643 61.300 -0.008 0.000 1.083 78 I CB 1.866 39.861 38.000 -0.010 0.000 1.245 78 I HN 0.267 nan 8.210 nan 0.000 0.434 79 V N 5.043 124.946 119.914 -0.018 0.000 2.667 79 V HA 0.820 4.961 4.120 0.035 0.000 0.308 79 V C 0.178 176.248 176.094 -0.040 0.000 1.048 79 V CA -0.300 61.984 62.300 -0.027 0.000 0.928 79 V CB 1.637 33.446 31.823 -0.023 0.000 1.004 79 V HN 0.962 nan 8.190 nan 0.000 0.444 80 S N 0.954 116.625 115.700 -0.050 0.000 2.595 80 S HA 1.028 5.520 4.470 0.035 0.000 0.281 80 S C -0.296 174.252 174.600 -0.086 0.000 1.117 80 S CA -0.181 57.978 58.200 -0.069 0.000 0.873 80 S CB 2.205 65.368 63.200 -0.062 0.000 1.108 80 S HN 1.794 nan 8.310 nan 0.000 0.477 84 D N 0.410 120.586 120.400 -0.373 0.000 2.640 84 D HA 0.029 4.690 4.640 0.035 0.000 0.282 84 D C -0.667 175.635 176.300 0.004 0.000 1.558 84 D CA -0.217 53.711 54.000 -0.120 0.000 0.820 84 D CB 0.377 41.161 40.800 -0.027 0.000 1.243 84 D HN 0.258 nan 8.370 nan 0.000 0.456 85 Y N 0.932 121.192 120.300 -0.067 0.000 2.953 85 Y HA -0.275 4.296 4.550 0.035 0.000 0.216 85 Y C 1.491 177.430 175.900 0.064 0.000 1.125 85 Y CA 0.429 58.432 58.100 -0.162 0.000 0.882 85 Y CB -2.209 36.003 38.460 -0.412 0.000 1.148 85 Y HN -0.051 nan 8.280 nan 0.000 0.479 86 S N -1.344 114.498 115.700 0.237 0.000 2.807 86 S HA -0.001 4.490 4.470 0.035 0.000 0.247 86 S C 1.882 176.580 174.600 0.162 0.000 1.078 86 S CA 0.365 58.737 58.200 0.286 0.000 0.867 86 S CB -0.163 63.115 63.200 0.131 0.000 0.797 86 S HN 0.335 nan 8.310 nan 0.000 0.515 87 V N 1.357 121.313 119.914 0.071 0.000 2.250 87 V HA -0.215 3.927 4.120 0.035 0.000 0.253 87 V C 2.348 178.470 176.094 0.046 0.000 1.065 87 V CA 2.405 64.725 62.300 0.032 0.000 1.039 87 V CB -1.491 30.326 31.823 -0.009 0.000 0.647 87 V HN 0.488 nan 8.190 nan 0.000 0.446 88 S N 0.196 115.936 115.700 0.068 0.000 2.368 88 S HA 0.042 4.533 4.470 0.035 0.000 0.225 88 S C 1.350 175.998 174.600 0.079 0.000 1.030 88 S CA 0.798 59.038 58.200 0.067 0.000 0.999 88 S CB -0.937 62.305 63.200 0.071 0.000 0.844 88 S HN 1.465 nan 8.310 nan 0.000 0.459 89 A N 0.433 123.331 122.820 0.131 0.000 1.562 89 A HA 0.156 4.497 4.320 0.035 0.000 0.264 89 A C 1.081 178.699 177.584 0.056 0.000 1.128 89 A CA 1.064 53.159 52.037 0.098 0.000 1.020 89 A CB -1.864 17.155 19.000 0.031 0.000 1.050 89 A HN 1.775 nan 8.150 nan 0.000 0.248 90 G N 0.492 109.332 108.800 0.067 0.000 2.427 90 G HA2 0.251 4.233 3.960 0.035 0.000 0.193 90 G HA3 0.251 4.233 3.960 0.035 0.000 0.193 90 G C 0.022 174.949 174.900 0.045 0.000 1.086 90 G CA 0.394 45.522 45.100 0.046 0.000 0.818 90 G HN 2.544 nan 8.290 nan 0.000 0.490 91 S N -1.093 114.637 115.700 0.049 0.000 2.525 91 S HA 0.731 5.222 4.470 0.035 0.000 0.290 91 S C 1.081 175.706 174.600 0.041 0.000 1.152 91 S CA -0.051 58.176 58.200 0.044 0.000 1.072 91 S CB 2.674 65.899 63.200 0.042 0.000 1.027 91 S HN 0.371 nan 8.310 nan 0.000 0.500 92 K N 0.751 121.177 120.400 0.044 0.000 2.029 92 K HA 0.263 4.604 4.320 0.035 0.000 0.205 92 K C 0.191 176.813 176.600 0.037 0.000 1.042 92 K CA 0.463 56.775 56.287 0.042 0.000 0.949 92 K CB -0.030 32.499 32.500 0.048 0.000 0.740 92 K HN 0.515 nan 8.250 nan 0.000 0.442 93 L N 3.044 124.289 121.223 0.037 0.000 2.315 93 L HA 0.262 4.624 4.340 0.035 0.000 0.278 93 L C -1.274 175.613 176.870 0.029 0.000 1.088 93 L CA -0.114 54.746 54.840 0.033 0.000 0.899 93 L CB 0.737 42.816 42.059 0.034 0.000 1.277 93 L HN -0.082 nan 8.230 nan 0.000 0.431 94 V N 4.293 124.224 119.914 0.027 0.000 2.435 94 V HA 0.606 4.748 4.120 0.035 0.000 0.290 94 V C -0.007 176.101 176.094 0.023 0.000 1.030 94 V CA -0.842 61.471 62.300 0.022 0.000 0.881 94 V CB 2.254 34.086 31.823 0.015 0.000 0.983 94 V HN 0.386 nan 8.190 nan 0.000 0.445 95 V N 6.421 126.348 119.914 0.022 0.000 2.841 95 V HA 0.826 4.967 4.120 0.035 0.000 0.310 95 V C -1.068 175.038 176.094 0.020 0.000 1.090 95 V CA -0.544 61.775 62.300 0.030 0.000 0.930 95 V CB 2.051 33.900 31.823 0.043 0.000 1.014 95 V HN 0.974 nan 8.190 nan 0.000 0.425 96 I N 4.226 124.815 120.570 0.032 0.000 2.892 96 I HA 0.889 5.081 4.170 0.035 0.000 0.306 96 I C 0.312 176.456 176.117 0.045 0.000 1.078 96 I CA 0.654 61.964 61.300 0.016 0.000 1.032 96 I CB 2.535 40.521 38.000 -0.023 0.000 1.229 96 I HN 0.814 nan 8.210 nan 0.000 0.435 97 T N 2.362 116.920 114.554 0.006 0.000 3.349 97 T HA 0.883 5.254 4.350 0.035 0.000 0.169 97 T C 0.539 175.248 174.700 0.014 0.000 0.938 97 T CA 0.101 62.190 62.100 -0.020 0.000 1.017 97 T CB -0.693 68.070 68.868 -0.174 0.000 1.476 97 T HN 2.133 nan 8.240 nan 0.000 0.327 98 A N 0.029 122.831 122.820 -0.030 0.000 2.439 98 A HA 0.420 4.761 4.320 0.035 0.000 0.686 98 A C 0.141 177.705 177.584 -0.035 0.000 0.142 98 A CA -0.400 51.634 52.037 -0.005 0.000 0.028 98 A CB -1.478 17.567 19.000 0.073 0.000 3.973 98 A HN 1.650 nan 8.150 nan 0.000 0.548 99 G N -0.558 108.227 108.800 -0.026 0.000 2.325 99 G HA2 0.834 4.815 3.960 0.035 0.000 0.298 99 G HA3 0.834 4.815 3.960 0.035 0.000 0.298 99 G C 0.285 175.174 174.900 -0.019 0.000 1.134 99 G CA 0.893 45.969 45.100 -0.041 0.000 0.876 99 G HN 2.564 nan 8.290 nan 0.000 0.452 100 A N 2.973 125.779 122.820 -0.024 0.000 1.705 100 A HA 0.370 4.712 4.320 0.035 0.000 0.235 100 A C -0.047 177.536 177.584 -0.001 0.000 2.307 100 A CA -0.868 51.164 52.037 -0.009 0.000 2.049 100 A CB -0.630 18.368 19.000 -0.003 0.000 0.440 100 A HN 0.938 nan 8.150 nan 0.000 0.939 101 R N 1.000 121.500 120.500 0.000 0.000 2.604 101 R HA 0.730 5.092 4.340 0.035 0.000 0.287 101 R C -0.068 176.255 176.300 0.039 0.000 0.970 101 R CA -0.816 55.298 56.100 0.025 0.000 0.946 101 R CB 0.716 31.033 30.300 0.027 0.000 1.127 101 R HN 0.490 nan 8.270 nan 0.000 0.473 102 Q N 1.852 121.683 119.800 0.051 0.000 2.333 102 Q HA -0.047 4.314 4.340 0.035 0.000 0.299 102 Q C -0.238 175.790 176.000 0.046 0.000 1.067 102 Q CA 0.565 56.394 55.803 0.043 0.000 0.943 102 Q CB 0.460 29.223 28.738 0.042 0.000 1.233 102 Q HN 0.432 nan 8.270 nan 0.000 0.401 106 G N 1.600 110.405 108.800 0.008 0.000 2.720 106 G HA2 0.110 4.091 3.960 0.035 0.000 0.237 106 G HA3 0.110 4.091 3.960 0.035 0.000 0.237 106 G C 0.152 175.055 174.900 0.005 0.000 1.239 106 G CA 0.287 45.390 45.100 0.005 0.000 0.847 106 G HN 0.364 nan 8.290 nan 0.000 0.593 107 E N -0.547 119.654 120.200 0.002 0.000 4.452 107 E HA 0.274 4.645 4.350 0.035 0.000 0.538 107 E C 0.680 177.283 176.600 0.005 0.000 0.919 107 E CA 0.193 56.594 56.400 0.000 0.000 3.456 107 E CB 0.028 29.726 29.700 -0.004 0.000 2.092 107 E HN 0.406 nan 8.360 nan 0.000 0.530 108 S N -0.607 115.096 115.700 0.004 0.000 3.672 108 S HA -0.156 4.335 4.470 0.035 0.000 0.294 108 S C 0.843 175.446 174.600 0.006 0.000 1.200 108 S CA 0.863 59.066 58.200 0.006 0.000 0.837 108 S CB -1.098 62.106 63.200 0.007 0.000 0.972 108 S HN 0.532 nan 8.310 nan 0.000 0.583 109 R N 0.695 121.199 120.500 0.007 0.000 2.127 109 R HA -0.033 4.328 4.340 0.035 0.000 0.238 109 R C 2.021 178.323 176.300 0.004 0.000 1.134 109 R CA 1.853 57.960 56.100 0.011 0.000 0.975 109 R CB -0.254 30.057 30.300 0.019 0.000 0.865 109 R HN 0.637 nan 8.270 nan 0.000 0.447 110 L N 0.592 121.817 121.223 0.002 0.000 2.141 110 L HA -0.139 4.222 4.340 0.035 0.000 0.209 110 L C 1.972 178.837 176.870 -0.009 0.000 1.094 110 L CA 1.126 55.963 54.840 -0.004 0.000 0.763 110 L CB -0.412 41.650 42.059 0.004 0.000 0.908 110 L HN 0.263 nan 8.230 nan 0.000 0.437 111 N N 0.346 119.044 118.700 -0.003 0.000 2.036 111 N HA -0.223 4.539 4.740 0.035 0.000 0.195 111 N C 1.689 177.191 175.510 -0.013 0.000 1.037 111 N CA 1.313 54.361 53.050 -0.003 0.000 0.855 111 N CB -0.423 38.065 38.487 0.002 0.000 1.033 111 N HN 0.181 nan 8.380 nan 0.000 0.423 112 L N -0.262 120.953 121.223 -0.013 0.000 2.605 112 L HA -0.219 4.142 4.340 0.035 0.000 0.228 112 L C 2.033 178.876 176.870 -0.046 0.000 1.155 112 L CA 0.410 55.237 54.840 -0.022 0.000 0.800 112 L CB -0.864 41.184 42.059 -0.017 0.000 0.921 112 L HN 0.124 nan 8.230 nan 0.000 0.449 113 V N -0.548 119.336 119.914 -0.050 0.000 2.323 113 V HA -0.265 3.876 4.120 0.035 0.000 0.244 113 V C 2.536 178.587 176.094 -0.072 0.000 1.041 113 V CA 1.878 64.131 62.300 -0.077 0.000 1.025 113 V CB 0.222 32.007 31.823 -0.063 0.000 0.656 113 V HN 0.477 nan 8.190 nan 0.000 0.451 114 Q N 1.295 121.070 119.800 -0.042 0.000 1.942 114 Q HA -0.223 4.138 4.340 0.035 0.000 0.203 114 Q C 2.246 178.227 176.000 -0.032 0.000 0.987 114 Q CA 2.675 58.459 55.803 -0.032 0.000 0.844 114 Q CB -0.603 28.126 28.738 -0.014 0.000 0.911 114 Q HN 0.780 nan 8.270 nan 0.000 0.423 115 R N -0.322 120.166 120.500 -0.020 0.000 2.316 115 R HA -0.087 4.274 4.340 0.035 0.000 0.232 115 R C 1.703 177.996 176.300 -0.011 0.000 1.137 115 R CA 1.781 57.875 56.100 -0.011 0.000 1.012 115 R CB -0.574 29.723 30.300 -0.005 0.000 0.859 115 R HN 0.325 nan 8.270 nan 0.000 0.474 116 N N -0.036 118.644 118.700 -0.033 0.000 2.278 116 N HA -0.021 4.740 4.740 0.035 0.000 0.181 116 N C 1.453 176.948 175.510 -0.026 0.000 1.023 116 N CA 0.579 53.609 53.050 -0.034 0.000 0.862 116 N CB 0.215 38.651 38.487 -0.086 0.000 1.003 116 N HN -0.027 nan 8.380 nan 0.000 0.431 117 V N 2.202 122.058 119.914 -0.095 0.000 2.568 117 V HA -0.263 3.878 4.120 0.035 0.000 0.253 117 V C 1.808 177.880 176.094 -0.037 0.000 1.072 117 V CA 1.355 63.586 62.300 -0.115 0.000 1.084 117 V CB -0.666 31.023 31.823 -0.222 0.000 0.676 117 V HN 0.363 nan 8.190 nan 0.000 0.469 118 N N 0.247 118.939 118.700 -0.014 0.000 2.002 118 N HA -0.231 4.530 4.740 0.035 0.000 0.199 118 N C 1.963 177.539 175.510 0.111 0.000 1.060 118 N CA 2.382 55.452 53.050 0.033 0.000 0.867 118 N CB -0.314 38.200 38.487 0.046 0.000 1.069 118 N HN 0.580 nan 8.380 nan 0.000 0.430 119 I N -0.470 120.175 120.570 0.125 0.000 2.202 119 I HA -0.199 3.992 4.170 0.035 0.000 0.242 119 I C 2.263 178.475 176.117 0.158 0.000 1.091 119 I CA 1.366 62.761 61.300 0.158 0.000 1.368 119 I CB -0.760 37.301 38.000 0.102 0.000 1.058 119 I HN 0.038 nan 8.210 nan 0.000 0.410 120 F N 2.516 122.452 119.950 -0.023 0.000 2.115 120 F HA -0.311 4.237 4.527 0.035 0.000 0.300 120 F C 2.634 178.376 175.800 -0.096 0.000 1.092 120 F CA 2.571 60.534 58.000 -0.061 0.000 1.245 120 F CB -0.342 38.604 39.000 -0.089 0.000 0.995 120 F HN 0.074 nan 8.300 nan 0.000 0.481 121 K N 0.317 120.811 120.400 0.157 0.000 1.988 121 K HA -0.290 4.051 4.320 0.035 0.000 0.221 121 K C 2.184 178.684 176.600 -0.167 0.000 1.053 121 K CA 2.574 58.819 56.287 -0.070 0.000 0.959 121 K CB -1.051 31.278 32.500 -0.284 0.000 0.728 121 K HN 0.347 nan 8.250 nan 0.000 0.447 122 F N 1.224 121.112 119.950 -0.103 0.000 2.147 122 F HA -0.257 4.291 4.527 0.035 0.000 0.301 122 F C 2.302 177.952 175.800 -0.250 0.000 1.084 122 F CA 1.354 59.272 58.000 -0.137 0.000 1.268 122 F CB -0.352 38.593 39.000 -0.093 0.000 1.009 122 F HN 0.109 nan 8.300 nan 0.000 0.486 123 I N -0.357 120.137 120.570 -0.126 0.000 2.185 123 I HA -0.362 3.829 4.170 0.035 0.000 0.246 123 I C 2.125 177.973 176.117 -0.447 0.000 1.088 123 I CA 0.825 61.898 61.300 -0.378 0.000 1.347 123 I CB -0.683 37.059 38.000 -0.430 0.000 1.041 123 I HN 0.047 nan 8.210 nan 0.000 0.415 124 I N 0.913 121.253 120.570 -0.383 0.000 2.091 124 I HA -0.250 3.941 4.170 0.035 0.000 0.240 124 I C 0.018 176.002 176.117 -0.221 0.000 1.046 124 I CA 1.990 63.112 61.300 -0.296 0.000 1.306 124 I CB -3.147 34.742 38.000 -0.185 0.000 1.018 124 I HN 0.225 nan 8.210 nan 0.000 0.404 125 P HA -0.169 nan 4.420 nan 0.000 0.215 125 P C 1.306 178.510 177.300 -0.160 0.000 1.153 125 P CA 1.890 64.926 63.100 -0.107 0.000 0.853 125 P CB -0.316 31.359 31.700 -0.042 0.000 0.788 126 N N 0.239 118.754 118.700 -0.309 0.000 2.022 126 N HA -0.120 4.641 4.740 0.035 0.000 0.194 126 N C 1.867 177.052 175.510 -0.543 0.000 1.057 126 N CA 1.057 53.799 53.050 -0.514 0.000 0.849 126 N CB -0.774 37.071 38.487 -1.072 0.000 1.044 126 N HN 0.054 nan 8.380 nan 0.000 0.424 127 I N 0.438 120.686 120.570 -0.537 0.000 2.423 127 I HA -0.197 3.994 4.170 0.035 0.000 0.254 127 I C 2.054 178.077 176.117 -0.157 0.000 1.151 127 I CA 0.791 61.906 61.300 -0.309 0.000 1.421 127 I CB -0.210 37.633 38.000 -0.262 0.000 1.079 127 I HN 0.057 nan 8.210 nan 0.000 0.431 128 V N 0.022 119.855 119.914 -0.136 0.000 2.426 128 V HA -0.158 3.983 4.120 0.035 0.000 0.242 128 V C 2.458 178.561 176.094 0.016 0.000 1.036 128 V CA 1.434 63.703 62.300 -0.052 0.000 1.044 128 V CB -0.265 31.523 31.823 -0.059 0.000 0.688 128 V HN 0.314 nan 8.190 nan 0.000 0.462 129 K N -0.550 119.881 120.400 0.051 0.000 2.074 129 K HA -0.222 4.119 4.320 0.035 0.000 0.209 129 K C 1.839 178.592 176.600 0.256 0.000 1.048 129 K CA 2.200 58.590 56.287 0.171 0.000 0.926 129 K CB -0.262 32.407 32.500 0.280 0.000 0.713 129 K HN 0.693 nan 8.250 nan 0.000 0.444 130 H N -1.145 117.923 119.070 -0.004 0.000 2.562 130 H HA 0.073 4.650 4.556 0.035 0.000 0.267 130 H C 0.391 175.725 175.328 0.010 0.000 0.959 130 H CA -0.075 55.980 56.048 0.011 0.000 1.204 130 H CB 0.473 30.256 29.762 0.034 0.000 1.430 130 H HN 0.068 nan 8.280 nan 0.000 0.545 131 S N 0.887 116.662 115.700 0.125 0.000 2.454 131 S HA 0.005 4.496 4.470 0.035 0.000 0.306 131 S C 0.362 174.988 174.600 0.043 0.000 1.100 131 S CA -0.913 57.328 58.200 0.067 0.000 1.087 131 S CB 1.936 65.159 63.200 0.039 0.000 1.019 131 S HN 0.259 nan 8.310 nan 0.000 0.480 132 D N 1.308 121.726 120.400 0.030 0.000 3.107 132 D HA -0.202 4.459 4.640 0.035 0.000 0.203 132 D C 0.302 176.619 176.300 0.029 0.000 1.146 132 D CA 0.814 54.832 54.000 0.030 0.000 0.606 132 D CB -0.979 39.843 40.800 0.036 0.000 1.110 132 D HN 0.729 nan 8.370 nan 0.000 0.404 133 C N -0.827 118.487 119.300 0.024 0.000 2.454 133 C HA 0.822 5.303 4.460 0.035 0.000 0.336 133 C C 0.213 175.211 174.990 0.014 0.000 1.189 133 C CA -1.281 57.750 59.018 0.023 0.000 1.877 133 C CB 1.228 28.983 27.740 0.025 0.000 2.348 133 C HN 0.208 nan 8.230 nan 0.000 0.508 134 L N 0.595 121.829 121.223 0.018 0.000 2.329 134 L HA 0.734 5.095 4.340 0.035 0.000 0.279 134 L C -0.802 176.086 176.870 0.029 0.000 1.014 134 L CA -0.710 54.140 54.840 0.017 0.000 0.814 134 L CB 0.965 43.034 42.059 0.017 0.000 1.257 134 L HN 0.567 nan 8.230 nan 0.000 0.424 135 K N 2.166 122.591 120.400 0.041 0.000 2.263 135 K HA 0.421 4.762 4.320 0.035 0.000 0.272 135 K C -0.788 175.846 176.600 0.057 0.000 1.033 135 K CA -0.296 56.019 56.287 0.046 0.000 0.884 135 K CB 1.301 33.833 32.500 0.053 0.000 1.107 135 K HN 0.534 nan 8.250 nan 0.000 0.460 136 E N 3.473 123.702 120.200 0.049 0.000 2.133 136 E HA 0.261 4.632 4.350 0.035 0.000 0.274 136 E C -0.763 175.876 176.600 0.066 0.000 0.930 136 E CA -0.839 55.590 56.400 0.050 0.000 0.770 136 E CB 1.139 30.861 29.700 0.037 0.000 1.104 136 E HN 0.236 nan 8.360 nan 0.000 0.403 137 L N 2.773 124.040 121.223 0.074 0.000 2.287 137 L HA 0.195 4.556 4.340 0.035 0.000 0.280 137 L C 1.059 177.984 176.870 0.093 0.000 1.055 137 L CA -0.054 54.847 54.840 0.102 0.000 0.863 137 L CB 0.117 42.253 42.059 0.128 0.000 1.245 137 L HN 0.683 nan 8.230 nan 0.000 0.432 138 H N 2.828 121.894 119.070 -0.007 0.000 2.547 138 H HA 0.126 4.703 4.556 0.034 0.000 0.272 138 H C -1.525 173.784 175.328 -0.032 0.000 0.989 138 H CA -0.857 55.172 56.048 -0.033 0.000 1.214 138 H CB 0.249 29.998 29.762 -0.023 0.000 1.389 138 H HN 0.380 nan 8.280 nan 0.000 0.577 139 P HA -0.061 nan 4.420 nan 0.000 0.268 139 P C 0.097 177.434 177.300 0.061 0.000 1.208 139 P CA 0.276 63.437 63.100 0.101 0.000 0.777 139 P CB 0.882 32.659 31.700 0.128 0.000 0.875 140 E N 1.375 121.601 120.200 0.045 0.000 2.459 140 E HA 0.020 4.392 4.350 0.035 0.000 0.264 140 E C 0.211 176.796 176.600 -0.025 0.000 1.055 140 E CA 0.330 56.746 56.400 0.027 0.000 0.957 140 E CB -0.457 29.257 29.700 0.024 0.000 0.952 140 E HN 0.338 nan 8.360 nan 0.000 0.448 141 L N 1.617 122.834 121.223 -0.009 0.000 3.468 141 L HA -0.225 4.137 4.340 0.035 0.000 0.537 141 L C 1.350 178.172 176.870 -0.080 0.000 1.321 141 L CA 0.454 55.272 54.840 -0.036 0.000 0.899 141 L CB -1.950 40.064 42.059 -0.075 0.000 1.635 141 L HN 0.747 nan 8.230 nan 0.000 0.856 142 G N 0.566 109.287 108.800 -0.132 0.000 2.812 142 G HA2 -0.386 3.595 3.960 0.035 0.000 0.218 142 G HA3 -0.386 3.595 3.960 0.035 0.000 0.218 142 G C 1.459 176.306 174.900 -0.088 0.000 1.287 142 G CA 2.571 47.564 45.100 -0.179 0.000 0.796 142 G HN 0.756 nan 8.290 nan 0.000 0.649 143 T N -0.309 114.209 114.554 -0.060 0.000 2.536 143 T HA -0.311 4.060 4.350 0.035 0.000 0.263 143 T C 1.911 176.586 174.700 -0.042 0.000 1.115 143 T CA 2.564 64.645 62.100 -0.032 0.000 1.180 143 T CB -0.885 67.967 68.868 -0.027 0.000 0.864 143 T HN 0.331 nan 8.240 nan 0.000 0.419 144 D N 0.867 121.220 120.400 -0.079 0.000 2.242 144 D HA -0.163 4.498 4.640 0.035 0.000 0.193 144 D C 2.357 178.544 176.300 -0.188 0.000 1.005 144 D CA 1.936 55.856 54.000 -0.134 0.000 0.856 144 D CB -0.355 40.364 40.800 -0.135 0.000 1.001 144 D HN 0.555 nan 8.370 nan 0.000 0.452 145 K N -0.016 120.240 120.400 -0.241 0.000 2.089 145 K HA -0.246 4.095 4.320 0.035 0.000 0.210 145 K C 2.159 178.582 176.600 -0.295 0.000 1.048 145 K CA 1.290 57.316 56.287 -0.435 0.000 0.926 145 K CB -0.411 31.787 32.500 -0.504 0.000 0.714 145 K HN 0.322 nan 8.250 nan 0.000 0.448 146 N N 0.826 119.460 118.700 -0.110 0.000 2.055 146 N HA -0.283 4.478 4.740 0.035 0.000 0.200 146 N C 1.902 177.378 175.510 -0.056 0.000 1.037 146 N CA 1.634 54.688 53.050 0.008 0.000 0.881 146 N CB -0.002 38.536 38.487 0.085 0.000 1.075 146 N HN 0.078 nan 8.380 nan 0.000 0.470 147 K N 0.403 120.687 120.400 -0.192 0.000 2.049 147 K HA -0.287 4.054 4.320 0.035 0.000 0.219 147 K C 2.035 178.613 176.600 -0.037 0.000 1.056 147 K CA 1.858 57.950 56.287 -0.325 0.000 0.946 147 K CB -0.391 31.937 32.500 -0.287 0.000 0.723 147 K HN 0.274 nan 8.250 nan 0.000 0.453 148 Q N 1.095 120.863 119.800 -0.052 0.000 1.991 148 Q HA -0.234 4.127 4.340 0.035 0.000 0.213 148 Q C 1.851 177.954 176.000 0.172 0.000 1.022 148 Q CA 2.305 58.123 55.803 0.024 0.000 0.877 148 Q CB -1.050 27.527 28.738 -0.270 0.000 0.970 148 Q HN 0.481 nan 8.270 nan 0.000 0.414 149 D N -0.983 119.588 120.400 0.284 0.000 2.092 149 D HA -0.188 4.474 4.640 0.035 0.000 0.193 149 D C 1.711 178.118 176.300 0.180 0.000 0.994 149 D CA 1.478 55.662 54.000 0.307 0.000 0.828 149 D CB -0.532 40.503 40.800 0.392 0.000 0.963 149 D HN 0.360 nan 8.370 nan 0.000 0.450 150 W N 1.907 123.185 121.300 -0.037 0.000 2.292 150 W HA -0.251 4.431 4.660 0.035 0.000 0.330 150 W C 2.489 178.956 176.519 -0.087 0.000 1.264 150 W CA 2.865 60.145 57.345 -0.109 0.000 1.235 150 W CB -0.720 28.555 29.460 -0.307 0.000 1.164 150 W HN -0.079 nan 8.180 nan 0.000 0.461 151 K N 0.148 120.499 120.400 -0.081 0.000 2.044 151 K HA -0.241 4.100 4.320 0.035 0.000 0.210 151 K C 2.084 178.593 176.600 -0.152 0.000 1.049 151 K CA 1.774 57.886 56.287 -0.292 0.000 0.927 151 K CB -0.915 31.549 32.500 -0.059 0.000 0.713 151 K HN 0.261 nan 8.250 nan 0.000 0.443 152 L N 1.340 122.590 121.223 0.044 0.000 1.963 152 L HA -0.257 4.104 4.340 0.035 0.000 0.220 152 L C 2.657 179.508 176.870 -0.032 0.000 1.076 152 L CA 2.663 57.553 54.840 0.084 0.000 0.772 152 L CB -1.230 40.908 42.059 0.131 0.000 0.892 152 L HN 0.418 nan 8.230 nan 0.000 0.435 153 S N -1.066 114.601 115.700 -0.055 0.000 2.335 153 S HA 0.001 4.492 4.470 0.035 0.000 0.217 153 S C 1.432 175.933 174.600 -0.166 0.000 1.032 153 S CA 0.712 58.861 58.200 -0.085 0.000 0.985 153 S CB -0.641 62.528 63.200 -0.052 0.000 0.896 153 S HN 0.714 nan 8.310 nan 0.000 0.445 154 G N 1.542 110.156 108.800 -0.309 0.000 2.204 154 G HA2 -0.139 3.842 3.960 0.035 0.000 0.244 154 G HA3 -0.139 3.842 3.960 0.035 0.000 0.244 154 G C -0.218 174.492 174.900 -0.315 0.000 1.062 154 G CA -0.052 44.754 45.100 -0.490 0.000 0.798 154 G HN 0.435 nan 8.290 nan 0.000 0.496 155 L N 0.899 122.005 121.223 -0.196 0.000 2.371 155 L HA 0.338 4.700 4.340 0.035 0.000 0.272 155 L C -1.307 175.605 176.870 0.070 0.000 1.124 155 L CA -1.442 53.380 54.840 -0.030 0.000 0.816 155 L CB 0.613 42.685 42.059 0.021 0.000 1.129 155 L HN 0.062 nan 8.230 nan 0.000 0.448 156 P HA 0.003 nan 4.420 nan 0.000 0.262 156 P C 0.668 178.239 177.300 0.451 0.000 1.199 156 P CA -0.136 63.165 63.100 0.334 0.000 0.763 156 P CB 0.677 32.655 31.700 0.462 0.000 0.790 157 M N 3.807 123.872 119.600 0.775 0.000 4.668 157 M HA -0.342 4.159 4.480 0.035 0.000 0.301 157 M C 2.240 178.716 176.300 0.293 0.000 0.899 157 M CA 2.720 58.368 55.300 0.579 0.000 0.992 157 M CB -2.123 30.719 32.600 0.404 0.000 1.334 157 M HN 0.645 nan 8.290 nan 0.000 0.716 158 H N -0.689 118.476 119.070 0.159 0.000 2.509 158 H HA -0.240 4.337 4.556 0.035 0.000 0.290 158 H C 1.771 177.162 175.328 0.105 0.000 1.125 158 H CA 2.309 58.419 56.048 0.103 0.000 1.156 158 H CB -0.901 28.910 29.762 0.082 0.000 1.341 158 H HN 0.579 nan 8.280 nan 0.000 0.522 159 R N 0.337 120.642 120.500 -0.324 0.000 2.334 159 R HA 0.219 4.581 4.340 0.035 0.000 0.212 159 R C 0.265 176.559 176.300 -0.010 0.000 0.897 159 R CA 0.282 56.261 56.100 -0.202 0.000 1.056 159 R CB 0.476 30.596 30.300 -0.301 0.000 1.046 159 R HN 0.351 nan 8.270 nan 0.000 0.513 160 I N -0.946 119.669 120.570 0.074 0.000 2.362 160 I HA 0.457 4.648 4.170 0.035 0.000 0.289 160 I C -0.999 175.174 176.117 0.094 0.000 0.994 160 I CA -1.275 60.107 61.300 0.137 0.000 1.158 160 I CB 1.130 39.311 38.000 0.303 0.000 1.315 160 I HN -0.251 nan 8.210 nan 0.000 0.451 161 I N 5.958 126.574 120.570 0.076 0.000 2.582 161 I HA 0.611 4.802 4.170 0.035 0.000 0.292 161 I C 1.041 177.190 176.117 0.053 0.000 1.066 161 I CA -0.752 60.576 61.300 0.046 0.000 1.053 161 I CB 0.990 39.008 38.000 0.030 0.000 1.241 161 I HN 0.777 nan 8.210 nan 0.000 0.421 162 G N 2.239 111.061 108.800 0.037 0.000 2.551 162 G HA2 0.200 4.181 3.960 0.035 0.000 0.214 162 G HA3 0.200 4.181 3.960 0.035 0.000 0.214 162 G C 0.736 175.630 174.900 -0.011 0.000 1.250 162 G CA 1.299 46.416 45.100 0.027 0.000 0.825 162 G HN 0.627 nan 8.290 nan 0.000 0.549 163 S N -2.896 112.774 115.700 -0.051 0.000 2.832 163 S HA -0.068 4.424 4.470 0.035 0.000 0.169 163 S C 1.752 176.261 174.600 -0.152 0.000 0.687 163 S CA 0.971 59.115 58.200 -0.094 0.000 1.185 163 S CB -1.574 61.560 63.200 -0.110 0.000 0.769 163 S HN 1.252 nan 8.310 nan 0.000 0.574 164 G N 1.366 110.049 108.800 -0.194 0.000 3.869 164 G HA2 -0.464 3.517 3.960 0.035 0.000 0.260 164 G HA3 -0.464 3.517 3.960 0.035 0.000 0.260 164 G C 1.264 176.179 174.900 0.026 0.000 0.870 164 G CA 1.418 46.392 45.100 -0.211 0.000 0.731 164 G HN 0.946 nan 8.290 nan 0.000 1.403 165 C N 2.680 122.057 119.300 0.128 0.000 2.509 165 C HA 0.128 4.609 4.460 0.035 0.000 0.301 165 C C 2.501 177.583 174.990 0.154 0.000 1.317 165 C CA 0.156 59.294 59.018 0.200 0.000 1.667 165 C CB -2.458 25.360 27.740 0.130 0.000 1.717 165 C HN 0.724 nan 8.230 nan 0.000 0.595 166 N N 2.048 120.818 118.700 0.117 0.000 2.000 166 N HA -0.223 4.539 4.740 0.035 0.000 0.198 166 N C 1.867 177.434 175.510 0.096 0.000 1.057 166 N CA 2.227 55.336 53.050 0.100 0.000 0.858 166 N CB -0.829 37.684 38.487 0.044 0.000 1.057 166 N HN 0.635 nan 8.380 nan 0.000 0.423 167 L N -0.779 120.504 121.223 0.100 0.000 2.127 167 L HA -0.074 4.287 4.340 0.035 0.000 0.211 167 L C 1.875 178.803 176.870 0.097 0.000 1.089 167 L CA 1.686 56.579 54.840 0.090 0.000 0.757 167 L CB -0.727 41.388 42.059 0.094 0.000 0.899 167 L HN -0.051 nan 8.230 nan 0.000 0.434 168 D N 1.159 121.628 120.400 0.115 0.000 2.321 168 D HA -0.233 4.429 4.640 0.035 0.000 0.194 168 D C 2.288 178.668 176.300 0.133 0.000 1.013 168 D CA 2.270 56.342 54.000 0.119 0.000 0.863 168 D CB -0.374 40.512 40.800 0.143 0.000 1.011 168 D HN 0.511 nan 8.370 nan 0.000 0.457 169 S N 0.706 116.456 115.700 0.083 0.000 2.404 169 S HA -0.312 4.179 4.470 0.035 0.000 0.230 169 S C 2.112 176.750 174.600 0.063 0.000 1.046 169 S CA 2.208 60.432 58.200 0.040 0.000 1.135 169 S CB -0.908 62.194 63.200 -0.163 0.000 1.056 169 S HN 0.502 nan 8.310 nan 0.000 0.426 170 A N 1.744 124.578 122.820 0.023 0.000 1.909 170 A HA -0.302 4.039 4.320 0.035 0.000 0.221 170 A C 2.200 179.865 177.584 0.136 0.000 1.223 170 A CA 2.335 54.397 52.037 0.041 0.000 0.658 170 A CB -0.782 18.244 19.000 0.044 0.000 0.831 170 A HN 0.470 nan 8.150 nan 0.000 0.462 171 R N -2.550 118.060 120.500 0.184 0.000 2.081 171 R HA -0.094 4.267 4.340 0.035 0.000 0.235 171 R C 2.046 178.525 176.300 0.298 0.000 1.131 171 R CA 1.549 57.830 56.100 0.301 0.000 0.960 171 R CB -0.422 30.009 30.300 0.219 0.000 0.856 171 R HN 0.574 nan 8.270 nan 0.000 0.436 172 F N 1.331 121.319 119.950 0.064 0.000 2.051 172 F HA -0.182 4.365 4.527 0.034 0.000 0.296 172 F C 2.488 178.246 175.800 -0.069 0.000 1.122 172 F CA 1.674 59.683 58.000 0.016 0.000 1.201 172 F CB -0.444 38.570 39.000 0.024 0.000 0.978 172 F HN -0.178 nan 8.300 nan 0.000 0.472 173 R N -1.019 119.447 120.500 -0.057 0.000 2.094 173 R HA -0.280 4.082 4.340 0.035 0.000 0.239 173 R C 2.409 178.573 176.300 -0.227 0.000 1.137 173 R CA 2.234 58.194 56.100 -0.234 0.000 0.943 173 R CB -1.151 29.018 30.300 -0.217 0.000 0.850 173 R HN 0.472 nan 8.270 nan 0.000 0.433 174 Y N 0.776 120.946 120.300 -0.216 0.000 2.097 174 Y HA -0.218 4.355 4.550 0.037 0.000 0.282 174 Y C 1.761 177.536 175.900 -0.209 0.000 1.152 174 Y CA 1.884 59.826 58.100 -0.263 0.000 1.136 174 Y CB -0.700 37.678 38.460 -0.138 0.000 0.975 174 Y HN 0.088 nan 8.280 nan 0.000 0.498 175 L N -0.196 120.472 121.223 -0.924 0.000 2.043 175 L HA -0.323 4.039 4.340 0.035 0.000 0.212 175 L C 2.797 179.315 176.870 -0.586 0.000 1.075 175 L CA 2.036 56.311 54.840 -0.941 0.000 0.752 175 L CB -0.595 41.249 42.059 -0.358 0.000 0.891 175 L HN 0.369 nan 8.230 nan 0.000 0.432 176 M N -0.664 118.665 119.600 -0.451 0.000 2.113 176 M HA -0.267 4.234 4.480 0.035 0.000 0.255 176 M C 2.165 178.279 176.300 -0.310 0.000 1.073 176 M CA 2.293 57.367 55.300 -0.377 0.000 1.091 176 M CB -0.843 31.510 32.600 -0.410 0.000 1.309 176 M HN 0.409 nan 8.290 nan 0.000 0.407 177 G N -1.030 107.572 108.800 -0.329 0.000 2.470 177 G HA2 -0.209 3.772 3.960 0.035 0.000 0.220 177 G HA3 -0.209 3.772 3.960 0.035 0.000 0.220 177 G C 1.349 176.159 174.900 -0.150 0.000 1.121 177 G CA 0.624 45.588 45.100 -0.226 0.000 0.766 177 G HN 0.355 nan 8.290 nan 0.000 0.553 178 E N 0.823 120.900 120.200 -0.204 0.000 2.038 178 E HA -0.091 4.280 4.350 0.035 0.000 0.195 178 E C 2.668 179.210 176.600 -0.096 0.000 1.000 178 E CA 0.769 57.091 56.400 -0.130 0.000 0.803 178 E CB -0.266 29.323 29.700 -0.185 0.000 0.750 178 E HN 0.392 nan 8.360 nan 0.000 0.448 179 R N -0.297 120.130 120.500 -0.121 0.000 2.148 179 R HA -0.038 4.323 4.340 0.035 0.000 0.223 179 R C 2.210 178.466 176.300 -0.074 0.000 1.088 179 R CA 0.364 56.410 56.100 -0.089 0.000 0.985 179 R CB 0.004 30.245 30.300 -0.098 0.000 0.880 179 R HN 0.140 nan 8.270 nan 0.000 0.451 180 L N -0.787 120.385 121.223 -0.085 0.000 2.084 180 L HA 0.086 4.447 4.340 0.035 0.000 0.202 180 L C 1.122 177.971 176.870 -0.036 0.000 1.074 180 L CA 1.895 56.696 54.840 -0.065 0.000 0.757 180 L CB -0.981 41.028 42.059 -0.084 0.000 0.918 180 L HN 0.468 nan 8.230 nan 0.000 0.444 181 G N -0.193 108.591 108.800 -0.026 0.000 2.526 181 G HA2 -0.063 3.918 3.960 0.035 0.000 0.225 181 G HA3 -0.063 3.918 3.960 0.035 0.000 0.225 181 G C -0.415 174.489 174.900 0.008 0.000 1.120 181 G CA 0.114 45.213 45.100 -0.003 0.000 0.904 181 G HN 0.192 nan 8.290 nan 0.000 0.498 182 V N -0.084 119.840 119.914 0.017 0.000 3.285 182 V HA 0.673 4.814 4.120 0.035 0.000 0.293 182 V C -0.467 175.670 176.094 0.072 0.000 1.563 182 V CA -1.161 61.158 62.300 0.032 0.000 1.058 182 V CB 2.036 33.858 31.823 -0.001 0.000 1.142 182 V HN 0.656 nan 8.190 nan 0.000 0.470 183 H N -0.137 118.912 119.070 -0.035 0.000 2.907 183 H HA 0.345 4.923 4.556 0.036 0.000 0.361 183 H C 1.272 176.576 175.328 -0.041 0.000 1.194 183 H CA 0.302 56.336 56.048 -0.024 0.000 1.152 183 H CB 2.570 32.336 29.762 0.006 0.000 1.867 183 H HN 0.858 nan 8.280 nan 0.000 0.561 184 S N 0.485 115.804 115.700 -0.636 0.000 2.468 184 S HA -0.322 4.169 4.470 0.035 0.000 0.261 184 S C 1.911 176.464 174.600 -0.078 0.000 1.127 184 S CA 2.018 60.037 58.200 -0.302 0.000 1.092 184 S CB -1.438 61.628 63.200 -0.222 0.000 0.945 184 S HN 0.587 nan 8.310 nan 0.000 0.463 185 C N 1.760 121.114 119.300 0.090 0.000 4.235 185 C HA -0.097 4.384 4.460 0.035 0.000 0.287 185 C C 2.671 177.639 174.990 -0.038 0.000 1.164 185 C CA 0.984 60.029 59.018 0.046 0.000 1.841 185 C CB -1.625 26.163 27.740 0.079 0.000 1.807 185 C HN 0.587 nan 8.230 nan 0.000 0.374 186 L N 0.579 121.785 121.223 -0.029 0.000 2.131 186 L HA -0.005 4.357 4.340 0.035 0.000 0.210 186 L C 1.224 177.956 176.870 -0.231 0.000 1.092 186 L CA 1.449 56.245 54.840 -0.073 0.000 0.759 186 L CB -1.057 40.996 42.059 -0.010 0.000 0.903 186 L HN 0.325 nan 8.230 nan 0.000 0.435 187 V N 3.284 123.063 119.914 -0.225 0.000 2.356 187 V HA -0.060 4.081 4.120 0.035 0.000 0.244 187 V C 0.697 176.540 176.094 -0.417 0.000 1.120 187 V CA 0.100 62.202 62.300 -0.329 0.000 1.181 187 V CB -0.551 31.116 31.823 -0.260 0.000 1.244 187 V HN 0.080 nan 8.190 nan 0.000 0.487 188 I N 4.511 124.713 120.570 -0.614 0.000 2.291 188 I HA 0.515 4.706 4.170 0.035 0.000 0.292 188 I C 0.813 176.607 176.117 -0.538 0.000 1.064 188 I CA 0.057 61.010 61.300 -0.578 0.000 1.269 188 I CB 0.651 38.306 38.000 -0.575 0.000 1.418 188 I HN 0.499 nan 8.210 nan 0.000 0.485 189 G N 5.761 114.290 108.800 -0.450 0.000 2.609 189 G HA2 0.548 4.529 3.960 0.035 0.000 0.308 189 G HA3 0.548 4.529 3.960 0.035 0.000 0.308 189 G C -1.821 172.953 174.900 -0.210 0.000 1.369 189 G CA -0.443 44.472 45.100 -0.309 0.000 0.958 189 G HN 0.545 nan 8.290 nan 0.000 0.499 190 W N 1.587 122.875 121.300 -0.019 0.000 2.478 190 W HA 0.558 5.240 4.660 0.038 0.000 0.318 190 W C -0.337 176.174 176.519 -0.013 0.000 1.062 190 W CA -0.779 56.579 57.345 0.022 0.000 1.210 190 W CB 2.368 31.808 29.460 -0.032 0.000 1.325 190 W HN 0.387 nan 8.180 nan 0.000 0.496 191 V N 7.681 127.679 119.914 0.140 0.000 2.524 191 V HA 0.612 4.753 4.120 0.035 0.000 0.297 191 V C -1.340 174.659 176.094 -0.159 0.000 1.035 191 V CA -0.897 61.190 62.300 -0.354 0.000 0.867 191 V CB 1.053 32.360 31.823 -0.861 0.000 1.004 191 V HN 0.427 nan 8.190 nan 0.000 0.426 192 I N 6.579 127.031 120.570 -0.196 0.000 2.499 192 I HA 0.989 5.180 4.170 0.035 0.000 0.288 192 I C -0.064 175.986 176.117 -0.112 0.000 1.048 192 I CA 0.602 61.860 61.300 -0.070 0.000 1.062 192 I CB 1.362 39.354 38.000 -0.014 0.000 1.238 192 I HN 0.767 nan 8.210 nan 0.000 0.426 193 G N 6.581 115.357 108.800 -0.040 0.000 3.507 193 G HA2 0.135 4.116 3.960 0.035 0.000 0.162 193 G HA3 0.135 4.116 3.960 0.035 0.000 0.162 193 G C -0.100 174.809 174.900 0.016 0.000 1.230 193 G CA 0.595 45.687 45.100 -0.013 0.000 1.412 193 G HN 0.712 nan 8.290 nan 0.000 0.723 194 Q N -1.269 118.571 119.800 0.067 0.000 2.043 194 Q HA 0.249 4.610 4.340 0.035 0.000 0.219 194 Q C 0.408 176.516 176.000 0.181 0.000 0.762 194 Q CA 0.803 56.652 55.803 0.077 0.000 0.943 194 Q CB 0.906 29.671 28.738 0.045 0.000 1.194 194 Q HN 0.797 nan 8.270 nan 0.000 0.447 195 H N -1.367 117.726 119.070 0.038 0.000 3.116 195 H HA -0.021 4.556 4.556 0.035 0.000 0.218 195 H C -0.651 174.676 175.328 -0.002 0.000 1.184 195 H CA 0.661 56.723 56.048 0.024 0.000 1.098 195 H CB -1.015 28.749 29.762 0.003 0.000 1.190 195 H HN 0.561 nan 8.280 nan 0.000 0.306 196 G N 0.480 109.265 108.800 -0.025 0.000 2.733 196 G HA2 0.444 4.426 3.960 0.035 0.000 0.297 196 G HA3 0.444 4.426 3.960 0.035 0.000 0.297 196 G C -1.246 173.587 174.900 -0.112 0.000 1.422 196 G CA -0.423 44.628 45.100 -0.082 0.000 0.942 196 G HN 0.356 nan 8.290 nan 0.000 0.510 197 D N 0.368 120.660 120.400 -0.181 0.000 3.434 197 D HA 0.079 4.740 4.640 0.035 0.000 0.215 197 D C 1.132 177.368 176.300 -0.106 0.000 1.157 197 D CA 1.379 55.245 54.000 -0.223 0.000 0.785 197 D CB 0.381 41.084 40.800 -0.163 0.000 1.164 197 D HN 1.513 nan 8.370 nan 0.000 0.580 198 S N -0.733 114.916 115.700 -0.085 0.000 1.489 198 S HA -0.199 4.292 4.470 0.035 0.000 0.247 198 S C 0.291 175.066 174.600 0.291 0.000 0.999 198 S CA 0.089 58.348 58.200 0.099 0.000 1.074 198 S CB -1.794 61.448 63.200 0.069 0.000 1.259 198 S HN 1.218 nan 8.310 nan 0.000 0.527 199 V N 5.308 125.473 119.914 0.419 0.000 2.539 199 V HA 0.345 4.487 4.120 0.035 0.000 0.294 199 V C -1.944 174.344 176.094 0.325 0.000 0.994 199 V CA -0.340 62.306 62.300 0.577 0.000 1.169 199 V CB 0.057 32.364 31.823 0.807 0.000 0.898 199 V HN 0.482 nan 8.190 nan 0.000 0.471 200 P HA 0.148 nan 4.420 nan 0.000 0.268 200 P C -0.686 176.091 177.300 -0.872 0.000 1.208 200 P CA 0.138 63.036 63.100 -0.336 0.000 0.777 200 P CB 0.648 32.253 31.700 -0.158 0.000 0.875 201 S N 0.310 115.353 115.700 -1.095 0.000 2.513 201 S HA 0.398 4.889 4.470 0.035 0.000 0.299 201 S C -0.114 173.927 174.600 -0.933 0.000 1.087 201 S CA -0.883 56.476 58.200 -1.400 0.000 1.012 201 S CB 1.703 63.548 63.200 -2.257 0.000 1.044 201 S HN 0.399 nan 8.310 nan 0.000 0.485 202 V N 3.675 123.260 119.914 -0.549 0.000 2.412 202 V HA 0.299 4.441 4.120 0.035 0.000 0.270 202 V C 0.066 176.171 176.094 0.019 0.000 1.169 202 V CA -0.886 61.297 62.300 -0.194 0.000 1.319 202 V CB -1.366 30.400 31.823 -0.095 0.000 1.467 202 V HN 0.962 nan 8.190 nan 0.000 0.535 203 W N 1.672 123.032 121.300 0.100 0.000 2.359 203 W HA -0.088 4.594 4.660 0.036 0.000 0.275 203 W C 2.032 178.617 176.519 0.110 0.000 1.217 203 W CA 0.916 58.389 57.345 0.214 0.000 1.196 203 W CB -1.523 28.254 29.460 0.529 0.000 1.129 203 W HN 0.562 nan 8.180 nan 0.000 0.566 204 S N 0.085 115.953 115.700 0.281 0.000 2.465 204 S HA -0.027 4.465 4.470 0.035 0.000 0.241 204 S C 1.536 176.386 174.600 0.416 0.000 1.000 204 S CA 1.186 59.519 58.200 0.222 0.000 0.964 204 S CB -0.643 62.629 63.200 0.120 0.000 0.763 204 S HN 0.415 nan 8.310 nan 0.000 0.512 205 G N 1.436 110.411 108.800 0.291 0.000 4.232 205 G HA2 0.589 4.570 3.960 0.035 0.000 0.304 205 G HA3 0.589 4.570 3.960 0.035 0.000 0.304 205 G C -0.466 174.529 174.900 0.160 0.000 1.295 205 G CA -0.517 44.765 45.100 0.302 0.000 1.398 205 G HN 0.244 nan 8.290 nan 0.000 0.571 206 M N 2.504 122.065 119.600 -0.066 0.000 2.259 206 M HA 0.540 5.041 4.480 0.035 0.000 0.304 206 M C -0.879 175.302 176.300 -0.199 0.000 1.019 206 M CA -0.788 54.466 55.300 -0.076 0.000 0.922 206 M CB 2.416 35.084 32.600 0.114 0.000 1.600 206 M HN 0.672 nan 8.290 nan 0.000 0.433 207 W N 1.575 122.755 121.300 -0.199 0.000 2.881 207 W HA 0.671 5.352 4.660 0.035 0.000 0.380 207 W C -2.642 173.841 176.519 -0.061 0.000 1.170 207 W CA -0.683 56.569 57.345 -0.155 0.000 1.171 207 W CB 1.118 30.479 29.460 -0.165 0.000 1.464 207 W HN 0.511 nan 8.180 nan 0.000 0.574 208 D N -0.214 120.587 120.400 0.669 0.000 2.736 208 D HA 0.515 5.176 4.640 0.035 0.000 0.223 208 D C 0.572 177.425 176.300 0.923 0.000 1.231 208 D CA 0.813 55.001 54.000 0.314 0.000 0.818 208 D CB 2.266 43.118 40.800 0.087 0.000 1.587 208 D HN 0.874 nan 8.370 nan 0.000 0.463 209 A N 2.415 125.782 122.820 0.913 0.000 5.042 209 A HA -0.330 4.011 4.320 0.035 0.000 0.334 209 A C 0.977 178.635 177.584 0.124 0.000 1.811 209 A CA 2.517 54.889 52.037 0.559 0.000 0.704 209 A CB -1.193 17.955 19.000 0.247 0.000 1.410 209 A HN 0.746 nan 8.150 nan 0.000 0.386 210 K N 0.026 120.388 120.400 -0.064 0.000 2.562 210 K HA 0.539 4.880 4.320 0.035 0.000 0.201 210 K C 0.057 176.531 176.600 -0.210 0.000 1.131 210 K CA 0.501 56.600 56.287 -0.313 0.000 1.059 210 K CB -0.008 32.398 32.500 -0.157 0.000 0.913 210 K HN 1.368 nan 8.250 nan 0.000 0.563 211 L N 0.091 121.300 121.223 -0.023 0.000 2.313 211 L HA 0.572 4.933 4.340 0.035 0.000 0.283 211 L C -1.105 175.897 176.870 0.219 0.000 1.013 211 L CA -0.826 54.062 54.840 0.081 0.000 0.816 211 L CB 1.347 43.472 42.059 0.110 0.000 1.236 211 L HN 0.040 nan 8.230 nan 0.000 0.419 212 H N 2.615 121.746 119.070 0.101 0.000 2.722 212 H HA 0.121 4.699 4.556 0.036 0.000 0.328 212 H C 0.786 176.235 175.328 0.202 0.000 1.067 212 H CA 0.598 56.768 56.048 0.204 0.000 1.447 212 H CB 1.504 31.329 29.762 0.106 0.000 1.469 212 H HN 0.859 nan 8.280 nan 0.000 0.544 213 K N 3.019 123.454 120.400 0.059 0.000 1.965 213 K HA -0.201 4.140 4.320 0.035 0.000 0.214 213 K C 1.433 178.147 176.600 0.189 0.000 1.046 213 K CA 1.918 58.269 56.287 0.106 0.000 0.944 213 K CB -0.066 32.468 32.500 0.057 0.000 0.726 213 K HN 0.773 nan 8.250 nan 0.000 0.441 214 D N 0.045 120.609 120.400 0.274 0.000 2.268 214 D HA -0.252 4.409 4.640 0.035 0.000 0.189 214 D C 1.931 178.376 176.300 0.241 0.000 1.010 214 D CA 2.432 56.646 54.000 0.357 0.000 0.862 214 D CB -0.341 40.626 40.800 0.278 0.000 0.943 214 D HN 0.129 nan 8.370 nan 0.000 0.451 215 V N 1.151 121.210 119.914 0.242 0.000 2.236 215 V HA -0.294 3.847 4.120 0.035 0.000 0.255 215 V C 2.606 178.772 176.094 0.119 0.000 1.068 215 V CA 1.934 64.329 62.300 0.158 0.000 1.044 215 V CB -1.068 30.852 31.823 0.162 0.000 0.653 215 V HN 0.107 nan 8.190 nan 0.000 0.448 216 V N 0.428 120.415 119.914 0.121 0.000 2.380 216 V HA -0.293 3.848 4.120 0.035 0.000 0.251 216 V C 2.155 178.290 176.094 0.068 0.000 1.063 216 V CA 2.717 65.067 62.300 0.084 0.000 1.055 216 V CB -0.547 31.323 31.823 0.078 0.000 0.657 216 V HN 0.736 nan 8.190 nan 0.000 0.455 217 D N -2.266 118.184 120.400 0.084 0.000 2.323 217 D HA 0.135 4.796 4.640 0.035 0.000 0.218 217 D C 1.544 177.890 176.300 0.077 0.000 0.973 217 D CA 1.162 55.198 54.000 0.061 0.000 0.890 217 D CB 0.822 41.647 40.800 0.041 0.000 1.011 217 D HN 0.506 nan 8.370 nan 0.000 0.499 218 S N -0.509 115.260 115.700 0.116 0.000 4.164 218 S HA -0.083 4.408 4.470 0.035 0.000 0.388 218 S C -0.282 174.407 174.600 0.147 0.000 1.865 218 S CA 0.595 58.857 58.200 0.104 0.000 4.246 218 S CB -1.462 61.778 63.200 0.068 0.000 0.203 218 S HN 0.471 nan 8.310 nan 0.000 0.455 219 A N 0.187 123.099 122.820 0.154 0.000 2.889 219 A HA 0.937 5.278 4.320 0.035 0.000 0.235 219 A C -0.083 177.794 177.584 0.489 0.000 1.307 219 A CA -0.058 52.108 52.037 0.214 0.000 0.917 219 A CB 0.081 19.140 19.000 0.098 0.000 1.546 219 A HN 0.845 nan 8.150 nan 0.000 0.472 220 Y N -1.614 118.633 120.300 -0.089 0.000 3.253 220 Y HA 0.347 4.918 4.550 0.035 0.000 0.267 220 Y C 0.236 176.029 175.900 -0.178 0.000 2.071 220 Y CA -0.710 57.295 58.100 -0.157 0.000 0.845 220 Y CB 0.112 38.387 38.460 -0.308 0.000 1.446 220 Y HN 0.605 nan 8.280 nan 0.000 0.587 221 E N 1.294 121.494 120.200 -0.000 0.000 2.290 221 E HA 0.246 4.617 4.350 0.035 0.000 0.277 221 E C -0.331 176.283 176.600 0.022 0.000 1.035 221 E CA 0.057 56.409 56.400 -0.080 0.000 0.873 221 E CB 1.523 31.115 29.700 -0.181 0.000 1.029 221 E HN 0.525 nan 8.360 nan 0.000 0.419 222 V N 3.591 123.500 119.914 -0.008 0.000 5.166 222 V HA -0.058 4.083 4.120 0.035 0.000 0.672 222 V C 0.397 176.455 176.094 -0.060 0.000 2.257 222 V CA 0.810 63.090 62.300 -0.033 0.000 3.149 222 V CB -0.629 31.197 31.823 0.005 0.000 0.954 222 V HN 0.756 nan 8.190 nan 0.000 0.457 223 I N -2.370 118.171 120.570 -0.047 0.000 1.753 223 I HA 0.500 4.692 4.170 0.035 0.000 0.326 223 I C 0.855 176.942 176.117 -0.050 0.000 0.403 223 I CA -0.213 61.059 61.300 -0.047 0.000 3.301 223 I CB -0.268 37.712 38.000 -0.033 0.000 1.556 223 I HN 0.076 nan 8.210 nan 0.000 0.547 224 K N 0.784 121.154 120.400 -0.050 0.000 2.284 224 K HA -0.147 4.194 4.320 0.035 0.000 0.253 224 K C -0.159 176.407 176.600 -0.055 0.000 1.569 224 K CA 1.334 57.580 56.287 -0.068 0.000 0.772 224 K CB -0.825 31.600 32.500 -0.126 0.000 0.801 224 K HN 0.452 nan 8.250 nan 0.000 0.913 225 L N 2.113 123.298 121.223 -0.064 0.000 2.928 225 L HA 0.148 4.509 4.340 0.035 0.000 0.236 225 L C 0.016 176.875 176.870 -0.017 0.000 1.290 225 L CA 0.475 55.291 54.840 -0.039 0.000 1.099 225 L CB -0.697 41.336 42.059 -0.044 0.000 1.437 225 L HN 0.629 nan 8.230 nan 0.000 0.493 226 K N -0.336 120.062 120.400 -0.003 0.000 3.161 226 K HA -0.172 4.169 4.320 0.035 0.000 0.270 226 K C 1.374 178.047 176.600 0.122 0.000 1.115 226 K CA 0.690 57.019 56.287 0.070 0.000 0.789 226 K CB -1.997 30.553 32.500 0.083 0.000 1.256 226 K HN 0.527 nan 8.250 nan 0.000 0.492 227 G N -0.030 108.788 108.800 0.030 0.000 2.475 227 G HA2 -0.331 3.650 3.960 0.035 0.000 0.220 227 G HA3 -0.331 3.650 3.960 0.035 0.000 0.220 227 G C 1.236 176.343 174.900 0.345 0.000 1.125 227 G CA 1.191 46.330 45.100 0.065 0.000 0.755 227 G HN 0.506 nan 8.290 nan 0.000 0.565 228 Y N 1.787 122.173 120.300 0.144 0.000 2.030 228 Y HA -0.284 4.288 4.550 0.036 0.000 0.272 228 Y C 3.306 179.429 175.900 0.371 0.000 1.185 228 Y CA 2.484 60.790 58.100 0.343 0.000 1.120 228 Y CB -0.524 38.041 38.460 0.175 0.000 0.955 228 Y HN 0.252 nan 8.280 nan 0.000 0.495 229 T N -1.042 113.757 114.554 0.408 0.000 2.624 229 T HA -0.317 4.054 4.350 0.035 0.000 0.268 229 T C 2.082 176.932 174.700 0.249 0.000 1.041 229 T CA 1.532 63.793 62.100 0.267 0.000 1.159 229 T CB -0.928 68.044 68.868 0.174 0.000 0.863 229 T HN 0.379 nan 8.240 nan 0.000 0.434 230 S N -0.103 115.774 115.700 0.295 0.000 2.422 230 S HA -0.247 4.244 4.470 0.035 0.000 0.248 230 S C 1.524 176.377 174.600 0.422 0.000 1.069 230 S CA 2.180 60.588 58.200 0.346 0.000 1.214 230 S CB -0.771 62.686 63.200 0.429 0.000 1.122 230 S HN 0.701 nan 8.310 nan 0.000 0.432 231 W N 1.786 123.228 121.300 0.237 0.000 2.311 231 W HA -0.296 4.384 4.660 0.034 0.000 0.326 231 W C 2.495 178.936 176.519 -0.130 0.000 1.239 231 W CA 1.527 58.785 57.345 -0.146 0.000 1.258 231 W CB -0.949 28.291 29.460 -0.367 0.000 1.165 231 W HN 0.475 nan 8.180 nan 0.000 0.466 232 A N 1.199 123.839 122.820 -0.301 0.000 1.929 232 A HA -0.333 4.008 4.320 0.035 0.000 0.221 232 A C 1.827 179.184 177.584 -0.379 0.000 1.211 232 A CA 2.525 54.294 52.037 -0.447 0.000 0.657 232 A CB -1.296 17.649 19.000 -0.090 0.000 0.827 232 A HN 0.578 nan 8.150 nan 0.000 0.462 233 I N -1.112 119.347 120.570 -0.185 0.000 3.752 233 I HA 0.345 4.536 4.170 0.035 0.000 0.313 233 I C 1.323 177.354 176.117 -0.142 0.000 1.304 233 I CA 0.807 62.030 61.300 -0.128 0.000 1.171 233 I CB -0.288 37.694 38.000 -0.032 0.000 1.038 233 I HN 0.086 nan 8.210 nan 0.000 0.427 234 G N 0.395 109.019 108.800 -0.293 0.000 2.641 234 G HA2 0.081 4.062 3.960 0.035 0.000 0.207 234 G HA3 0.081 4.062 3.960 0.035 0.000 0.207 234 G C 1.224 175.863 174.900 -0.436 0.000 1.137 234 G CA 0.114 45.075 45.100 -0.230 0.000 0.824 234 G HN 0.281 nan 8.290 nan 0.000 0.547 235 L N 1.035 121.813 121.223 -0.741 0.000 2.005 235 L HA -0.004 4.357 4.340 0.035 0.000 0.207 235 L C 2.937 179.601 176.870 -0.345 0.000 1.072 235 L CA 0.977 55.435 54.840 -0.638 0.000 0.744 235 L CB -1.618 39.977 42.059 -0.773 0.000 0.895 235 L HN 0.040 nan 8.230 nan 0.000 0.433 236 V N 0.028 119.774 119.914 -0.280 0.000 2.392 236 V HA -0.250 3.891 4.120 0.035 0.000 0.249 236 V C 2.827 178.853 176.094 -0.113 0.000 1.059 236 V CA 1.120 63.326 62.300 -0.157 0.000 1.051 236 V CB -0.309 31.446 31.823 -0.113 0.000 0.658 236 V HN 0.157 nan 8.190 nan 0.000 0.455 237 V N -0.300 119.545 119.914 -0.116 0.000 2.251 237 V HA -0.439 3.702 4.120 0.035 0.000 0.259 237 V C 2.563 178.630 176.094 -0.046 0.000 1.078 237 V CA 2.666 64.930 62.300 -0.060 0.000 1.072 237 V CB -0.952 30.837 31.823 -0.056 0.000 0.681 237 V HN 0.618 nan 8.190 nan 0.000 0.454 238 S N -0.924 114.732 115.700 -0.073 0.000 2.456 238 S HA -0.363 4.128 4.470 0.035 0.000 0.232 238 S C 1.689 176.277 174.600 -0.019 0.000 1.046 238 S CA 2.359 60.536 58.200 -0.039 0.000 1.175 238 S CB -0.734 62.430 63.200 -0.059 0.000 1.129 238 S HN 0.751 nan 8.310 nan 0.000 0.420 239 N N 1.635 120.316 118.700 -0.032 0.000 2.106 239 N HA -0.206 4.555 4.740 0.035 0.000 0.168 239 N C -0.977 174.528 175.510 -0.008 0.000 0.802 239 N CA 2.876 55.915 53.050 -0.019 0.000 0.873 239 N CB -0.828 37.641 38.487 -0.030 0.000 0.986 239 N HN 0.341 nan 8.380 nan 0.000 1.000 240 P HA -0.125 nan 4.420 nan 0.000 0.208 240 P C 1.549 178.846 177.300 -0.005 0.000 1.195 240 P CA 1.543 64.639 63.100 -0.006 0.000 0.927 240 P CB -0.459 31.238 31.700 -0.005 0.000 0.778 241 V N 1.609 121.521 119.914 -0.002 0.000 2.332 241 V HA -0.289 3.852 4.120 0.035 0.000 0.261 241 V C 1.640 177.721 176.094 -0.021 0.000 1.116 241 V CA 2.530 64.827 62.300 -0.005 0.000 1.110 241 V CB -1.736 30.093 31.823 0.010 0.000 0.782 241 V HN 0.238 nan 8.190 nan 0.000 0.458 242 D N -0.578 119.817 120.400 -0.007 0.000 2.387 242 D HA -0.022 4.639 4.640 0.035 0.000 0.257 242 D C 1.292 177.580 176.300 -0.019 0.000 1.198 242 D CA 0.417 54.410 54.000 -0.011 0.000 0.945 242 D CB 0.164 40.982 40.800 0.030 0.000 0.907 242 D HN 0.413 nan 8.370 nan 0.000 0.518 243 V N 0.446 120.345 119.914 -0.026 0.000 3.649 243 V HA -0.022 4.120 4.120 0.035 0.000 0.275 243 V C 1.615 177.684 176.094 -0.041 0.000 1.281 243 V CA 0.471 62.758 62.300 -0.021 0.000 1.143 243 V CB 0.136 31.951 31.823 -0.014 0.000 0.892 243 V HN 0.136 nan 8.190 nan 0.000 0.441 244 L N -0.866 120.315 121.223 -0.070 0.000 2.858 244 L HA 0.256 4.617 4.340 0.035 0.000 0.251 244 L C 1.252 177.990 176.870 -0.221 0.000 1.149 244 L CA 1.319 56.081 54.840 -0.130 0.000 0.955 244 L CB 0.456 42.433 42.059 -0.137 0.000 1.289 244 L HN 0.416 nan 8.230 nan 0.000 0.542 245 T N -2.059 112.419 114.554 -0.126 0.000 8.221 245 T HA -0.227 4.144 4.350 0.035 0.000 0.308 245 T C -0.038 174.723 174.700 0.102 0.000 2.067 245 T CA 1.527 63.597 62.100 -0.050 0.000 3.452 245 T CB -1.284 67.530 68.868 -0.090 0.000 1.536 245 T HN 0.553 nan 8.240 nan 0.000 0.730 246 Y N -2.625 117.695 120.300 0.032 0.000 2.651 246 Y HA 0.663 5.233 4.550 0.034 0.000 0.356 246 Y C -1.499 174.435 175.900 0.057 0.000 1.502 246 Y CA -0.940 57.181 58.100 0.036 0.000 1.089 246 Y CB 0.742 39.215 38.460 0.021 0.000 3.734 246 Y HN 0.282 nan 8.280 nan 0.000 0.278 247 V N 1.108 121.334 119.914 0.519 0.000 2.495 247 V HA 0.815 4.957 4.120 0.035 0.000 0.298 247 V C -0.086 176.309 176.094 0.501 0.000 1.031 247 V CA 0.021 62.529 62.300 0.347 0.000 0.871 247 V CB 1.184 33.168 31.823 0.268 0.000 0.988 247 V HN 1.339 nan 8.190 nan 0.000 0.432 248 A N 4.924 127.948 122.820 0.340 0.000 2.508 248 A HA 0.426 4.767 4.320 0.035 0.000 0.250 248 A C -0.089 177.313 177.584 -0.303 0.000 1.208 248 A CA -0.058 52.072 52.037 0.155 0.000 0.960 248 A CB 0.221 19.383 19.000 0.271 0.000 1.099 248 A HN 0.984 nan 8.150 nan 0.000 0.542 249 W N -0.315 121.066 121.300 0.135 0.000 0.504 249 W HA 0.233 4.911 4.660 0.030 0.000 0.260 249 W C 1.024 177.585 176.519 0.070 0.000 0.716 249 W CA -0.467 56.934 57.345 0.093 0.000 1.175 249 W CB 0.079 29.571 29.460 0.053 0.000 0.905 249 W HN 0.157 nan 8.180 nan 0.000 0.441 250 K N 0.546 121.092 120.400 0.243 0.000 2.487 250 K HA 0.092 4.433 4.320 0.035 0.000 0.192 250 K C 1.635 178.310 176.600 0.126 0.000 1.027 250 K CA 1.161 57.535 56.287 0.145 0.000 1.054 250 K CB -0.293 32.266 32.500 0.100 0.000 0.824 250 K HN 0.327 nan 8.250 nan 0.000 0.510 251 G N 1.655 110.564 108.800 0.182 0.000 2.773 251 G HA2 -0.360 3.622 3.960 0.035 0.000 0.224 251 G HA3 -0.360 3.622 3.960 0.035 0.000 0.224 251 G C 1.476 176.442 174.900 0.111 0.000 1.078 251 G CA 1.371 46.560 45.100 0.149 0.000 0.724 251 G HN 0.499 nan 8.290 nan 0.000 0.620 252 C N 0.029 119.396 119.300 0.111 0.000 2.489 252 C HA 0.042 4.523 4.460 0.035 0.000 0.279 252 C C 3.178 178.188 174.990 0.032 0.000 1.266 252 C CA 0.799 59.861 59.018 0.074 0.000 1.707 252 C CB -1.096 26.684 27.740 0.068 0.000 2.059 252 C HN 0.421 nan 8.230 nan 0.000 0.481 253 S N 1.478 117.191 115.700 0.021 0.000 2.378 253 S HA -0.204 4.287 4.470 0.035 0.000 0.229 253 S C 1.950 176.531 174.600 -0.031 0.000 1.052 253 S CA 2.135 60.330 58.200 -0.008 0.000 1.084 253 S CB -0.572 62.622 63.200 -0.010 0.000 0.950 253 S HN 0.523 nan 8.310 nan 0.000 0.440 254 V N 1.973 121.868 119.914 -0.032 0.000 2.332 254 V HA -0.217 3.925 4.120 0.035 0.000 0.248 254 V C 2.609 178.701 176.094 -0.003 0.000 1.055 254 V CA 1.699 63.986 62.300 -0.022 0.000 1.038 254 V CB -1.470 30.361 31.823 0.013 0.000 0.651 254 V HN 0.558 nan 8.190 nan 0.000 0.450 255 A N 0.330 123.159 122.820 0.015 0.000 1.883 255 A HA -0.319 4.022 4.320 0.035 0.000 0.217 255 A C 2.083 179.661 177.584 -0.010 0.000 1.186 255 A CA 2.321 54.368 52.037 0.017 0.000 0.624 255 A CB -0.767 18.255 19.000 0.036 0.000 0.822 255 A HN 0.573 nan 8.150 nan 0.000 0.444 256 D N -0.011 120.370 120.400 -0.032 0.000 2.084 256 D HA -0.137 4.524 4.640 0.035 0.000 0.194 256 D C 1.935 178.155 176.300 -0.132 0.000 0.990 256 D CA 1.536 55.486 54.000 -0.083 0.000 0.826 256 D CB -0.327 40.410 40.800 -0.104 0.000 0.971 256 D HN 0.411 nan 8.370 nan 0.000 0.453 257 L N 0.244 121.390 121.223 -0.128 0.000 1.991 257 L HA -0.278 4.083 4.340 0.035 0.000 0.221 257 L C 2.638 179.471 176.870 -0.062 0.000 1.079 257 L CA 1.843 56.614 54.840 -0.115 0.000 0.778 257 L CB -0.943 41.081 42.059 -0.059 0.000 0.893 257 L HN 0.067 nan 8.230 nan 0.000 0.437 258 A N -1.128 121.675 122.820 -0.028 0.000 2.014 258 A HA -0.209 4.132 4.320 0.035 0.000 0.218 258 A C 2.227 179.809 177.584 -0.002 0.000 1.163 258 A CA 1.373 53.409 52.037 -0.002 0.000 0.652 258 A CB -0.475 18.532 19.000 0.012 0.000 0.808 258 A HN 0.515 nan 8.150 nan 0.000 0.449 259 Q N -0.070 119.718 119.800 -0.020 0.000 1.991 259 Q HA -0.302 4.059 4.340 0.035 0.000 0.213 259 Q C 2.291 178.291 176.000 -0.000 0.000 1.022 259 Q CA 3.645 59.440 55.803 -0.013 0.000 0.877 259 Q CB -0.537 28.180 28.738 -0.036 0.000 0.970 259 Q HN 0.812 nan 8.270 nan 0.000 0.414 260 T N -0.575 113.970 114.554 -0.015 0.000 2.624 260 T HA -0.234 4.137 4.350 0.035 0.000 0.268 260 T C 1.855 176.582 174.700 0.044 0.000 1.041 260 T CA 1.812 63.923 62.100 0.019 0.000 1.159 260 T CB -0.831 68.048 68.868 0.019 0.000 0.863 260 T HN 0.335 nan 8.240 nan 0.000 0.434 261 I N 0.866 121.460 120.570 0.040 0.000 2.053 261 I HA -0.237 3.954 4.170 0.035 0.000 0.227 261 I C 2.943 179.092 176.117 0.053 0.000 1.017 261 I CA 2.019 63.352 61.300 0.055 0.000 1.315 261 I CB -0.703 37.323 38.000 0.043 0.000 1.036 261 I HN 0.222 nan 8.210 nan 0.000 0.386 262 M N 0.863 120.488 119.600 0.042 0.000 2.345 262 M HA -0.307 4.194 4.480 0.035 0.000 0.253 262 M C 2.362 178.688 176.300 0.042 0.000 1.068 262 M CA 2.361 57.685 55.300 0.041 0.000 1.069 262 M CB -0.881 31.740 32.600 0.036 0.000 1.292 262 M HN 0.387 nan 8.290 nan 0.000 0.430 263 K N -0.947 119.477 120.400 0.040 0.000 2.103 263 K HA -0.115 4.226 4.320 0.035 0.000 0.204 263 K C 0.379 177.010 176.600 0.051 0.000 1.052 263 K CA 1.391 57.701 56.287 0.039 0.000 0.945 263 K CB -0.355 32.166 32.500 0.035 0.000 0.722 263 K HN 0.298 nan 8.250 nan 0.000 0.443 264 D N -0.050 120.390 120.400 0.066 0.000 2.798 264 D HA -0.088 4.573 4.640 0.035 0.000 0.237 264 D C -0.080 176.281 176.300 0.103 0.000 1.092 264 D CA 0.253 54.312 54.000 0.098 0.000 0.727 264 D CB -1.268 39.589 40.800 0.094 0.000 1.087 264 D HN 0.281 nan 8.370 nan 0.000 0.437 265 L N -0.779 120.490 121.223 0.076 0.000 2.529 265 L HA 0.312 4.673 4.340 0.035 0.000 0.223 265 L C 1.204 178.074 176.870 -0.001 0.000 1.113 265 L CA 0.244 55.112 54.840 0.047 0.000 0.861 265 L CB -0.016 42.067 42.059 0.040 0.000 1.012 265 L HN 0.422 nan 8.230 nan 0.000 0.461 266 C N 1.496 120.786 119.300 -0.018 0.000 3.547 266 C HA -0.145 4.336 4.460 0.035 0.000 0.299 266 C C 0.769 175.730 174.990 -0.050 0.000 1.148 266 C CA 0.017 58.942 59.018 -0.155 0.000 2.364 266 C CB -2.622 24.845 27.740 -0.455 0.000 1.453 266 C HN 0.514 nan 8.230 nan 0.000 0.549 267 R N 0.156 120.684 120.500 0.047 0.000 2.919 267 R HA 0.766 5.127 4.340 0.035 0.000 0.260 267 R C -0.506 175.894 176.300 0.166 0.000 1.067 267 R CA -0.751 55.422 56.100 0.122 0.000 1.003 267 R CB 1.560 31.979 30.300 0.197 0.000 1.192 267 R HN 0.270 nan 8.270 nan 0.000 0.488 268 V N 3.326 123.346 119.914 0.176 0.000 2.348 268 V HA 0.330 4.471 4.120 0.035 0.000 0.270 268 V C -0.332 175.876 176.094 0.189 0.000 1.037 268 V CA -0.090 62.310 62.300 0.167 0.000 0.872 268 V CB 0.736 32.632 31.823 0.121 0.000 1.002 268 V HN 0.615 nan 8.190 nan 0.000 0.464 269 H N 5.139 124.325 119.070 0.192 0.000 2.961 269 H HA 0.430 5.007 4.556 0.036 0.000 0.371 269 H C -2.486 172.943 175.328 0.169 0.000 1.190 269 H CA -1.397 54.775 56.048 0.207 0.000 1.138 269 H CB 3.126 32.951 29.762 0.105 0.000 1.816 269 H HN 0.344 nan 8.280 nan 0.000 0.551 270 P HA 0.108 nan 4.420 nan 0.000 0.273 270 P C -0.121 177.245 177.300 0.110 0.000 1.258 270 P CA 0.053 63.269 63.100 0.193 0.000 0.802 270 P CB 1.425 33.240 31.700 0.191 0.000 1.040 271 V N -2.295 117.640 119.914 0.036 0.000 3.022 271 V HA 0.230 4.371 4.120 0.035 0.000 0.281 271 V C -1.685 174.363 176.094 -0.076 0.000 1.975 271 V CA 0.032 62.324 62.300 -0.013 0.000 0.915 271 V CB 0.826 32.646 31.823 -0.004 0.000 1.276 271 V HN 0.982 nan 8.190 nan 0.000 0.416 272 S N 0.608 116.240 115.700 -0.114 0.000 2.605 272 S HA 0.917 5.408 4.470 0.035 0.000 0.308 272 S C -0.499 173.844 174.600 -0.429 0.000 1.113 272 S CA 0.484 58.563 58.200 -0.202 0.000 1.049 272 S CB 1.707 64.856 63.200 -0.084 0.000 1.001 272 S HN 1.557 nan 8.310 nan 0.000 0.480 273 T N 1.451 115.550 114.554 -0.760 0.000 2.555 273 T HA 0.585 4.956 4.350 0.035 0.000 0.234 273 T C -0.368 173.050 174.700 -2.138 0.000 0.837 273 T CA -0.888 60.407 62.100 -1.342 0.000 1.163 273 T CB 0.489 68.952 68.868 -0.675 0.000 1.556 273 T HN 0.645 nan 8.240 nan 0.000 0.520 274 M N 2.544 121.338 119.600 -1.343 0.000 2.181 274 M HA 0.493 4.995 4.480 0.035 0.000 0.323 274 M C -1.357 174.750 176.300 -0.321 0.000 1.004 274 M CA -0.919 53.972 55.300 -0.683 0.000 0.941 274 M CB 1.513 34.027 32.600 -0.143 0.000 1.579 274 M HN 0.590 nan 8.290 nan 0.000 0.427 275 V N 2.494 122.271 119.914 -0.229 0.000 2.311 275 V HA 0.497 4.638 4.120 0.035 0.000 0.275 275 V C -0.019 176.131 176.094 0.093 0.000 1.022 275 V CA -0.418 61.760 62.300 -0.204 0.000 0.830 275 V CB 1.039 32.656 31.823 -0.343 0.000 1.012 275 V HN 1.031 nan 8.190 nan 0.000 0.452 276 K N 2.079 122.629 120.400 0.250 0.000 2.504 276 K HA 0.300 4.641 4.320 0.035 0.000 0.203 276 K C 0.189 176.902 176.600 0.188 0.000 1.350 276 K CA 0.165 56.582 56.287 0.218 0.000 0.953 276 K CB 0.916 33.538 32.500 0.204 0.000 1.243 276 K HN 0.714 nan 8.250 nan 0.000 0.534 277 D N 0.217 120.743 120.400 0.209 0.000 2.945 277 D HA 0.166 4.827 4.640 0.035 0.000 0.369 277 D C -0.499 175.718 176.300 -0.139 0.000 1.294 277 D CA -0.083 53.930 54.000 0.023 0.000 0.778 277 D CB 0.455 41.217 40.800 -0.064 0.000 1.188 277 D HN 0.062 nan 8.370 nan 0.000 0.479 278 F N -0.731 119.200 119.950 -0.030 0.000 2.294 278 F HA 0.258 4.807 4.527 0.036 0.000 0.241 278 F C 1.301 177.249 175.800 0.246 0.000 1.009 278 F CA 0.051 58.026 58.000 -0.041 0.000 1.165 278 F CB 0.289 39.031 39.000 -0.430 0.000 1.445 278 F HN -0.072 nan 8.300 nan 0.000 0.632 279 Y N -0.626 119.819 120.300 0.242 0.000 3.203 279 Y HA 0.358 4.929 4.550 0.035 0.000 0.371 279 Y C 2.001 177.959 175.900 0.096 0.000 1.249 279 Y CA -0.504 57.669 58.100 0.122 0.000 1.040 279 Y CB -0.687 37.830 38.460 0.095 0.000 1.244 279 Y HN 0.042 nan 8.280 nan 0.000 0.875 280 G N 0.738 109.697 108.800 0.266 0.000 2.414 280 G HA2 -0.147 3.834 3.960 0.035 0.000 0.215 280 G HA3 -0.147 3.834 3.960 0.035 0.000 0.215 280 G C 0.366 175.343 174.900 0.128 0.000 1.188 280 G CA 0.285 45.476 45.100 0.152 0.000 0.783 280 G HN 0.277 nan 8.290 nan 0.000 0.537 281 I N 1.086 121.737 120.570 0.134 0.000 3.114 281 I HA -0.033 4.159 4.170 0.035 0.000 0.320 281 I C 0.633 176.823 176.117 0.122 0.000 1.230 281 I CA 0.955 62.328 61.300 0.121 0.000 1.440 281 I CB 0.333 38.394 38.000 0.101 0.000 1.334 281 I HN 0.130 nan 8.210 nan 0.000 0.532 282 K N 5.564 126.024 120.400 0.101 0.000 2.984 282 K HA 0.285 4.626 4.320 0.035 0.000 0.211 282 K C -1.058 175.584 176.600 0.070 0.000 1.174 282 K CA -0.219 56.124 56.287 0.094 0.000 0.978 282 K CB 0.494 33.031 32.500 0.061 0.000 1.212 282 K HN 0.603 nan 8.250 nan 0.000 0.589 283 D N 3.066 123.566 120.400 0.167 0.000 4.404 283 D HA -0.046 4.616 4.640 0.035 0.000 0.212 283 D C -1.166 175.503 176.300 0.615 0.000 1.442 283 D CA 0.056 54.177 54.000 0.202 0.000 1.053 283 D CB -0.250 40.433 40.800 -0.195 0.000 1.282 283 D HN 0.732 nan 8.370 nan 0.000 0.916 284 N N -0.302 118.673 118.700 0.459 0.000 2.560 284 N HA -0.200 4.561 4.740 0.035 0.000 0.296 284 N C -0.555 175.214 175.510 0.432 0.000 1.257 284 N CA 1.062 54.387 53.050 0.459 0.000 0.717 284 N CB -1.788 36.973 38.487 0.456 0.000 0.951 284 N HN 0.301 nan 8.380 nan 0.000 0.542 285 V N -0.782 119.305 119.914 0.288 0.000 2.235 285 V HA 0.438 4.580 4.120 0.035 0.000 0.266 285 V C 0.432 176.537 176.094 0.018 0.000 1.055 285 V CA -1.045 61.306 62.300 0.085 0.000 0.844 285 V CB -0.367 31.586 31.823 0.216 0.000 1.097 285 V HN 0.304 nan 8.190 nan 0.000 0.453 286 F N 5.528 125.349 119.950 -0.215 0.000 2.504 286 F HA 0.433 4.981 4.527 0.035 0.000 0.365 286 F C 0.448 176.131 175.800 -0.196 0.000 1.140 286 F CA 0.051 57.907 58.000 -0.240 0.000 1.077 286 F CB 0.335 39.169 39.000 -0.278 0.000 1.106 286 F HN 0.641 nan 8.300 nan 0.000 0.578 287 L N 0.370 121.489 121.223 -0.174 0.000 2.192 287 L HA 0.632 4.993 4.340 0.035 0.000 0.250 287 L C -0.229 176.553 176.870 -0.147 0.000 1.114 287 L CA -0.923 53.845 54.840 -0.120 0.000 1.065 287 L CB 0.672 42.676 42.059 -0.093 0.000 1.609 287 L HN -0.084 nan 8.230 nan 0.000 0.495 288 S N 0.657 116.306 115.700 -0.085 0.000 2.430 288 S HA 0.718 5.209 4.470 0.035 0.000 0.282 288 S C -0.584 173.956 174.600 -0.100 0.000 1.186 288 S CA -0.186 57.976 58.200 -0.063 0.000 1.060 288 S CB -1.050 62.156 63.200 0.008 0.000 0.966 288 S HN 0.500 nan 8.310 nan 0.000 0.501 289 L N 5.879 127.028 121.223 -0.124 0.000 2.556 289 L HA 0.463 4.824 4.340 0.035 0.000 0.257 289 L C -2.428 174.379 176.870 -0.106 0.000 0.955 289 L CA -2.272 52.478 54.840 -0.151 0.000 0.850 289 L CB 2.737 44.623 42.059 -0.288 0.000 1.398 289 L HN 0.365 nan 8.230 nan 0.000 0.412 290 P HA 0.053 nan 4.420 nan 0.000 0.265 290 P C -1.042 176.226 177.300 -0.053 0.000 1.193 290 P CA 0.008 63.087 63.100 -0.035 0.000 0.765 290 P CB 0.914 32.550 31.700 -0.107 0.000 0.823 291 C N 3.327 122.629 119.300 0.003 0.000 3.239 291 C HA 0.587 5.068 4.460 0.035 0.000 0.317 291 C C -1.119 173.910 174.990 0.065 0.000 1.310 291 C CA -0.383 58.638 59.018 0.004 0.000 1.371 291 C CB 1.648 29.365 27.740 -0.038 0.000 1.714 291 C HN 0.377 nan 8.230 nan 0.000 0.473 292 V N 4.254 124.219 119.914 0.086 0.000 2.495 292 V HA 0.565 4.707 4.120 0.035 0.000 0.298 292 V C -0.245 175.940 176.094 0.151 0.000 1.031 292 V CA -0.272 62.094 62.300 0.110 0.000 0.871 292 V CB 1.454 33.323 31.823 0.076 0.000 0.988 292 V HN 0.797 nan 8.190 nan 0.000 0.432 293 L N 4.323 125.631 121.223 0.141 0.000 2.334 293 L HA 0.838 5.199 4.340 0.035 0.000 0.272 293 L C -0.176 176.803 176.870 0.182 0.000 1.020 293 L CA -0.275 54.657 54.840 0.153 0.000 0.812 293 L CB 1.284 43.404 42.059 0.101 0.000 1.264 293 L HN 0.850 nan 8.230 nan 0.000 0.439 294 N N -1.259 117.562 118.700 0.203 0.000 3.308 294 N HA 0.230 4.991 4.740 0.035 0.000 0.276 294 N C -1.099 174.494 175.510 0.138 0.000 1.533 294 N CA -1.130 52.049 53.050 0.216 0.000 0.878 294 N CB 0.683 39.457 38.487 0.478 0.000 1.566 294 N HN 0.595 nan 8.380 nan 0.000 0.546 295 N N -0.393 118.378 118.700 0.119 0.000 2.095 295 N HA 0.079 4.840 4.740 0.035 0.000 0.278 295 N C 0.555 176.108 175.510 0.071 0.000 1.338 295 N CA 1.484 54.582 53.050 0.081 0.000 1.091 295 N CB -0.709 37.819 38.487 0.068 0.000 1.500 295 N HN 0.843 nan 8.380 nan 0.000 0.478 296 G N 1.910 110.749 108.800 0.066 0.000 2.160 296 G HA2 -0.260 3.721 3.960 0.035 0.000 0.244 296 G HA3 -0.260 3.721 3.960 0.035 0.000 0.244 296 G C 0.013 174.947 174.900 0.056 0.000 1.022 296 G CA 0.468 45.600 45.100 0.053 0.000 0.741 296 G HN 0.706 nan 8.290 nan 0.000 0.508 297 I N -2.491 118.129 120.570 0.084 0.000 2.890 297 I HA 0.583 4.774 4.170 0.035 0.000 0.301 297 I C -0.127 176.083 176.117 0.155 0.000 1.579 297 I CA -0.308 61.075 61.300 0.137 0.000 0.959 297 I CB 1.186 39.400 38.000 0.357 0.000 1.368 297 I HN 0.604 nan 8.210 nan 0.000 0.536 298 S N 2.311 118.128 115.700 0.195 0.000 3.681 298 S HA 0.266 4.758 4.470 0.035 0.000 0.203 298 S C 0.439 175.166 174.600 0.212 0.000 1.408 298 S CA -0.054 58.249 58.200 0.171 0.000 0.942 298 S CB -0.940 62.336 63.200 0.126 0.000 1.437 298 S HN 0.881 nan 8.310 nan 0.000 0.482 299 H N 1.027 120.163 119.070 0.111 0.000 1.696 299 H HA -0.212 4.365 4.556 0.035 0.000 0.343 299 H C 0.519 175.884 175.328 0.062 0.000 0.836 299 H CA 0.490 56.587 56.048 0.081 0.000 1.119 299 H CB -2.063 27.739 29.762 0.067 0.000 1.544 299 H HN 0.880 nan 8.280 nan 0.000 0.301 300 C N 0.663 120.029 119.300 0.110 0.000 2.791 300 C HA -0.255 4.226 4.460 0.035 0.000 0.181 300 C C 0.246 175.292 174.990 0.093 0.000 1.533 300 C CA 0.941 60.003 59.018 0.073 0.000 2.042 300 C CB -2.398 25.330 27.740 -0.019 0.000 1.405 300 C HN 0.705 nan 8.230 nan 0.000 0.362 301 N N 0.033 118.798 118.700 0.108 0.000 2.455 301 N HA 0.688 5.449 4.740 0.035 0.000 0.285 301 N C -0.943 174.606 175.510 0.066 0.000 1.080 301 N CA -0.493 52.611 53.050 0.090 0.000 0.932 301 N CB 1.071 39.618 38.487 0.100 0.000 1.610 301 N HN 0.369 nan 8.380 nan 0.000 0.493 302 I N 1.475 122.083 120.570 0.064 0.000 2.406 302 I HA 0.408 4.599 4.170 0.035 0.000 0.290 302 I C -0.414 175.732 176.117 0.048 0.000 0.999 302 I CA -1.209 60.107 61.300 0.027 0.000 1.124 302 I CB 1.834 39.843 38.000 0.015 0.000 1.289 302 I HN 0.115 nan 8.210 nan 0.000 0.441 303 V N 6.679 126.594 119.914 0.000 0.000 2.427 303 V HA 0.157 4.299 4.120 0.035 0.000 0.268 303 V C 0.311 176.407 176.094 0.005 0.000 1.046 303 V CA -0.566 61.729 62.300 -0.008 0.000 0.970 303 V CB 0.395 32.181 31.823 -0.063 0.000 1.001 303 V HN 0.635 nan 8.190 nan 0.000 0.476 304 K N 7.197 127.630 120.400 0.056 0.000 2.234 304 K HA 0.659 5.001 4.320 0.035 0.000 0.282 304 K C -0.175 176.448 176.600 0.039 0.000 1.039 304 K CA -0.109 56.238 56.287 0.101 0.000 0.928 304 K CB 0.958 33.540 32.500 0.136 0.000 1.039 304 K HN 0.768 nan 8.250 nan 0.000 0.470 305 M N 0.023 119.650 119.600 0.046 0.000 2.593 305 M HA 0.408 4.910 4.480 0.035 0.000 0.290 305 M C -1.434 174.859 176.300 -0.012 0.000 1.244 305 M CA -1.157 54.135 55.300 -0.014 0.000 0.857 305 M CB 1.979 34.531 32.600 -0.081 0.000 1.738 305 M HN 0.292 nan 8.290 nan 0.000 0.461 306 K N 2.555 122.928 120.400 -0.044 0.000 2.219 306 K HA 0.562 4.904 4.320 0.035 0.000 0.280 306 K C -1.104 175.447 176.600 -0.081 0.000 1.104 306 K CA -0.275 55.969 56.287 -0.072 0.000 0.925 306 K CB -0.423 32.038 32.500 -0.065 0.000 1.261 306 K HN 0.602 nan 8.250 nan 0.000 0.445 307 L N 2.982 124.135 121.223 -0.116 0.000 2.361 307 L HA 0.142 4.504 4.340 0.035 0.000 0.278 307 L C 0.409 177.227 176.870 -0.086 0.000 1.113 307 L CA -0.757 54.026 54.840 -0.095 0.000 0.849 307 L CB 0.027 42.019 42.059 -0.111 0.000 1.155 307 L HN 0.351 nan 8.230 nan 0.000 0.452 308 K N 5.093 125.468 120.400 -0.041 0.000 2.542 308 K HA -0.020 4.321 4.320 0.035 0.000 0.276 308 K C -1.281 175.301 176.600 -0.030 0.000 0.963 308 K CA -1.750 54.520 56.287 -0.029 0.000 0.975 308 K CB -0.028 32.470 32.500 -0.004 0.000 0.901 308 K HN 0.273 nan 8.250 nan 0.000 0.506 309 P HA -0.197 nan 4.420 nan 0.000 0.214 309 P C 0.429 177.736 177.300 0.012 0.000 1.163 309 P CA 1.329 64.417 63.100 -0.021 0.000 0.883 309 P CB 0.231 31.921 31.700 -0.016 0.000 0.788 310 D N -0.390 120.032 120.400 0.036 0.000 2.127 310 D HA -0.206 4.455 4.640 0.035 0.000 0.190 310 D C 2.077 178.431 176.300 0.091 0.000 1.000 310 D CA 1.477 55.526 54.000 0.081 0.000 0.839 310 D CB -0.696 40.166 40.800 0.103 0.000 0.955 310 D HN 0.112 nan 8.370 nan 0.000 0.446 311 E N 0.284 120.536 120.200 0.086 0.000 2.046 311 E HA -0.129 4.242 4.350 0.035 0.000 0.190 311 E C 1.752 178.353 176.600 0.002 0.000 0.982 311 E CA 1.110 57.538 56.400 0.046 0.000 0.800 311 E CB -0.392 29.327 29.700 0.031 0.000 0.756 311 E HN 0.203 nan 8.360 nan 0.000 0.449 312 E N 0.874 121.058 120.200 -0.027 0.000 2.103 312 E HA -0.345 4.026 4.350 0.035 0.000 0.229 312 E C 1.964 178.547 176.600 -0.029 0.000 1.061 312 E CA 2.919 59.269 56.400 -0.082 0.000 0.916 312 E CB -0.422 29.210 29.700 -0.113 0.000 0.806 312 E HN 0.436 nan 8.360 nan 0.000 0.489 313 Q N -0.705 119.096 119.800 0.001 0.000 2.077 313 Q HA -0.267 4.095 4.340 0.035 0.000 0.206 313 Q C 2.333 178.370 176.000 0.062 0.000 0.989 313 Q CA 1.470 57.296 55.803 0.039 0.000 0.853 313 Q CB -0.410 28.353 28.738 0.042 0.000 0.907 313 Q HN 0.253 nan 8.270 nan 0.000 0.418 314 Q N 1.004 120.836 119.800 0.054 0.000 2.142 314 Q HA -0.217 4.144 4.340 0.035 0.000 0.213 314 Q C 2.016 178.048 176.000 0.054 0.000 1.004 314 Q CA 1.694 57.529 55.803 0.054 0.000 0.883 314 Q CB -0.544 28.211 28.738 0.027 0.000 0.939 314 Q HN 0.467 nan 8.270 nan 0.000 0.413 315 L N 0.356 121.614 121.223 0.059 0.000 2.027 315 L HA -0.126 4.235 4.340 0.035 0.000 0.206 315 L C 2.317 179.258 176.870 0.119 0.000 1.074 315 L CA 2.295 57.184 54.840 0.082 0.000 0.745 315 L CB -1.174 40.971 42.059 0.143 0.000 0.898 315 L HN 0.362 nan 8.230 nan 0.000 0.433 316 Q N -0.248 119.656 119.800 0.173 0.000 1.975 316 Q HA -0.301 4.061 4.340 0.035 0.000 0.205 316 Q C 2.194 178.263 176.000 0.115 0.000 0.990 316 Q CA 2.022 57.928 55.803 0.172 0.000 0.845 316 Q CB -0.213 28.631 28.738 0.176 0.000 0.913 316 Q HN 0.340 nan 8.270 nan 0.000 0.420 317 K N 0.566 121.025 120.400 0.098 0.000 2.023 317 K HA -0.227 4.114 4.320 0.035 0.000 0.227 317 K C 2.142 178.796 176.600 0.089 0.000 1.054 317 K CA 2.210 58.550 56.287 0.088 0.000 0.977 317 K CB -1.149 31.401 32.500 0.082 0.000 0.733 317 K HN 0.316 nan 8.250 nan 0.000 0.451 318 S N 0.344 116.093 115.700 0.081 0.000 2.401 318 S HA -0.321 4.170 4.470 0.035 0.000 0.236 318 S C 1.982 176.634 174.600 0.086 0.000 1.058 318 S CA 2.204 60.448 58.200 0.074 0.000 1.151 318 S CB -0.863 62.370 63.200 0.055 0.000 1.049 318 S HN 0.578 nan 8.310 nan 0.000 0.432 319 A N 0.791 123.664 122.820 0.088 0.000 1.896 319 A HA -0.257 4.084 4.320 0.035 0.000 0.220 319 A C 2.336 180.034 177.584 0.190 0.000 1.206 319 A CA 2.626 54.741 52.037 0.130 0.000 0.647 319 A CB -1.674 17.404 19.000 0.131 0.000 0.828 319 A HN 0.506 nan 8.150 nan 0.000 0.455 320 T N -0.776 113.868 114.554 0.150 0.000 2.580 320 T HA -0.198 4.173 4.350 0.035 0.000 0.265 320 T C 2.278 177.067 174.700 0.148 0.000 1.063 320 T CA 3.325 65.510 62.100 0.141 0.000 1.170 320 T CB -0.694 68.233 68.868 0.098 0.000 0.863 320 T HN 0.870 nan 8.240 nan 0.000 0.418 321 T N 1.574 116.198 114.554 0.116 0.000 2.720 321 T HA -0.078 4.293 4.350 0.035 0.000 0.268 321 T C 2.048 176.816 174.700 0.113 0.000 1.037 321 T CA 1.035 63.196 62.100 0.102 0.000 1.144 321 T CB -0.619 68.297 68.868 0.081 0.000 0.864 321 T HN 0.197 nan 8.240 nan 0.000 0.444 322 L N -0.885 120.406 121.223 0.113 0.000 1.970 322 L HA -0.042 4.319 4.340 0.035 0.000 0.212 322 L C 2.504 179.442 176.870 0.114 0.000 1.071 322 L CA 2.226 57.116 54.840 0.084 0.000 0.751 322 L CB -1.062 41.025 42.059 0.048 0.000 0.889 322 L HN 0.490 nan 8.230 nan 0.000 0.432 323 W N 1.085 122.406 121.300 0.035 0.000 2.341 323 W HA -0.313 4.368 4.660 0.036 0.000 0.283 323 W C 2.267 178.807 176.519 0.035 0.000 1.215 323 W CA 1.617 58.986 57.345 0.039 0.000 1.211 323 W CB -0.166 29.319 29.460 0.041 0.000 1.131 323 W HN 0.435 nan 8.180 nan 0.000 0.552 324 D N 0.556 121.137 120.400 0.302 0.000 2.269 324 D HA -0.309 4.352 4.640 0.035 0.000 0.191 324 D C 1.931 178.340 176.300 0.183 0.000 1.007 324 D CA 3.290 57.413 54.000 0.204 0.000 0.855 324 D CB -0.502 40.374 40.800 0.126 0.000 0.979 324 D HN 0.028 nan 8.370 nan 0.000 0.452 325 I N 0.112 120.750 120.570 0.114 0.000 2.236 325 I HA -0.277 3.915 4.170 0.035 0.000 0.249 325 I C 2.435 178.588 176.117 0.059 0.000 1.102 325 I CA 1.499 62.837 61.300 0.063 0.000 1.365 325 I CB -1.643 36.361 38.000 0.007 0.000 1.051 325 I HN 0.396 nan 8.210 nan 0.000 0.420 326 Q N 1.283 121.111 119.800 0.047 0.000 1.941 326 Q HA -0.190 4.172 4.340 0.035 0.000 0.201 326 Q C 2.135 178.259 176.000 0.207 0.000 0.982 326 Q CA 1.189 56.999 55.803 0.011 0.000 0.839 326 Q CB -0.040 28.493 28.738 -0.340 0.000 0.904 326 Q HN 0.256 nan 8.270 nan 0.000 0.427 327 K N 0.825 121.494 120.400 0.449 0.000 2.450 327 K HA -0.281 4.060 4.320 0.035 0.000 0.211 327 K C 1.571 178.298 176.600 0.211 0.000 0.957 327 K CA 2.382 58.900 56.287 0.384 0.000 0.914 327 K CB -0.956 31.708 32.500 0.273 0.000 1.105 327 K HN 0.338 nan 8.250 nan 0.000 0.505 328 D N 0.074 120.568 120.400 0.156 0.000 2.158 328 D HA -0.144 4.518 4.640 0.035 0.000 0.197 328 D C 1.712 178.084 176.300 0.120 0.000 0.995 328 D CA 1.413 55.478 54.000 0.108 0.000 0.846 328 D CB 0.028 40.875 40.800 0.078 0.000 0.941 328 D HN 0.264 nan 8.370 nan 0.000 0.456 329 L N -1.089 120.226 121.223 0.154 0.000 3.467 329 L HA -0.422 3.939 4.340 0.035 0.000 0.185 329 L C -0.480 176.515 176.870 0.208 0.000 4.356 329 L CA 2.162 57.134 54.840 0.221 0.000 0.777 329 L CB -1.412 40.760 42.059 0.188 0.000 3.491 329 L HN 0.245 nan 8.230 nan 0.000 0.841 330 K N 1.076 121.557 120.400 0.136 0.000 3.540 330 K HA -0.162 4.180 4.320 0.035 0.000 0.274 330 K C -0.134 176.511 176.600 0.074 0.000 0.890 330 K CA 1.214 57.547 56.287 0.078 0.000 0.701 330 K CB -1.613 30.901 32.500 0.024 0.000 1.523 330 K HN 0.381 nan 8.250 nan 0.000 0.450 331 F N 0.000 119.934 119.950 -0.026 0.000 2.286 331 F HA 0.000 4.548 4.527 0.035 0.000 0.279 331 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 331 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574