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 1gqg_1_B DATA FIRST_RESID 4 DATA SEQUENCE SLIVEDAPDH VRPYVIRHYS HARAVTVDTQ LYRFYVTGPS SGYAFTLMGT DATA SEQUENCE NAPHSDALGV LPHIHQKHYE NFYCNKGSFQ LWAQSGNETQ QTRVLSSGDY DATA SEQUENCE GSVPRNVTHT FQIQDPDTEM TGVIVPGGFE DLFYYLGTNA TDTTHTPYIP DATA SEQUENCE XXXXXXXXXX XXXSTISTLQ SFDVYAELSF TPRTDTVNGT APANTVWHTG DATA SEQUENCE ANALASTAGD PYFIANGWGP KYLNSQYGYQ IVAPFVTATQ AQDTNYTLST DATA SEQUENCE ISMSTTPSTV TVPTWSFPGA CAFQVQEGRV VVQIGDYAAT ELGSGDVAFI DATA SEQUENCE PGGVEFKYYS EAYFSKVLFV SSGSDGLDQN LVNGGEEWSS VSFPADW 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.754 174.600 0.256 0.000 1.055 4 S CA 0.000 58.328 58.200 0.213 0.000 1.107 4 S CB 0.000 63.276 63.200 0.126 0.000 0.593 5 L N 3.013 124.374 121.223 0.230 0.000 2.083 5 L HA 0.278 4.618 4.340 0.001 0.000 0.209 5 L C 0.628 177.501 176.870 0.005 0.000 1.083 5 L CA 1.563 56.380 54.840 -0.038 0.000 0.752 5 L CB -0.269 41.761 42.059 -0.049 0.000 0.899 5 L HN 0.762 nan 8.230 nan 0.000 0.433 6 I N 0.378 120.982 120.570 0.055 0.000 2.496 6 I HA 0.176 4.347 4.170 0.001 0.000 0.285 6 I C -0.208 175.949 176.117 0.066 0.000 1.080 6 I CA -0.258 61.078 61.300 0.060 0.000 1.404 6 I CB 0.711 38.743 38.000 0.053 0.000 1.403 6 I HN -0.060 nan 8.210 nan 0.000 0.539 7 V N 2.947 122.905 119.914 0.073 0.000 3.040 7 V HA 0.510 4.630 4.120 0.001 0.000 0.312 7 V C 0.200 176.334 176.094 0.068 0.000 1.115 7 V CA -0.666 61.657 62.300 0.038 0.000 0.998 7 V CB 2.147 33.936 31.823 -0.057 0.000 1.042 7 V HN 0.639 nan 8.190 nan 0.000 0.433 8 E N 0.917 121.158 120.200 0.068 0.000 2.340 8 E HA 0.216 4.567 4.350 0.001 0.000 0.194 8 E C -0.489 176.192 176.600 0.136 0.000 0.996 8 E CA 0.641 57.116 56.400 0.126 0.000 0.869 8 E CB 0.453 30.236 29.700 0.138 0.000 0.835 8 E HN 0.971 nan 8.360 nan 0.000 0.493 9 D N -0.626 119.808 120.400 0.058 0.000 2.645 9 D HA 0.448 5.088 4.640 0.001 0.000 0.228 9 D C -1.021 175.209 176.300 -0.117 0.000 1.148 9 D CA -0.567 53.451 54.000 0.030 0.000 0.860 9 D CB 1.770 42.602 40.800 0.054 0.000 1.548 9 D HN 0.003 nan 8.370 nan 0.000 0.460 10 A N 1.831 124.566 122.820 -0.142 0.000 2.540 10 A HA 0.387 4.707 4.320 0.001 0.000 0.239 10 A C -2.104 175.239 177.584 -0.402 0.000 1.061 10 A CA -0.573 51.229 52.037 -0.391 0.000 0.758 10 A CB -0.397 18.488 19.000 -0.192 0.000 0.991 10 A HN 0.340 nan 8.150 nan 0.000 0.502 11 P HA 0.093 nan 4.420 nan 0.000 0.271 11 P C -0.085 177.050 177.300 -0.275 0.000 1.233 11 P CA 0.017 62.865 63.100 -0.420 0.000 0.789 11 P CB 0.471 31.794 31.700 -0.629 0.000 0.951 12 D N -0.423 119.931 120.400 -0.078 0.000 2.336 12 D HA -0.015 4.626 4.640 0.001 0.000 0.228 12 D C 0.354 176.703 176.300 0.083 0.000 1.120 12 D CA 0.306 54.308 54.000 0.004 0.000 0.839 12 D CB -0.518 40.314 40.800 0.053 0.000 0.932 12 D HN 0.523 nan 8.370 nan 0.000 0.509 13 H N -3.043 115.961 119.070 -0.110 0.000 2.932 13 H HA 0.390 4.947 4.556 0.000 0.000 0.307 13 H C -1.430 173.855 175.328 -0.071 0.000 1.391 13 H CA -1.028 54.974 56.048 -0.075 0.000 1.130 13 H CB 0.412 30.162 29.762 -0.020 0.000 1.836 13 H HN -0.221 nan 8.280 nan 0.000 0.522 14 V N 2.327 122.224 119.914 -0.029 0.000 2.488 14 V HA 0.386 4.506 4.120 0.001 0.000 0.277 14 V C 0.342 176.487 176.094 0.084 0.000 1.046 14 V CA 0.163 62.470 62.300 0.012 0.000 0.986 14 V CB 0.154 32.046 31.823 0.114 0.000 0.989 14 V HN 0.860 nan 8.190 nan 0.000 0.475 15 R N 4.123 124.707 120.500 0.140 0.000 2.709 15 R HA 0.527 4.868 4.340 0.001 0.000 0.270 15 R C -3.373 173.098 176.300 0.286 0.000 1.038 15 R CA -1.916 54.299 56.100 0.191 0.000 0.872 15 R CB 1.048 31.410 30.300 0.104 0.000 1.259 15 R HN 0.292 nan 8.270 nan 0.000 0.473 16 P HA 0.081 nan 4.420 nan 0.000 0.268 16 P C -1.558 175.692 177.300 -0.084 0.000 1.204 16 P CA 0.172 63.244 63.100 -0.046 0.000 0.768 16 P CB 0.084 31.658 31.700 -0.210 0.000 0.842 17 Y N -0.028 120.180 120.300 -0.152 0.000 2.624 17 Y HA 0.702 5.253 4.550 0.000 0.000 0.334 17 Y C -1.968 173.849 175.900 -0.138 0.000 1.155 17 Y CA -1.440 56.552 58.100 -0.180 0.000 1.046 17 Y CB 0.637 39.025 38.460 -0.120 0.000 1.316 17 Y HN 0.069 nan 8.280 nan 0.000 0.457 18 V N 3.903 123.840 119.914 0.039 0.000 2.540 18 V HA 0.531 4.651 4.120 0.001 0.000 0.302 18 V C -0.866 175.303 176.094 0.125 0.000 1.035 18 V CA -0.771 61.505 62.300 -0.040 0.000 0.873 18 V CB 1.825 33.598 31.823 -0.083 0.000 0.992 18 V HN 0.813 nan 8.190 nan 0.000 0.428 19 I N 5.077 125.708 120.570 0.102 0.000 2.418 19 I HA 0.562 4.733 4.170 0.001 0.000 0.287 19 I C 0.050 176.187 176.117 0.034 0.000 1.008 19 I CA -0.616 60.777 61.300 0.154 0.000 1.104 19 I CB 1.036 39.231 38.000 0.325 0.000 1.264 19 I HN 0.528 nan 8.210 nan 0.000 0.438 20 R N 5.371 125.910 120.500 0.064 0.000 2.641 20 R HA 0.139 4.480 4.340 0.001 0.000 0.269 20 R C -0.050 176.290 176.300 0.068 0.000 1.074 20 R CA -0.307 55.812 56.100 0.032 0.000 1.133 20 R CB 0.253 30.581 30.300 0.048 0.000 1.029 20 R HN 0.700 nan 8.270 nan 0.000 0.488 21 H N 2.172 121.146 119.070 -0.160 0.000 3.094 21 H HA -0.160 4.397 4.556 0.000 0.000 0.320 21 H C -0.024 175.273 175.328 -0.051 0.000 1.000 21 H CA 0.606 56.479 56.048 -0.292 0.000 1.413 21 H CB 0.183 29.691 29.762 -0.424 0.000 1.405 21 H HN 0.508 nan 8.280 nan 0.000 0.586 22 Y N 0.412 120.827 120.300 0.192 0.000 4.841 22 Y HA -0.312 4.238 4.550 0.000 0.000 0.242 22 Y C 0.977 177.028 175.900 0.251 0.000 1.002 22 Y CA 0.535 58.694 58.100 0.099 0.000 2.011 22 Y CB -2.281 36.132 38.460 -0.077 0.000 1.554 22 Y HN 0.414 nan 8.280 nan 0.000 0.618 23 S N 0.104 116.050 115.700 0.410 0.000 2.580 23 S HA -0.041 4.429 4.470 0.001 0.000 0.266 23 S C 1.573 176.379 174.600 0.343 0.000 1.354 23 S CA 0.079 58.515 58.200 0.393 0.000 1.008 23 S CB 0.468 63.853 63.200 0.308 0.000 0.898 23 S HN 0.613 nan 8.310 nan 0.000 0.555 24 H N 1.793 121.001 119.070 0.231 0.000 2.289 24 H HA -0.180 4.376 4.556 0.001 0.000 0.296 24 H C 1.326 176.673 175.328 0.032 0.000 1.091 24 H CA 1.586 57.674 56.048 0.067 0.000 1.274 24 H CB -0.488 29.289 29.762 0.025 0.000 1.364 24 H HN 0.870 nan 8.280 nan 0.000 0.490 25 A N 0.982 123.806 122.820 0.007 0.000 2.640 25 A HA -0.268 4.052 4.320 0.001 0.000 0.300 25 A C 1.062 178.587 177.584 -0.099 0.000 1.499 25 A CA 1.427 53.422 52.037 -0.070 0.000 0.759 25 A CB -2.301 16.545 19.000 -0.256 0.000 1.048 25 A HN 0.801 nan 8.150 nan 0.000 0.450 26 R N -3.360 117.052 120.500 -0.147 0.000 3.502 26 R HA -0.219 4.121 4.340 0.001 0.000 0.266 26 R C 0.462 176.704 176.300 -0.097 0.000 1.077 26 R CA 1.112 57.149 56.100 -0.106 0.000 0.718 26 R CB -2.199 28.084 30.300 -0.029 0.000 1.120 26 R HN 2.277 nan 8.270 nan 0.000 0.457 27 A N 0.295 122.824 122.820 -0.484 0.000 2.587 27 A HA 0.273 4.593 4.320 0.001 0.000 0.233 27 A C 0.658 178.240 177.584 -0.004 0.000 1.049 27 A CA 0.578 52.475 52.037 -0.232 0.000 0.754 27 A CB 0.408 19.208 19.000 -0.334 0.000 0.977 27 A HN 0.755 nan 8.150 nan 0.000 0.509 28 V N -0.296 119.689 119.914 0.119 0.000 3.078 28 V HA 0.918 5.038 4.120 0.001 0.000 0.311 28 V C -0.167 176.010 176.094 0.137 0.000 1.138 28 V CA -0.115 62.265 62.300 0.134 0.000 1.007 28 V CB 1.686 33.628 31.823 0.198 0.000 1.045 28 V HN 1.360 nan 8.190 nan 0.000 0.432 29 T N -0.237 114.381 114.554 0.107 0.000 2.855 29 T HA 0.802 5.152 4.350 0.001 0.000 0.281 29 T C -0.660 174.108 174.700 0.114 0.000 1.007 29 T CA -0.728 61.447 62.100 0.126 0.000 1.009 29 T CB 1.565 70.481 68.868 0.081 0.000 0.983 29 T HN 1.038 nan 8.240 nan 0.000 0.455 30 V N 3.913 123.930 119.914 0.171 0.000 2.357 30 V HA 0.344 4.464 4.120 0.001 0.000 0.281 30 V C 0.056 176.218 176.094 0.114 0.000 1.015 30 V CA -0.412 61.961 62.300 0.122 0.000 0.827 30 V CB 0.155 32.080 31.823 0.169 0.000 1.018 30 V HN 1.141 nan 8.190 nan 0.000 0.432 31 D N 3.056 123.490 120.400 0.056 0.000 3.845 31 D HA -0.278 4.362 4.640 0.001 0.000 0.144 31 D C 1.647 177.972 176.300 0.041 0.000 0.889 31 D CA 2.277 56.301 54.000 0.039 0.000 1.096 31 D CB -0.711 40.108 40.800 0.031 0.000 0.515 31 D HN 0.760 nan 8.370 nan 0.000 0.525 32 T N -1.442 113.124 114.554 0.021 0.000 3.100 32 T HA 0.079 4.429 4.350 0.001 0.000 0.253 32 T C 0.889 175.561 174.700 -0.045 0.000 1.118 32 T CA 0.531 62.623 62.100 -0.013 0.000 1.058 32 T CB 0.029 68.859 68.868 -0.063 0.000 0.953 32 T HN 0.310 nan 8.240 nan 0.000 0.515 33 Q N 0.935 120.742 119.800 0.012 0.000 2.261 33 Q HA 0.593 4.933 4.340 0.001 0.000 0.252 33 Q C -1.017 175.000 176.000 0.028 0.000 0.915 33 Q CA -0.420 55.367 55.803 -0.027 0.000 0.915 33 Q CB 1.858 30.628 28.738 0.052 0.000 1.204 33 Q HN 0.372 nan 8.270 nan 0.000 0.421 34 L N 3.315 124.494 121.223 -0.072 0.000 2.305 34 L HA 0.429 4.769 4.340 0.001 0.000 0.284 34 L C -1.589 175.150 176.870 -0.219 0.000 1.013 34 L CA -0.737 54.088 54.840 -0.025 0.000 0.819 34 L CB 0.612 42.685 42.059 0.024 0.000 1.227 34 L HN 0.614 nan 8.230 nan 0.000 0.417 35 Y N 4.343 124.487 120.300 -0.261 0.000 2.341 35 Y HA 0.538 5.088 4.550 0.000 0.000 0.337 35 Y C -0.050 175.378 175.900 -0.787 0.000 1.014 35 Y CA -0.557 57.216 58.100 -0.545 0.000 1.111 35 Y CB 1.481 39.577 38.460 -0.607 0.000 1.194 35 Y HN 0.431 nan 8.280 nan 0.000 0.462 36 R N 3.088 123.106 120.500 -0.803 0.000 2.534 36 R HA 0.465 4.805 4.340 0.001 0.000 0.301 36 R C -1.727 173.903 176.300 -1.117 0.000 0.961 36 R CA -0.840 54.723 56.100 -0.896 0.000 0.871 36 R CB 1.305 31.134 30.300 -0.786 0.000 1.170 36 R HN 0.498 nan 8.270 nan 0.000 0.446 37 F N 3.392 123.153 119.950 -0.316 0.000 2.329 37 F HA 0.264 4.791 4.527 0.000 0.000 0.362 37 F C 0.459 176.176 175.800 -0.138 0.000 1.113 37 F CA -0.592 57.314 58.000 -0.157 0.000 1.212 37 F CB 0.222 39.235 39.000 0.022 0.000 1.509 37 F HN 0.579 nan 8.300 nan 0.000 0.546 38 Y N 0.629 120.999 120.300 0.117 0.000 2.263 38 Y HA 0.038 4.588 4.550 0.000 0.000 0.292 38 Y C 0.963 176.966 175.900 0.172 0.000 1.130 38 Y CA 0.339 58.512 58.100 0.122 0.000 1.179 38 Y CB -0.152 38.349 38.460 0.069 0.000 0.998 38 Y HN 0.084 nan 8.280 nan 0.000 0.532 39 V N 0.580 120.668 119.914 0.290 0.000 2.588 39 V HA 0.450 4.571 4.120 0.001 0.000 0.304 39 V C -0.018 176.133 176.094 0.095 0.000 1.042 39 V CA -0.721 61.678 62.300 0.164 0.000 0.877 39 V CB 1.670 33.606 31.823 0.188 0.000 0.996 39 V HN 0.220 nan 8.190 nan 0.000 0.425 40 T N 0.872 115.400 114.554 -0.043 0.000 2.807 40 T HA 0.607 4.957 4.350 0.001 0.000 0.277 40 T C 1.284 175.876 174.700 -0.180 0.000 1.006 40 T CA 0.096 62.167 62.100 -0.048 0.000 1.006 40 T CB 1.644 70.493 68.868 -0.031 0.000 1.274 40 T HN 0.709 nan 8.240 nan 0.000 0.569 41 G N 0.718 109.437 108.800 -0.135 0.000 2.453 41 G HA2 -0.029 3.931 3.960 0.001 0.000 0.215 41 G HA3 -0.029 3.931 3.960 0.001 0.000 0.215 41 G C -0.960 173.521 174.900 -0.700 0.000 1.201 41 G CA 0.796 45.753 45.100 -0.239 0.000 0.784 41 G HN 0.622 nan 8.290 nan 0.000 0.545 42 P HA -0.121 nan 4.420 nan 0.000 0.215 42 P C 2.411 179.457 177.300 -0.424 0.000 1.153 42 P CA 2.307 65.144 63.100 -0.438 0.000 0.853 42 P CB -0.177 31.436 31.700 -0.146 0.000 0.788 43 S N -1.068 114.396 115.700 -0.395 0.000 2.453 43 S HA -0.073 4.397 4.470 0.001 0.000 0.231 43 S C 1.747 175.938 174.600 -0.681 0.000 1.005 43 S CA 1.369 59.285 58.200 -0.474 0.000 0.949 43 S CB -1.191 61.744 63.200 -0.441 0.000 0.774 43 S HN 0.218 nan 8.310 nan 0.000 0.510 44 S N -0.568 114.744 115.700 -0.648 0.000 2.578 44 S HA 0.513 4.983 4.470 0.001 0.000 0.231 44 S C 1.285 175.678 174.600 -0.345 0.000 0.994 44 S CA 0.292 58.135 58.200 -0.595 0.000 0.956 44 S CB -0.243 62.470 63.200 -0.812 0.000 0.870 44 S HN 1.468 nan 8.310 nan 0.000 0.494 45 G N 1.247 109.782 108.800 -0.441 0.000 2.249 45 G HA2 -0.328 3.633 3.960 0.001 0.000 0.273 45 G HA3 -0.328 3.633 3.960 0.001 0.000 0.273 45 G C 0.259 175.033 174.900 -0.210 0.000 1.036 45 G CA 0.125 45.029 45.100 -0.327 0.000 0.824 45 G HN 0.920 nan 8.290 nan 0.000 0.504 46 Y N -4.759 115.486 120.300 -0.092 0.000 4.729 46 Y HA -0.294 4.257 4.550 0.001 0.000 0.239 46 Y C 2.202 178.056 175.900 -0.076 0.000 1.043 46 Y CA 1.247 59.310 58.100 -0.062 0.000 2.045 46 Y CB -1.889 36.565 38.460 -0.009 0.000 1.599 46 Y HN 1.111 nan 8.280 nan 0.000 0.655 47 A N 0.060 122.795 122.820 -0.142 0.000 1.872 47 A HA 0.334 4.654 4.320 0.001 0.000 0.214 47 A C 0.527 178.082 177.584 -0.049 0.000 1.187 47 A CA 2.040 54.001 52.037 -0.127 0.000 0.614 47 A CB -0.172 18.664 19.000 -0.274 0.000 0.826 47 A HN 0.782 nan 8.150 nan 0.000 0.442 48 F N -4.906 115.046 119.950 0.004 0.000 2.807 48 F HA 0.614 5.141 4.527 0.000 0.000 0.316 48 F C -0.915 174.880 175.800 -0.008 0.000 1.162 48 F CA -1.076 56.901 58.000 -0.039 0.000 0.910 48 F CB 0.634 39.560 39.000 -0.122 0.000 1.314 48 F HN -0.266 nan 8.300 nan 0.000 0.454 49 T N 2.551 117.285 114.554 0.301 0.000 2.829 49 T HA 0.678 5.029 4.350 0.001 0.000 0.280 49 T C -1.439 173.413 174.700 0.252 0.000 0.999 49 T CA -0.504 61.742 62.100 0.244 0.000 0.983 49 T CB 1.574 70.579 68.868 0.228 0.000 0.968 49 T HN 0.824 nan 8.240 nan 0.000 0.446 50 L N 5.512 126.881 121.223 0.244 0.000 2.372 50 L HA 0.699 5.040 4.340 0.001 0.000 0.273 50 L C -0.860 176.125 176.870 0.192 0.000 0.989 50 L CA -0.747 54.200 54.840 0.179 0.000 0.841 50 L CB 0.824 42.980 42.059 0.161 0.000 1.225 50 L HN 0.743 nan 8.230 nan 0.000 0.414 51 M N 3.258 122.923 119.600 0.108 0.000 2.591 51 M HA 0.824 5.304 4.480 0.001 0.000 0.306 51 M C -0.504 175.772 176.300 -0.041 0.000 1.190 51 M CA -0.662 54.623 55.300 -0.024 0.000 0.889 51 M CB 2.025 34.562 32.600 -0.105 0.000 1.728 51 M HN 0.477 nan 8.290 nan 0.000 0.458 52 G N 0.721 109.432 108.800 -0.149 0.000 2.416 52 G HA2 0.656 4.617 3.960 0.001 0.000 0.324 52 G HA3 0.656 4.617 3.960 0.001 0.000 0.324 52 G C -1.304 173.420 174.900 -0.293 0.000 1.194 52 G CA -0.487 44.585 45.100 -0.047 0.000 0.922 52 G HN 0.710 nan 8.290 nan 0.000 0.467 53 T N 2.139 116.497 114.554 -0.327 0.000 2.815 53 T HA 0.380 4.730 4.350 0.001 0.000 0.289 53 T C -0.336 174.194 174.700 -0.285 0.000 1.000 53 T CA -0.522 61.238 62.100 -0.567 0.000 0.958 53 T CB 0.962 69.303 68.868 -0.878 0.000 0.944 53 T HN 0.484 nan 8.240 nan 0.000 0.442 54 N N 1.662 120.258 118.700 -0.173 0.000 2.399 54 N HA 0.800 5.540 4.740 0.001 0.000 0.295 54 N C -0.831 174.624 175.510 -0.092 0.000 1.048 54 N CA -0.502 52.563 53.050 0.024 0.000 0.886 54 N CB 1.704 40.327 38.487 0.227 0.000 1.185 54 N HN 0.836 nan 8.380 nan 0.000 0.487 55 A N 1.858 124.556 122.820 -0.203 0.000 2.608 55 A HA 0.695 5.015 4.320 0.001 0.000 0.292 55 A C -2.981 174.213 177.584 -0.650 0.000 1.066 55 A CA -1.090 50.614 52.037 -0.555 0.000 0.676 55 A CB 1.495 20.343 19.000 -0.254 0.000 1.277 55 A HN 0.455 nan 8.150 nan 0.000 0.413 56 P HA 0.311 nan 4.420 nan 0.000 0.281 56 P C -0.526 176.742 177.300 -0.053 0.000 1.281 56 P CA -0.230 62.676 63.100 -0.323 0.000 0.811 56 P CB 0.508 32.049 31.700 -0.264 0.000 1.154 57 H N -0.086 118.982 119.070 -0.003 0.000 3.038 57 H HA 0.223 4.779 4.556 0.000 0.000 0.338 57 H C -0.430 174.913 175.328 0.025 0.000 1.041 57 H CA 0.992 57.062 56.048 0.037 0.000 1.394 57 H CB 0.157 29.951 29.762 0.052 0.000 1.357 57 H HN 0.281 nan 8.280 nan 0.000 0.600 58 S N 2.355 117.648 115.700 -0.679 0.000 2.541 58 S HA 0.191 4.661 4.470 0.001 0.000 0.280 58 S C -0.212 174.038 174.600 -0.583 0.000 1.112 58 S CA -0.848 57.081 58.200 -0.452 0.000 0.925 58 S CB 1.226 64.315 63.200 -0.185 0.000 1.067 58 S HN 0.809 nan 8.310 nan 0.000 0.479 59 D N 2.068 122.320 120.400 -0.247 0.000 2.340 59 D HA 0.306 4.947 4.640 0.001 0.000 0.220 59 D C 0.488 176.755 176.300 -0.055 0.000 1.039 59 D CA 0.392 54.345 54.000 -0.079 0.000 0.866 59 D CB 0.581 41.409 40.800 0.045 0.000 0.913 59 D HN 0.544 nan 8.370 nan 0.000 0.523 60 A N 0.181 122.951 122.820 -0.083 0.000 2.354 60 A HA 0.584 4.904 4.320 0.001 0.000 0.321 60 A C -0.028 177.498 177.584 -0.097 0.000 1.125 60 A CA -0.617 51.375 52.037 -0.076 0.000 0.799 60 A CB 1.079 20.038 19.000 -0.068 0.000 1.293 60 A HN 0.064 nan 8.150 nan 0.000 0.452 61 L N 0.908 122.054 121.223 -0.129 0.000 2.506 61 L HA 0.137 4.477 4.340 0.001 0.000 0.281 61 L C 1.710 178.424 176.870 -0.260 0.000 1.228 61 L CA 0.411 55.136 54.840 -0.192 0.000 0.850 61 L CB 0.478 42.401 42.059 -0.226 0.000 1.110 61 L HN 0.980 nan 8.230 nan 0.000 0.496 62 G N 2.029 110.517 108.800 -0.520 0.000 2.712 62 G HA2 0.187 4.147 3.960 0.001 0.000 0.212 62 G HA3 0.187 4.147 3.960 0.001 0.000 0.212 62 G C 0.080 174.663 174.900 -0.528 0.000 1.142 62 G CA 0.344 45.053 45.100 -0.652 0.000 0.789 62 G HN 0.368 nan 8.290 nan 0.000 0.535 63 V N -0.328 119.311 119.914 -0.458 0.000 3.108 63 V HA 0.381 4.501 4.120 0.001 0.000 0.287 63 V C -1.155 174.899 176.094 -0.067 0.000 1.436 63 V CA -1.121 61.106 62.300 -0.122 0.000 1.001 63 V CB 1.944 33.845 31.823 0.130 0.000 1.141 63 V HN 0.059 nan 8.190 nan 0.000 0.443 64 L N 5.972 127.191 121.223 -0.006 0.000 2.426 64 L HA 0.366 4.706 4.340 0.001 0.000 0.271 64 L C -2.091 174.822 176.870 0.071 0.000 1.169 64 L CA -1.414 53.426 54.840 -0.000 0.000 0.836 64 L CB 1.096 43.151 42.059 -0.006 0.000 1.112 64 L HN 0.513 nan 8.230 nan 0.000 0.465 65 P HA 0.002 nan 4.420 nan 0.000 0.264 65 P C -1.061 176.164 177.300 -0.125 0.000 1.183 65 P CA 0.575 63.577 63.100 -0.163 0.000 0.763 65 P CB 0.336 31.961 31.700 -0.126 0.000 0.807 66 H N 1.254 120.088 119.070 -0.393 0.000 2.948 66 H HA 0.579 5.135 4.556 0.001 0.000 0.315 66 H C -1.439 173.644 175.328 -0.408 0.000 1.360 66 H CA -0.907 54.948 56.048 -0.321 0.000 1.125 66 H CB 0.675 30.282 29.762 -0.259 0.000 1.844 66 H HN 0.180 nan 8.280 nan 0.000 0.529 67 I N 1.175 121.667 120.570 -0.130 0.000 2.689 67 I HA 0.245 4.416 4.170 0.001 0.000 0.299 67 I C -0.643 175.470 176.117 -0.007 0.000 1.059 67 I CA -0.836 60.414 61.300 -0.083 0.000 1.055 67 I CB 2.157 40.156 38.000 -0.002 0.000 1.243 67 I HN 0.482 nan 8.210 nan 0.000 0.425 68 H N 5.288 124.578 119.070 0.367 0.000 2.481 68 H HA 0.297 4.854 4.556 0.001 0.000 0.333 68 H C -0.393 175.069 175.328 0.223 0.000 1.066 68 H CA -0.448 55.822 56.048 0.371 0.000 1.209 68 H CB 2.002 31.947 29.762 0.305 0.000 1.445 68 H HN 0.587 nan 8.280 nan 0.000 0.488 69 Q N 1.345 121.330 119.800 0.309 0.000 2.354 69 Q HA 0.041 4.382 4.340 0.001 0.000 0.203 69 Q C 0.527 176.594 176.000 0.112 0.000 0.933 69 Q CA 0.800 56.660 55.803 0.096 0.000 0.901 69 Q CB 0.606 29.296 28.738 -0.081 0.000 1.007 69 Q HN 0.435 nan 8.270 nan 0.000 0.495 70 K N -0.565 119.942 120.400 0.178 0.000 2.483 70 K HA 0.185 4.506 4.320 0.001 0.000 0.206 70 K C -0.717 175.762 176.600 -0.202 0.000 1.086 70 K CA -0.012 56.278 56.287 0.004 0.000 1.052 70 K CB 0.916 33.394 32.500 -0.037 0.000 0.904 70 K HN 0.092 nan 8.250 nan 0.000 0.557 71 H N -1.060 118.063 119.070 0.088 0.000 2.690 71 H HA 0.284 4.841 4.556 0.001 0.000 0.368 71 H C -1.705 173.646 175.328 0.038 0.000 1.150 71 H CA -0.708 55.330 56.048 -0.017 0.000 1.174 71 H CB 1.363 30.936 29.762 -0.316 0.000 1.684 71 H HN -0.091 nan 8.280 nan 0.000 0.538 72 Y N 1.600 121.920 120.300 0.034 0.000 2.328 72 Y HA 0.384 4.934 4.550 0.001 0.000 0.337 72 Y C -0.838 175.039 175.900 -0.039 0.000 0.966 72 Y CA -1.132 56.998 58.100 0.049 0.000 1.136 72 Y CB 0.888 39.445 38.460 0.163 0.000 1.170 72 Y HN 0.644 nan 8.280 nan 0.000 0.470 73 E N 3.683 124.034 120.200 0.252 0.000 2.207 73 E HA 0.454 4.804 4.350 0.001 0.000 0.270 73 E C -1.152 175.569 176.600 0.202 0.000 0.927 73 E CA -0.833 55.615 56.400 0.081 0.000 0.799 73 E CB 1.018 30.672 29.700 -0.078 0.000 1.172 73 E HN 0.474 nan 8.360 nan 0.000 0.404 74 N N 1.790 120.524 118.700 0.056 0.000 2.346 74 N HA 0.344 5.085 4.740 0.001 0.000 0.289 74 N C -1.311 174.205 175.510 0.009 0.000 1.027 74 N CA -0.462 52.697 53.050 0.181 0.000 0.864 74 N CB 1.148 39.838 38.487 0.339 0.000 1.370 74 N HN 0.253 nan 8.380 nan 0.000 0.481 75 F N 2.052 122.039 119.950 0.062 0.000 2.411 75 F HA 0.333 4.860 4.527 0.001 0.000 0.352 75 F C -0.153 175.848 175.800 0.334 0.000 1.123 75 F CA -0.675 57.426 58.000 0.168 0.000 1.044 75 F CB 0.861 39.972 39.000 0.185 0.000 1.135 75 F HN 0.377 nan 8.300 nan 0.000 0.461 76 Y N 3.472 124.010 120.300 0.396 0.000 2.361 76 Y HA 0.456 5.007 4.550 0.000 0.000 0.337 76 Y C -0.888 175.267 175.900 0.424 0.000 0.965 76 Y CA -1.568 56.771 58.100 0.398 0.000 1.091 76 Y CB 1.354 40.016 38.460 0.337 0.000 1.182 76 Y HN 0.699 nan 8.280 nan 0.000 0.450 77 C N 7.343 126.572 119.300 -0.118 0.000 2.281 77 C HA 0.320 4.780 4.460 0.001 0.000 0.336 77 C C 0.812 175.738 174.990 -0.107 0.000 1.217 77 C CA -0.377 58.689 59.018 0.080 0.000 1.730 77 C CB -1.515 26.195 27.740 -0.050 0.000 2.338 77 C HN 1.074 nan 8.230 nan 0.000 0.521 78 N N 2.880 121.674 118.700 0.156 0.000 2.207 78 N HA 0.039 4.779 4.740 0.001 0.000 0.182 78 N C -0.140 175.462 175.510 0.153 0.000 1.020 78 N CA 1.077 54.243 53.050 0.195 0.000 0.858 78 N CB 0.069 38.699 38.487 0.238 0.000 0.991 78 N HN 0.873 nan 8.380 nan 0.000 0.427 79 K N -2.614 117.888 120.400 0.170 0.000 2.615 79 K HA 0.587 4.907 4.320 0.001 0.000 0.291 79 K C 0.009 176.710 176.600 0.170 0.000 1.017 79 K CA -0.682 55.698 56.287 0.155 0.000 0.882 79 K CB 1.210 33.817 32.500 0.178 0.000 1.522 79 K HN 0.036 nan 8.250 nan 0.000 0.412 80 G N 0.613 109.497 108.800 0.140 0.000 2.525 80 G HA2 -0.037 3.924 3.960 0.001 0.000 0.248 80 G HA3 -0.037 3.924 3.960 0.001 0.000 0.248 80 G C -0.657 174.318 174.900 0.125 0.000 1.238 80 G CA 0.029 45.216 45.100 0.146 0.000 0.926 80 G HN 1.890 nan 8.290 nan 0.000 0.574 81 S N -1.148 114.651 115.700 0.164 0.000 2.543 81 S HA 0.820 5.290 4.470 0.001 0.000 0.274 81 S C -0.871 173.858 174.600 0.214 0.000 1.149 81 S CA 0.068 58.323 58.200 0.091 0.000 0.866 81 S CB 1.964 65.184 63.200 0.034 0.000 1.111 81 S HN 2.288 nan 8.310 nan 0.000 0.457 82 F N -0.712 119.288 119.950 0.083 0.000 2.619 82 F HA 0.773 5.300 4.527 0.001 0.000 0.308 82 F C -0.770 175.042 175.800 0.019 0.000 1.097 82 F CA -1.040 57.019 58.000 0.098 0.000 0.953 82 F CB 1.553 40.642 39.000 0.149 0.000 1.287 82 F HN 0.783 nan 8.300 nan 0.000 0.446 83 Q N 2.223 122.103 119.800 0.134 0.000 2.235 83 Q HA 0.657 4.997 4.340 0.001 0.000 0.250 83 Q C -1.887 174.050 176.000 -0.105 0.000 0.909 83 Q CA -0.924 54.733 55.803 -0.242 0.000 0.910 83 Q CB 1.783 30.201 28.738 -0.533 0.000 1.223 83 Q HN 0.838 nan 8.270 nan 0.000 0.432 84 L N 4.219 125.232 121.223 -0.351 0.000 2.385 84 L HA 0.600 4.940 4.340 0.001 0.000 0.273 84 L C -1.929 174.803 176.870 -0.231 0.000 0.990 84 L CA -0.226 54.560 54.840 -0.089 0.000 0.821 84 L CB 1.414 43.428 42.059 -0.075 0.000 1.279 84 L HN 0.696 nan 8.230 nan 0.000 0.412 85 W N 4.853 126.194 121.300 0.069 0.000 2.666 85 W HA 0.830 5.491 4.660 0.000 0.000 0.334 85 W C -0.590 176.020 176.519 0.152 0.000 1.051 85 W CA -0.998 56.426 57.345 0.132 0.000 1.224 85 W CB 2.306 31.921 29.460 0.259 0.000 1.405 85 W HN 0.752 nan 8.180 nan 0.000 0.513 86 A N 2.421 125.486 122.820 0.407 0.000 2.547 86 A HA 0.602 4.922 4.320 0.001 0.000 0.297 86 A C -1.547 176.186 177.584 0.249 0.000 1.056 86 A CA -0.626 51.555 52.037 0.239 0.000 0.688 86 A CB 2.569 21.646 19.000 0.127 0.000 1.282 86 A HN 0.584 nan 8.150 nan 0.000 0.400 87 Q N 0.820 120.712 119.800 0.153 0.000 2.284 87 Q HA 0.571 4.912 4.340 0.001 0.000 0.269 87 Q C -1.459 174.588 176.000 0.078 0.000 1.026 87 Q CA -0.294 55.611 55.803 0.171 0.000 0.831 87 Q CB 2.041 30.977 28.738 0.331 0.000 1.322 87 Q HN 0.912 nan 8.270 nan 0.000 0.419 88 S N 2.901 118.640 115.700 0.066 0.000 2.422 88 S HA 0.664 5.135 4.470 0.001 0.000 0.308 88 S C 0.682 175.308 174.600 0.044 0.000 1.097 88 S CA 0.780 59.001 58.200 0.034 0.000 1.099 88 S CB 0.460 63.675 63.200 0.025 0.000 0.976 88 S HN 1.046 nan 8.310 nan 0.000 0.471 89 G N 5.241 114.061 108.800 0.035 0.000 2.651 89 G HA2 -0.383 3.578 3.960 0.001 0.000 0.315 89 G HA3 -0.383 3.578 3.960 0.001 0.000 0.315 89 G C 0.546 175.477 174.900 0.052 0.000 1.258 89 G CA 0.643 45.764 45.100 0.035 0.000 1.002 89 G HN 1.068 nan 8.290 nan 0.000 0.551 90 N N 1.293 120.018 118.700 0.042 0.000 2.268 90 N HA 0.120 4.860 4.740 0.001 0.000 0.204 90 N C 0.280 175.817 175.510 0.046 0.000 1.124 90 N CA 0.288 53.364 53.050 0.044 0.000 0.838 90 N CB 0.469 38.974 38.487 0.031 0.000 0.994 90 N HN 0.757 nan 8.380 nan 0.000 0.489 91 E N 1.422 121.653 120.200 0.052 0.000 2.408 91 E HA 0.059 4.409 4.350 0.001 0.000 0.259 91 E C -0.137 176.502 176.600 0.065 0.000 1.110 91 E CA 0.047 56.480 56.400 0.054 0.000 0.929 91 E CB 0.611 30.346 29.700 0.057 0.000 0.971 91 E HN 0.053 nan 8.360 nan 0.000 0.438 92 T N 2.437 117.025 114.554 0.056 0.000 2.905 92 T HA -0.107 4.243 4.350 0.001 0.000 0.299 92 T C 0.210 174.961 174.700 0.084 0.000 1.024 92 T CA 0.372 62.505 62.100 0.055 0.000 1.151 92 T CB 0.345 69.237 68.868 0.040 0.000 0.987 92 T HN 0.347 nan 8.240 nan 0.000 0.535 93 Q N 2.783 122.638 119.800 0.092 0.000 2.313 93 Q HA 0.063 4.403 4.340 0.001 0.000 0.266 93 Q C -0.398 175.674 176.000 0.120 0.000 0.989 93 Q CA -0.252 55.642 55.803 0.152 0.000 0.890 93 Q CB 0.452 29.273 28.738 0.138 0.000 1.200 93 Q HN 0.507 nan 8.270 nan 0.000 0.396 94 Q N 2.128 122.020 119.800 0.153 0.000 2.306 94 Q HA 0.458 4.799 4.340 0.001 0.000 0.265 94 Q C -0.906 175.048 176.000 -0.077 0.000 1.022 94 Q CA -0.319 55.505 55.803 0.035 0.000 0.853 94 Q CB 2.344 31.175 28.738 0.155 0.000 1.327 94 Q HN 0.696 nan 8.270 nan 0.000 0.449 95 T N 1.502 115.826 114.554 -0.384 0.000 2.923 95 T HA 0.672 5.023 4.350 0.001 0.000 0.311 95 T C -1.383 172.730 174.700 -0.977 0.000 1.183 95 T CA -0.667 61.028 62.100 -0.676 0.000 1.020 95 T CB 1.003 69.398 68.868 -0.788 0.000 1.165 95 T HN 0.374 nan 8.240 nan 0.000 0.482 96 R N 2.423 122.231 120.500 -1.154 0.000 2.698 96 R HA 0.541 4.881 4.340 0.001 0.000 0.275 96 R C -1.405 174.391 176.300 -0.840 0.000 1.001 96 R CA -0.719 54.600 56.100 -1.302 0.000 0.896 96 R CB 1.885 30.911 30.300 -2.124 0.000 1.218 96 R HN 0.479 nan 8.270 nan 0.000 0.462 97 V N 4.106 123.701 119.914 -0.532 0.000 2.348 97 V HA 0.258 4.379 4.120 0.001 0.000 0.270 97 V C -0.071 176.019 176.094 -0.006 0.000 1.037 97 V CA -0.656 61.492 62.300 -0.254 0.000 0.872 97 V CB 0.970 32.719 31.823 -0.123 0.000 1.002 97 V HN 0.411 nan 8.190 nan 0.000 0.464 98 L N 5.722 126.810 121.223 -0.226 0.000 2.305 98 L HA 0.515 4.856 4.340 0.001 0.000 0.281 98 L C 0.711 177.469 176.870 -0.186 0.000 1.085 98 L CA 0.862 55.631 54.840 -0.120 0.000 0.813 98 L CB 1.498 43.238 42.059 -0.532 0.000 1.157 98 L HN 0.826 nan 8.230 nan 0.000 0.436 99 S N 0.372 116.063 115.700 -0.015 0.000 2.801 99 S HA 0.539 5.009 4.470 0.001 0.000 0.312 99 S C 0.054 174.638 174.600 -0.025 0.000 1.112 99 S CA -0.828 57.349 58.200 -0.038 0.000 0.943 99 S CB 1.160 64.327 63.200 -0.055 0.000 1.269 99 S HN 0.483 nan 8.310 nan 0.000 0.558 100 S N -0.191 115.509 115.700 -0.001 0.000 2.575 100 S HA 0.395 4.866 4.470 0.001 0.000 0.295 100 S C 1.428 176.020 174.600 -0.013 0.000 1.267 100 S CA 0.928 59.130 58.200 0.002 0.000 1.074 100 S CB -1.141 62.087 63.200 0.046 0.000 0.829 100 S HN 2.212 nan 8.310 nan 0.000 0.497 101 G N 4.208 112.925 108.800 -0.138 0.000 2.199 101 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 101 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 101 G C -0.206 174.634 174.900 -0.101 0.000 0.982 101 G CA 0.184 45.225 45.100 -0.097 0.000 0.632 101 G HN 0.699 nan 8.290 nan 0.000 0.529 102 D N -0.601 119.729 120.400 -0.115 0.000 2.344 102 D HA 0.587 5.228 4.640 0.001 0.000 0.244 102 D C -0.196 176.138 176.300 0.056 0.000 1.134 102 D CA 0.239 54.263 54.000 0.039 0.000 0.930 102 D CB 1.042 41.947 40.800 0.174 0.000 1.175 102 D HN 0.299 nan 8.370 nan 0.000 0.437 103 Y N -0.824 119.505 120.300 0.048 0.000 2.457 103 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 103 Y C -0.653 175.289 175.900 0.070 0.000 0.994 103 Y CA -0.796 57.281 58.100 -0.037 0.000 1.031 103 Y CB 1.992 40.076 38.460 -0.627 0.000 1.246 103 Y HN 0.351 nan 8.280 nan 0.000 0.449 104 G N 2.711 111.037 108.800 -0.791 0.000 2.643 104 G HA2 0.483 4.443 3.960 0.001 0.000 0.305 104 G HA3 0.483 4.443 3.960 0.001 0.000 0.305 104 G C -1.651 172.590 174.900 -1.098 0.000 1.387 104 G CA -0.845 43.785 45.100 -0.782 0.000 0.982 104 G HN 0.607 nan 8.290 nan 0.000 0.501 105 S N 0.482 115.469 115.700 -1.188 0.000 2.449 105 S HA 0.576 5.047 4.470 0.001 0.000 0.310 105 S C -0.410 173.888 174.600 -0.504 0.000 1.096 105 S CA -0.475 57.289 58.200 -0.728 0.000 1.095 105 S CB 1.246 63.768 63.200 -1.129 0.000 1.007 105 S HN 0.517 nan 8.310 nan 0.000 0.474 106 V N 8.139 127.920 119.914 -0.222 0.000 2.320 106 V HA 0.349 4.469 4.120 0.001 0.000 0.268 106 V C -2.344 173.417 176.094 -0.555 0.000 1.021 106 V CA -1.733 60.365 62.300 -0.336 0.000 0.813 106 V CB 0.880 32.529 31.823 -0.289 0.000 1.054 106 V HN 0.649 nan 8.190 nan 0.000 0.444 107 P HA 0.168 nan 4.420 nan 0.000 0.272 107 P C 0.186 177.223 177.300 -0.438 0.000 1.248 107 P CA -0.282 62.166 63.100 -1.086 0.000 0.799 107 P CB 0.557 31.907 31.700 -0.583 0.000 0.997 108 R N 1.396 121.744 120.500 -0.255 0.000 2.698 108 R HA 0.030 4.371 4.340 0.001 0.000 0.266 108 R C 0.371 176.641 176.300 -0.050 0.000 1.026 108 R CA 0.389 56.459 56.100 -0.050 0.000 1.102 108 R CB -0.553 29.756 30.300 0.015 0.000 0.978 108 R HN 0.491 nan 8.270 nan 0.000 0.436 109 N N -0.722 117.975 118.700 -0.005 0.000 2.776 109 N HA -0.150 4.591 4.740 0.001 0.000 0.249 109 N C -1.540 173.951 175.510 -0.032 0.000 1.111 109 N CA 0.796 53.831 53.050 -0.025 0.000 0.711 109 N CB -0.968 37.498 38.487 -0.035 0.000 1.065 109 N HN 0.206 nan 8.380 nan 0.000 0.556 110 V N 0.751 120.648 119.914 -0.029 0.000 2.409 110 V HA 0.311 4.432 4.120 0.001 0.000 0.291 110 V C 0.626 176.729 176.094 0.016 0.000 1.020 110 V CA -0.610 61.669 62.300 -0.034 0.000 0.848 110 V CB 2.024 33.791 31.823 -0.093 0.000 0.990 110 V HN 0.150 nan 8.190 nan 0.000 0.430 111 T N 6.243 120.747 114.554 -0.084 0.000 2.916 111 T HA 0.332 4.682 4.350 0.001 0.000 0.303 111 T C -0.207 174.308 174.700 -0.309 0.000 1.025 111 T CA 0.247 62.167 62.100 -0.299 0.000 1.142 111 T CB -0.223 68.344 68.868 -0.502 0.000 0.947 111 T HN 0.925 nan 8.240 nan 0.000 0.544 112 H N -0.233 118.498 119.070 -0.566 0.000 3.017 112 H HA 0.773 5.329 4.556 0.000 0.000 0.346 112 H C -0.925 174.220 175.328 -0.304 0.000 1.286 112 H CA -0.883 54.950 56.048 -0.359 0.000 1.120 112 H CB 1.763 31.414 29.762 -0.184 0.000 1.860 112 H HN 0.635 nan 8.280 nan 0.000 0.542 113 T N 0.238 114.826 114.554 0.055 0.000 2.718 113 T HA 0.556 4.907 4.350 0.001 0.000 0.306 113 T C -1.912 173.072 174.700 0.473 0.000 1.485 113 T CA -0.533 61.653 62.100 0.144 0.000 0.997 113 T CB 1.320 70.169 68.868 -0.032 0.000 1.504 113 T HN 0.643 nan 8.240 nan 0.000 0.497 114 F N 0.148 120.309 119.950 0.352 0.000 2.664 114 F HA 0.867 5.394 4.527 0.001 0.000 0.317 114 F C -1.009 175.052 175.800 0.435 0.000 1.108 114 F CA -1.037 57.222 58.000 0.431 0.000 0.957 114 F CB 1.888 41.042 39.000 0.257 0.000 1.365 114 F HN 0.713 nan 8.300 nan 0.000 0.475 115 Q N 1.987 122.162 119.800 0.625 0.000 2.268 115 Q HA 0.456 4.797 4.340 0.001 0.000 0.266 115 Q C -1.810 174.440 176.000 0.416 0.000 1.006 115 Q CA -0.808 55.219 55.803 0.374 0.000 0.824 115 Q CB 2.116 31.088 28.738 0.390 0.000 1.306 115 Q HN 0.732 nan 8.270 nan 0.000 0.424 116 I N 3.942 124.697 120.570 0.309 0.000 2.471 116 I HA -0.016 4.155 4.170 0.001 0.000 0.286 116 I C 0.947 177.163 176.117 0.166 0.000 1.079 116 I CA 0.770 62.228 61.300 0.264 0.000 1.398 116 I CB 1.136 39.229 38.000 0.155 0.000 1.403 116 I HN 0.908 nan 8.210 nan 0.000 0.530 117 Q N 4.335 124.280 119.800 0.241 0.000 2.274 117 Q HA 0.039 4.380 4.340 0.001 0.000 0.198 117 Q C -0.064 176.136 176.000 0.335 0.000 0.955 117 Q CA 0.379 56.354 55.803 0.286 0.000 0.859 117 Q CB 0.642 29.506 28.738 0.208 0.000 0.956 117 Q HN 0.586 nan 8.270 nan 0.000 0.516 118 D N 0.249 120.785 120.400 0.226 0.000 2.253 118 D HA 0.142 4.783 4.640 0.001 0.000 0.249 118 D C -1.900 174.513 176.300 0.188 0.000 1.049 118 D CA -1.940 52.168 54.000 0.181 0.000 0.929 118 D CB 1.497 42.381 40.800 0.139 0.000 1.176 118 D HN 0.016 nan 8.370 nan 0.000 0.437 119 P HA -0.111 nan 4.420 nan 0.000 0.215 119 P C 0.151 177.610 177.300 0.265 0.000 1.153 119 P CA 1.189 64.409 63.100 0.201 0.000 0.853 119 P CB 0.307 32.104 31.700 0.161 0.000 0.788 120 D N -0.747 119.787 120.400 0.224 0.000 2.772 120 D HA 0.104 4.744 4.640 0.001 0.000 0.273 120 D C -0.651 175.790 176.300 0.234 0.000 1.233 120 D CA -0.157 53.996 54.000 0.255 0.000 0.984 120 D CB -0.760 40.145 40.800 0.176 0.000 1.000 120 D HN -0.107 nan 8.370 nan 0.000 0.514 121 T N 1.151 115.841 114.554 0.227 0.000 2.837 121 T HA 0.371 4.721 4.350 0.001 0.000 0.285 121 T C -0.223 174.593 174.700 0.192 0.000 0.984 121 T CA -0.537 61.689 62.100 0.209 0.000 1.049 121 T CB 1.709 70.701 68.868 0.206 0.000 0.947 121 T HN 0.204 nan 8.240 nan 0.000 0.472 122 E N 2.890 123.218 120.200 0.214 0.000 2.246 122 E HA 0.509 4.859 4.350 0.001 0.000 0.266 122 E C -1.291 175.409 176.600 0.168 0.000 0.880 122 E CA -0.620 55.887 56.400 0.180 0.000 0.762 122 E CB 1.465 31.322 29.700 0.263 0.000 1.180 122 E HN 0.532 nan 8.360 nan 0.000 0.416 123 M N 3.668 123.269 119.600 0.002 0.000 2.181 123 M HA 0.380 4.861 4.480 0.001 0.000 0.323 123 M C -1.297 174.984 176.300 -0.031 0.000 1.004 123 M CA -0.275 54.978 55.300 -0.078 0.000 0.941 123 M CB 1.705 33.954 32.600 -0.584 0.000 1.579 123 M HN 0.383 nan 8.290 nan 0.000 0.427 124 T N 3.776 118.411 114.554 0.134 0.000 2.749 124 T HA 0.587 4.937 4.350 0.001 0.000 0.287 124 T C -0.008 174.719 174.700 0.045 0.000 0.970 124 T CA -0.514 61.660 62.100 0.122 0.000 0.980 124 T CB 0.912 69.919 68.868 0.232 0.000 0.924 124 T HN 0.815 nan 8.240 nan 0.000 0.456 125 G N 2.082 110.841 108.800 -0.068 0.000 2.368 125 G HA2 0.566 4.526 3.960 0.001 0.000 0.320 125 G HA3 0.566 4.526 3.960 0.001 0.000 0.320 125 G C -0.860 174.007 174.900 -0.056 0.000 1.158 125 G CA -0.406 44.594 45.100 -0.166 0.000 0.912 125 G HN 0.644 nan 8.290 nan 0.000 0.456 126 V N 3.654 123.536 119.914 -0.054 0.000 2.409 126 V HA 0.469 4.589 4.120 0.001 0.000 0.291 126 V C -0.518 175.534 176.094 -0.070 0.000 1.020 126 V CA -0.539 61.734 62.300 -0.045 0.000 0.848 126 V CB 1.082 32.860 31.823 -0.075 0.000 0.990 126 V HN 0.610 nan 8.190 nan 0.000 0.430 127 I N 5.358 125.906 120.570 -0.037 0.000 2.509 127 I HA 0.649 4.819 4.170 0.001 0.000 0.293 127 I C -0.411 175.681 176.117 -0.043 0.000 1.020 127 I CA -0.578 60.683 61.300 -0.065 0.000 1.088 127 I CB 2.182 40.134 38.000 -0.079 0.000 1.267 127 I HN 0.270 nan 8.210 nan 0.000 0.430 128 V N 6.827 126.678 119.914 -0.105 0.000 2.588 128 V HA 0.562 4.682 4.120 0.001 0.000 0.304 128 V C -2.200 173.910 176.094 0.026 0.000 1.042 128 V CA -1.486 60.742 62.300 -0.120 0.000 0.877 128 V CB 2.085 33.551 31.823 -0.596 0.000 0.996 128 V HN 0.584 nan 8.190 nan 0.000 0.425 129 P HA 0.276 nan 4.420 nan 0.000 0.279 129 P C 0.157 177.583 177.300 0.210 0.000 1.282 129 P CA -0.072 63.087 63.100 0.100 0.000 0.788 129 P CB 0.829 32.574 31.700 0.076 0.000 1.139 130 G N -2.359 106.547 108.800 0.176 0.000 2.606 130 G HA2 0.394 4.355 3.960 0.001 0.000 0.252 130 G HA3 0.394 4.355 3.960 0.001 0.000 0.252 130 G C 0.755 175.804 174.900 0.249 0.000 1.206 130 G CA 0.024 45.225 45.100 0.169 0.000 0.861 130 G HN 0.825 nan 8.290 nan 0.000 0.561 131 G N -0.561 108.350 108.800 0.184 0.000 2.218 131 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 131 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 131 G C 1.123 176.064 174.900 0.068 0.000 0.994 131 G CA 0.824 46.018 45.100 0.158 0.000 0.637 131 G HN 0.945 nan 8.290 nan 0.000 0.505 132 F N 2.941 122.844 119.950 -0.079 0.000 2.250 132 F HA -0.060 4.467 4.527 0.001 0.000 0.301 132 F C 2.586 178.204 175.800 -0.304 0.000 1.077 132 F CA 2.159 59.985 58.000 -0.290 0.000 1.348 132 F CB 0.112 38.892 39.000 -0.367 0.000 1.040 132 F HN 0.423 nan 8.300 nan 0.000 0.509 133 E N -0.310 119.692 120.200 -0.331 0.000 2.331 133 E HA -0.256 4.094 4.350 0.001 0.000 0.199 133 E C 1.389 177.288 176.600 -1.169 0.000 1.008 133 E CA 1.437 57.501 56.400 -0.561 0.000 0.843 133 E CB -0.946 28.443 29.700 -0.519 0.000 0.761 133 E HN 0.373 nan 8.360 nan 0.000 0.507 134 D N 1.122 120.945 120.400 -0.961 0.000 2.190 134 D HA -0.171 4.470 4.640 0.001 0.000 0.200 134 D C 1.976 177.653 176.300 -1.039 0.000 0.992 134 D CA 1.028 54.534 54.000 -0.822 0.000 0.854 134 D CB -0.309 40.356 40.800 -0.224 0.000 0.936 134 D HN 0.254 nan 8.370 nan 0.000 0.462 135 L N -0.263 120.126 121.223 -1.389 0.000 2.012 135 L HA -0.159 4.181 4.340 0.001 0.000 0.210 135 L C 1.863 178.038 176.870 -1.159 0.000 1.073 135 L CA 1.660 55.456 54.840 -1.740 0.000 0.748 135 L CB -0.697 40.312 42.059 -1.749 0.000 0.891 135 L HN -0.088 nan 8.230 nan 0.000 0.431 136 F N -1.806 117.713 119.950 -0.719 0.000 2.325 136 F HA -0.107 4.421 4.527 0.001 0.000 0.299 136 F C 2.058 177.731 175.800 -0.211 0.000 1.090 136 F CA 0.631 58.354 58.000 -0.462 0.000 1.392 136 F CB -0.875 37.901 39.000 -0.374 0.000 1.053 136 F HN 0.084 nan 8.300 nan 0.000 0.521 137 Y N -1.208 118.926 120.300 -0.277 0.000 2.224 137 Y HA -0.261 4.290 4.550 0.001 0.000 0.289 137 Y C 2.452 178.271 175.900 -0.134 0.000 1.146 137 Y CA 0.681 58.651 58.100 -0.217 0.000 1.182 137 Y CB -1.581 36.732 38.460 -0.245 0.000 0.983 137 Y HN 0.207 nan 8.280 nan 0.000 0.524 138 Y N 0.084 120.285 120.300 -0.166 0.000 2.184 138 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 138 Y C 2.061 177.883 175.900 -0.129 0.000 1.129 138 Y CA 1.213 59.229 58.100 -0.140 0.000 1.144 138 Y CB -0.717 37.616 38.460 -0.210 0.000 0.995 138 Y HN -0.004 nan 8.280 nan 0.000 0.513 139 L N 0.042 120.964 121.223 -0.502 0.000 2.156 139 L HA 0.040 4.380 4.340 0.001 0.000 0.208 139 L C 1.544 178.243 176.870 -0.284 0.000 1.095 139 L CA 0.606 55.136 54.840 -0.517 0.000 0.770 139 L CB -0.933 40.929 42.059 -0.328 0.000 0.914 139 L HN 0.338 nan 8.230 nan 0.000 0.439 140 G N -1.020 107.689 108.800 -0.151 0.000 2.488 140 G HA2 0.448 4.409 3.960 0.001 0.000 0.318 140 G HA3 0.448 4.409 3.960 0.001 0.000 0.318 140 G C -0.851 174.027 174.900 -0.037 0.000 1.188 140 G CA -0.202 44.867 45.100 -0.052 0.000 0.944 140 G HN -0.118 nan 8.290 nan 0.000 0.495 141 T N 1.573 116.124 114.554 -0.004 0.000 2.779 141 T HA 0.280 4.630 4.350 0.001 0.000 0.280 141 T C 0.056 174.768 174.700 0.020 0.000 0.987 141 T CA -0.570 61.529 62.100 -0.003 0.000 0.966 141 T CB 0.831 69.697 68.868 -0.004 0.000 0.933 141 T HN 0.424 nan 8.240 nan 0.000 0.442 142 N N 2.301 121.007 118.700 0.011 0.000 2.353 142 N HA 0.301 5.041 4.740 0.001 0.000 0.248 142 N C -0.341 175.196 175.510 0.045 0.000 1.240 142 N CA 0.125 53.190 53.050 0.026 0.000 0.862 142 N CB 0.335 38.830 38.487 0.014 0.000 1.086 142 N HN 0.796 nan 8.380 nan 0.000 0.453 143 A N 1.403 124.265 122.820 0.071 0.000 2.343 143 A HA 0.436 4.756 4.320 0.001 0.000 0.308 143 A C 0.990 178.669 177.584 0.158 0.000 1.092 143 A CA -0.674 51.408 52.037 0.074 0.000 0.751 143 A CB 0.863 19.889 19.000 0.044 0.000 1.203 143 A HN 0.576 nan 8.150 nan 0.000 0.452 144 T N 0.693 115.301 114.554 0.090 0.000 2.812 144 T HA -0.037 4.313 4.350 0.001 0.000 0.264 144 T C 0.571 175.289 174.700 0.030 0.000 1.042 144 T CA 1.576 63.704 62.100 0.047 0.000 1.140 144 T CB -0.326 68.525 68.868 -0.028 0.000 0.870 144 T HN 0.918 nan 8.240 nan 0.000 0.445 145 D N 1.142 121.544 120.400 0.003 0.000 2.810 145 D HA -0.148 4.492 4.640 0.001 0.000 0.224 145 D C 0.867 177.078 176.300 -0.149 0.000 1.222 145 D CA 0.603 54.574 54.000 -0.049 0.000 0.698 145 D CB -1.126 39.653 40.800 -0.034 0.000 0.961 145 D HN 0.290 nan 8.370 nan 0.000 0.403 146 T N -0.396 114.090 114.554 -0.114 0.000 2.699 146 T HA -0.204 4.146 4.350 0.001 0.000 0.268 146 T C 1.869 176.515 174.700 -0.090 0.000 1.036 146 T CA 2.208 64.235 62.100 -0.122 0.000 1.147 146 T CB -0.280 68.556 68.868 -0.053 0.000 0.862 146 T HN 0.600 nan 8.240 nan 0.000 0.446 147 T N -1.138 113.394 114.554 -0.037 0.000 3.148 147 T HA -0.007 4.344 4.350 0.001 0.000 0.253 147 T C 0.483 175.274 174.700 0.153 0.000 1.134 147 T CA 0.169 62.306 62.100 0.062 0.000 1.051 147 T CB -0.481 68.397 68.868 0.016 0.000 0.959 147 T HN 0.628 nan 8.240 nan 0.000 0.525 148 H N 0.157 119.225 119.070 -0.004 0.000 2.862 148 H HA -0.134 4.422 4.556 0.000 0.000 0.290 148 H C 0.333 175.589 175.328 -0.119 0.000 1.211 148 H CA 0.938 56.982 56.048 -0.006 0.000 1.140 148 H CB -2.266 27.520 29.762 0.041 0.000 1.341 148 H HN 0.514 nan 8.280 nan 0.000 0.392 149 T N 0.717 115.227 114.554 -0.074 0.000 2.930 149 T HA 0.112 4.462 4.350 0.001 0.000 0.306 149 T C -0.990 173.529 174.700 -0.301 0.000 1.045 149 T CA -1.020 60.956 62.100 -0.206 0.000 1.134 149 T CB 1.171 69.933 68.868 -0.176 0.000 0.961 149 T HN 0.063 nan 8.240 nan 0.000 0.545 150 P HA -0.052 nan 4.420 nan 0.000 0.215 150 P C -0.611 176.616 177.300 -0.121 0.000 1.163 150 P CA 1.460 64.252 63.100 -0.512 0.000 0.894 150 P CB -0.041 31.323 31.700 -0.561 0.000 0.791 151 Y N -4.232 115.993 120.300 -0.125 0.000 2.615 151 Y HA 0.537 5.087 4.550 0.001 0.000 0.341 151 Y C -0.629 175.241 175.900 -0.051 0.000 1.089 151 Y CA -2.406 55.653 58.100 -0.069 0.000 1.049 151 Y CB 0.295 38.728 38.460 -0.045 0.000 1.296 151 Y HN -0.353 nan 8.280 nan 0.000 0.470 152 I N 4.269 124.960 120.570 0.202 0.000 2.505 152 I HA 0.190 4.360 4.170 0.001 0.000 0.287 152 I C -1.857 174.370 176.117 0.184 0.000 1.104 152 I CA -1.872 59.493 61.300 0.109 0.000 1.387 152 I CB -0.432 37.620 38.000 0.087 0.000 1.404 152 I HN 0.594 nan 8.210 nan 0.000 0.528 168 T N 0.739 115.288 114.554 -0.007 0.000 2.569 168 T HA -0.146 4.204 4.350 0.001 0.000 0.263 168 T C 1.880 176.558 174.700 -0.038 0.000 1.074 168 T CA 1.330 63.432 62.100 0.004 0.000 1.176 168 T CB -0.725 68.161 68.868 0.030 0.000 0.863 168 T HN 0.576 nan 8.240 nan 0.000 0.410 169 I N 1.179 121.726 120.570 -0.038 0.000 2.182 169 I HA -0.323 3.847 4.170 0.001 0.000 0.248 169 I C 2.577 178.631 176.117 -0.106 0.000 1.073 169 I CA 2.312 63.574 61.300 -0.063 0.000 1.335 169 I CB -0.478 37.501 38.000 -0.035 0.000 1.031 169 I HN 0.457 nan 8.210 nan 0.000 0.420 170 S N -0.339 115.304 115.700 -0.095 0.000 2.355 170 S HA -0.227 4.243 4.470 0.001 0.000 0.222 170 S C 2.136 176.623 174.600 -0.189 0.000 1.031 170 S CA 2.244 60.370 58.200 -0.124 0.000 0.993 170 S CB -0.668 62.473 63.200 -0.098 0.000 0.859 170 S HN 0.784 nan 8.310 nan 0.000 0.453 171 T N 0.345 114.783 114.554 -0.193 0.000 2.942 171 T HA 0.133 4.484 4.350 0.001 0.000 0.265 171 T C 1.885 176.421 174.700 -0.274 0.000 1.062 171 T CA 0.929 62.842 62.100 -0.312 0.000 1.139 171 T CB -0.461 68.195 68.868 -0.353 0.000 0.883 171 T HN 0.400 nan 8.240 nan 0.000 0.468 172 L N 0.351 121.496 121.223 -0.130 0.000 2.056 172 L HA -0.031 4.309 4.340 0.001 0.000 0.207 172 L C 3.194 179.954 176.870 -0.183 0.000 1.078 172 L CA 1.426 56.231 54.840 -0.057 0.000 0.749 172 L CB -0.571 41.454 42.059 -0.057 0.000 0.901 172 L HN 0.342 nan 8.230 nan 0.000 0.433 173 Q N -0.562 119.047 119.800 -0.319 0.000 2.170 173 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 173 Q C 2.340 178.143 176.000 -0.329 0.000 0.976 173 Q CA 1.588 57.068 55.803 -0.539 0.000 0.858 173 Q CB -0.105 28.343 28.738 -0.483 0.000 0.907 173 Q HN 0.405 nan 8.270 nan 0.000 0.433 174 S N 0.185 115.698 115.700 -0.310 0.000 2.442 174 S HA -0.064 4.406 4.470 0.001 0.000 0.236 174 S C 0.889 175.287 174.600 -0.337 0.000 1.007 174 S CA 0.779 58.774 58.200 -0.343 0.000 0.965 174 S CB -0.046 62.860 63.200 -0.490 0.000 0.773 174 S HN 0.265 nan 8.310 nan 0.000 0.504 175 F N 1.262 121.124 119.950 -0.146 0.000 2.660 175 F HA 0.246 4.773 4.527 0.000 0.000 0.302 175 F C 0.773 176.596 175.800 0.037 0.000 1.103 175 F CA -0.705 57.222 58.000 -0.121 0.000 1.340 175 F CB -0.405 38.450 39.000 -0.242 0.000 1.048 175 F HN 0.020 nan 8.300 nan 0.000 0.551 176 D N 0.386 120.915 120.400 0.215 0.000 2.835 176 D HA -0.173 4.468 4.640 0.001 0.000 0.230 176 D C -1.070 175.521 176.300 0.486 0.000 1.130 176 D CA 0.293 54.532 54.000 0.400 0.000 0.738 176 D CB -1.099 40.064 40.800 0.605 0.000 1.090 176 D HN 0.006 nan 8.370 nan 0.000 0.433 177 V N 2.100 122.087 119.914 0.122 0.000 2.350 177 V HA 0.417 4.537 4.120 0.001 0.000 0.285 177 V C -0.316 175.676 176.094 -0.170 0.000 1.014 177 V CA -0.638 61.730 62.300 0.113 0.000 0.831 177 V CB 1.103 32.941 31.823 0.025 0.000 1.000 177 V HN 0.097 nan 8.190 nan 0.000 0.433 178 Y N 3.135 123.482 120.300 0.078 0.000 2.402 178 Y HA 0.682 5.232 4.550 0.001 0.000 0.332 178 Y C 0.725 176.640 175.900 0.026 0.000 0.960 178 Y CA -0.550 57.577 58.100 0.044 0.000 1.228 178 Y CB 1.519 40.003 38.460 0.041 0.000 1.120 178 Y HN 0.716 nan 8.280 nan 0.000 0.491 179 A N 2.736 125.621 122.820 0.108 0.000 2.445 179 A HA 0.338 4.658 4.320 0.001 0.000 0.242 179 A C 0.184 177.807 177.584 0.065 0.000 1.075 179 A CA -0.308 51.772 52.037 0.072 0.000 0.777 179 A CB 0.248 19.269 19.000 0.034 0.000 1.013 179 A HN 0.647 nan 8.150 nan 0.000 0.493 180 E N 2.701 122.918 120.200 0.029 0.000 2.683 180 E HA 0.263 4.613 4.350 0.001 0.000 0.224 180 E C 0.021 176.659 176.600 0.063 0.000 1.046 180 E CA -0.319 56.100 56.400 0.032 0.000 0.811 180 E CB 0.973 30.653 29.700 -0.033 0.000 1.296 180 E HN 0.590 nan 8.360 nan 0.000 0.421 181 L N 1.051 122.306 121.223 0.053 0.000 2.201 181 L HA -0.144 4.197 4.340 0.001 0.000 0.212 181 L C 2.154 179.054 176.870 0.049 0.000 1.105 181 L CA 1.493 56.358 54.840 0.043 0.000 0.775 181 L CB -0.353 41.721 42.059 0.025 0.000 0.913 181 L HN 0.290 nan 8.230 nan 0.000 0.440 182 S N -1.554 114.185 115.700 0.064 0.000 2.603 182 S HA -0.026 4.444 4.470 0.001 0.000 0.220 182 S C 0.669 175.309 174.600 0.066 0.000 0.967 182 S CA -0.415 57.813 58.200 0.047 0.000 0.920 182 S CB -0.716 62.509 63.200 0.041 0.000 0.773 182 S HN 0.156 nan 8.310 nan 0.000 0.529 183 F N 3.386 123.303 119.950 -0.056 0.000 2.506 183 F HA 0.383 4.910 4.527 0.001 0.000 0.371 183 F C -0.067 175.664 175.800 -0.114 0.000 1.078 183 F CA 0.139 58.094 58.000 -0.075 0.000 1.195 183 F CB 0.690 39.640 39.000 -0.083 0.000 1.099 183 F HN -0.057 nan 8.300 nan 0.000 0.548 184 T N 8.393 122.565 114.554 -0.637 0.000 2.874 184 T HA 0.285 4.636 4.350 0.001 0.000 0.321 184 T C -2.540 171.682 174.700 -0.797 0.000 1.075 184 T CA -1.361 60.422 62.100 -0.528 0.000 0.966 184 T CB 0.853 69.533 68.868 -0.314 0.000 1.001 184 T HN 0.305 nan 8.240 nan 0.000 0.476 185 P HA 0.044 nan 4.420 nan 0.000 0.261 185 P C 0.226 177.276 177.300 -0.416 0.000 1.183 185 P CA -0.285 62.270 63.100 -0.908 0.000 0.761 185 P CB 0.353 31.207 31.700 -1.409 0.000 0.785 186 R N 1.297 121.768 120.500 -0.048 0.000 2.623 186 R HA 0.220 4.561 4.340 0.001 0.000 0.271 186 R C 0.146 176.556 176.300 0.183 0.000 1.043 186 R CA -0.054 56.085 56.100 0.064 0.000 1.083 186 R CB -0.456 29.894 30.300 0.083 0.000 0.974 186 R HN 0.443 nan 8.270 nan 0.000 0.436 187 T N -1.956 112.638 114.554 0.067 0.000 3.293 187 T HA 0.076 4.426 4.350 0.001 0.000 0.276 187 T C -0.246 174.481 174.700 0.044 0.000 1.003 187 T CA -0.564 61.579 62.100 0.072 0.000 0.916 187 T CB -0.097 68.782 68.868 0.018 0.000 1.134 187 T HN 0.774 nan 8.240 nan 0.000 0.530 188 D N -0.351 120.071 120.400 0.037 0.000 2.670 188 D HA 0.116 4.756 4.640 0.001 0.000 0.255 188 D C -0.166 176.130 176.300 -0.007 0.000 1.286 188 D CA -0.418 53.587 54.000 0.008 0.000 0.830 188 D CB -0.301 40.497 40.800 -0.004 0.000 1.065 188 D HN 0.140 nan 8.370 nan 0.000 0.486 189 T N 0.265 114.818 114.554 -0.001 0.000 2.888 189 T HA 0.374 4.724 4.350 0.001 0.000 0.301 189 T C 0.177 174.856 174.700 -0.035 0.000 1.001 189 T CA -0.082 61.991 62.100 -0.046 0.000 1.147 189 T CB 1.481 70.313 68.868 -0.059 0.000 0.931 189 T HN 0.032 nan 8.240 nan 0.000 0.541 190 V N 3.787 123.672 119.914 -0.048 0.000 2.808 190 V HA 0.372 4.493 4.120 0.001 0.000 0.308 190 V C 0.092 176.169 176.094 -0.029 0.000 1.099 190 V CA -1.343 60.938 62.300 -0.030 0.000 0.920 190 V CB 1.888 33.696 31.823 -0.024 0.000 1.014 190 V HN 0.894 nan 8.190 nan 0.000 0.425 191 N N 2.791 121.482 118.700 -0.015 0.000 2.696 191 N HA -0.220 4.521 4.740 0.001 0.000 0.249 191 N C 1.172 176.703 175.510 0.034 0.000 1.090 191 N CA 1.949 55.000 53.050 0.002 0.000 0.716 191 N CB -1.025 37.465 38.487 0.005 0.000 1.020 191 N HN 1.815 nan 8.380 nan 0.000 0.548 192 G N -2.453 106.343 108.800 -0.006 0.000 2.148 192 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 192 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 192 G C 0.101 174.909 174.900 -0.154 0.000 0.981 192 G CA 0.997 46.089 45.100 -0.014 0.000 0.670 192 G HN 0.913 nan 8.290 nan 0.000 0.528 193 T N -1.284 113.170 114.554 -0.166 0.000 2.889 193 T HA 0.877 5.228 4.350 0.001 0.000 0.315 193 T C -0.949 173.620 174.700 -0.218 0.000 1.291 193 T CA 0.741 62.660 62.100 -0.302 0.000 1.028 193 T CB 1.526 70.248 68.868 -0.245 0.000 1.235 193 T HN 1.948 nan 8.240 nan 0.000 0.491 194 A N 4.037 126.702 122.820 -0.259 0.000 2.589 194 A HA 0.865 5.185 4.320 0.001 0.000 0.296 194 A C -3.113 174.379 177.584 -0.153 0.000 1.062 194 A CA -1.295 50.648 52.037 -0.156 0.000 0.686 194 A CB 1.583 20.517 19.000 -0.110 0.000 1.282 194 A HN 0.582 nan 8.150 nan 0.000 0.404 195 P HA 0.349 nan 4.420 nan 0.000 0.297 195 P C 1.043 178.309 177.300 -0.056 0.000 1.303 195 P CA 0.575 63.641 63.100 -0.056 0.000 0.753 195 P CB 0.753 32.435 31.700 -0.030 0.000 1.281 196 A N 0.747 123.545 122.820 -0.038 0.000 1.940 196 A HA -0.188 4.132 4.320 0.001 0.000 0.219 196 A C 1.386 178.954 177.584 -0.028 0.000 1.176 196 A CA 1.895 53.913 52.037 -0.032 0.000 0.631 196 A CB -1.642 17.344 19.000 -0.023 0.000 0.814 196 A HN 0.733 nan 8.150 nan 0.000 0.446 197 N N 0.896 119.582 118.700 -0.022 0.000 2.623 197 N HA 0.027 4.767 4.740 0.001 0.000 0.263 197 N C -0.120 175.383 175.510 -0.013 0.000 1.218 197 N CA 0.775 53.816 53.050 -0.014 0.000 0.949 197 N CB -0.878 37.606 38.487 -0.006 0.000 1.270 197 N HN 0.441 nan 8.380 nan 0.000 0.507 198 T N -3.546 110.993 114.554 -0.024 0.000 2.942 198 T HA 0.600 4.950 4.350 0.001 0.000 0.289 198 T C -0.341 174.356 174.700 -0.006 0.000 1.044 198 T CA -0.842 61.247 62.100 -0.019 0.000 1.023 198 T CB 1.845 70.672 68.868 -0.068 0.000 1.123 198 T HN -0.111 nan 8.240 nan 0.000 0.512 199 V N 2.088 122.015 119.914 0.021 0.000 2.334 199 V HA 0.510 4.630 4.120 0.001 0.000 0.281 199 V C -1.064 175.091 176.094 0.102 0.000 1.016 199 V CA -0.747 61.552 62.300 -0.002 0.000 0.832 199 V CB 0.809 32.611 31.823 -0.036 0.000 0.999 199 V HN 0.900 nan 8.190 nan 0.000 0.439 200 W N 6.145 127.294 121.300 -0.252 0.000 2.728 200 W HA 0.354 5.014 4.660 0.000 0.000 0.324 200 W C 0.372 176.753 176.519 -0.230 0.000 1.012 200 W CA -0.459 56.738 57.345 -0.247 0.000 1.279 200 W CB 0.847 30.207 29.460 -0.165 0.000 1.289 200 W HN 0.884 nan 8.180 nan 0.000 0.418 201 H N 1.704 120.210 119.070 -0.940 0.000 3.211 201 H HA -0.191 4.366 4.556 0.000 0.000 0.240 201 H C 1.265 176.086 175.328 -0.845 0.000 1.148 201 H CA 2.107 57.620 56.048 -0.891 0.000 1.160 201 H CB -1.539 27.900 29.762 -0.538 0.000 1.232 201 H HN 0.467 nan 8.280 nan 0.000 0.321 202 T N -2.660 111.375 114.554 -0.864 0.000 3.043 202 T HA 0.543 4.893 4.350 0.001 0.000 0.272 202 T C 0.980 175.215 174.700 -0.776 0.000 0.990 202 T CA 0.470 62.202 62.100 -0.613 0.000 0.897 202 T CB 1.773 70.477 68.868 -0.274 0.000 1.111 202 T HN 0.689 nan 8.240 nan 0.000 0.529 203 G N 0.522 108.537 108.800 -1.307 0.000 2.349 203 G HA2 0.557 4.517 3.960 0.001 0.000 0.294 203 G HA3 0.557 4.517 3.960 0.001 0.000 0.294 203 G C -1.234 173.463 174.900 -0.337 0.000 1.380 203 G CA -0.456 44.253 45.100 -0.652 0.000 0.811 203 G HN 0.519 nan 8.290 nan 0.000 0.519 204 A N -0.437 122.444 122.820 0.101 0.000 2.498 204 A HA 0.552 4.872 4.320 0.001 0.000 0.239 204 A C 0.298 177.962 177.584 0.133 0.000 1.068 204 A CA 0.246 52.415 52.037 0.221 0.000 0.766 204 A CB -0.162 18.943 19.000 0.176 0.000 1.003 204 A HN 0.645 nan 8.150 nan 0.000 0.497 205 N N 0.540 119.362 118.700 0.203 0.000 2.417 205 N HA 0.547 5.287 4.740 0.001 0.000 0.274 205 N C -0.388 175.244 175.510 0.204 0.000 0.987 205 N CA -0.240 52.935 53.050 0.209 0.000 0.912 205 N CB 1.892 40.552 38.487 0.288 0.000 1.177 205 N HN 0.849 nan 8.380 nan 0.000 0.490 206 A N 1.904 124.817 122.820 0.155 0.000 2.282 206 A HA 0.563 4.883 4.320 0.001 0.000 0.319 206 A C -0.379 177.243 177.584 0.064 0.000 1.121 206 A CA -0.542 51.559 52.037 0.107 0.000 0.836 206 A CB 0.380 19.416 19.000 0.060 0.000 1.146 206 A HN 0.535 nan 8.150 nan 0.000 0.494 207 L N 1.372 122.582 121.223 -0.022 0.000 2.426 207 L HA 0.388 4.728 4.340 0.001 0.000 0.271 207 L C 1.171 177.762 176.870 -0.464 0.000 1.169 207 L CA 0.692 55.324 54.840 -0.346 0.000 0.836 207 L CB 0.381 42.319 42.059 -0.202 0.000 1.112 207 L HN 0.782 nan 8.230 nan 0.000 0.465 208 A N 2.115 124.394 122.820 -0.901 0.000 2.540 208 A HA 0.256 4.577 4.320 0.001 0.000 0.239 208 A C 1.150 178.608 177.584 -0.210 0.000 1.061 208 A CA 0.512 52.325 52.037 -0.374 0.000 0.758 208 A CB -0.012 18.865 19.000 -0.206 0.000 0.991 208 A HN 0.913 nan 8.150 nan 0.000 0.502 209 S N 1.241 116.888 115.700 -0.088 0.000 2.501 209 S HA 0.044 4.515 4.470 0.001 0.000 0.220 209 S C 0.687 175.279 174.600 -0.014 0.000 0.997 209 S CA 0.756 58.931 58.200 -0.043 0.000 0.919 209 S CB -0.144 63.046 63.200 -0.018 0.000 0.778 209 S HN 0.640 nan 8.310 nan 0.000 0.523 210 T N 3.446 117.998 114.554 -0.004 0.000 2.728 210 T HA 0.667 5.018 4.350 0.001 0.000 0.296 210 T C 0.173 174.895 174.700 0.036 0.000 0.940 210 T CA -0.269 61.842 62.100 0.019 0.000 1.013 210 T CB 1.075 69.958 68.868 0.025 0.000 0.912 210 T HN 0.502 nan 8.240 nan 0.000 0.484 211 A N 2.553 125.399 122.820 0.043 0.000 2.511 211 A HA 0.541 4.861 4.320 0.001 0.000 0.242 211 A C 1.571 179.187 177.584 0.053 0.000 1.069 211 A CA 0.366 52.443 52.037 0.066 0.000 0.763 211 A CB -0.588 18.450 19.000 0.063 0.000 1.001 211 A HN 1.475 nan 8.150 nan 0.000 0.498 212 G N 1.788 110.619 108.800 0.051 0.000 2.213 212 G HA2 -0.175 3.786 3.960 0.001 0.000 0.236 212 G HA3 -0.175 3.786 3.960 0.001 0.000 0.236 212 G C -0.131 174.768 174.900 -0.002 0.000 0.991 212 G CA 0.317 45.419 45.100 0.003 0.000 0.629 212 G HN 0.810 nan 8.290 nan 0.000 0.517 213 D N 2.460 122.887 120.400 0.046 0.000 2.210 213 D HA 0.521 5.162 4.640 0.001 0.000 0.249 213 D C -1.637 174.717 176.300 0.091 0.000 1.078 213 D CA -1.304 52.733 54.000 0.060 0.000 0.875 213 D CB 1.851 42.700 40.800 0.081 0.000 1.175 213 D HN 0.187 nan 8.370 nan 0.000 0.440 214 P HA 0.172 nan 4.420 nan 0.000 0.274 214 P C -1.032 176.221 177.300 -0.078 0.000 1.246 214 P CA -0.215 62.779 63.100 -0.176 0.000 0.795 214 P CB 0.502 32.052 31.700 -0.250 0.000 1.006 215 Y N -2.030 117.957 120.300 -0.522 0.000 2.677 215 Y HA 0.727 5.277 4.550 0.001 0.000 0.334 215 Y C -1.838 173.651 175.900 -0.686 0.000 1.196 215 Y CA -1.518 56.357 58.100 -0.375 0.000 1.059 215 Y CB 0.631 39.073 38.460 -0.029 0.000 1.315 215 Y HN 0.121 nan 8.280 nan 0.000 0.455 216 F N 1.650 121.680 119.950 0.133 0.000 2.588 216 F HA 0.757 5.285 4.527 0.000 0.000 0.310 216 F C -0.820 175.214 175.800 0.390 0.000 1.082 216 F CA -1.194 56.842 58.000 0.060 0.000 0.929 216 F CB 2.309 41.186 39.000 -0.205 0.000 1.254 216 F HN 0.409 nan 8.300 nan 0.000 0.455 217 I N 2.367 123.300 120.570 0.605 0.000 2.468 217 I HA 0.542 4.712 4.170 0.001 0.000 0.285 217 I C -0.337 175.966 176.117 0.311 0.000 1.039 217 I CA -0.899 60.693 61.300 0.486 0.000 1.074 217 I CB 1.639 39.893 38.000 0.424 0.000 1.228 217 I HN 0.756 nan 8.210 nan 0.000 0.436 218 A N 4.759 127.544 122.820 -0.058 0.000 2.371 218 A HA 0.227 4.547 4.320 0.001 0.000 0.257 218 A C 0.314 177.846 177.584 -0.087 0.000 1.089 218 A CA -0.263 51.379 52.037 -0.657 0.000 0.794 218 A CB 0.189 18.171 19.000 -1.695 0.000 1.029 218 A HN 0.762 nan 8.150 nan 0.000 0.488 219 N N 0.903 119.570 118.700 -0.054 0.000 2.332 219 N HA 0.188 4.929 4.740 0.001 0.000 0.274 219 N C 1.253 176.779 175.510 0.026 0.000 1.351 219 N CA 1.938 55.050 53.050 0.102 0.000 0.875 219 N CB -0.140 38.421 38.487 0.122 0.000 1.140 219 N HN 1.441 nan 8.380 nan 0.000 0.489 220 G N 2.643 111.473 108.800 0.049 0.000 2.176 220 G HA2 -0.278 3.682 3.960 0.001 0.000 0.253 220 G HA3 -0.278 3.682 3.960 0.001 0.000 0.253 220 G C 0.576 175.338 174.900 -0.229 0.000 0.979 220 G CA 0.342 45.371 45.100 -0.118 0.000 0.641 220 G HN 0.661 nan 8.290 nan 0.000 0.530 221 W N 0.995 122.288 121.300 -0.011 0.000 3.220 221 W HA 0.531 5.192 4.660 0.001 0.000 0.328 221 W C 1.657 178.202 176.519 0.043 0.000 1.205 221 W CA 0.028 57.356 57.345 -0.028 0.000 1.773 221 W CB 0.500 29.888 29.460 -0.120 0.000 1.086 221 W HN 0.496 nan 8.180 nan 0.000 0.622 222 G N 0.660 109.632 108.800 0.286 0.000 2.535 222 G HA2 0.455 4.415 3.960 0.001 0.000 0.303 222 G HA3 0.455 4.415 3.960 0.001 0.000 0.303 222 G C -2.580 172.432 174.900 0.186 0.000 1.237 222 G CA -1.222 44.041 45.100 0.271 0.000 0.986 222 G HN -0.343 nan 8.290 nan 0.000 0.494 223 P HA 0.259 nan 4.420 nan 0.000 0.269 223 P C -0.670 176.702 177.300 0.120 0.000 1.209 223 P CA 0.174 63.341 63.100 0.111 0.000 0.776 223 P CB 0.689 32.477 31.700 0.146 0.000 0.876 224 K N 1.730 122.152 120.400 0.036 0.000 2.477 224 K HA 0.550 4.870 4.320 0.001 0.000 0.255 224 K C -1.271 175.324 176.600 -0.007 0.000 0.952 224 K CA -0.583 55.770 56.287 0.110 0.000 0.826 224 K CB 1.840 34.434 32.500 0.157 0.000 1.331 224 K HN 0.320 nan 8.250 nan 0.000 0.437 225 Y N 0.976 121.353 120.300 0.128 0.000 2.425 225 Y HA 0.392 4.943 4.550 0.000 0.000 0.344 225 Y C -0.859 175.071 175.900 0.049 0.000 0.969 225 Y CA -1.002 57.162 58.100 0.107 0.000 1.052 225 Y CB 1.623 40.106 38.460 0.039 0.000 1.215 225 Y HN 0.351 nan 8.280 nan 0.000 0.451 226 L N 4.947 126.229 121.223 0.097 0.000 2.264 226 L HA 0.462 4.803 4.340 0.001 0.000 0.289 226 L C -0.631 176.216 176.870 -0.038 0.000 1.044 226 L CA -0.191 54.541 54.840 -0.180 0.000 0.807 226 L CB 0.549 42.158 42.059 -0.751 0.000 1.192 226 L HN 0.653 nan 8.230 nan 0.000 0.425 227 N N 2.742 121.437 118.700 -0.008 0.000 2.408 227 N HA 0.268 5.008 4.740 0.001 0.000 0.280 227 N C -0.709 174.814 175.510 0.022 0.000 1.002 227 N CA -0.209 52.852 53.050 0.017 0.000 0.907 227 N CB 1.631 40.141 38.487 0.038 0.000 1.161 227 N HN 0.678 nan 8.380 nan 0.000 0.488 228 S N 2.653 118.344 115.700 -0.016 0.000 2.664 228 S HA 0.122 4.592 4.470 0.001 0.000 0.245 228 S C 1.161 175.626 174.600 -0.225 0.000 1.019 228 S CA -0.403 57.772 58.200 -0.042 0.000 0.996 228 S CB 0.437 63.679 63.200 0.070 0.000 0.878 228 S HN 0.622 nan 8.310 nan 0.000 0.493 229 Q N 0.318 119.913 119.800 -0.342 0.000 2.187 229 Q HA 0.029 4.369 4.340 0.001 0.000 0.199 229 Q C -0.453 174.996 176.000 -0.919 0.000 0.957 229 Q CA 0.974 56.346 55.803 -0.718 0.000 0.857 229 Q CB 0.039 28.144 28.738 -1.055 0.000 0.929 229 Q HN 0.627 nan 8.270 nan 0.000 0.453 230 Y N -0.207 120.025 120.300 -0.113 0.000 2.470 230 Y HA 0.477 5.028 4.550 0.001 0.000 0.352 230 Y C 0.599 176.380 175.900 -0.198 0.000 0.967 230 Y CA -0.277 57.726 58.100 -0.161 0.000 1.121 230 Y CB 0.747 39.140 38.460 -0.111 0.000 1.149 230 Y HN 0.177 nan 8.280 nan 0.000 0.641 231 G N -0.024 108.642 108.800 -0.224 0.000 2.693 231 G HA2 -0.269 3.691 3.960 0.001 0.000 0.226 231 G HA3 -0.269 3.691 3.960 0.001 0.000 0.226 231 G C -1.314 173.433 174.900 -0.256 0.000 1.354 231 G CA -0.943 43.993 45.100 -0.273 0.000 0.873 231 G HN 0.187 nan 8.290 nan 0.000 0.562 232 Y N 1.455 121.706 120.300 -0.081 0.000 2.330 232 Y HA 0.637 5.188 4.550 0.001 0.000 0.336 232 Y C 0.946 176.718 175.900 -0.214 0.000 1.036 232 Y CA -0.340 57.622 58.100 -0.229 0.000 1.125 232 Y CB 1.745 39.927 38.460 -0.463 0.000 1.194 232 Y HN 0.563 nan 8.280 nan 0.000 0.469 233 Q N 3.610 123.447 119.800 0.061 0.000 2.323 233 Q HA 0.613 4.954 4.340 0.001 0.000 0.271 233 Q C -1.327 174.686 176.000 0.023 0.000 1.048 233 Q CA -0.690 55.131 55.803 0.029 0.000 0.792 233 Q CB 2.941 31.700 28.738 0.034 0.000 1.280 233 Q HN 0.613 nan 8.270 nan 0.000 0.441 234 I N 2.341 122.936 120.570 0.042 0.000 2.355 234 I HA 0.337 4.507 4.170 0.001 0.000 0.288 234 I C -0.587 175.545 176.117 0.023 0.000 0.999 234 I CA -0.975 60.364 61.300 0.066 0.000 1.163 234 I CB 1.651 39.756 38.000 0.174 0.000 1.316 234 I HN 0.251 nan 8.210 nan 0.000 0.454 235 V N 5.752 125.684 119.914 0.030 0.000 2.407 235 V HA 0.523 4.643 4.120 0.001 0.000 0.278 235 V C 0.472 176.580 176.094 0.024 0.000 1.037 235 V CA -0.507 61.769 62.300 -0.040 0.000 0.900 235 V CB 1.430 33.208 31.823 -0.075 0.000 0.983 235 V HN 0.821 nan 8.190 nan 0.000 0.459 236 A N 7.645 130.413 122.820 -0.087 0.000 2.394 236 A HA 0.744 5.064 4.320 0.001 0.000 0.333 236 A C -2.664 174.784 177.584 -0.226 0.000 1.397 236 A CA -1.703 50.296 52.037 -0.063 0.000 0.884 236 A CB 0.397 19.369 19.000 -0.046 0.000 1.147 236 A HN 0.625 nan 8.150 nan 0.000 0.505 237 P HA 0.184 nan 4.420 nan 0.000 0.268 237 P C -0.054 177.310 177.300 0.107 0.000 1.204 237 P CA 0.136 63.203 63.100 -0.055 0.000 0.768 237 P CB 0.346 32.074 31.700 0.047 0.000 0.842 238 F N 1.252 121.146 119.950 -0.093 0.000 2.557 238 F HA 0.177 4.704 4.527 0.000 0.000 0.278 238 F C 0.691 176.519 175.800 0.047 0.000 1.051 238 F CA 0.310 58.195 58.000 -0.192 0.000 1.357 238 F CB 0.053 38.580 39.000 -0.788 0.000 1.104 238 F HN -0.020 nan 8.300 nan 0.000 0.654 239 V N 0.900 120.901 119.914 0.144 0.000 2.577 239 V HA 0.510 4.630 4.120 0.001 0.000 0.303 239 V C -0.069 175.954 176.094 -0.118 0.000 1.042 239 V CA -0.628 61.685 62.300 0.022 0.000 0.872 239 V CB 1.632 33.302 31.823 -0.256 0.000 0.998 239 V HN 0.267 nan 8.190 nan 0.000 0.423 240 T N 1.268 115.769 114.554 -0.089 0.000 2.883 240 T HA 0.716 5.066 4.350 0.001 0.000 0.284 240 T C 1.263 175.889 174.700 -0.125 0.000 1.041 240 T CA 0.044 62.078 62.100 -0.110 0.000 1.007 240 T CB 1.949 70.785 68.868 -0.053 0.000 1.220 240 T HN 0.750 nan 8.240 nan 0.000 0.552 241 A N 0.395 123.160 122.820 -0.092 0.000 1.978 241 A HA -0.008 4.312 4.320 0.001 0.000 0.220 241 A C 2.308 179.876 177.584 -0.025 0.000 1.170 241 A CA 2.385 54.384 52.037 -0.063 0.000 0.636 241 A CB -1.889 17.090 19.000 -0.035 0.000 0.810 241 A HN 0.912 nan 8.150 nan 0.000 0.448 242 T N -0.171 114.373 114.554 -0.016 0.000 2.720 242 T HA -0.184 4.167 4.350 0.001 0.000 0.268 242 T C 2.044 176.766 174.700 0.037 0.000 1.037 242 T CA 2.073 64.177 62.100 0.007 0.000 1.144 242 T CB -0.204 68.661 68.868 -0.004 0.000 0.864 242 T HN 0.650 nan 8.240 nan 0.000 0.444 243 Q N 0.378 120.209 119.800 0.051 0.000 2.204 243 Q HA 0.410 4.751 4.340 0.001 0.000 0.198 243 Q C 2.488 178.617 176.000 0.215 0.000 0.946 243 Q CA 1.010 56.916 55.803 0.173 0.000 0.859 243 Q CB -0.468 28.444 28.738 0.289 0.000 0.946 243 Q HN 0.484 nan 8.270 nan 0.000 0.474 244 A N 0.309 123.127 122.820 -0.003 0.000 1.898 244 A HA -0.204 4.117 4.320 0.001 0.000 0.216 244 A C 0.814 178.459 177.584 0.101 0.000 1.181 244 A CA 1.277 53.277 52.037 -0.063 0.000 0.620 244 A CB -0.240 18.518 19.000 -0.403 0.000 0.819 244 A HN 0.419 nan 8.150 nan 0.000 0.442 245 Q N -1.359 118.478 119.800 0.062 0.000 1.802 245 Q HA -0.295 4.045 4.340 0.001 0.000 0.387 245 Q C 0.802 176.850 176.000 0.080 0.000 0.822 245 Q CA 1.454 57.301 55.803 0.073 0.000 0.840 245 Q CB -1.274 27.520 28.738 0.094 0.000 3.553 245 Q HN 0.836 nan 8.270 nan 0.000 0.735 246 D N 0.429 120.884 120.400 0.093 0.000 2.350 246 D HA -0.106 4.534 4.640 0.001 0.000 0.216 246 D C 1.538 177.909 176.300 0.118 0.000 0.968 246 D CA 1.752 55.806 54.000 0.090 0.000 0.894 246 D CB -0.471 40.374 40.800 0.074 0.000 0.909 246 D HN 0.663 nan 8.370 nan 0.000 0.520 247 T N -1.953 112.703 114.554 0.170 0.000 3.035 247 T HA -0.187 4.163 4.350 0.001 0.000 0.268 247 T C 0.976 175.841 174.700 0.276 0.000 1.109 247 T CA 0.549 62.789 62.100 0.234 0.000 1.119 247 T CB -0.609 68.470 68.868 0.352 0.000 0.900 247 T HN 0.135 nan 8.240 nan 0.000 0.503 248 N N 1.327 120.139 118.700 0.187 0.000 2.681 248 N HA -0.178 4.562 4.740 0.001 0.000 0.259 248 N C -0.663 174.977 175.510 0.217 0.000 1.066 248 N CA 1.004 54.140 53.050 0.144 0.000 0.717 248 N CB -1.992 36.573 38.487 0.129 0.000 0.885 248 N HN 0.972 nan 8.380 nan 0.000 0.547 249 Y N -2.482 117.809 120.300 -0.016 0.000 2.670 249 Y HA 0.779 5.329 4.550 0.001 0.000 0.334 249 Y C -0.482 175.366 175.900 -0.086 0.000 1.185 249 Y CA -0.447 57.624 58.100 -0.049 0.000 1.053 249 Y CB 0.553 38.975 38.460 -0.062 0.000 1.298 249 Y HN 0.187 nan 8.280 nan 0.000 0.459 250 T N 0.582 115.061 114.554 -0.125 0.000 2.906 250 T HA 0.768 5.118 4.350 0.001 0.000 0.295 250 T C -1.843 172.803 174.700 -0.089 0.000 1.075 250 T CA -0.674 61.294 62.100 -0.219 0.000 1.005 250 T CB 2.070 70.868 68.868 -0.117 0.000 1.136 250 T HN 1.038 nan 8.240 nan 0.000 0.498 251 L N 1.546 122.707 121.223 -0.102 0.000 2.455 251 L HA 0.834 5.174 4.340 0.001 0.000 0.264 251 L C -0.815 175.965 176.870 -0.149 0.000 0.968 251 L CA 0.214 55.018 54.840 -0.061 0.000 0.827 251 L CB 2.091 44.193 42.059 0.072 0.000 1.317 251 L HN 1.336 nan 8.230 nan 0.000 0.407 252 S N 0.555 116.087 115.700 -0.281 0.000 2.636 252 S HA 0.750 5.220 4.470 0.001 0.000 0.266 252 S C -0.783 173.408 174.600 -0.682 0.000 1.147 252 S CA -0.259 57.546 58.200 -0.657 0.000 0.815 252 S CB 1.200 64.182 63.200 -0.364 0.000 1.119 252 S HN 0.913 nan 8.310 nan 0.000 0.470 253 T N -0.610 113.466 114.554 -0.798 0.000 2.929 253 T HA 0.788 5.138 4.350 0.001 0.000 0.284 253 T C -0.364 174.153 174.700 -0.305 0.000 1.014 253 T CA -0.780 61.068 62.100 -0.420 0.000 1.051 253 T CB 0.528 69.244 68.868 -0.253 0.000 1.028 253 T HN 0.675 nan 8.240 nan 0.000 0.485 254 I N 1.911 122.317 120.570 -0.274 0.000 2.447 254 I HA 0.358 4.528 4.170 0.001 0.000 0.287 254 I C -0.125 175.850 176.117 -0.235 0.000 1.023 254 I CA -0.790 60.346 61.300 -0.274 0.000 1.083 254 I CB 2.152 39.903 38.000 -0.416 0.000 1.245 254 I HN 0.638 nan 8.210 nan 0.000 0.434 255 S N 7.182 122.781 115.700 -0.167 0.000 2.525 255 S HA 0.755 5.226 4.470 0.001 0.000 0.290 255 S C -0.399 174.091 174.600 -0.184 0.000 1.152 255 S CA -0.655 57.391 58.200 -0.257 0.000 1.072 255 S CB 1.521 64.645 63.200 -0.128 0.000 1.027 255 S HN 0.456 nan 8.310 nan 0.000 0.500 256 M N 2.162 121.600 119.600 -0.270 0.000 2.446 256 M HA 0.396 4.876 4.480 0.001 0.000 0.294 256 M C -0.057 176.230 176.300 -0.021 0.000 1.158 256 M CA -0.583 54.660 55.300 -0.096 0.000 0.899 256 M CB 2.371 34.941 32.600 -0.049 0.000 1.687 256 M HN 0.711 nan 8.290 nan 0.000 0.455 257 S N 0.300 115.923 115.700 -0.129 0.000 2.694 257 S HA 0.660 5.130 4.470 0.001 0.000 0.278 257 S C 0.270 174.938 174.600 0.114 0.000 1.152 257 S CA -0.502 57.631 58.200 -0.111 0.000 1.010 257 S CB 0.940 63.741 63.200 -0.665 0.000 1.104 257 S HN 0.764 nan 8.310 nan 0.000 0.547 258 T N -1.024 113.694 114.554 0.273 0.000 2.766 258 T HA 0.380 4.730 4.350 0.001 0.000 0.295 258 T C 0.025 174.767 174.700 0.070 0.000 1.024 258 T CA -0.532 61.697 62.100 0.215 0.000 1.018 258 T CB -0.105 68.936 68.868 0.288 0.000 1.002 258 T HN 0.610 nan 8.240 nan 0.000 0.532 259 T N 3.862 118.382 114.554 -0.056 0.000 2.728 259 T HA 0.464 4.815 4.350 0.001 0.000 0.296 259 T C -1.863 172.617 174.700 -0.366 0.000 0.940 259 T CA -0.730 61.237 62.100 -0.221 0.000 1.013 259 T CB 0.718 69.457 68.868 -0.216 0.000 0.912 259 T HN 0.607 nan 8.240 nan 0.000 0.484 260 P HA 0.318 nan 4.420 nan 0.000 0.284 260 P C -0.070 176.888 177.300 -0.570 0.000 1.292 260 P CA -0.677 61.886 63.100 -0.895 0.000 0.800 260 P CB 0.677 31.173 31.700 -2.007 0.000 1.188 261 S N -0.116 115.286 115.700 -0.496 0.000 2.593 261 S HA 0.084 4.554 4.470 0.001 0.000 0.300 261 S C 1.010 175.439 174.600 -0.286 0.000 1.267 261 S CA 1.467 59.483 58.200 -0.306 0.000 1.065 261 S CB -1.288 61.775 63.200 -0.227 0.000 0.807 261 S HN 0.943 nan 8.310 nan 0.000 0.499 262 T N 0.069 114.496 114.554 -0.212 0.000 7.776 262 T HA -0.212 4.139 4.350 0.001 0.000 0.302 262 T C 0.068 174.656 174.700 -0.186 0.000 2.093 262 T CA 0.951 62.945 62.100 -0.177 0.000 3.360 262 T CB -2.379 66.397 68.868 -0.153 0.000 1.793 262 T HN 0.675 nan 8.240 nan 0.000 1.076 263 V N 2.390 122.165 119.914 -0.232 0.000 2.465 263 V HA 0.601 4.722 4.120 0.001 0.000 0.279 263 V C 0.792 176.769 176.094 -0.194 0.000 1.045 263 V CA -0.124 62.051 62.300 -0.208 0.000 0.938 263 V CB 1.616 33.286 31.823 -0.254 0.000 0.986 263 V HN 0.564 nan 8.190 nan 0.000 0.467 264 T N 4.087 118.544 114.554 -0.162 0.000 2.829 264 T HA 0.388 4.738 4.350 0.001 0.000 0.282 264 T C -0.025 174.546 174.700 -0.216 0.000 0.990 264 T CA -0.371 61.617 62.100 -0.187 0.000 1.028 264 T CB 1.574 70.339 68.868 -0.172 0.000 0.951 264 T HN 0.372 nan 8.240 nan 0.000 0.460 265 V N 7.237 126.997 119.914 -0.257 0.000 2.493 265 V HA 0.138 4.258 4.120 0.001 0.000 0.292 265 V C -1.376 174.497 176.094 -0.368 0.000 1.016 265 V CA -1.033 61.093 62.300 -0.291 0.000 1.097 265 V CB -0.213 31.457 31.823 -0.255 0.000 0.947 265 V HN 0.740 nan 8.190 nan 0.000 0.479 266 P HA 0.247 nan 4.420 nan 0.000 0.276 266 P C -0.394 176.410 177.300 -0.826 0.000 1.244 266 P CA -0.335 62.273 63.100 -0.819 0.000 0.801 266 P CB 0.892 31.715 31.700 -1.462 0.000 1.006 267 T N 1.905 115.990 114.554 -0.783 0.000 2.829 267 T HA 0.375 4.725 4.350 0.001 0.000 0.282 267 T C -0.680 173.516 174.700 -0.841 0.000 0.990 267 T CA 0.041 61.775 62.100 -0.609 0.000 1.028 267 T CB 0.328 68.984 68.868 -0.354 0.000 0.951 267 T HN 0.348 nan 8.240 nan 0.000 0.460 268 W N 1.056 122.004 121.300 -0.587 0.000 2.719 268 W HA 0.671 5.331 4.660 0.000 0.000 0.352 268 W C 0.230 176.435 176.519 -0.524 0.000 1.085 268 W CA -0.727 56.210 57.345 -0.680 0.000 1.187 268 W CB 1.675 30.576 29.460 -0.930 0.000 1.417 268 W HN 0.503 nan 8.180 nan 0.000 0.557 269 S N 1.801 117.339 115.700 -0.270 0.000 2.592 269 S HA 0.705 5.175 4.470 0.001 0.000 0.275 269 S C -1.718 172.651 174.600 -0.385 0.000 1.169 269 S CA -0.613 57.528 58.200 -0.099 0.000 0.958 269 S CB 0.089 63.241 63.200 -0.079 0.000 1.095 269 S HN 0.280 nan 8.310 nan 0.000 0.471 270 F N 3.777 123.888 119.950 0.269 0.000 2.588 270 F HA 0.525 5.053 4.527 0.000 0.000 0.314 270 F C -1.721 174.165 175.800 0.144 0.000 1.069 270 F CA -1.833 56.286 58.000 0.199 0.000 0.931 270 F CB 1.738 40.871 39.000 0.221 0.000 1.260 270 F HN 0.318 nan 8.300 nan 0.000 0.465 271 P HA 0.052 nan 4.420 nan 0.000 0.219 271 P C 0.499 177.902 177.300 0.171 0.000 1.150 271 P CA 0.816 64.028 63.100 0.187 0.000 0.814 271 P CB 0.157 31.952 31.700 0.159 0.000 0.787 272 G N -0.367 108.549 108.800 0.193 0.000 2.425 272 G HA2 0.509 4.470 3.960 0.001 0.000 0.302 272 G HA3 0.509 4.470 3.960 0.001 0.000 0.302 272 G C -0.333 174.638 174.900 0.119 0.000 1.159 272 G CA -0.123 45.066 45.100 0.148 0.000 0.865 272 G HN 0.280 nan 8.290 nan 0.000 0.515 273 A N -0.477 122.390 122.820 0.079 0.000 2.507 273 A HA 0.488 4.808 4.320 0.001 0.000 0.235 273 A C 0.831 178.456 177.584 0.067 0.000 1.070 273 A CA 0.588 52.611 52.037 -0.024 0.000 0.768 273 A CB -0.494 18.503 19.000 -0.005 0.000 1.011 273 A HN 2.026 nan 8.150 nan 0.000 0.502 274 C N -0.993 118.212 119.300 -0.158 0.000 3.241 274 C HA 1.001 5.461 4.460 0.001 0.000 0.312 274 C C -0.225 174.571 174.990 -0.324 0.000 1.350 274 C CA -0.053 58.826 59.018 -0.232 0.000 1.415 274 C CB 0.929 28.485 27.740 -0.306 0.000 1.770 274 C HN 2.211 nan 8.230 nan 0.000 0.466 275 A N 0.777 123.324 122.820 -0.454 0.000 2.612 275 A HA 0.984 5.304 4.320 0.001 0.000 0.293 275 A C -1.214 176.174 177.584 -0.326 0.000 1.075 275 A CA -0.423 51.411 52.037 -0.339 0.000 0.680 275 A CB 1.207 20.189 19.000 -0.031 0.000 1.279 275 A HN 2.203 nan 8.150 nan 0.000 0.411 276 F N -0.964 118.814 119.950 -0.287 0.000 2.613 276 F HA 0.804 5.332 4.527 0.001 0.000 0.310 276 F C -0.737 174.927 175.800 -0.227 0.000 1.085 276 F CA -0.722 57.134 58.000 -0.239 0.000 0.945 276 F CB 1.878 40.800 39.000 -0.130 0.000 1.298 276 F HN 0.656 nan 8.300 nan 0.000 0.455 277 Q N 2.646 122.441 119.800 -0.009 0.000 2.333 277 Q HA 0.580 4.920 4.340 0.001 0.000 0.268 277 Q C -1.538 174.456 176.000 -0.009 0.000 1.007 277 Q CA -0.949 54.786 55.803 -0.113 0.000 0.810 277 Q CB 2.280 30.903 28.738 -0.192 0.000 1.264 277 Q HN 0.819 nan 8.270 nan 0.000 0.452 278 V N 4.746 124.660 119.914 0.000 0.000 2.585 278 V HA -0.061 4.059 4.120 0.001 0.000 0.296 278 V C 0.739 176.805 176.094 -0.047 0.000 1.035 278 V CA 0.339 62.644 62.300 0.007 0.000 1.084 278 V CB 1.237 33.065 31.823 0.008 0.000 0.953 278 V HN 0.886 nan 8.190 nan 0.000 0.483 279 Q N 2.684 122.486 119.800 0.003 0.000 2.387 279 Q HA 0.256 4.596 4.340 0.001 0.000 0.208 279 Q C 0.649 176.694 176.000 0.076 0.000 0.935 279 Q CA 0.620 56.459 55.803 0.060 0.000 0.891 279 Q CB 0.721 29.553 28.738 0.157 0.000 1.007 279 Q HN 0.863 nan 8.270 nan 0.000 0.548 280 E N -1.114 119.137 120.200 0.084 0.000 2.331 280 E HA 0.472 4.823 4.350 0.001 0.000 0.275 280 E C -0.607 176.051 176.600 0.095 0.000 0.895 280 E CA 0.016 56.489 56.400 0.122 0.000 0.753 280 E CB 1.656 31.489 29.700 0.222 0.000 1.216 280 E HN 0.228 nan 8.360 nan 0.000 0.434 281 G N 2.639 111.501 108.800 0.103 0.000 2.548 281 G HA2 -0.151 3.809 3.960 0.001 0.000 0.208 281 G HA3 -0.151 3.809 3.960 0.001 0.000 0.208 281 G C -1.129 173.797 174.900 0.043 0.000 1.308 281 G CA -0.582 44.570 45.100 0.086 0.000 0.924 281 G HN 0.554 nan 8.290 nan 0.000 0.540 282 R N -0.968 119.547 120.500 0.024 0.000 2.510 282 R HA 0.580 4.921 4.340 0.001 0.000 0.294 282 R C -1.157 175.127 176.300 -0.027 0.000 1.056 282 R CA -0.726 55.374 56.100 0.002 0.000 0.918 282 R CB 2.390 32.691 30.300 0.001 0.000 1.187 282 R HN 0.512 nan 8.270 nan 0.000 0.437 283 V N 3.623 123.519 119.914 -0.030 0.000 2.487 283 V HA 0.364 4.485 4.120 0.001 0.000 0.298 283 V C -0.103 175.935 176.094 -0.093 0.000 1.028 283 V CA -0.901 61.365 62.300 -0.056 0.000 0.860 283 V CB 2.265 34.092 31.823 0.006 0.000 0.991 283 V HN 0.435 nan 8.190 nan 0.000 0.427 284 V N 5.409 125.134 119.914 -0.315 0.000 2.439 284 V HA 0.514 4.634 4.120 0.001 0.000 0.282 284 V C -0.064 175.957 176.094 -0.121 0.000 1.039 284 V CA -0.397 61.697 62.300 -0.343 0.000 0.913 284 V CB 1.746 33.088 31.823 -0.801 0.000 0.983 284 V HN 0.604 nan 8.190 nan 0.000 0.460 285 V N 5.247 125.194 119.914 0.055 0.000 2.680 285 V HA 0.593 4.713 4.120 0.001 0.000 0.309 285 V C -0.632 175.562 176.094 0.166 0.000 1.052 285 V CA -0.307 62.119 62.300 0.209 0.000 0.908 285 V CB 1.948 33.919 31.823 0.246 0.000 1.001 285 V HN 0.998 nan 8.190 nan 0.000 0.431 286 Q N 5.505 125.446 119.800 0.235 0.000 2.290 286 Q HA 0.623 4.963 4.340 0.001 0.000 0.269 286 Q C -1.852 174.300 176.000 0.254 0.000 1.016 286 Q CA -0.495 55.432 55.803 0.206 0.000 0.754 286 Q CB 1.830 30.679 28.738 0.186 0.000 1.247 286 Q HN 0.788 nan 8.270 nan 0.000 0.451 287 I N 3.480 124.182 120.570 0.221 0.000 2.498 287 I HA 0.568 4.738 4.170 0.001 0.000 0.290 287 I C 0.850 177.135 176.117 0.280 0.000 1.032 287 I CA -0.399 61.040 61.300 0.231 0.000 1.073 287 I CB 1.795 39.845 38.000 0.085 0.000 1.251 287 I HN 0.948 nan 8.210 nan 0.000 0.426 288 G N 5.373 114.327 108.800 0.256 0.000 2.596 288 G HA2 -0.348 3.613 3.960 0.001 0.000 0.295 288 G HA3 -0.348 3.613 3.960 0.001 0.000 0.295 288 G C 0.282 175.296 174.900 0.191 0.000 1.240 288 G CA 0.772 46.015 45.100 0.238 0.000 0.985 288 G HN 0.894 nan 8.290 nan 0.000 0.555 289 D N -0.250 120.230 120.400 0.133 0.000 2.342 289 D HA 0.315 4.956 4.640 0.001 0.000 0.221 289 D C 0.452 176.740 176.300 -0.020 0.000 1.101 289 D CA -0.093 53.916 54.000 0.017 0.000 0.837 289 D CB -0.228 40.533 40.800 -0.065 0.000 0.938 289 D HN 0.498 nan 8.370 nan 0.000 0.508 290 Y N 1.247 121.587 120.300 0.066 0.000 2.300 290 Y HA 0.482 5.032 4.550 0.001 0.000 0.328 290 Y C 1.215 177.152 175.900 0.061 0.000 1.270 290 Y CA -1.097 57.041 58.100 0.064 0.000 1.352 290 Y CB 0.755 39.257 38.460 0.071 0.000 1.286 290 Y HN -0.012 nan 8.280 nan 0.000 0.536 291 A N 1.706 124.658 122.820 0.221 0.000 2.462 291 A HA 0.516 4.836 4.320 0.001 0.000 0.243 291 A C 0.204 177.875 177.584 0.144 0.000 1.076 291 A CA -0.212 51.913 52.037 0.146 0.000 0.773 291 A CB -0.472 18.595 19.000 0.112 0.000 1.010 291 A HN 0.884 nan 8.150 nan 0.000 0.493 292 A N 2.120 125.011 122.820 0.118 0.000 2.483 292 A HA 0.522 4.843 4.320 0.001 0.000 0.238 292 A C 0.548 178.178 177.584 0.076 0.000 1.070 292 A CA 0.657 52.757 52.037 0.106 0.000 0.770 292 A CB -0.136 18.932 19.000 0.113 0.000 1.008 292 A HN 0.959 nan 8.150 nan 0.000 0.497 293 T N 1.470 116.054 114.554 0.051 0.000 2.952 293 T HA 0.381 4.731 4.350 0.001 0.000 0.305 293 T C -0.710 173.989 174.700 -0.002 0.000 1.064 293 T CA -0.496 61.620 62.100 0.027 0.000 1.008 293 T CB 1.436 70.317 68.868 0.021 0.000 1.078 293 T HN 0.748 nan 8.240 nan 0.000 0.459 294 E N 2.509 122.705 120.200 -0.008 0.000 2.200 294 E HA 0.478 4.828 4.350 0.001 0.000 0.283 294 E C -1.137 175.454 176.600 -0.014 0.000 1.015 294 E CA -0.629 55.755 56.400 -0.027 0.000 0.819 294 E CB 0.561 30.248 29.700 -0.022 0.000 1.081 294 E HN 0.289 nan 8.360 nan 0.000 0.397 295 L N 3.380 124.596 121.223 -0.010 0.000 2.325 295 L HA 0.575 4.915 4.340 0.001 0.000 0.278 295 L C 0.593 177.460 176.870 -0.005 0.000 1.023 295 L CA -0.061 54.773 54.840 -0.010 0.000 0.811 295 L CB 1.922 43.982 42.059 0.002 0.000 1.249 295 L HN 0.667 nan 8.230 nan 0.000 0.431 296 G N -0.185 108.606 108.800 -0.015 0.000 3.107 296 G HA2 0.525 4.486 3.960 0.001 0.000 0.232 296 G HA3 0.525 4.486 3.960 0.001 0.000 0.232 296 G C -0.875 173.999 174.900 -0.043 0.000 1.339 296 G CA -0.462 44.634 45.100 -0.007 0.000 1.033 296 G HN 0.604 nan 8.290 nan 0.000 0.567 297 S N -0.931 114.750 115.700 -0.032 0.000 2.546 297 S HA 0.379 4.850 4.470 0.001 0.000 0.290 297 S C 1.434 175.837 174.600 -0.328 0.000 1.290 297 S CA 0.644 58.781 58.200 -0.105 0.000 1.069 297 S CB 0.692 63.877 63.200 -0.026 0.000 0.846 297 S HN 2.439 nan 8.310 nan 0.000 0.495 298 G N 1.924 110.417 108.800 -0.512 0.000 2.212 298 G HA2 -0.238 3.723 3.960 0.001 0.000 0.266 298 G HA3 -0.238 3.723 3.960 0.001 0.000 0.266 298 G C -0.279 174.249 174.900 -0.619 0.000 0.978 298 G CA 0.233 44.741 45.100 -0.987 0.000 0.632 298 G HN 0.770 nan 8.290 nan 0.000 0.537 299 D N 0.108 120.301 120.400 -0.345 0.000 2.372 299 D HA 0.488 5.128 4.640 0.001 0.000 0.243 299 D C 0.459 176.560 176.300 -0.330 0.000 1.121 299 D CA 0.169 54.008 54.000 -0.269 0.000 0.898 299 D CB 1.798 42.509 40.800 -0.148 0.000 1.202 299 D HN 0.191 nan 8.370 nan 0.000 0.428 300 V N 0.935 120.628 119.914 -0.368 0.000 2.604 300 V HA 0.687 4.807 4.120 0.001 0.000 0.305 300 V C -0.038 175.778 176.094 -0.463 0.000 1.043 300 V CA -0.881 61.168 62.300 -0.419 0.000 0.888 300 V CB 1.727 33.325 31.823 -0.374 0.000 0.995 300 V HN 0.679 nan 8.190 nan 0.000 0.429 301 A N 4.288 126.667 122.820 -0.735 0.000 2.342 301 A HA 0.878 5.198 4.320 0.001 0.000 0.323 301 A C -1.316 175.859 177.584 -0.682 0.000 1.125 301 A CA -0.418 51.158 52.037 -0.768 0.000 0.785 301 A CB 1.107 19.452 19.000 -1.091 0.000 1.221 301 A HN 0.820 nan 8.150 nan 0.000 0.463 302 F N 2.568 122.031 119.950 -0.811 0.000 2.507 302 F HA 0.752 5.279 4.527 0.000 0.000 0.325 302 F C -1.229 174.273 175.800 -0.497 0.000 1.116 302 F CA -1.012 56.566 58.000 -0.703 0.000 0.930 302 F CB 1.383 39.753 39.000 -1.050 0.000 1.146 302 F HN 0.353 nan 8.300 nan 0.000 0.447 303 I N 8.099 127.905 120.570 -1.274 0.000 2.411 303 I HA 0.388 4.559 4.170 0.001 0.000 0.284 303 I C -2.374 173.144 176.117 -0.998 0.000 1.012 303 I CA -2.212 58.543 61.300 -0.909 0.000 1.119 303 I CB 1.495 39.025 38.000 -0.784 0.000 1.261 303 I HN 0.423 nan 8.210 nan 0.000 0.448 304 P HA 0.088 nan 4.420 nan 0.000 0.267 304 P C 0.383 177.614 177.300 -0.114 0.000 1.200 304 P CA -0.222 62.718 63.100 -0.267 0.000 0.772 304 P CB 0.504 32.219 31.700 0.026 0.000 0.855 305 G N 1.307 110.095 108.800 -0.019 0.000 2.353 305 G HA2 0.297 4.257 3.960 0.001 0.000 0.239 305 G HA3 0.297 4.257 3.960 0.001 0.000 0.239 305 G C 1.066 176.024 174.900 0.097 0.000 1.295 305 G CA 0.321 45.463 45.100 0.070 0.000 0.884 305 G HN 0.882 nan 8.290 nan 0.000 0.537 306 G N 0.180 109.062 108.800 0.135 0.000 2.176 306 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 306 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 306 G C 0.319 175.292 174.900 0.121 0.000 0.979 306 G CA 0.345 45.516 45.100 0.118 0.000 0.641 306 G HN 1.275 nan 8.290 nan 0.000 0.530 307 V N 1.574 121.574 119.914 0.144 0.000 2.439 307 V HA 0.396 4.516 4.120 0.001 0.000 0.282 307 V C 0.694 176.943 176.094 0.257 0.000 1.039 307 V CA -0.751 61.645 62.300 0.160 0.000 0.913 307 V CB 1.629 33.529 31.823 0.129 0.000 0.983 307 V HN 0.389 nan 8.190 nan 0.000 0.460 308 E N 4.317 124.641 120.200 0.205 0.000 2.373 308 E HA 0.427 4.777 4.350 0.001 0.000 0.267 308 E C -0.923 175.888 176.600 0.351 0.000 1.032 308 E CA 0.094 56.618 56.400 0.207 0.000 0.889 308 E CB 0.866 30.612 29.700 0.076 0.000 0.984 308 E HN 0.563 nan 8.360 nan 0.000 0.425 309 F N -0.597 119.450 119.950 0.162 0.000 2.645 309 F HA 0.644 5.171 4.527 0.000 0.000 0.310 309 F C -1.275 174.684 175.800 0.266 0.000 1.102 309 F CA -1.282 56.842 58.000 0.208 0.000 0.952 309 F CB 1.318 40.458 39.000 0.234 0.000 1.326 309 F HN 0.095 nan 8.300 nan 0.000 0.456 310 K N 1.687 122.282 120.400 0.325 0.000 2.464 310 K HA 0.595 4.916 4.320 0.001 0.000 0.253 310 K C -1.982 174.858 176.600 0.401 0.000 0.933 310 K CA -0.895 55.510 56.287 0.197 0.000 0.801 310 K CB 2.792 35.337 32.500 0.075 0.000 1.271 310 K HN 0.790 nan 8.250 nan 0.000 0.430 311 Y N -0.173 120.292 120.300 0.275 0.000 2.562 311 Y HA 0.726 5.276 4.550 0.000 0.000 0.345 311 Y C -1.336 174.681 175.900 0.195 0.000 1.045 311 Y CA -1.377 56.838 58.100 0.193 0.000 1.028 311 Y CB 1.170 39.718 38.460 0.147 0.000 1.297 311 Y HN 0.655 nan 8.280 nan 0.000 0.463 312 Y N -0.802 119.541 120.300 0.070 0.000 2.656 312 Y HA 0.702 5.253 4.550 0.000 0.000 0.334 312 Y C -1.411 174.526 175.900 0.062 0.000 1.179 312 Y CA -1.477 56.607 58.100 -0.026 0.000 1.050 312 Y CB 1.291 39.697 38.460 -0.090 0.000 1.308 312 Y HN 0.787 nan 8.280 nan 0.000 0.456 313 S N 0.958 116.774 115.700 0.194 0.000 2.457 313 S HA 0.246 4.716 4.470 0.001 0.000 0.289 313 S C 0.498 175.194 174.600 0.161 0.000 1.163 313 S CA -0.264 57.992 58.200 0.094 0.000 1.078 313 S CB 1.160 64.409 63.200 0.081 0.000 0.987 313 S HN 0.845 nan 8.310 nan 0.000 0.482 314 E N 4.585 124.818 120.200 0.054 0.000 2.170 314 E HA 0.283 4.633 4.350 0.001 0.000 0.191 314 E C 0.700 177.280 176.600 -0.034 0.000 0.981 314 E CA 0.658 57.096 56.400 0.065 0.000 0.830 314 E CB -0.020 29.696 29.700 0.027 0.000 0.775 314 E HN 0.758 nan 8.360 nan 0.000 0.470 315 A N -0.333 122.480 122.820 -0.011 0.000 2.386 315 A HA 0.134 4.454 4.320 0.001 0.000 0.248 315 A C 0.040 177.664 177.584 0.066 0.000 1.082 315 A CA -0.262 51.767 52.037 -0.014 0.000 0.789 315 A CB -0.077 18.970 19.000 0.078 0.000 1.025 315 A HN 0.331 nan 8.150 nan 0.000 0.490 316 Y N -0.005 120.429 120.300 0.222 0.000 2.333 316 Y HA 0.014 4.564 4.550 0.001 0.000 0.290 316 Y C 0.471 176.634 175.900 0.439 0.000 1.144 316 Y CA 1.670 59.946 58.100 0.293 0.000 1.228 316 Y CB -0.260 38.350 38.460 0.251 0.000 0.985 316 Y HN 0.523 nan 8.280 nan 0.000 0.542 317 F N -0.686 119.469 119.950 0.341 0.000 2.588 317 F HA 0.588 5.115 4.527 0.000 0.000 0.318 317 F C -0.786 175.131 175.800 0.194 0.000 1.155 317 F CA -0.959 57.230 58.000 0.315 0.000 0.967 317 F CB 1.205 40.344 39.000 0.233 0.000 1.236 317 F HN -0.404 nan 8.300 nan 0.000 0.455 318 S N 4.977 120.466 115.700 -0.351 0.000 2.599 318 S HA 0.640 5.110 4.470 0.001 0.000 0.287 318 S C -1.564 172.717 174.600 -0.532 0.000 1.105 318 S CA -0.952 57.090 58.200 -0.263 0.000 0.899 318 S CB 2.215 65.346 63.200 -0.116 0.000 1.100 318 S HN 0.664 nan 8.310 nan 0.000 0.482 319 K N 1.601 121.854 120.400 -0.244 0.000 2.482 319 K HA 0.670 4.990 4.320 0.001 0.000 0.251 319 K C -1.384 175.150 176.600 -0.110 0.000 0.936 319 K CA -0.666 55.510 56.287 -0.186 0.000 0.791 319 K CB 1.446 33.953 32.500 0.011 0.000 1.213 319 K HN 0.549 nan 8.250 nan 0.000 0.428 320 V N 1.454 121.266 119.914 -0.169 0.000 2.914 320 V HA 0.635 4.755 4.120 0.001 0.000 0.314 320 V C -1.167 174.836 176.094 -0.153 0.000 1.084 320 V CA -1.197 61.019 62.300 -0.140 0.000 0.963 320 V CB 1.630 33.310 31.823 -0.239 0.000 1.025 320 V HN 0.730 nan 8.190 nan 0.000 0.432 321 L N 3.718 124.852 121.223 -0.149 0.000 2.276 321 L HA 0.709 5.050 4.340 0.001 0.000 0.286 321 L C -0.870 175.932 176.870 -0.114 0.000 1.061 321 L CA -0.086 54.605 54.840 -0.249 0.000 0.807 321 L CB 0.853 42.648 42.059 -0.440 0.000 1.177 321 L HN 0.808 nan 8.230 nan 0.000 0.429 322 F N 5.670 125.437 119.950 -0.304 0.000 2.529 322 F HA 0.698 5.225 4.527 0.000 0.000 0.320 322 F C -1.367 174.256 175.800 -0.294 0.000 1.118 322 F CA -0.676 57.159 58.000 -0.275 0.000 0.915 322 F CB 1.801 40.600 39.000 -0.336 0.000 1.161 322 F HN 0.331 nan 8.300 nan 0.000 0.445 323 V N 5.147 124.317 119.914 -1.241 0.000 2.709 323 V HA 0.785 4.905 4.120 0.001 0.000 0.308 323 V C -1.487 173.838 176.094 -1.281 0.000 1.062 323 V CA -0.144 61.535 62.300 -1.035 0.000 0.901 323 V CB 2.022 33.276 31.823 -0.947 0.000 1.003 323 V HN 0.912 nan 8.190 nan 0.000 0.425 324 S N 4.190 119.473 115.700 -0.694 0.000 2.547 324 S HA 0.575 5.045 4.470 0.001 0.000 0.281 324 S C -0.676 173.911 174.600 -0.021 0.000 1.118 324 S CA -0.191 57.798 58.200 -0.353 0.000 0.947 324 S CB 1.861 64.957 63.200 -0.172 0.000 1.053 324 S HN 1.236 nan 8.310 nan 0.000 0.482 325 S N 3.234 119.025 115.700 0.152 0.000 2.545 325 S HA 0.716 5.186 4.470 0.001 0.000 0.275 325 S C 0.501 175.186 174.600 0.141 0.000 1.299 325 S CA 0.911 59.241 58.200 0.218 0.000 1.048 325 S CB -0.241 63.113 63.200 0.256 0.000 0.938 325 S HN 2.080 nan 8.310 nan 0.000 0.496 326 G N 2.791 111.672 108.800 0.134 0.000 2.555 326 G HA2 -0.131 3.829 3.960 0.001 0.000 0.686 326 G HA3 -0.131 3.829 3.960 0.001 0.000 0.686 326 G C 0.360 175.295 174.900 0.058 0.000 1.275 326 G CA -0.072 45.087 45.100 0.099 0.000 0.871 326 G HN 1.485 nan 8.290 nan 0.000 0.603 327 S N -1.462 114.266 115.700 0.046 0.000 2.524 327 S HA 0.258 4.728 4.470 0.001 0.000 0.216 327 S C 0.541 175.141 174.600 -0.000 0.000 0.987 327 S CA 1.214 59.420 58.200 0.011 0.000 0.909 327 S CB 0.456 63.665 63.200 0.016 0.000 0.781 327 S HN 0.571 nan 8.310 nan 0.000 0.521 328 D N 1.711 122.128 120.400 0.029 0.000 2.945 328 D HA 0.308 4.949 4.640 0.001 0.000 0.366 328 D C 0.511 176.802 176.300 -0.016 0.000 1.352 328 D CA -0.121 53.899 54.000 0.033 0.000 0.810 328 D CB 0.820 41.680 40.800 0.101 0.000 1.170 328 D HN 0.423 nan 8.370 nan 0.000 0.461 329 G N 0.405 109.089 108.800 -0.192 0.000 2.553 329 G HA2 0.155 4.115 3.960 0.001 0.000 0.278 329 G HA3 0.155 4.115 3.960 0.001 0.000 0.278 329 G C 1.198 175.514 174.900 -0.973 0.000 1.349 329 G CA -0.464 44.256 45.100 -0.633 0.000 1.037 329 G HN 0.201 nan 8.290 nan 0.000 0.508 330 L N 0.154 120.559 121.223 -1.363 0.000 2.021 330 L HA -0.166 4.174 4.340 0.001 0.000 0.215 330 L C 2.634 179.038 176.870 -0.778 0.000 1.074 330 L CA 3.117 57.280 54.840 -1.128 0.000 0.760 330 L CB -0.633 40.808 42.059 -1.031 0.000 0.889 330 L HN 0.725 nan 8.230 nan 0.000 0.433 331 D N -1.410 118.538 120.400 -0.753 0.000 2.097 331 D HA -0.293 4.347 4.640 0.001 0.000 0.195 331 D C 2.031 178.135 176.300 -0.327 0.000 0.989 331 D CA 1.566 55.242 54.000 -0.540 0.000 0.827 331 D CB -0.653 39.903 40.800 -0.406 0.000 0.966 331 D HN 0.479 nan 8.370 nan 0.000 0.456 332 Q N 0.648 120.295 119.800 -0.255 0.000 2.119 332 Q HA -0.129 4.212 4.340 0.001 0.000 0.201 332 Q C 1.928 177.837 176.000 -0.152 0.000 0.972 332 Q CA 1.387 57.076 55.803 -0.191 0.000 0.847 332 Q CB -0.592 28.065 28.738 -0.134 0.000 0.903 332 Q HN 0.363 nan 8.270 nan 0.000 0.433 333 N N -0.262 118.356 118.700 -0.137 0.000 2.084 333 N HA -0.148 4.592 4.740 0.001 0.000 0.190 333 N C 1.706 177.213 175.510 -0.004 0.000 1.030 333 N CA 1.440 54.493 53.050 0.005 0.000 0.849 333 N CB -0.158 38.421 38.487 0.153 0.000 1.012 333 N HN 0.364 nan 8.380 nan 0.000 0.423 334 L N 0.508 121.669 121.223 -0.103 0.000 2.046 334 L HA -0.133 4.207 4.340 0.001 0.000 0.208 334 L C 2.567 179.396 176.870 -0.069 0.000 1.077 334 L CA 0.726 55.535 54.840 -0.051 0.000 0.747 334 L CB -0.454 41.529 42.059 -0.126 0.000 0.896 334 L HN -0.014 nan 8.230 nan 0.000 0.432 335 V N 0.343 120.154 119.914 -0.172 0.000 2.295 335 V HA -0.324 3.796 4.120 0.001 0.000 0.246 335 V C 2.020 177.970 176.094 -0.239 0.000 1.049 335 V CA 2.344 64.453 62.300 -0.318 0.000 1.024 335 V CB -0.778 30.705 31.823 -0.567 0.000 0.648 335 V HN 0.531 nan 8.190 nan 0.000 0.447 336 N N 0.168 118.775 118.700 -0.154 0.000 2.223 336 N HA -0.117 4.623 4.740 0.001 0.000 0.185 336 N C 1.648 177.156 175.510 -0.004 0.000 1.016 336 N CA 1.074 54.082 53.050 -0.070 0.000 0.863 336 N CB -0.263 38.206 38.487 -0.030 0.000 0.983 336 N HN 0.543 nan 8.380 nan 0.000 0.429 337 G N -0.470 108.341 108.800 0.018 0.000 3.042 337 G HA2 0.263 4.224 3.960 0.001 0.000 0.212 337 G HA3 0.263 4.224 3.960 0.001 0.000 0.212 337 G C 0.412 175.332 174.900 0.034 0.000 1.166 337 G CA 0.003 45.126 45.100 0.039 0.000 0.767 337 G HN 0.298 nan 8.290 nan 0.000 0.546 338 G N -0.756 108.077 108.800 0.055 0.000 3.107 338 G HA2 0.638 4.598 3.960 0.001 0.000 0.232 338 G HA3 0.638 4.598 3.960 0.001 0.000 0.232 338 G C -1.205 173.803 174.900 0.180 0.000 1.339 338 G CA -0.475 44.683 45.100 0.098 0.000 1.033 338 G HN 0.043 nan 8.290 nan 0.000 0.567 339 E N -0.034 120.301 120.200 0.225 0.000 2.367 339 E HA 0.268 4.618 4.350 0.001 0.000 0.273 339 E C -0.842 175.859 176.600 0.169 0.000 0.903 339 E CA -0.607 55.929 56.400 0.226 0.000 0.764 339 E CB 2.378 32.159 29.700 0.135 0.000 1.252 339 E HN 0.552 nan 8.360 nan 0.000 0.446 340 E N 1.168 121.339 120.200 -0.049 0.000 2.437 340 E HA 0.024 4.375 4.350 0.001 0.000 0.263 340 E C -0.679 175.921 176.600 0.001 0.000 1.030 340 E CA 0.514 56.671 56.400 -0.405 0.000 0.934 340 E CB 0.971 30.448 29.700 -0.371 0.000 0.943 340 E HN 0.308 nan 8.360 nan 0.000 0.444 341 W N 1.653 122.789 121.300 -0.273 0.000 3.217 341 W HA 0.150 4.810 4.660 0.001 0.000 0.323 341 W C -0.338 176.105 176.519 -0.126 0.000 1.216 341 W CA -0.609 56.651 57.345 -0.142 0.000 1.194 341 W CB 1.751 31.160 29.460 -0.085 0.000 1.397 341 W HN 0.548 nan 8.180 nan 0.000 0.537 342 S N 1.882 117.120 115.700 -0.771 0.000 2.593 342 S HA 0.235 4.706 4.470 0.001 0.000 0.236 342 S C -0.183 174.050 174.600 -0.611 0.000 0.991 342 S CA -0.192 57.675 58.200 -0.556 0.000 0.963 342 S CB 0.504 63.439 63.200 -0.442 0.000 0.865 342 S HN 0.294 nan 8.310 nan 0.000 0.488 343 S N 0.578 115.783 115.700 -0.826 0.000 2.548 343 S HA 0.488 4.958 4.470 0.001 0.000 0.286 343 S C 0.846 175.442 174.600 -0.007 0.000 1.098 343 S CA -0.297 57.658 58.200 -0.407 0.000 0.930 343 S CB 1.739 64.685 63.200 -0.424 0.000 1.070 343 S HN 0.573 nan 8.310 nan 0.000 0.480 344 V N 1.587 121.484 119.914 -0.029 0.000 2.970 344 V HA 0.254 4.374 4.120 0.001 0.000 0.260 344 V C 0.727 176.904 176.094 0.138 0.000 1.100 344 V CA 0.747 63.094 62.300 0.079 0.000 1.122 344 V CB -0.621 31.191 31.823 -0.018 0.000 0.721 344 V HN 0.534 nan 8.190 nan 0.000 0.483 345 S N 1.126 116.856 115.700 0.049 0.000 2.578 345 S HA 0.736 5.206 4.470 0.001 0.000 0.283 345 S C -0.369 174.320 174.600 0.149 0.000 1.195 345 S CA -0.515 57.635 58.200 -0.082 0.000 1.050 345 S CB 1.139 64.197 63.200 -0.237 0.000 1.012 345 S HN 0.541 nan 8.310 nan 0.000 0.511 346 F N 0.533 120.556 119.950 0.123 0.000 2.380 346 F HA 0.710 5.238 4.527 0.000 0.000 0.319 346 F C -2.528 173.135 175.800 -0.227 0.000 1.113 346 F CA -3.086 54.810 58.000 -0.172 0.000 1.056 346 F CB -1.541 37.260 39.000 -0.332 0.000 1.289 346 F HN 0.242 nan 8.300 nan 0.000 0.515 347 P HA 0.141 nan 4.420 nan 0.000 0.268 347 P C -0.027 177.238 177.300 -0.059 0.000 1.208 347 P CA 0.171 63.176 63.100 -0.159 0.000 0.777 347 P CB 0.719 32.222 31.700 -0.329 0.000 0.875 348 A N 1.524 124.312 122.820 -0.053 0.000 2.169 348 A HA 0.017 4.338 4.320 0.001 0.000 0.212 348 A C 0.417 177.918 177.584 -0.140 0.000 1.153 348 A CA 0.921 52.905 52.037 -0.088 0.000 0.756 348 A CB -0.309 18.644 19.000 -0.079 0.000 0.813 348 A HN 0.492 nan 8.150 nan 0.000 0.471 349 D N -2.069 118.279 120.400 -0.086 0.000 2.457 349 D HA 0.367 5.007 4.640 0.001 0.000 0.240 349 D C -0.639 175.676 176.300 0.025 0.000 1.041 349 D CA -0.428 53.520 54.000 -0.086 0.000 0.861 349 D CB 0.893 41.704 40.800 0.018 0.000 1.394 349 D HN 0.374 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.391 121.300 0.151 0.000 2.388 350 W HA 0.000 4.660 4.660 0.001 0.000 0.303 350 W CA 0.000 57.370 57.345 0.041 0.000 1.226 350 W CB 0.000 29.419 29.460 -0.069 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535