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 2j7q_1_C DATA FIRST_RESID 2 DATA SEQUENCE KIVRASRDQS APVYGPRAGS QCXSNCFTFL HTCYLXGIDP VLDTTSLDAV DATA SEQUENCE LDSGARLDAI ADEKVKRQAL TDHPYRLGTE IPTVIETPAG ITGHALSRPF DATA SEQUENCE NGTAETQDLG GYKCLGILDF LTYARGKPLP VYIIVTVGVF TRGVIVARGA DATA SEQUENCE TYVFDPHTTD LSAEAAVYVC DDFTEAISAL SFFTEXIGDF YYDAVLVYFT DATA SEQUENCE RCRTTLISPS ELLVQIXDQY KDPDIDASVX S 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.297 56.287 0.017 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 I N 2.904 123.458 120.570 -0.026 0.000 2.533 3 I HA 0.412 4.659 4.170 0.129 0.000 0.290 3 I C -0.944 175.111 176.117 -0.104 0.000 1.056 3 I CA -1.248 59.979 61.300 -0.122 0.000 1.057 3 I CB 2.224 40.138 38.000 -0.144 0.000 1.240 3 I HN 0.254 nan 8.210 nan 0.000 0.423 4 V N 6.159 125.995 119.914 -0.130 0.000 2.444 4 V HA 0.518 4.716 4.120 0.129 0.000 0.294 4 V C -0.138 175.900 176.094 -0.093 0.000 1.022 4 V CA -0.677 61.585 62.300 -0.063 0.000 0.850 4 V CB 1.773 33.600 31.823 0.008 0.000 0.992 4 V HN 0.678 nan 8.190 nan 0.000 0.426 5 R N 2.342 122.806 120.500 -0.061 0.000 2.664 5 R HA 0.823 5.240 4.340 0.129 0.000 0.286 5 R C 0.143 176.447 176.300 0.007 0.000 0.967 5 R CA -0.439 55.627 56.100 -0.056 0.000 0.933 5 R CB 2.189 32.456 30.300 -0.055 0.000 1.146 5 R HN 0.842 nan 8.270 nan 0.000 0.468 6 A N 0.722 123.561 122.820 0.033 0.000 2.251 6 A HA 0.136 4.534 4.320 0.129 0.000 0.278 6 A C 0.977 178.597 177.584 0.060 0.000 1.206 6 A CA 0.026 52.108 52.037 0.075 0.000 0.822 6 A CB 0.216 19.288 19.000 0.119 0.000 1.187 6 A HN 0.831 nan 8.150 nan 0.000 0.504 7 S N -1.229 114.519 115.700 0.080 0.000 2.535 7 S HA 0.211 4.758 4.470 0.129 0.000 0.214 7 S C 0.604 175.249 174.600 0.074 0.000 0.980 7 S CA 0.215 58.453 58.200 0.064 0.000 0.907 7 S CB -0.268 62.967 63.200 0.058 0.000 0.790 7 S HN 0.893 nan 8.310 nan 0.000 0.510 8 R N 0.588 121.155 120.500 0.111 0.000 2.781 8 R HA 0.469 4.886 4.340 0.129 0.000 0.268 8 R C -1.891 174.497 176.300 0.147 0.000 1.047 8 R CA -0.826 55.351 56.100 0.129 0.000 0.925 8 R CB 0.262 30.658 30.300 0.160 0.000 1.246 8 R HN 0.229 nan 8.270 nan 0.000 0.456 9 D N -0.436 120.054 120.400 0.150 0.000 2.442 9 D HA 0.010 4.728 4.640 0.129 0.000 0.254 9 D C 0.443 176.864 176.300 0.202 0.000 1.069 9 D CA -0.657 53.420 54.000 0.129 0.000 1.017 9 D CB 1.567 42.417 40.800 0.084 0.000 1.172 9 D HN 0.709 nan 8.370 nan 0.000 0.561 10 Q N -0.362 119.504 119.800 0.110 0.000 2.364 10 Q HA -0.149 4.269 4.340 0.129 0.000 0.209 10 Q C 1.480 177.607 176.000 0.212 0.000 0.977 10 Q CA 1.555 57.395 55.803 0.061 0.000 0.885 10 Q CB -0.309 28.434 28.738 0.008 0.000 0.941 10 Q HN 0.441 nan 8.270 nan 0.000 0.464 11 S N 0.059 115.884 115.700 0.209 0.000 2.561 11 S HA 0.279 4.826 4.470 0.129 0.000 0.225 11 S C 0.968 175.691 174.600 0.205 0.000 0.977 11 S CA -0.086 58.231 58.200 0.195 0.000 0.926 11 S CB -0.100 63.195 63.200 0.159 0.000 0.769 11 S HN 0.507 nan 8.310 nan 0.000 0.533 12 A N 3.457 126.435 122.820 0.262 0.000 2.546 12 A HA 0.359 4.757 4.320 0.129 0.000 0.243 12 A C -0.555 177.073 177.584 0.074 0.000 1.063 12 A CA -0.998 51.121 52.037 0.137 0.000 0.757 12 A CB 0.031 19.077 19.000 0.077 0.000 0.991 12 A HN 0.388 nan 8.150 nan 0.000 0.503 13 P HA -0.116 nan 4.420 nan 0.000 0.225 13 P C 1.348 178.622 177.300 -0.042 0.000 1.148 13 P CA 0.859 63.969 63.100 0.015 0.000 0.779 13 P CB -0.008 31.700 31.700 0.013 0.000 0.780 14 V N -0.997 118.819 119.914 -0.162 0.000 2.828 14 V HA -0.212 3.986 4.120 0.129 0.000 0.260 14 V C 1.565 177.499 176.094 -0.267 0.000 1.101 14 V CA 1.629 63.774 62.300 -0.257 0.000 1.123 14 V CB -1.347 30.233 31.823 -0.406 0.000 0.704 14 V HN 0.009 nan 8.190 nan 0.000 0.493 15 Y N 0.692 121.024 120.300 0.054 0.000 2.490 15 Y HA 0.507 5.135 4.550 0.130 0.000 0.281 15 Y C 1.322 177.256 175.900 0.056 0.000 1.174 15 Y CA 0.267 58.403 58.100 0.060 0.000 1.295 15 Y CB -0.273 38.231 38.460 0.073 0.000 1.062 15 Y HN 0.391 nan 8.280 nan 0.000 0.522 16 G N -0.081 108.803 108.800 0.141 0.000 2.483 16 G HA2 -0.177 3.861 3.960 0.129 0.000 0.521 16 G HA3 -0.177 3.861 3.960 0.129 0.000 0.521 16 G C -2.058 172.899 174.900 0.095 0.000 1.278 16 G CA -0.591 44.569 45.100 0.100 0.000 0.965 16 G HN -0.029 nan 8.290 nan 0.000 0.504 17 P HA 0.036 nan 4.420 nan 0.000 0.222 17 P C 1.504 178.851 177.300 0.078 0.000 1.147 17 P CA 1.011 64.150 63.100 0.065 0.000 0.790 17 P CB 0.025 31.755 31.700 0.050 0.000 0.780 18 R N -0.610 119.946 120.500 0.093 0.000 2.388 18 R HA 0.346 4.764 4.340 0.129 0.000 0.247 18 R C 0.424 176.799 176.300 0.126 0.000 0.931 18 R CA -0.342 55.820 56.100 0.103 0.000 1.082 18 R CB 0.008 30.367 30.300 0.098 0.000 1.135 18 R HN 0.077 nan 8.270 nan 0.000 0.525 19 A N 0.501 123.406 122.820 0.143 0.000 2.566 19 A HA 0.342 4.739 4.320 0.129 0.000 0.245 19 A C 1.272 178.945 177.584 0.148 0.000 1.056 19 A CA 1.127 53.270 52.037 0.176 0.000 0.757 19 A CB -0.175 18.950 19.000 0.207 0.000 0.979 19 A HN 0.541 nan 8.150 nan 0.000 0.508 20 G N 1.330 110.213 108.800 0.138 0.000 2.254 20 G HA2 -0.227 3.811 3.960 0.129 0.000 0.225 20 G HA3 -0.227 3.811 3.960 0.129 0.000 0.225 20 G C 0.994 175.944 174.900 0.084 0.000 1.003 20 G CA 0.609 45.784 45.100 0.124 0.000 0.622 20 G HN 1.212 nan 8.290 nan 0.000 0.507 21 S N 0.761 116.525 115.700 0.107 0.000 2.539 21 S HA 0.129 4.677 4.470 0.129 0.000 0.221 21 S C 1.698 176.345 174.600 0.079 0.000 0.987 21 S CA 0.827 59.099 58.200 0.121 0.000 0.929 21 S CB 0.396 63.743 63.200 0.245 0.000 0.832 21 S HN 0.734 nan 8.310 nan 0.000 0.492 22 Q N 1.372 121.212 119.800 0.066 0.000 2.246 22 Q HA 0.097 4.514 4.340 0.129 0.000 0.202 22 Q C 0.883 176.926 176.000 0.072 0.000 0.883 22 Q CA -0.162 55.683 55.803 0.071 0.000 0.952 22 Q CB -1.426 27.350 28.738 0.062 0.000 1.078 22 Q HN 0.592 nan 8.270 nan 0.000 0.493 26 N N 1.953 120.785 118.700 0.221 0.000 2.104 26 N HA -0.071 4.746 4.740 0.129 0.000 0.190 26 N C 1.566 177.286 175.510 0.351 0.000 1.024 26 N CA 1.745 54.954 53.050 0.265 0.000 0.853 26 N CB -0.697 37.972 38.487 0.302 0.000 1.008 26 N HN 0.494 nan 8.380 nan 0.000 0.424 27 C N -0.112 119.425 119.300 0.395 0.000 2.446 27 C HA 0.005 4.542 4.460 0.129 0.000 0.277 27 C C 2.539 177.673 174.990 0.240 0.000 1.275 27 C CA -0.034 59.203 59.018 0.365 0.000 1.727 27 C CB -1.489 26.410 27.740 0.265 0.000 2.010 27 C HN 0.303 nan 8.230 nan 0.000 0.486 28 F N 1.368 121.431 119.950 0.187 0.000 2.134 28 F HA -0.164 4.438 4.527 0.125 0.000 0.299 28 F C 2.632 178.526 175.800 0.157 0.000 1.097 28 F CA 1.993 60.094 58.000 0.168 0.000 1.264 28 F CB -0.838 38.233 39.000 0.118 0.000 1.001 28 F HN 0.138 nan 8.300 nan 0.000 0.479 29 T N 0.154 114.876 114.554 0.278 0.000 2.746 29 T HA -0.226 4.202 4.350 0.129 0.000 0.267 29 T C 1.698 176.451 174.700 0.087 0.000 1.039 29 T CA 1.317 63.502 62.100 0.142 0.000 1.142 29 T CB -0.664 68.256 68.868 0.087 0.000 0.866 29 T HN 0.219 nan 8.240 nan 0.000 0.444 30 F N 2.017 121.870 119.950 -0.162 0.000 2.065 30 F HA -0.110 4.495 4.527 0.130 0.000 0.298 30 F C 1.914 177.637 175.800 -0.128 0.000 1.112 30 F CA 1.305 59.098 58.000 -0.346 0.000 1.212 30 F CB -0.610 37.865 39.000 -0.874 0.000 0.975 30 F HN 0.050 nan 8.300 nan 0.000 0.476 31 L N -0.509 120.658 121.223 -0.092 0.000 2.017 31 L HA -0.253 4.165 4.340 0.129 0.000 0.208 31 L C 2.603 179.259 176.870 -0.355 0.000 1.073 31 L CA 1.898 56.708 54.840 -0.050 0.000 0.745 31 L CB -1.300 40.951 42.059 0.320 0.000 0.894 31 L HN 0.333 nan 8.230 nan 0.000 0.432 32 H N -0.060 118.748 119.070 -0.436 0.000 2.319 32 H HA -0.180 4.454 4.556 0.130 0.000 0.299 32 H C 2.135 177.176 175.328 -0.479 0.000 1.092 32 H CA 2.379 57.999 56.048 -0.714 0.000 1.302 32 H CB -0.108 29.506 29.762 -0.245 0.000 1.373 32 H HN 0.129 nan 8.280 nan 0.000 0.497 33 T N -0.475 113.886 114.554 -0.320 0.000 2.777 33 T HA -0.172 4.255 4.350 0.129 0.000 0.266 33 T C 2.368 176.835 174.700 -0.389 0.000 1.040 33 T CA 1.245 63.145 62.100 -0.334 0.000 1.141 33 T CB -0.727 68.046 68.868 -0.158 0.000 0.868 33 T HN 0.510 nan 8.240 nan 0.000 0.444 34 C N 0.538 119.563 119.300 -0.458 0.000 2.425 34 C HA -0.040 4.498 4.460 0.129 0.000 0.277 34 C C 2.370 177.220 174.990 -0.233 0.000 1.280 34 C CA -0.001 58.798 59.018 -0.366 0.000 1.744 34 C CB -1.290 26.182 27.740 -0.446 0.000 1.989 34 C HN 0.609 nan 8.230 nan 0.000 0.491 35 Y N 1.570 121.593 120.300 -0.462 0.000 2.128 35 Y HA -0.069 4.559 4.550 0.130 0.000 0.284 35 Y C 1.345 177.035 175.900 -0.350 0.000 1.154 35 Y CA 1.342 59.147 58.100 -0.493 0.000 1.149 35 Y CB -0.439 37.430 38.460 -0.985 0.000 0.976 35 Y HN 0.200 nan 8.280 nan 0.000 0.505 39 I N 0.049 120.491 120.570 -0.213 0.000 2.193 39 I HA -0.031 4.217 4.170 0.129 0.000 0.240 39 I C 2.273 178.256 176.117 -0.224 0.000 1.084 39 I CA 1.203 62.322 61.300 -0.301 0.000 1.365 39 I CB -0.108 37.595 38.000 -0.495 0.000 1.064 39 I HN 0.470 nan 8.210 nan 0.000 0.410 40 D N 1.016 121.318 120.400 -0.163 0.000 2.133 40 D HA -0.150 4.568 4.640 0.129 0.000 0.195 40 D C -0.569 175.691 176.300 -0.067 0.000 0.997 40 D CA 1.483 55.428 54.000 -0.092 0.000 0.840 40 D CB -1.633 39.135 40.800 -0.054 0.000 0.947 40 D HN 0.285 nan 8.370 nan 0.000 0.452 41 P HA -0.052 nan 4.420 nan 0.000 0.225 41 P C 1.134 178.402 177.300 -0.053 0.000 1.148 41 P CA 0.604 63.668 63.100 -0.060 0.000 0.779 41 P CB 0.189 31.844 31.700 -0.074 0.000 0.780 42 V N -1.143 118.729 119.914 -0.071 0.000 3.235 42 V HA -0.016 4.181 4.120 0.129 0.000 0.259 42 V C 1.448 177.561 176.094 0.031 0.000 1.133 42 V CA 0.646 62.922 62.300 -0.040 0.000 1.128 42 V CB -0.751 31.005 31.823 -0.112 0.000 0.757 42 V HN 0.080 nan 8.190 nan 0.000 0.469 43 L N 3.684 124.920 121.223 0.021 0.000 2.533 43 L HA 0.265 4.683 4.340 0.129 0.000 0.239 43 L C -0.036 176.861 176.870 0.045 0.000 1.376 43 L CA 0.166 55.042 54.840 0.059 0.000 1.240 43 L CB -0.991 41.099 42.059 0.053 0.000 1.487 43 L HN 0.542 nan 8.230 nan 0.000 0.419 44 D N -2.316 118.113 120.400 0.048 0.000 2.599 44 D HA 0.123 4.841 4.640 0.129 0.000 0.252 44 D C 0.235 176.565 176.300 0.049 0.000 1.232 44 D CA -0.591 53.432 54.000 0.038 0.000 0.819 44 D CB 1.512 42.327 40.800 0.025 0.000 1.401 44 D HN -0.187 nan 8.370 nan 0.000 0.429 45 T N 0.336 114.915 114.554 0.041 0.000 2.720 45 T HA -0.127 4.301 4.350 0.129 0.000 0.268 45 T C 1.795 176.531 174.700 0.059 0.000 1.037 45 T CA 2.239 64.368 62.100 0.049 0.000 1.144 45 T CB -0.307 68.582 68.868 0.036 0.000 0.864 45 T HN 0.515 nan 8.240 nan 0.000 0.444 46 T N 1.673 116.255 114.554 0.047 0.000 2.777 46 T HA -0.069 4.359 4.350 0.129 0.000 0.266 46 T C 2.435 177.169 174.700 0.056 0.000 1.040 46 T CA 1.361 63.490 62.100 0.048 0.000 1.141 46 T CB -0.351 68.538 68.868 0.034 0.000 0.868 46 T HN 0.304 nan 8.240 nan 0.000 0.444 47 S N 1.292 117.022 115.700 0.050 0.000 2.383 47 S HA 0.071 4.619 4.470 0.129 0.000 0.227 47 S C 2.016 176.663 174.600 0.077 0.000 1.026 47 S CA 0.803 59.032 58.200 0.049 0.000 0.981 47 S CB -0.382 62.836 63.200 0.031 0.000 0.818 47 S HN 0.359 nan 8.310 nan 0.000 0.472 48 L N 1.231 122.516 121.223 0.102 0.000 2.156 48 L HA -0.097 4.321 4.340 0.129 0.000 0.208 48 L C 2.030 178.994 176.870 0.156 0.000 1.095 48 L CA 0.868 55.797 54.840 0.149 0.000 0.770 48 L CB -0.622 41.543 42.059 0.176 0.000 0.914 48 L HN 0.171 nan 8.230 nan 0.000 0.439 49 D N 0.550 121.031 120.400 0.136 0.000 2.123 49 D HA -0.173 4.545 4.640 0.129 0.000 0.196 49 D C 2.248 178.640 176.300 0.154 0.000 0.992 49 D CA 1.571 55.666 54.000 0.158 0.000 0.833 49 D CB -0.018 40.859 40.800 0.129 0.000 0.954 49 D HN 0.301 nan 8.370 nan 0.000 0.455 50 A N 0.577 123.465 122.820 0.113 0.000 1.902 50 A HA -0.129 4.268 4.320 0.129 0.000 0.217 50 A C 2.542 180.182 177.584 0.095 0.000 1.181 50 A CA 1.134 53.229 52.037 0.097 0.000 0.623 50 A CB -0.758 18.283 19.000 0.068 0.000 0.818 50 A HN 0.140 nan 8.150 nan 0.000 0.443 51 V N 0.196 120.162 119.914 0.087 0.000 2.324 51 V HA -0.297 3.901 4.120 0.129 0.000 0.250 51 V C 2.566 178.708 176.094 0.081 0.000 1.060 51 V CA 2.132 64.474 62.300 0.070 0.000 1.042 51 V CB -0.746 31.097 31.823 0.033 0.000 0.650 51 V HN 0.585 nan 8.190 nan 0.000 0.450 52 L N -0.490 120.792 121.223 0.099 0.000 2.093 52 L HA -0.150 4.267 4.340 0.129 0.000 0.208 52 L C 2.370 179.224 176.870 -0.027 0.000 1.085 52 L CA 1.392 56.214 54.840 -0.030 0.000 0.755 52 L CB -0.709 41.296 42.059 -0.090 0.000 0.904 52 L HN 0.343 nan 8.230 nan 0.000 0.435 53 D N -0.312 120.188 120.400 0.167 0.000 2.084 53 D HA -0.144 4.574 4.640 0.129 0.000 0.194 53 D C 2.398 178.774 176.300 0.127 0.000 0.990 53 D CA 1.442 55.578 54.000 0.227 0.000 0.826 53 D CB -0.086 40.831 40.800 0.195 0.000 0.971 53 D HN 0.109 nan 8.370 nan 0.000 0.453 54 S N 0.033 115.786 115.700 0.088 0.000 2.382 54 S HA -0.074 4.474 4.470 0.129 0.000 0.228 54 S C 2.070 176.697 174.600 0.045 0.000 1.027 54 S CA 1.121 59.356 58.200 0.057 0.000 0.991 54 S CB -0.503 62.724 63.200 0.045 0.000 0.823 54 S HN 0.404 nan 8.310 nan 0.000 0.469 55 G N 1.384 110.212 108.800 0.047 0.000 2.418 55 G HA2 -0.084 3.954 3.960 0.129 0.000 0.217 55 G HA3 -0.084 3.954 3.960 0.129 0.000 0.217 55 G C 1.548 176.471 174.900 0.039 0.000 1.158 55 G CA 0.893 46.024 45.100 0.052 0.000 0.771 55 G HN 0.574 nan 8.290 nan 0.000 0.545 56 A N 0.653 123.486 122.820 0.022 0.000 1.933 56 A HA -0.000 4.397 4.320 0.129 0.000 0.218 56 A C 2.310 179.943 177.584 0.081 0.000 1.175 56 A CA 1.850 53.926 52.037 0.065 0.000 0.628 56 A CB -0.425 18.670 19.000 0.159 0.000 0.814 56 A HN 0.392 nan 8.150 nan 0.000 0.444 57 R N -0.770 119.776 120.500 0.076 0.000 2.075 57 R HA -0.097 4.320 4.340 0.129 0.000 0.232 57 R C 2.025 178.347 176.300 0.037 0.000 1.126 57 R CA 1.628 57.762 56.100 0.058 0.000 0.963 57 R CB -0.412 29.919 30.300 0.052 0.000 0.858 57 R HN 0.409 nan 8.270 nan 0.000 0.435 58 L N 1.426 122.666 121.223 0.029 0.000 2.046 58 L HA -0.149 4.269 4.340 0.129 0.000 0.208 58 L C 1.731 178.615 176.870 0.023 0.000 1.077 58 L CA 2.386 57.233 54.840 0.012 0.000 0.747 58 L CB -0.687 41.376 42.059 0.007 0.000 0.896 58 L HN 0.276 nan 8.230 nan 0.000 0.432 59 D N -0.775 119.651 120.400 0.044 0.000 2.117 59 D HA -0.202 4.516 4.640 0.129 0.000 0.197 59 D C 2.113 178.442 176.300 0.049 0.000 0.987 59 D CA 1.384 55.417 54.000 0.054 0.000 0.829 59 D CB -0.016 40.826 40.800 0.070 0.000 0.961 59 D HN 0.452 nan 8.370 nan 0.000 0.460 60 A N 0.051 122.901 122.820 0.050 0.000 1.902 60 A HA -0.105 4.293 4.320 0.129 0.000 0.217 60 A C 2.355 179.957 177.584 0.031 0.000 1.181 60 A CA 1.180 53.244 52.037 0.046 0.000 0.623 60 A CB -0.804 18.226 19.000 0.050 0.000 0.818 60 A HN 0.393 nan 8.150 nan 0.000 0.443 61 I N -0.217 120.366 120.570 0.022 0.000 2.179 61 I HA -0.289 3.958 4.170 0.129 0.000 0.242 61 I C 2.949 179.069 176.117 0.005 0.000 1.088 61 I CA 1.141 62.447 61.300 0.010 0.000 1.357 61 I CB -0.275 37.725 38.000 0.000 0.000 1.051 61 I HN 0.351 nan 8.210 nan 0.000 0.409 62 A N 0.063 122.885 122.820 0.004 0.000 1.933 62 A HA -0.286 4.112 4.320 0.129 0.000 0.218 62 A C 1.979 179.573 177.584 0.016 0.000 1.175 62 A CA 2.214 54.251 52.037 0.001 0.000 0.628 62 A CB -0.679 18.321 19.000 -0.001 0.000 0.814 62 A HN 0.443 nan 8.150 nan 0.000 0.444 63 D N -0.494 119.922 120.400 0.028 0.000 2.144 63 D HA -0.141 4.576 4.640 0.129 0.000 0.199 63 D C 1.876 178.190 176.300 0.023 0.000 0.984 63 D CA 1.299 55.319 54.000 0.033 0.000 0.834 63 D CB -0.022 40.803 40.800 0.041 0.000 0.955 63 D HN 0.371 nan 8.370 nan 0.000 0.465 64 E N 0.322 120.533 120.200 0.018 0.000 2.077 64 E HA -0.192 4.235 4.350 0.129 0.000 0.193 64 E C 1.973 178.578 176.600 0.008 0.000 0.989 64 E CA 0.750 57.158 56.400 0.013 0.000 0.800 64 E CB -0.246 29.460 29.700 0.011 0.000 0.746 64 E HN 0.400 nan 8.360 nan 0.000 0.452 65 K N 0.834 121.237 120.400 0.005 0.000 2.057 65 K HA -0.084 4.314 4.320 0.129 0.000 0.206 65 K C 2.159 178.762 176.600 0.005 0.000 1.050 65 K CA 0.902 57.190 56.287 0.001 0.000 0.935 65 K CB 0.067 32.563 32.500 -0.006 0.000 0.715 65 K HN -0.102 nan 8.250 nan 0.000 0.439 66 V N 1.839 121.760 119.914 0.011 0.000 2.332 66 V HA -0.280 3.918 4.120 0.129 0.000 0.248 66 V C 2.173 178.275 176.094 0.014 0.000 1.055 66 V CA 1.943 64.253 62.300 0.017 0.000 1.038 66 V CB -0.394 31.446 31.823 0.029 0.000 0.651 66 V HN 0.364 nan 8.190 nan 0.000 0.450 67 K N -0.378 120.030 120.400 0.013 0.000 2.026 67 K HA -0.207 4.190 4.320 0.129 0.000 0.208 67 K C 2.413 179.017 176.600 0.006 0.000 1.048 67 K CA 1.686 57.979 56.287 0.010 0.000 0.929 67 K CB -0.278 32.228 32.500 0.010 0.000 0.713 67 K HN 0.293 nan 8.250 nan 0.000 0.439 68 R N 1.347 121.850 120.500 0.005 0.000 2.091 68 R HA -0.177 4.240 4.340 0.129 0.000 0.238 68 R C 2.133 178.434 176.300 0.002 0.000 1.136 68 R CA 1.725 57.827 56.100 0.003 0.000 0.959 68 R CB 0.034 30.335 30.300 0.002 0.000 0.856 68 R HN 0.282 nan 8.270 nan 0.000 0.437 69 Q N -0.794 119.008 119.800 0.002 0.000 2.172 69 Q HA 0.039 4.456 4.340 0.129 0.000 0.200 69 Q C 0.963 176.964 176.000 0.002 0.000 0.964 69 Q CA 0.794 56.597 55.803 0.002 0.000 0.855 69 Q CB 0.306 29.045 28.738 0.001 0.000 0.918 69 Q HN 0.511 nan 8.270 nan 0.000 0.444 70 A N 0.100 122.923 122.820 0.004 0.000 2.860 70 A HA -0.194 4.204 4.320 0.129 0.000 0.267 70 A C 0.935 178.521 177.584 0.004 0.000 1.421 70 A CA 0.674 52.713 52.037 0.004 0.000 0.831 70 A CB -1.685 17.316 19.000 0.002 0.000 1.041 70 A HN 0.298 nan 8.150 nan 0.000 0.623 71 L N -0.934 120.293 121.223 0.006 0.000 2.179 71 L HA 0.190 4.608 4.340 0.129 0.000 0.208 71 L C 1.463 178.339 176.870 0.010 0.000 1.096 71 L CA 2.506 57.349 54.840 0.005 0.000 0.779 71 L CB -1.027 41.035 42.059 0.004 0.000 0.922 71 L HN 0.737 nan 8.230 nan 0.000 0.443 72 T N -0.913 113.651 114.554 0.018 0.000 2.909 72 T HA 0.384 4.812 4.350 0.129 0.000 0.299 72 T C -0.749 173.971 174.700 0.034 0.000 1.073 72 T CA -0.595 61.524 62.100 0.031 0.000 0.999 72 T CB 1.547 70.442 68.868 0.045 0.000 1.098 72 T HN 0.212 nan 8.240 nan 0.000 0.477 73 D N 0.844 121.266 120.400 0.037 0.000 2.623 73 D HA 0.147 4.865 4.640 0.129 0.000 0.252 73 D C 0.235 176.541 176.300 0.009 0.000 1.294 73 D CA -0.354 53.656 54.000 0.016 0.000 0.824 73 D CB -0.257 40.539 40.800 -0.006 0.000 1.070 73 D HN 0.469 nan 8.370 nan 0.000 0.487 74 H N 1.983 121.023 119.070 -0.050 0.000 2.525 74 H HA 0.170 4.695 4.556 -0.051 0.000 0.339 74 H C -1.420 173.857 175.328 -0.085 0.000 1.109 74 H CA -1.280 54.712 56.048 -0.092 0.000 1.352 74 H CB 1.984 31.695 29.762 -0.086 0.000 1.461 74 H HN -0.126 nan 8.280 nan 0.000 0.533 75 P HA -0.073 nan 4.420 nan 0.000 0.229 75 P C -0.339 177.107 177.300 0.243 0.000 1.160 75 P CA 0.816 63.867 63.100 -0.081 0.000 0.777 75 P CB 0.318 31.860 31.700 -0.264 0.000 0.814 76 Y N 0.182 120.681 120.300 0.332 0.000 2.432 76 Y HA 0.497 5.132 4.550 0.142 0.000 0.322 76 Y C 1.385 177.360 175.900 0.124 0.000 1.246 76 Y CA -1.647 56.573 58.100 0.199 0.000 1.268 76 Y CB 0.610 39.175 38.460 0.175 0.000 1.276 76 Y HN -0.266 nan 8.280 nan 0.000 0.499 77 R N 1.134 121.775 120.500 0.236 0.000 2.778 77 R HA 0.577 4.994 4.340 0.129 0.000 0.277 77 R C -1.024 175.341 176.300 0.109 0.000 0.977 77 R CA -1.019 55.167 56.100 0.144 0.000 0.950 77 R CB 1.834 32.212 30.300 0.130 0.000 1.165 77 R HN 0.638 nan 8.270 nan 0.000 0.474 78 L N 0.216 121.491 121.223 0.086 0.000 2.360 78 L HA 0.330 4.748 4.340 0.129 0.000 0.271 78 L C 1.820 178.762 176.870 0.119 0.000 1.057 78 L CA -0.352 54.539 54.840 0.085 0.000 0.803 78 L CB 1.435 43.525 42.059 0.052 0.000 1.207 78 L HN 0.813 nan 8.230 nan 0.000 0.445 79 G N -0.013 108.889 108.800 0.170 0.000 2.469 79 G HA2 -0.290 3.748 3.960 0.129 0.000 0.220 79 G HA3 -0.290 3.748 3.960 0.129 0.000 0.220 79 G C 1.324 176.307 174.900 0.139 0.000 1.136 79 G CA 1.384 46.640 45.100 0.260 0.000 0.759 79 G HN 0.753 nan 8.290 nan 0.000 0.562 80 T N -1.293 113.319 114.554 0.096 0.000 3.113 80 T HA 0.100 4.527 4.350 0.129 0.000 0.263 80 T C 1.670 176.378 174.700 0.013 0.000 1.143 80 T CA 1.242 63.373 62.100 0.052 0.000 1.090 80 T CB 0.005 68.900 68.868 0.046 0.000 0.922 80 T HN 0.485 nan 8.240 nan 0.000 0.521 81 E N 0.318 120.525 120.200 0.013 0.000 2.474 81 E HA 0.187 4.615 4.350 0.129 0.000 0.195 81 E C -0.177 176.397 176.600 -0.043 0.000 1.039 81 E CA -0.236 56.162 56.400 -0.003 0.000 0.881 81 E CB 0.282 29.997 29.700 0.024 0.000 0.970 81 E HN 0.450 nan 8.360 nan 0.000 0.486 82 I N 2.312 122.817 120.570 -0.109 0.000 2.365 82 I HA 0.219 4.467 4.170 0.129 0.000 0.291 82 I C -2.184 173.811 176.117 -0.204 0.000 1.004 82 I CA -3.413 57.749 61.300 -0.230 0.000 1.311 82 I CB 0.268 37.913 38.000 -0.592 0.000 1.401 82 I HN -0.271 nan 8.210 nan 0.000 0.491 83 P HA 0.010 nan 4.420 nan 0.000 0.263 83 P C 0.985 178.153 177.300 -0.221 0.000 1.175 83 P CA 0.285 63.299 63.100 -0.144 0.000 0.761 83 P CB 0.388 32.028 31.700 -0.100 0.000 0.794 84 T N -1.167 113.204 114.554 -0.306 0.000 3.043 84 T HA 0.055 4.483 4.350 0.129 0.000 0.263 84 T C 0.648 175.099 174.700 -0.415 0.000 1.094 84 T CA 0.365 62.074 62.100 -0.652 0.000 1.127 84 T CB -0.110 68.487 68.868 -0.452 0.000 0.905 84 T HN 0.112 nan 8.240 nan 0.000 0.490 85 V N 2.011 121.820 119.914 -0.174 0.000 2.398 85 V HA 0.529 4.726 4.120 0.129 0.000 0.286 85 V C -0.377 175.703 176.094 -0.024 0.000 1.026 85 V CA -0.990 61.276 62.300 -0.056 0.000 0.868 85 V CB 1.328 33.129 31.823 -0.036 0.000 0.982 85 V HN 0.401 nan 8.190 nan 0.000 0.443 86 I N 4.314 124.900 120.570 0.027 0.000 2.447 86 I HA 0.470 4.718 4.170 0.129 0.000 0.287 86 I C -0.328 175.751 176.117 -0.063 0.000 1.023 86 I CA -0.331 60.927 61.300 -0.069 0.000 1.083 86 I CB 2.059 39.963 38.000 -0.160 0.000 1.245 86 I HN 0.638 nan 8.210 nan 0.000 0.434 87 E N 5.413 125.574 120.200 -0.065 0.000 2.176 87 E HA 0.606 5.033 4.350 0.129 0.000 0.267 87 E C -0.891 175.702 176.600 -0.013 0.000 0.893 87 E CA -0.422 55.985 56.400 0.012 0.000 0.761 87 E CB 1.684 31.401 29.700 0.028 0.000 1.133 87 E HN 0.690 nan 8.360 nan 0.000 0.409 88 T N 0.451 115.054 114.554 0.082 0.000 2.804 88 T HA 0.431 4.858 4.350 0.129 0.000 0.290 88 T C -2.129 172.629 174.700 0.098 0.000 1.099 88 T CA -1.613 60.540 62.100 0.088 0.000 1.011 88 T CB 1.153 70.100 68.868 0.132 0.000 1.291 88 T HN 0.147 nan 8.240 nan 0.000 0.523 89 P HA 0.033 nan 4.420 nan 0.000 0.218 89 P C 1.506 178.828 177.300 0.036 0.000 1.146 89 P CA 1.344 64.471 63.100 0.046 0.000 0.813 89 P CB -0.332 31.390 31.700 0.036 0.000 0.778 90 A N -1.197 121.652 122.820 0.048 0.000 2.015 90 A HA 0.339 4.736 4.320 0.129 0.000 0.219 90 A C 1.288 178.858 177.584 -0.023 0.000 1.163 90 A CA 1.599 53.629 52.037 -0.012 0.000 0.646 90 A CB -0.907 18.054 19.000 -0.065 0.000 0.806 90 A HN 0.373 nan 8.150 nan 0.000 0.448 91 G N -2.163 106.665 108.800 0.047 0.000 2.325 91 G HA2 0.267 4.305 3.960 0.129 0.000 0.285 91 G HA3 0.267 4.305 3.960 0.129 0.000 0.285 91 G C -1.115 173.869 174.900 0.140 0.000 1.303 91 G CA -0.482 44.645 45.100 0.044 0.000 0.970 91 G HN 0.441 nan 8.290 nan 0.000 0.490 92 I N 1.528 122.168 120.570 0.118 0.000 2.406 92 I HA 0.567 4.815 4.170 0.129 0.000 0.290 92 I C 0.534 176.757 176.117 0.176 0.000 0.999 92 I CA -0.610 60.790 61.300 0.167 0.000 1.124 92 I CB 2.231 40.289 38.000 0.097 0.000 1.289 92 I HN 0.793 nan 8.210 nan 0.000 0.441 93 T N 1.719 116.436 114.554 0.272 0.000 2.912 93 T HA 0.807 5.234 4.350 0.129 0.000 0.288 93 T C -0.133 174.707 174.700 0.234 0.000 1.030 93 T CA -0.857 61.393 62.100 0.250 0.000 1.020 93 T CB 1.977 71.023 68.868 0.297 0.000 1.056 93 T HN 0.681 nan 8.240 nan 0.000 0.480 94 G N 0.902 109.819 108.800 0.195 0.000 2.432 94 G HA2 0.692 4.730 3.960 0.129 0.000 0.331 94 G HA3 0.692 4.730 3.960 0.129 0.000 0.331 94 G C -1.119 173.886 174.900 0.175 0.000 1.170 94 G CA -0.938 44.230 45.100 0.113 0.000 0.943 94 G HN 1.212 nan 8.290 nan 0.000 0.483 95 H N -1.403 117.701 119.070 0.056 0.000 2.985 95 H HA 0.847 5.480 4.556 0.129 0.000 0.360 95 H C -0.499 174.810 175.328 -0.031 0.000 1.221 95 H CA -0.773 55.240 56.048 -0.058 0.000 1.121 95 H CB 1.650 31.233 29.762 -0.297 0.000 1.854 95 H HN 0.749 nan 8.280 nan 0.000 0.551 96 A N 1.523 124.445 122.820 0.171 0.000 2.380 96 A HA 0.649 5.047 4.320 0.129 0.000 0.315 96 A C -1.067 176.670 177.584 0.254 0.000 1.101 96 A CA -1.015 51.115 52.037 0.155 0.000 0.771 96 A CB 1.091 20.115 19.000 0.040 0.000 1.287 96 A HN 0.637 nan 8.150 nan 0.000 0.436 97 L N 1.328 122.693 121.223 0.237 0.000 2.375 97 L HA 0.481 4.899 4.340 0.129 0.000 0.268 97 L C 1.146 178.175 176.870 0.265 0.000 1.058 97 L CA -0.681 54.306 54.840 0.245 0.000 0.803 97 L CB 1.683 43.875 42.059 0.221 0.000 1.212 97 L HN 0.933 nan 8.230 nan 0.000 0.451 98 S N 0.958 116.879 115.700 0.368 0.000 2.596 98 S HA 0.227 4.775 4.470 0.129 0.000 0.260 98 S C 0.175 174.898 174.600 0.205 0.000 1.336 98 S CA -0.836 57.600 58.200 0.395 0.000 0.993 98 S CB 0.483 64.065 63.200 0.637 0.000 0.923 98 S HN 0.696 nan 8.310 nan 0.000 0.567 99 R N -0.271 120.287 120.500 0.098 0.000 2.817 99 R HA 0.215 4.633 4.340 0.129 0.000 0.264 99 R C -2.777 173.430 176.300 -0.155 0.000 1.009 99 R CA -0.999 55.060 56.100 -0.069 0.000 1.133 99 R CB -1.389 28.796 30.300 -0.191 0.000 1.013 99 R HN 0.324 nan 8.270 nan 0.000 0.453 100 P HA 0.057 nan 4.420 nan 0.000 0.271 100 P C -1.174 175.850 177.300 -0.461 0.000 1.216 100 P CA 0.149 63.151 63.100 -0.162 0.000 0.776 100 P CB 0.299 31.959 31.700 -0.066 0.000 0.881 101 F N 2.424 122.289 119.950 -0.141 0.000 2.449 101 F HA 0.425 5.028 4.527 0.127 0.000 0.342 101 F C 0.654 176.188 175.800 -0.444 0.000 1.127 101 F CA -0.232 57.605 58.000 -0.272 0.000 0.975 101 F CB 1.321 40.074 39.000 -0.411 0.000 1.146 101 F HN 0.151 nan 8.300 nan 0.000 0.444 102 N N 1.576 120.043 118.700 -0.389 0.000 2.284 102 N HA 0.806 5.624 4.740 0.129 0.000 0.289 102 N C -0.590 174.485 175.510 -0.724 0.000 1.179 102 N CA -0.755 51.823 53.050 -0.787 0.000 0.774 102 N CB 2.668 40.948 38.487 -0.345 0.000 1.548 102 N HN 0.817 nan 8.380 nan 0.000 0.473 103 G N -0.823 107.355 108.800 -1.037 0.000 2.322 103 G HA2 0.352 4.390 3.960 0.129 0.000 0.295 103 G HA3 0.352 4.390 3.960 0.129 0.000 0.295 103 G C -0.503 174.389 174.900 -0.013 0.000 1.369 103 G CA -0.280 44.656 45.100 -0.272 0.000 0.821 103 G HN 0.563 nan 8.290 nan 0.000 0.536 104 T N -2.654 112.062 114.554 0.270 0.000 2.861 104 T HA 0.660 5.088 4.350 0.129 0.000 0.265 104 T C 1.849 176.816 174.700 0.446 0.000 1.104 104 T CA 1.058 63.396 62.100 0.398 0.000 0.987 104 T CB 0.773 69.811 68.868 0.283 0.000 2.051 104 T HN 1.673 nan 8.240 nan 0.000 0.570 105 A N -0.233 122.765 122.820 0.297 0.000 2.218 105 A HA 0.301 4.699 4.320 0.129 0.000 0.209 105 A C 0.890 178.530 177.584 0.093 0.000 1.168 105 A CA 0.281 52.383 52.037 0.109 0.000 0.804 105 A CB -0.680 18.332 19.000 0.020 0.000 0.834 105 A HN 0.787 nan 8.150 nan 0.000 0.482 106 E N 0.213 120.488 120.200 0.125 0.000 2.176 106 E HA 0.369 4.797 4.350 0.129 0.000 0.267 106 E C -1.040 175.625 176.600 0.108 0.000 0.893 106 E CA -0.512 55.946 56.400 0.095 0.000 0.761 106 E CB 1.092 30.840 29.700 0.081 0.000 1.133 106 E HN 0.117 nan 8.360 nan 0.000 0.409 107 T N 4.134 118.744 114.554 0.093 0.000 2.888 107 T HA 0.078 4.505 4.350 0.129 0.000 0.301 107 T C -0.437 174.309 174.700 0.077 0.000 1.001 107 T CA 0.247 62.402 62.100 0.092 0.000 1.147 107 T CB 0.579 69.495 68.868 0.080 0.000 0.931 107 T HN 0.428 nan 8.240 nan 0.000 0.541 108 Q N 1.961 121.808 119.800 0.077 0.000 2.337 108 Q HA 0.366 4.784 4.340 0.129 0.000 0.270 108 Q C -1.154 174.886 176.000 0.066 0.000 1.043 108 Q CA -0.896 54.948 55.803 0.068 0.000 0.794 108 Q CB 2.038 30.819 28.738 0.071 0.000 1.281 108 Q HN 0.500 nan 8.270 nan 0.000 0.446 109 D N 3.043 123.477 120.400 0.057 0.000 2.427 109 D HA 0.227 4.945 4.640 0.129 0.000 0.226 109 D C -0.862 175.477 176.300 0.065 0.000 1.076 109 D CA -0.418 53.617 54.000 0.058 0.000 0.849 109 D CB 0.751 41.577 40.800 0.043 0.000 1.052 109 D HN 0.452 nan 8.370 nan 0.000 0.515 110 L N 4.190 125.471 121.223 0.097 0.000 2.466 110 L HA 0.365 4.782 4.340 0.129 0.000 0.248 110 L C 1.436 178.351 176.870 0.076 0.000 1.240 110 L CA -0.591 54.297 54.840 0.080 0.000 1.180 110 L CB 0.082 42.192 42.059 0.086 0.000 1.413 110 L HN 0.762 nan 8.230 nan 0.000 0.406 111 G N 0.990 109.821 108.800 0.052 0.000 2.283 111 G HA2 -0.189 3.848 3.960 0.129 0.000 0.280 111 G HA3 -0.189 3.848 3.960 0.129 0.000 0.280 111 G C 0.909 175.843 174.900 0.056 0.000 1.029 111 G CA 0.540 45.666 45.100 0.042 0.000 0.840 111 G HN 1.011 nan 8.290 nan 0.000 0.505 112 G N -1.977 106.862 108.800 0.065 0.000 2.253 112 G HA2 -0.152 3.886 3.960 0.129 0.000 0.209 112 G HA3 -0.152 3.886 3.960 0.129 0.000 0.209 112 G C 0.312 175.257 174.900 0.074 0.000 0.997 112 G CA 0.340 45.475 45.100 0.058 0.000 0.640 112 G HN 1.697 nan 8.290 nan 0.000 0.496 113 Y N 3.317 123.601 120.300 -0.027 0.000 2.535 113 Y HA 0.600 5.227 4.550 0.128 0.000 0.349 113 Y C 0.570 176.444 175.900 -0.044 0.000 0.992 113 Y CA -0.501 57.572 58.100 -0.045 0.000 1.248 113 Y CB 0.384 38.814 38.460 -0.049 0.000 1.124 113 Y HN 0.043 nan 8.280 nan 0.000 0.520 114 K N 5.620 125.903 120.400 -0.196 0.000 2.297 114 K HA 0.340 4.738 4.320 0.129 0.000 0.286 114 K C -1.071 175.443 176.600 -0.143 0.000 1.053 114 K CA -0.410 55.808 56.287 -0.114 0.000 0.940 114 K CB 0.613 33.049 32.500 -0.106 0.000 1.019 114 K HN 0.571 nan 8.250 nan 0.000 0.475 115 C N 5.337 124.636 119.300 -0.001 0.000 2.317 115 C HA 0.318 4.856 4.460 0.129 0.000 0.306 115 C C 0.211 175.245 174.990 0.073 0.000 1.087 115 C CA -1.061 57.970 59.018 0.022 0.000 1.529 115 C CB -0.868 26.917 27.740 0.075 0.000 1.880 115 C HN 0.729 nan 8.230 nan 0.000 0.417 116 L N 2.806 124.101 121.223 0.121 0.000 2.453 116 L HA 0.319 4.737 4.340 0.129 0.000 0.272 116 L C 1.348 178.378 176.870 0.266 0.000 1.182 116 L CA 0.400 55.353 54.840 0.187 0.000 0.858 116 L CB 0.274 42.483 42.059 0.250 0.000 1.120 116 L HN 0.812 nan 8.230 nan 0.000 0.474 117 G N 1.671 110.593 108.800 0.203 0.000 2.614 117 G HA2 0.102 4.139 3.960 0.129 0.000 0.239 117 G HA3 0.102 4.139 3.960 0.129 0.000 0.239 117 G C 0.803 175.810 174.900 0.177 0.000 1.240 117 G CA -0.467 44.760 45.100 0.211 0.000 0.842 117 G HN 0.695 nan 8.290 nan 0.000 0.584 118 I N 1.091 121.716 120.570 0.091 0.000 2.286 118 I HA -0.135 4.113 4.170 0.129 0.000 0.248 118 I C 2.334 178.349 176.117 -0.170 0.000 1.115 118 I CA 1.024 62.224 61.300 -0.166 0.000 1.392 118 I CB -0.253 37.591 38.000 -0.260 0.000 1.065 118 I HN 0.420 nan 8.210 nan 0.000 0.418 119 L N 0.411 121.551 121.223 -0.138 0.000 2.056 119 L HA -0.183 4.235 4.340 0.129 0.000 0.207 119 L C 1.974 178.769 176.870 -0.124 0.000 1.078 119 L CA 1.932 56.679 54.840 -0.155 0.000 0.749 119 L CB -1.151 40.869 42.059 -0.065 0.000 0.901 119 L HN 0.235 nan 8.230 nan 0.000 0.433 120 D N -1.132 119.259 120.400 -0.014 0.000 2.178 120 D HA -0.214 4.504 4.640 0.129 0.000 0.202 120 D C 1.981 178.318 176.300 0.063 0.000 0.974 120 D CA 1.165 55.190 54.000 0.042 0.000 0.841 120 D CB -0.216 40.636 40.800 0.088 0.000 0.953 120 D HN 0.392 nan 8.370 nan 0.000 0.478 121 F N 1.420 121.299 119.950 -0.117 0.000 2.084 121 F HA -0.093 4.515 4.527 0.134 0.000 0.296 121 F C 2.044 177.681 175.800 -0.272 0.000 1.111 121 F CA 1.089 58.986 58.000 -0.172 0.000 1.224 121 F CB -0.516 38.340 39.000 -0.239 0.000 0.991 121 F HN -0.135 nan 8.300 nan 0.000 0.471 122 L N -0.307 120.524 121.223 -0.653 0.000 2.083 122 L HA -0.235 4.183 4.340 0.129 0.000 0.209 122 L C 2.317 178.724 176.870 -0.772 0.000 1.083 122 L CA 1.825 56.054 54.840 -1.019 0.000 0.752 122 L CB -1.250 39.929 42.059 -1.466 0.000 0.899 122 L HN 0.168 nan 8.230 nan 0.000 0.433 123 T N -1.401 112.890 114.554 -0.438 0.000 2.746 123 T HA -0.256 4.172 4.350 0.129 0.000 0.267 123 T C 1.687 176.365 174.700 -0.037 0.000 1.039 123 T CA 1.427 63.505 62.100 -0.036 0.000 1.142 123 T CB -0.426 68.487 68.868 0.075 0.000 0.866 123 T HN 0.319 nan 8.240 nan 0.000 0.444 124 Y N 2.248 122.440 120.300 -0.181 0.000 2.128 124 Y HA -0.113 4.515 4.550 0.130 0.000 0.284 124 Y C 2.574 178.344 175.900 -0.217 0.000 1.154 124 Y CA 1.155 59.173 58.100 -0.137 0.000 1.149 124 Y CB -0.707 37.711 38.460 -0.069 0.000 0.976 124 Y HN 0.183 nan 8.280 nan 0.000 0.505 125 A N 0.589 123.207 122.820 -0.336 0.000 1.908 125 A HA -0.249 4.149 4.320 0.129 0.000 0.218 125 A C 2.365 179.788 177.584 -0.269 0.000 1.181 125 A CA 1.875 53.664 52.037 -0.413 0.000 0.627 125 A CB -0.862 17.758 19.000 -0.633 0.000 0.818 125 A HN 0.556 nan 8.150 nan 0.000 0.445 126 R N -0.621 119.778 120.500 -0.167 0.000 2.193 126 R HA -0.101 4.316 4.340 0.129 0.000 0.229 126 R C 1.933 178.185 176.300 -0.080 0.000 1.110 126 R CA 1.052 57.125 56.100 -0.045 0.000 0.988 126 R CB -0.435 29.943 30.300 0.131 0.000 0.871 126 R HN 0.500 nan 8.270 nan 0.000 0.458 127 G N 0.234 108.950 108.800 -0.141 0.000 2.813 127 G HA2 -0.057 3.980 3.960 0.129 0.000 0.209 127 G HA3 -0.057 3.980 3.960 0.129 0.000 0.209 127 G C 0.076 174.890 174.900 -0.143 0.000 1.150 127 G CA -0.080 44.937 45.100 -0.137 0.000 0.785 127 G HN 0.207 nan 8.290 nan 0.000 0.535 128 K N 0.522 120.825 120.400 -0.162 0.000 2.090 128 K HA 0.323 4.720 4.320 0.129 0.000 0.250 128 K C -2.540 174.043 176.600 -0.028 0.000 1.004 128 K CA -1.837 54.395 56.287 -0.092 0.000 0.919 128 K CB 0.559 33.000 32.500 -0.099 0.000 1.045 128 K HN -0.150 nan 8.250 nan 0.000 0.471 129 P HA -0.028 nan 4.420 nan 0.000 0.261 129 P C -0.785 176.548 177.300 0.055 0.000 1.183 129 P CA 0.482 63.618 63.100 0.059 0.000 0.761 129 P CB 0.325 32.096 31.700 0.119 0.000 0.785 130 L N 5.621 126.860 121.223 0.026 0.000 2.379 130 L HA 0.484 4.902 4.340 0.129 0.000 0.269 130 L C -1.571 175.314 176.870 0.025 0.000 1.084 130 L CA -2.011 52.828 54.840 -0.002 0.000 0.802 130 L CB 0.256 42.300 42.059 -0.024 0.000 1.175 130 L HN 0.285 nan 8.230 nan 0.000 0.448 131 P HA 0.311 nan 4.420 nan 0.000 0.276 131 P C -1.043 176.111 177.300 -0.243 0.000 1.244 131 P CA -0.416 62.577 63.100 -0.180 0.000 0.801 131 P CB 1.160 32.652 31.700 -0.346 0.000 1.006 132 V N 1.739 121.460 119.914 -0.321 0.000 2.513 132 V HA 0.326 4.524 4.120 0.129 0.000 0.299 132 V C -0.757 175.103 176.094 -0.389 0.000 1.035 132 V CA -0.499 61.640 62.300 -0.269 0.000 0.889 132 V CB 0.923 32.619 31.823 -0.212 0.000 0.988 132 V HN 0.406 nan 8.190 nan 0.000 0.440 133 Y N 4.743 124.990 120.300 -0.088 0.000 2.377 133 Y HA 0.759 5.386 4.550 0.128 0.000 0.339 133 Y C 0.095 175.923 175.900 -0.120 0.000 1.011 133 Y CA -0.722 57.360 58.100 -0.029 0.000 1.093 133 Y CB 1.624 40.135 38.460 0.084 0.000 1.201 133 Y HN 0.394 nan 8.280 nan 0.000 0.455 134 I N 4.456 125.059 120.570 0.055 0.000 2.607 134 I HA 0.325 4.572 4.170 0.129 0.000 0.290 134 I C -1.235 174.875 176.117 -0.011 0.000 1.129 134 I CA -0.829 60.473 61.300 0.003 0.000 1.042 134 I CB 2.147 40.155 38.000 0.014 0.000 1.242 134 I HN 0.412 nan 8.210 nan 0.000 0.421 135 I N 6.243 126.765 120.570 -0.080 0.000 2.321 135 I HA 0.453 4.701 4.170 0.129 0.000 0.291 135 I C -0.298 175.823 176.117 0.007 0.000 0.998 135 I CA -0.610 60.624 61.300 -0.111 0.000 1.227 135 I CB 1.627 39.445 38.000 -0.303 0.000 1.368 135 I HN 0.184 nan 8.210 nan 0.000 0.466 136 V N 5.665 125.594 119.914 0.025 0.000 2.577 136 V HA 0.427 4.625 4.120 0.129 0.000 0.303 136 V C -0.014 176.095 176.094 0.025 0.000 1.042 136 V CA -0.514 61.814 62.300 0.047 0.000 0.872 136 V CB 2.237 34.089 31.823 0.049 0.000 0.998 136 V HN 0.757 nan 8.190 nan 0.000 0.423 137 T N 4.068 118.635 114.554 0.021 0.000 2.823 137 T HA 0.723 5.150 4.350 0.129 0.000 0.279 137 T C -0.565 174.124 174.700 -0.018 0.000 0.998 137 T CA -0.486 61.616 62.100 0.004 0.000 0.994 137 T CB 1.789 70.658 68.868 0.002 0.000 0.960 137 T HN 0.393 nan 8.240 nan 0.000 0.448 138 V N 2.633 122.552 119.914 0.009 0.000 2.569 138 V HA 0.716 4.913 4.120 0.129 0.000 0.301 138 V C 0.844 177.039 176.094 0.168 0.000 1.044 138 V CA 0.094 62.392 62.300 -0.003 0.000 0.874 138 V CB 0.859 32.653 31.823 -0.049 0.000 1.002 138 V HN 1.242 nan 8.190 nan 0.000 0.424 139 G N 4.364 113.228 108.800 0.106 0.000 2.543 139 G HA2 -0.206 3.832 3.960 0.129 0.000 0.286 139 G HA3 -0.206 3.832 3.960 0.129 0.000 0.286 139 G C 0.827 175.735 174.900 0.014 0.000 1.153 139 G CA 1.027 46.187 45.100 0.100 0.000 0.968 139 G HN 1.846 nan 8.290 nan 0.000 0.544 140 V N -2.430 117.409 119.914 -0.126 0.000 3.578 140 V HA 0.690 4.888 4.120 0.129 0.000 0.290 140 V C 0.657 176.406 176.094 -0.574 0.000 1.376 140 V CA 0.346 62.441 62.300 -0.342 0.000 1.083 140 V CB -0.243 31.326 31.823 -0.423 0.000 0.911 140 V HN 0.568 nan 8.190 nan 0.000 0.433 141 F N 1.517 121.421 119.950 -0.077 0.000 2.405 141 F HA 0.648 5.271 4.527 0.159 0.000 0.355 141 F C 0.808 176.523 175.800 -0.141 0.000 1.121 141 F CA -0.337 57.554 58.000 -0.181 0.000 1.112 141 F CB 1.663 40.517 39.000 -0.243 0.000 1.126 141 F HN -0.117 nan 8.300 nan 0.000 0.481 142 T N 4.081 118.644 114.554 0.016 0.000 2.837 142 T HA 0.643 5.071 4.350 0.129 0.000 0.285 142 T C -0.135 174.584 174.700 0.031 0.000 0.984 142 T CA -0.723 61.390 62.100 0.022 0.000 1.049 142 T CB 1.088 69.977 68.868 0.034 0.000 0.947 142 T HN 0.407 nan 8.240 nan 0.000 0.472 143 R N 0.556 121.071 120.500 0.024 0.000 2.807 143 R HA 0.681 5.099 4.340 0.129 0.000 0.276 143 R C 0.148 176.508 176.300 0.100 0.000 0.979 143 R CA -0.622 55.499 56.100 0.036 0.000 0.928 143 R CB 1.667 31.950 30.300 -0.028 0.000 1.191 143 R HN 0.782 nan 8.270 nan 0.000 0.471 144 G N 0.657 109.583 108.800 0.209 0.000 2.322 144 G HA2 0.514 4.551 3.960 0.129 0.000 0.309 144 G HA3 0.514 4.551 3.960 0.129 0.000 0.309 144 G C -1.092 173.957 174.900 0.248 0.000 1.121 144 G CA -0.326 44.934 45.100 0.266 0.000 0.886 144 G HN 0.305 nan 8.290 nan 0.000 0.447 145 V N 3.770 123.803 119.914 0.199 0.000 2.487 145 V HA 0.440 4.637 4.120 0.129 0.000 0.298 145 V C -0.232 175.959 176.094 0.161 0.000 1.028 145 V CA -0.608 61.794 62.300 0.169 0.000 0.860 145 V CB 1.697 33.557 31.823 0.062 0.000 0.991 145 V HN 0.656 nan 8.190 nan 0.000 0.427 146 I N 4.736 125.432 120.570 0.209 0.000 2.382 146 I HA 0.379 4.627 4.170 0.129 0.000 0.286 146 I C -0.421 175.745 176.117 0.081 0.000 1.002 146 I CA -0.798 60.542 61.300 0.066 0.000 1.135 146 I CB 1.980 40.016 38.000 0.060 0.000 1.288 146 I HN 0.279 nan 8.210 nan 0.000 0.448 147 V N 6.451 126.338 119.914 -0.046 0.000 2.389 147 V HA 0.533 4.730 4.120 0.129 0.000 0.264 147 V C 0.639 176.717 176.094 -0.028 0.000 1.049 147 V CA -0.109 62.191 62.300 -0.000 0.000 0.932 147 V CB 0.673 32.483 31.823 -0.023 0.000 1.011 147 V HN 0.846 nan 8.190 nan 0.000 0.475 148 A N 5.246 128.090 122.820 0.039 0.000 2.347 148 A HA 0.681 5.079 4.320 0.129 0.000 0.301 148 A C 1.092 178.677 177.584 0.002 0.000 1.163 148 A CA -0.717 51.343 52.037 0.038 0.000 0.860 148 A CB 1.008 20.113 19.000 0.175 0.000 1.367 148 A HN 0.708 nan 8.150 nan 0.000 0.461 149 R N -0.383 120.117 120.500 -0.001 0.000 2.083 149 R HA -0.134 4.284 4.340 0.129 0.000 0.237 149 R C 1.833 178.104 176.300 -0.049 0.000 1.137 149 R CA 1.941 58.025 56.100 -0.027 0.000 0.951 149 R CB -0.247 30.043 30.300 -0.017 0.000 0.851 149 R HN 0.791 nan 8.270 nan 0.000 0.434 150 G N -1.019 107.765 108.800 -0.027 0.000 2.796 150 G HA2 0.379 4.417 3.960 0.129 0.000 0.210 150 G HA3 0.379 4.417 3.960 0.129 0.000 0.210 150 G C -0.077 174.756 174.900 -0.112 0.000 1.146 150 G CA 0.479 45.546 45.100 -0.055 0.000 0.779 150 G HN 0.443 nan 8.290 nan 0.000 0.535 151 A N -1.314 121.424 122.820 -0.137 0.000 2.601 151 A HA 0.699 5.096 4.320 0.129 0.000 0.291 151 A C -1.034 176.373 177.584 -0.295 0.000 1.075 151 A CA -0.431 51.433 52.037 -0.287 0.000 0.671 151 A CB 0.839 19.555 19.000 -0.473 0.000 1.277 151 A HN 0.024 nan 8.150 nan 0.000 0.417 152 T N 1.349 115.717 114.554 -0.310 0.000 2.779 152 T HA 0.588 5.015 4.350 0.129 0.000 0.280 152 T C -1.416 173.142 174.700 -0.238 0.000 0.987 152 T CA 0.227 62.249 62.100 -0.131 0.000 0.966 152 T CB 0.267 69.177 68.868 0.071 0.000 0.933 152 T HN 0.348 nan 8.240 nan 0.000 0.442 153 Y N 1.639 122.000 120.300 0.101 0.000 2.335 153 Y HA 0.502 5.129 4.550 0.128 0.000 0.339 153 Y C 0.062 176.058 175.900 0.160 0.000 0.987 153 Y CA -0.994 57.195 58.100 0.149 0.000 1.140 153 Y CB 1.096 39.683 38.460 0.211 0.000 1.173 153 Y HN 0.286 nan 8.280 nan 0.000 0.486 154 V N 5.548 125.614 119.914 0.255 0.000 2.334 154 V HA 0.177 4.374 4.120 0.129 0.000 0.281 154 V C -0.654 175.552 176.094 0.187 0.000 1.016 154 V CA -0.897 61.521 62.300 0.196 0.000 0.832 154 V CB 0.550 32.450 31.823 0.128 0.000 0.999 154 V HN 0.562 nan 8.190 nan 0.000 0.439 155 F N 4.682 124.542 119.950 -0.150 0.000 2.411 155 F HA 0.547 5.152 4.527 0.129 0.000 0.355 155 F C 0.019 175.745 175.800 -0.123 0.000 1.117 155 F CA -0.351 57.420 58.000 -0.381 0.000 1.139 155 F CB 0.818 39.151 39.000 -1.112 0.000 1.120 155 F HN 0.473 nan 8.300 nan 0.000 0.493 156 D N 8.852 128.896 120.400 -0.593 0.000 2.471 156 D HA 0.299 5.017 4.640 0.129 0.000 0.245 156 D C -2.085 173.808 176.300 -0.679 0.000 1.116 156 D CA -2.227 51.513 54.000 -0.432 0.000 0.853 156 D CB 2.281 43.063 40.800 -0.031 0.000 1.123 156 D HN 0.284 nan 8.370 nan 0.000 0.540 157 P HA -0.043 nan 4.420 nan 0.000 0.245 157 P C 0.268 177.525 177.300 -0.072 0.000 1.212 157 P CA 0.360 63.208 63.100 -0.420 0.000 0.774 157 P CB 0.043 31.634 31.700 -0.181 0.000 0.999 158 H N -1.076 117.909 119.070 -0.143 0.000 2.567 158 H HA 0.352 4.990 4.556 0.138 0.000 0.345 158 H C -0.777 174.518 175.328 -0.054 0.000 1.169 158 H CA -0.454 55.561 56.048 -0.055 0.000 1.227 158 H CB 0.418 30.181 29.762 0.001 0.000 1.607 158 H HN -0.358 nan 8.280 nan 0.000 0.534 159 T N 2.554 116.961 114.554 -0.245 0.000 2.934 159 T HA 0.197 4.625 4.350 0.129 0.000 0.306 159 T C 0.544 174.960 174.700 -0.473 0.000 1.042 159 T CA 0.925 62.877 62.100 -0.248 0.000 1.145 159 T CB -0.011 68.805 68.868 -0.086 0.000 0.982 159 T HN 0.800 nan 8.240 nan 0.000 0.544 160 T N -0.519 113.900 114.554 -0.225 0.000 2.858 160 T HA 0.372 4.800 4.350 0.129 0.000 0.285 160 T C 0.589 175.260 174.700 -0.047 0.000 1.052 160 T CA -0.927 61.096 62.100 -0.129 0.000 1.009 160 T CB 1.440 70.312 68.868 0.007 0.000 1.241 160 T HN 0.290 nan 8.240 nan 0.000 0.542 161 D N 0.036 120.426 120.400 -0.017 0.000 2.264 161 D HA 0.025 4.742 4.640 0.129 0.000 0.208 161 D C 1.785 178.034 176.300 -0.085 0.000 0.966 161 D CA 0.829 54.805 54.000 -0.041 0.000 0.864 161 D CB -0.004 40.780 40.800 -0.027 0.000 0.933 161 D HN 0.440 nan 8.370 nan 0.000 0.499 162 L N -0.917 120.227 121.223 -0.133 0.000 2.416 162 L HA 0.105 4.523 4.340 0.129 0.000 0.216 162 L C 0.812 177.667 176.870 -0.025 0.000 1.098 162 L CA 0.145 54.908 54.840 -0.128 0.000 0.840 162 L CB 0.411 42.316 42.059 -0.256 0.000 0.981 162 L HN -0.177 nan 8.230 nan 0.000 0.462 163 S N -1.175 114.533 115.700 0.013 0.000 2.668 163 S HA 0.555 5.102 4.470 0.129 0.000 0.277 163 S C 0.491 175.083 174.600 -0.013 0.000 1.170 163 S CA -0.177 58.025 58.200 0.004 0.000 0.994 163 S CB 1.834 65.038 63.200 0.008 0.000 1.051 163 S HN 0.124 nan 8.310 nan 0.000 0.484 164 A N 3.826 126.636 122.820 -0.015 0.000 1.969 164 A HA 0.159 4.557 4.320 0.129 0.000 0.218 164 A C 0.685 178.267 177.584 -0.005 0.000 1.169 164 A CA 1.158 53.189 52.037 -0.009 0.000 0.635 164 A CB -0.371 18.630 19.000 0.001 0.000 0.810 164 A HN 0.750 nan 8.150 nan 0.000 0.445 165 E N -0.874 119.321 120.200 -0.007 0.000 2.280 165 E HA 0.595 5.022 4.350 0.129 0.000 0.264 165 E C 0.207 176.787 176.600 -0.033 0.000 1.064 165 E CA 0.072 56.473 56.400 0.001 0.000 0.900 165 E CB 0.693 30.399 29.700 0.009 0.000 1.123 165 E HN 0.382 nan 8.360 nan 0.000 0.418 166 A N 0.973 123.776 122.820 -0.029 0.000 2.555 166 A HA 0.449 4.847 4.320 0.129 0.000 0.233 166 A C -0.137 177.366 177.584 -0.134 0.000 1.060 166 A CA 0.728 52.694 52.037 -0.118 0.000 0.759 166 A CB -0.192 18.762 19.000 -0.077 0.000 0.995 166 A HN 0.558 nan 8.150 nan 0.000 0.506 167 A N 1.444 124.107 122.820 -0.263 0.000 2.589 167 A HA 0.595 4.993 4.320 0.129 0.000 0.296 167 A C -0.936 176.415 177.584 -0.388 0.000 1.062 167 A CA -0.457 51.375 52.037 -0.341 0.000 0.686 167 A CB 1.102 19.765 19.000 -0.563 0.000 1.282 167 A HN 1.306 nan 8.150 nan 0.000 0.404 168 V N 1.921 121.674 119.914 -0.268 0.000 2.407 168 V HA 0.347 4.544 4.120 0.129 0.000 0.278 168 V C -1.130 174.786 176.094 -0.296 0.000 1.037 168 V CA -0.141 62.074 62.300 -0.141 0.000 0.900 168 V CB 0.455 32.329 31.823 0.086 0.000 0.983 168 V HN 0.685 nan 8.190 nan 0.000 0.459 169 Y N 3.398 123.748 120.300 0.084 0.000 2.367 169 Y HA 0.446 5.073 4.550 0.129 0.000 0.342 169 Y C 0.263 176.197 175.900 0.057 0.000 0.979 169 Y CA -0.750 57.399 58.100 0.082 0.000 1.161 169 Y CB 1.392 39.929 38.460 0.129 0.000 1.155 169 Y HN 0.377 nan 8.280 nan 0.000 0.503 170 V N 4.053 124.035 119.914 0.113 0.000 2.353 170 V HA 0.154 4.352 4.120 0.129 0.000 0.264 170 V C -0.159 175.886 176.094 -0.082 0.000 1.049 170 V CA -0.706 61.558 62.300 -0.061 0.000 0.896 170 V CB -0.163 31.640 31.823 -0.032 0.000 1.025 170 V HN 0.854 nan 8.190 nan 0.000 0.475 171 C N 4.183 123.397 119.300 -0.143 0.000 2.295 171 C HA 0.347 4.885 4.460 0.129 0.000 0.331 171 C C 1.430 176.336 174.990 -0.140 0.000 1.280 171 C CA -0.668 58.304 59.018 -0.077 0.000 1.746 171 C CB 0.698 28.427 27.740 -0.018 0.000 2.328 171 C HN 0.832 nan 8.230 nan 0.000 0.521 172 D N 1.431 121.768 120.400 -0.106 0.000 2.312 172 D HA 0.032 4.750 4.640 0.129 0.000 0.211 172 D C 0.445 176.645 176.300 -0.166 0.000 0.964 172 D CA 1.368 55.291 54.000 -0.128 0.000 0.877 172 D CB 0.136 40.883 40.800 -0.089 0.000 0.924 172 D HN 0.887 nan 8.370 nan 0.000 0.515 173 D N -2.642 117.667 120.400 -0.151 0.000 2.665 173 D HA 0.076 4.794 4.640 0.129 0.000 0.287 173 D C -0.030 176.216 176.300 -0.089 0.000 1.266 173 D CA -0.729 53.140 54.000 -0.218 0.000 0.830 173 D CB -0.033 40.675 40.800 -0.153 0.000 1.356 173 D HN -0.311 nan 8.370 nan 0.000 0.437 174 F N 0.018 119.918 119.950 -0.084 0.000 2.293 174 F HA 0.007 4.613 4.527 0.131 0.000 0.300 174 F C 2.418 178.160 175.800 -0.097 0.000 1.086 174 F CA 1.019 58.961 58.000 -0.097 0.000 1.375 174 F CB -1.110 37.830 39.000 -0.100 0.000 1.045 174 F HN 0.391 nan 8.300 nan 0.000 0.516 175 T N -0.369 114.238 114.554 0.088 0.000 2.684 175 T HA -0.218 4.209 4.350 0.129 0.000 0.267 175 T C 1.862 176.564 174.700 0.003 0.000 1.036 175 T CA 1.775 63.886 62.100 0.019 0.000 1.148 175 T CB -0.260 68.610 68.868 0.004 0.000 0.863 175 T HN 0.325 nan 8.240 nan 0.000 0.436 176 E N 0.715 120.925 120.200 0.016 0.000 2.072 176 E HA -0.026 4.402 4.350 0.129 0.000 0.191 176 E C 2.567 179.168 176.600 0.002 0.000 0.985 176 E CA 0.863 57.279 56.400 0.027 0.000 0.801 176 E CB -0.203 29.517 29.700 0.033 0.000 0.750 176 E HN 0.473 nan 8.360 nan 0.000 0.452 177 A N 1.166 123.995 122.820 0.015 0.000 1.877 177 A HA -0.188 4.210 4.320 0.129 0.000 0.216 177 A C 2.166 179.683 177.584 -0.112 0.000 1.186 177 A CA 1.173 53.201 52.037 -0.016 0.000 0.620 177 A CB -0.608 18.435 19.000 0.070 0.000 0.822 177 A HN 0.143 nan 8.150 nan 0.000 0.443 178 I N -0.773 119.728 120.570 -0.115 0.000 2.226 178 I HA -0.223 4.024 4.170 0.129 0.000 0.245 178 I C 2.822 178.807 176.117 -0.219 0.000 1.100 178 I CA 1.429 62.612 61.300 -0.195 0.000 1.374 178 I CB -0.267 37.599 38.000 -0.223 0.000 1.057 178 I HN 0.394 nan 8.210 nan 0.000 0.413 179 S N 0.544 116.133 115.700 -0.184 0.000 2.365 179 S HA -0.257 4.290 4.470 0.129 0.000 0.225 179 S C 2.249 176.479 174.600 -0.617 0.000 1.039 179 S CA 1.647 59.715 58.200 -0.221 0.000 1.033 179 S CB -0.281 62.896 63.200 -0.039 0.000 0.887 179 S HN 0.494 nan 8.310 nan 0.000 0.447 180 A N 1.215 123.590 122.820 -0.742 0.000 1.908 180 A HA 0.007 4.404 4.320 0.129 0.000 0.218 180 A C 2.150 179.236 177.584 -0.829 0.000 1.181 180 A CA 1.527 52.844 52.037 -1.198 0.000 0.627 180 A CB -0.771 17.868 19.000 -0.601 0.000 0.818 180 A HN 0.594 nan 8.150 nan 0.000 0.445 181 L N -0.434 120.519 121.223 -0.449 0.000 2.376 181 L HA -0.020 4.398 4.340 0.129 0.000 0.219 181 L C 1.436 178.193 176.870 -0.189 0.000 1.133 181 L CA 0.793 55.465 54.840 -0.281 0.000 0.816 181 L CB -0.044 41.989 42.059 -0.042 0.000 0.933 181 L HN 0.236 nan 8.230 nan 0.000 0.449 182 S N -0.741 114.863 115.700 -0.160 0.000 2.583 182 S HA 0.218 4.766 4.470 0.129 0.000 0.239 182 S C 0.262 174.992 174.600 0.217 0.000 0.966 182 S CA -0.525 57.774 58.200 0.166 0.000 0.973 182 S CB -0.088 63.162 63.200 0.083 0.000 0.794 182 S HN 0.370 nan 8.310 nan 0.000 0.463 183 F N 0.112 119.912 119.950 -0.250 0.000 3.093 183 F HA -0.286 4.317 4.527 0.126 0.000 0.287 183 F C 0.071 175.817 175.800 -0.091 0.000 0.882 183 F CA -0.009 57.874 58.000 -0.194 0.000 1.063 183 F CB -2.672 36.299 39.000 -0.048 0.000 1.097 183 F HN 0.231 nan 8.300 nan 0.000 0.604 184 F N -1.846 118.104 119.950 -0.000 0.000 3.090 184 F HA -0.332 4.274 4.527 0.131 0.000 0.282 184 F C 0.907 176.718 175.800 0.018 0.000 0.923 184 F CA 1.104 59.084 58.000 -0.033 0.000 0.977 184 F CB -2.200 36.748 39.000 -0.087 0.000 0.954 184 F HN 0.257 nan 8.300 nan 0.000 0.695 185 T N -3.048 111.592 114.554 0.144 0.000 2.555 185 T HA 0.685 5.113 4.350 0.129 0.000 0.234 185 T C -0.300 174.445 174.700 0.075 0.000 0.837 185 T CA -0.538 61.627 62.100 0.109 0.000 1.163 185 T CB 2.243 71.172 68.868 0.102 0.000 1.556 185 T HN 0.093 nan 8.240 nan 0.000 0.520 189 G N 1.671 110.537 108.800 0.110 0.000 2.442 189 G HA2 -0.214 3.824 3.960 0.129 0.000 0.219 189 G HA3 -0.214 3.824 3.960 0.129 0.000 0.219 189 G C 0.867 175.837 174.900 0.117 0.000 1.141 189 G CA 1.557 46.715 45.100 0.097 0.000 0.763 189 G HN 0.389 nan 8.290 nan 0.000 0.554 190 D N -1.012 119.473 120.400 0.142 0.000 2.369 190 D HA 0.122 4.839 4.640 0.129 0.000 0.211 190 D C -0.038 176.376 176.300 0.189 0.000 1.077 190 D CA -0.596 53.481 54.000 0.128 0.000 0.842 190 D CB 0.162 41.013 40.800 0.086 0.000 0.947 190 D HN 0.218 nan 8.370 nan 0.000 0.509 191 F N 1.984 122.008 119.950 0.122 0.000 2.543 191 F HA 0.176 4.789 4.527 0.142 0.000 0.375 191 F C -0.573 175.370 175.800 0.238 0.000 1.075 191 F CA -0.144 57.954 58.000 0.163 0.000 1.225 191 F CB 0.237 39.316 39.000 0.130 0.000 1.099 191 F HN -0.177 nan 8.300 nan 0.000 0.561 192 Y N 7.658 127.708 120.300 -0.416 0.000 2.441 192 Y HA 0.414 5.038 4.550 0.123 0.000 0.334 192 Y C -1.798 173.873 175.900 -0.382 0.000 1.061 192 Y CA -1.369 56.578 58.100 -0.256 0.000 1.032 192 Y CB 0.913 39.283 38.460 -0.150 0.000 1.266 192 Y HN 0.580 nan 8.280 nan 0.000 0.441 193 Y N 2.170 121.868 120.300 -1.003 0.000 2.570 193 Y HA 0.792 5.420 4.550 0.129 0.000 0.345 193 Y C -1.801 173.634 175.900 -0.776 0.000 1.014 193 Y CA -1.307 56.359 58.100 -0.723 0.000 1.063 193 Y CB 2.073 40.310 38.460 -0.372 0.000 1.272 193 Y HN 0.548 nan 8.280 nan 0.000 0.477 194 D N 1.556 121.734 120.400 -0.369 0.000 2.575 194 D HA 0.675 5.392 4.640 0.129 0.000 0.250 194 D C -1.575 174.707 176.300 -0.030 0.000 1.279 194 D CA -0.167 53.663 54.000 -0.284 0.000 0.925 194 D CB 1.520 42.221 40.800 -0.166 0.000 1.261 194 D HN 1.025 nan 8.370 nan 0.000 0.567 195 A N 2.258 125.085 122.820 0.010 0.000 2.435 195 A HA 0.793 5.190 4.320 0.129 0.000 0.304 195 A C -0.985 176.693 177.584 0.157 0.000 1.064 195 A CA -0.641 51.440 52.037 0.073 0.000 0.727 195 A CB 1.589 20.573 19.000 -0.027 0.000 1.284 195 A HN 0.730 nan 8.150 nan 0.000 0.415 196 V N -0.086 119.934 119.914 0.177 0.000 2.789 196 V HA 0.716 4.914 4.120 0.129 0.000 0.311 196 V C -0.387 175.809 176.094 0.170 0.000 1.073 196 V CA -0.897 61.551 62.300 0.247 0.000 0.921 196 V CB 1.139 33.074 31.823 0.186 0.000 1.009 196 V HN 0.813 nan 8.190 nan 0.000 0.426 197 L N 3.071 124.411 121.223 0.195 0.000 2.436 197 L HA 0.616 5.034 4.340 0.129 0.000 0.265 197 L C -0.335 176.452 176.870 -0.139 0.000 1.168 197 L CA -0.565 54.246 54.840 -0.047 0.000 0.815 197 L CB 1.267 43.230 42.059 -0.161 0.000 1.109 197 L HN 0.530 nan 8.230 nan 0.000 0.462 198 V N 2.104 121.812 119.914 -0.344 0.000 2.444 198 V HA 0.281 4.479 4.120 0.129 0.000 0.294 198 V C -0.949 174.723 176.094 -0.704 0.000 1.022 198 V CA -0.536 61.471 62.300 -0.489 0.000 0.850 198 V CB 1.219 32.624 31.823 -0.696 0.000 0.992 198 V HN 0.396 nan 8.190 nan 0.000 0.426 199 Y N 4.727 124.723 120.300 -0.507 0.000 2.504 199 Y HA 0.579 5.206 4.550 0.129 0.000 0.339 199 Y C -0.088 175.560 175.900 -0.420 0.000 0.974 199 Y CA -0.441 57.329 58.100 -0.551 0.000 1.232 199 Y CB 0.730 38.857 38.460 -0.556 0.000 1.108 199 Y HN 0.501 nan 8.280 nan 0.000 0.509 200 F N 1.015 120.834 119.950 -0.219 0.000 2.377 200 F HA 0.588 5.192 4.527 0.129 0.000 0.328 200 F C 0.632 176.264 175.800 -0.279 0.000 1.094 200 F CA -0.558 57.182 58.000 -0.434 0.000 1.093 200 F CB 1.800 40.010 39.000 -1.317 0.000 1.214 200 F HN 0.178 nan 8.300 nan 0.000 0.518 201 T N 2.153 116.753 114.554 0.076 0.000 2.933 201 T HA 0.356 4.784 4.350 0.129 0.000 0.305 201 T C -0.843 173.962 174.700 0.175 0.000 1.092 201 T CA -0.787 61.409 62.100 0.160 0.000 1.008 201 T CB 1.027 70.000 68.868 0.176 0.000 1.102 201 T HN 0.646 nan 8.240 nan 0.000 0.469 202 R N 2.368 123.011 120.500 0.238 0.000 2.389 202 R HA 0.538 4.956 4.340 0.129 0.000 0.295 202 R C -0.953 175.414 176.300 0.111 0.000 1.075 202 R CA -0.264 55.941 56.100 0.176 0.000 1.005 202 R CB 0.092 30.484 30.300 0.154 0.000 0.987 202 R HN 0.649 nan 8.270 nan 0.000 0.452 203 C N 4.091 123.446 119.300 0.092 0.000 2.408 203 C HA 0.409 4.946 4.460 0.129 0.000 0.321 203 C C 1.306 176.327 174.990 0.051 0.000 1.245 203 C CA -0.955 58.103 59.018 0.067 0.000 1.523 203 C CB 1.566 29.345 27.740 0.066 0.000 2.178 203 C HN 0.901 nan 8.230 nan 0.000 0.488 204 R N 1.144 121.667 120.500 0.038 0.000 2.092 204 R HA 0.000 4.418 4.340 0.129 0.000 0.231 204 R C 1.097 177.413 176.300 0.027 0.000 1.119 204 R CA 1.108 57.225 56.100 0.028 0.000 0.970 204 R CB -0.533 29.780 30.300 0.021 0.000 0.864 204 R HN 0.918 nan 8.270 nan 0.000 0.440 205 T N -4.109 110.461 114.554 0.027 0.000 2.883 205 T HA 0.206 4.634 4.350 0.129 0.000 0.301 205 T C 0.778 175.492 174.700 0.024 0.000 1.158 205 T CA -0.326 61.788 62.100 0.023 0.000 1.007 205 T CB 2.061 70.939 68.868 0.017 0.000 1.186 205 T HN 0.098 nan 8.240 nan 0.000 0.499 206 T N -0.149 114.417 114.554 0.020 0.000 3.148 206 T HA 0.208 4.636 4.350 0.129 0.000 0.253 206 T C 0.843 175.547 174.700 0.007 0.000 1.134 206 T CA -0.029 62.081 62.100 0.015 0.000 1.051 206 T CB -0.516 68.359 68.868 0.012 0.000 0.959 206 T HN 0.562 nan 8.240 nan 0.000 0.525 207 L N 1.947 123.175 121.223 0.008 0.000 2.466 207 L HA 0.560 4.978 4.340 0.129 0.000 0.248 207 L C -0.245 176.628 176.870 0.004 0.000 1.240 207 L CA -0.351 54.491 54.840 0.004 0.000 1.180 207 L CB -0.142 41.919 42.059 0.005 0.000 1.413 207 L HN 0.364 nan 8.230 nan 0.000 0.406 208 I N 0.974 121.546 120.570 0.002 0.000 2.533 208 I HA 0.298 4.546 4.170 0.129 0.000 0.290 208 I C 0.547 176.661 176.117 -0.005 0.000 1.056 208 I CA -0.262 61.039 61.300 0.002 0.000 1.057 208 I CB 2.164 40.169 38.000 0.007 0.000 1.240 208 I HN 0.430 nan 8.210 nan 0.000 0.423 209 S N 6.600 122.297 115.700 -0.005 0.000 2.600 209 S HA 0.384 4.931 4.470 0.129 0.000 0.265 209 S C -1.970 172.621 174.600 -0.014 0.000 1.325 209 S CA -0.777 57.418 58.200 -0.009 0.000 1.002 209 S CB 0.941 64.137 63.200 -0.006 0.000 0.921 209 S HN 0.509 nan 8.310 nan 0.000 0.554 210 P HA -0.154 nan 4.420 nan 0.000 0.215 210 P C 1.893 179.183 177.300 -0.016 0.000 1.157 210 P CA 2.001 65.087 63.100 -0.024 0.000 0.874 210 P CB -0.291 31.395 31.700 -0.024 0.000 0.790 211 S N 0.260 115.953 115.700 -0.010 0.000 2.368 211 S HA -0.205 4.343 4.470 0.129 0.000 0.225 211 S C 1.905 176.504 174.600 -0.002 0.000 1.030 211 S CA 1.296 59.493 58.200 -0.006 0.000 0.999 211 S CB -1.374 61.823 63.200 -0.004 0.000 0.844 211 S HN 0.370 nan 8.310 nan 0.000 0.459 212 E N 1.371 121.571 120.200 -0.000 0.000 2.106 212 E HA -0.101 4.326 4.350 0.129 0.000 0.192 212 E C 2.108 178.713 176.600 0.009 0.000 0.984 212 E CA 0.968 57.371 56.400 0.005 0.000 0.806 212 E CB -0.560 29.143 29.700 0.006 0.000 0.750 212 E HN 0.462 nan 8.360 nan 0.000 0.458 213 L N 1.306 122.532 121.223 0.005 0.000 2.017 213 L HA -0.132 4.286 4.340 0.129 0.000 0.208 213 L C 2.352 179.232 176.870 0.016 0.000 1.073 213 L CA 1.423 56.269 54.840 0.010 0.000 0.745 213 L CB -0.666 41.387 42.059 -0.010 0.000 0.894 213 L HN 0.208 nan 8.230 nan 0.000 0.432 214 L N -1.276 119.949 121.223 0.004 0.000 2.083 214 L HA -0.123 4.295 4.340 0.129 0.000 0.209 214 L C 2.378 179.256 176.870 0.014 0.000 1.083 214 L CA 1.639 56.482 54.840 0.005 0.000 0.752 214 L CB -0.645 41.410 42.059 -0.007 0.000 0.899 214 L HN 0.119 nan 8.230 nan 0.000 0.433 215 V N -0.431 119.490 119.914 0.013 0.000 2.343 215 V HA -0.341 3.856 4.120 0.129 0.000 0.247 215 V C 2.575 178.686 176.094 0.029 0.000 1.051 215 V CA 1.994 64.304 62.300 0.017 0.000 1.036 215 V CB -0.651 31.179 31.823 0.012 0.000 0.654 215 V HN 0.641 nan 8.190 nan 0.000 0.451 216 Q N -0.289 119.531 119.800 0.034 0.000 2.096 216 Q HA -0.157 4.260 4.340 0.129 0.000 0.204 216 Q C 1.168 177.212 176.000 0.074 0.000 0.982 216 Q CA 1.402 57.232 55.803 0.046 0.000 0.850 216 Q CB -0.045 28.721 28.738 0.048 0.000 0.901 216 Q HN 0.598 nan 8.270 nan 0.000 0.422 220 Q N -0.837 118.958 119.800 -0.009 0.000 2.046 220 Q HA -0.110 4.308 4.340 0.129 0.000 0.200 220 Q C 1.123 176.979 176.000 -0.239 0.000 0.975 220 Q CA 1.548 57.258 55.803 -0.156 0.000 0.836 220 Q CB 0.046 28.635 28.738 -0.249 0.000 0.896 220 Q HN 0.439 nan 8.270 nan 0.000 0.428 221 Y N -0.428 119.917 120.300 0.075 0.000 2.522 221 Y HA 0.237 4.865 4.550 0.131 0.000 0.277 221 Y C 0.297 176.228 175.900 0.053 0.000 1.104 221 Y CA 0.099 58.257 58.100 0.095 0.000 1.260 221 Y CB 0.652 39.192 38.460 0.133 0.000 1.151 221 Y HN -0.069 nan 8.280 nan 0.000 0.539 222 K N 1.350 121.845 120.400 0.159 0.000 3.071 222 K HA -0.237 4.161 4.320 0.129 0.000 0.262 222 K C -1.044 175.607 176.600 0.085 0.000 0.977 222 K CA 0.924 57.264 56.287 0.087 0.000 0.721 222 K CB -1.177 31.362 32.500 0.066 0.000 1.293 222 K HN 0.190 nan 8.250 nan 0.000 0.475 223 D N 0.197 120.636 120.400 0.065 0.000 2.453 223 D HA 0.175 4.893 4.640 0.129 0.000 0.238 223 D C -1.519 174.770 176.300 -0.019 0.000 1.088 223 D CA -2.434 51.597 54.000 0.051 0.000 0.854 223 D CB 1.370 42.222 40.800 0.086 0.000 1.076 223 D HN -0.112 nan 8.370 nan 0.000 0.533 224 P HA -0.025 nan 4.420 nan 0.000 0.231 224 P C 0.420 177.737 177.300 0.028 0.000 1.158 224 P CA 0.412 63.524 63.100 0.020 0.000 0.763 224 P CB 0.551 32.277 31.700 0.043 0.000 0.805 225 D N -0.262 120.185 120.400 0.080 0.000 2.347 225 D HA 0.028 4.746 4.640 0.129 0.000 0.215 225 D C 0.992 177.328 176.300 0.059 0.000 0.976 225 D CA 0.258 54.350 54.000 0.153 0.000 0.884 225 D CB -0.310 40.728 40.800 0.397 0.000 0.915 225 D HN 0.266 nan 8.370 nan 0.000 0.526 226 I N 1.444 121.914 120.570 -0.166 0.000 2.710 226 I HA -0.101 4.147 4.170 0.129 0.000 0.286 226 I C 0.746 176.811 176.117 -0.085 0.000 1.181 226 I CA -0.012 61.123 61.300 -0.275 0.000 1.430 226 I CB 0.463 38.188 38.000 -0.457 0.000 1.367 226 I HN -0.224 nan 8.210 nan 0.000 0.577 227 D N 6.323 126.709 120.400 -0.024 0.000 2.336 227 D HA 0.269 4.987 4.640 0.129 0.000 0.249 227 D C 0.198 176.490 176.300 -0.013 0.000 1.213 227 D CA -0.212 53.787 54.000 -0.002 0.000 0.870 227 D CB 1.298 42.118 40.800 0.033 0.000 1.076 227 D HN 0.583 nan 8.370 nan 0.000 0.483 228 A N 3.189 125.998 122.820 -0.019 0.000 2.684 228 A HA 0.157 4.555 4.320 0.129 0.000 0.288 228 A C 1.762 179.341 177.584 -0.009 0.000 1.337 228 A CA -0.333 51.694 52.037 -0.018 0.000 0.946 228 A CB -0.025 18.962 19.000 -0.022 0.000 1.093 228 A HN 0.468 nan 8.150 nan 0.000 0.543 229 S N -0.509 115.189 115.700 -0.003 0.000 2.442 229 S HA -0.061 4.487 4.470 0.129 0.000 0.236 229 S C 1.238 175.836 174.600 -0.003 0.000 1.007 229 S CA 0.596 58.796 58.200 -0.001 0.000 0.965 229 S CB -0.351 62.851 63.200 0.004 0.000 0.773 229 S HN 0.460 nan 8.310 nan 0.000 0.504 232 S N 0.000 115.697 115.700 -0.004 0.000 2.498 232 S HA 0.000 4.548 4.470 0.129 0.000 0.327 232 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 232 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517