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 3hsq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.589 122.980 120.400 -0.014 0.000 2.619 2 K HA 0.703 5.022 4.320 -0.001 0.000 0.279 2 K C -2.375 174.213 176.600 -0.020 0.000 1.071 2 K CA -0.128 56.148 56.287 -0.019 0.000 1.039 2 K CB 0.640 33.134 32.500 -0.010 0.000 1.392 2 K HN 0.987 nan 8.250 nan 0.000 0.427 3 I N 4.556 125.107 120.570 -0.031 0.000 2.382 3 I HA 0.274 4.444 4.170 -0.001 0.000 0.286 3 I C 0.165 176.261 176.117 -0.034 0.000 1.002 3 I CA -1.064 60.217 61.300 -0.032 0.000 1.135 3 I CB 1.386 39.358 38.000 -0.046 0.000 1.288 3 I HN 0.620 nan 8.210 nan 0.000 0.448 4 H N 8.363 127.364 119.070 -0.115 0.000 3.034 4 H HA 0.033 4.589 4.556 -0.000 0.000 0.324 4 H C -1.672 173.567 175.328 -0.148 0.000 1.015 4 H CA -0.668 55.293 56.048 -0.145 0.000 1.429 4 H CB 1.425 31.064 29.762 -0.206 0.000 1.429 4 H HN 0.378 nan 8.280 nan 0.000 0.585 5 P HA -0.198 nan 4.420 nan 0.000 0.218 5 P C 1.331 178.525 177.300 -0.177 0.000 1.152 5 P CA 2.512 65.416 63.100 -0.326 0.000 0.857 5 P CB 0.002 31.460 31.700 -0.404 0.000 0.787 6 T N -4.532 109.949 114.554 -0.121 0.000 3.129 6 T HA 0.350 4.699 4.350 -0.001 0.000 0.251 6 T C 0.838 175.512 174.700 -0.044 0.000 1.117 6 T CA -0.017 62.046 62.100 -0.062 0.000 1.034 6 T CB -0.622 68.077 68.868 -0.282 0.000 0.968 6 T HN 0.066 nan 8.240 nan 0.000 0.526 7 A N 1.495 124.291 122.820 -0.040 0.000 2.462 7 A HA 0.586 4.906 4.320 -0.001 0.000 0.243 7 A C 0.139 177.711 177.584 -0.020 0.000 1.076 7 A CA -0.483 51.532 52.037 -0.037 0.000 0.773 7 A CB -0.227 18.744 19.000 -0.047 0.000 1.010 7 A HN 0.632 nan 8.150 nan 0.000 0.493 8 I N 3.395 123.961 120.570 -0.008 0.000 2.330 8 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 8 I C -0.676 175.424 176.117 -0.028 0.000 1.025 8 I CA 0.172 61.467 61.300 -0.008 0.000 1.197 8 I CB 0.538 38.545 38.000 0.012 0.000 1.358 8 I HN 0.447 nan 8.210 nan 0.000 0.467 9 I N 4.905 125.453 120.570 -0.035 0.000 2.418 9 I HA 0.229 4.398 4.170 -0.001 0.000 0.287 9 I C 0.062 176.154 176.117 -0.041 0.000 1.008 9 I CA -0.720 60.552 61.300 -0.047 0.000 1.104 9 I CB 1.787 39.755 38.000 -0.054 0.000 1.264 9 I HN 0.500 nan 8.210 nan 0.000 0.438 10 D N 8.162 128.536 120.400 -0.043 0.000 2.450 10 D HA 0.036 4.676 4.640 -0.001 0.000 0.247 10 D C -1.574 174.702 176.300 -0.039 0.000 1.162 10 D CA -1.038 52.939 54.000 -0.038 0.000 0.879 10 D CB 1.736 42.513 40.800 -0.039 0.000 1.163 10 D HN 0.264 nan 8.370 nan 0.000 0.472 11 P HA -0.180 nan 4.420 nan 0.000 0.217 11 P C 0.992 178.272 177.300 -0.033 0.000 1.148 11 P CA 2.002 65.083 63.100 -0.033 0.000 0.834 11 P CB 0.194 31.877 31.700 -0.028 0.000 0.783 12 K N -0.770 119.610 120.400 -0.033 0.000 2.365 12 K HA 0.350 4.669 4.320 -0.001 0.000 0.197 12 K C 1.247 177.825 176.600 -0.037 0.000 1.042 12 K CA 0.850 57.118 56.287 -0.032 0.000 0.987 12 K CB -1.129 31.354 32.500 -0.028 0.000 0.779 12 K HN 0.304 nan 8.250 nan 0.000 0.484 13 A N 1.672 124.466 122.820 -0.044 0.000 2.511 13 A HA 0.357 4.677 4.320 -0.001 0.000 0.242 13 A C -0.406 177.148 177.584 -0.049 0.000 1.069 13 A CA -0.073 51.933 52.037 -0.052 0.000 0.763 13 A CB -0.071 18.890 19.000 -0.064 0.000 1.001 13 A HN 0.571 nan 8.150 nan 0.000 0.498 14 E N 1.469 121.640 120.200 -0.047 0.000 2.063 14 E HA 0.428 4.778 4.350 -0.001 0.000 0.265 14 E C -1.510 175.067 176.600 -0.038 0.000 0.919 14 E CA -0.288 56.088 56.400 -0.040 0.000 0.756 14 E CB 1.004 30.686 29.700 -0.030 0.000 1.120 14 E HN 0.452 nan 8.360 nan 0.000 0.414 15 L N 2.700 123.899 121.223 -0.040 0.000 2.313 15 L HA 0.202 4.542 4.340 -0.001 0.000 0.283 15 L C 0.216 177.080 176.870 -0.010 0.000 1.013 15 L CA -0.669 54.154 54.840 -0.029 0.000 0.816 15 L CB 1.041 43.072 42.059 -0.046 0.000 1.236 15 L HN 0.567 nan 8.230 nan 0.000 0.419 16 H N 2.319 121.344 119.070 -0.076 0.000 2.972 16 H HA -0.054 4.501 4.556 -0.000 0.000 0.343 16 H C 0.652 175.939 175.328 -0.069 0.000 1.054 16 H CA 0.491 56.494 56.048 -0.075 0.000 1.412 16 H CB 1.146 30.849 29.762 -0.098 0.000 1.385 16 H HN 0.817 nan 8.280 nan 0.000 0.600 17 E N 1.887 121.812 120.200 -0.458 0.000 2.187 17 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 17 E C 1.780 178.353 176.600 -0.045 0.000 1.004 17 E CA 1.889 58.151 56.400 -0.231 0.000 0.813 17 E CB -0.293 29.240 29.700 -0.278 0.000 0.736 17 E HN 0.541 nan 8.360 nan 0.000 0.468 18 S N 0.299 116.090 115.700 0.151 0.000 2.522 18 S HA 0.048 4.518 4.470 -0.001 0.000 0.227 18 S C 0.867 175.501 174.600 0.056 0.000 0.986 18 S CA 0.038 58.321 58.200 0.137 0.000 0.929 18 S CB -0.404 62.902 63.200 0.177 0.000 0.769 18 S HN 0.112 nan 8.310 nan 0.000 0.529 19 V N 2.903 122.845 119.914 0.047 0.000 2.599 19 V HA 0.117 4.237 4.120 -0.001 0.000 0.300 19 V C 0.294 176.380 176.094 -0.014 0.000 1.034 19 V CA 0.219 62.516 62.300 -0.004 0.000 1.115 19 V CB 0.138 31.950 31.823 -0.018 0.000 0.934 19 V HN 0.483 nan 8.190 nan 0.000 0.485 20 E N 3.608 123.799 120.200 -0.015 0.000 2.175 20 E HA 0.593 4.942 4.350 -0.001 0.000 0.278 20 E C -1.205 175.376 176.600 -0.031 0.000 0.969 20 E CA -0.569 55.821 56.400 -0.018 0.000 0.796 20 E CB 2.167 31.862 29.700 -0.009 0.000 1.104 20 E HN 0.463 nan 8.360 nan 0.000 0.395 21 V N 2.541 122.431 119.914 -0.040 0.000 2.483 21 V HA 0.453 4.573 4.120 -0.001 0.000 0.297 21 V C 0.579 176.637 176.094 -0.059 0.000 1.027 21 V CA -0.803 61.462 62.300 -0.058 0.000 0.855 21 V CB 1.698 33.479 31.823 -0.069 0.000 0.995 21 V HN 0.818 nan 8.190 nan 0.000 0.424 22 G N 4.760 113.504 108.800 -0.093 0.000 2.535 22 G HA2 0.534 4.494 3.960 -0.001 0.000 0.282 22 G HA3 0.534 4.494 3.960 -0.001 0.000 0.282 22 G C -2.789 171.961 174.900 -0.250 0.000 1.350 22 G CA -1.565 43.442 45.100 -0.154 0.000 1.039 22 G HN 0.544 nan 8.290 nan 0.000 0.509 23 P HA 0.108 nan 4.420 nan 0.000 0.264 23 P C -0.849 176.135 177.300 -0.526 0.000 1.193 23 P CA 0.510 63.123 63.100 -0.812 0.000 0.763 23 P CB -0.133 31.013 31.700 -0.923 0.000 0.810 24 Y N -0.683 119.524 120.300 -0.156 0.000 4.324 24 Y HA -0.259 4.290 4.550 -0.001 0.000 0.224 24 Y C 0.671 176.539 175.900 -0.053 0.000 1.113 24 Y CA 0.199 58.254 58.100 -0.074 0.000 1.887 24 Y CB -2.540 35.906 38.460 -0.024 0.000 1.602 24 Y HN 0.221 nan 8.280 nan 0.000 0.654 25 S N 0.520 116.208 115.700 -0.021 0.000 2.601 25 S HA 0.685 5.155 4.470 -0.001 0.000 0.271 25 S C 0.227 174.819 174.600 -0.014 0.000 1.305 25 S CA -0.476 57.712 58.200 -0.020 0.000 1.022 25 S CB 1.015 64.169 63.200 -0.076 0.000 0.940 25 S HN 0.254 nan 8.310 nan 0.000 0.525 26 I N 2.783 123.338 120.570 -0.024 0.000 2.436 26 I HA 0.470 4.639 4.170 -0.001 0.000 0.289 26 I C -0.876 175.195 176.117 -0.076 0.000 1.010 26 I CA -0.257 61.024 61.300 -0.033 0.000 1.098 26 I CB 1.358 39.352 38.000 -0.010 0.000 1.266 26 I HN 0.407 nan 8.210 nan 0.000 0.434 27 I N 5.807 126.330 120.570 -0.079 0.000 2.418 27 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 27 I C 0.077 176.146 176.117 -0.080 0.000 1.008 27 I CA -0.490 60.748 61.300 -0.103 0.000 1.104 27 I CB 1.652 39.582 38.000 -0.118 0.000 1.264 27 I HN 0.601 nan 8.210 nan 0.000 0.438 28 E N 3.222 123.373 120.200 -0.082 0.000 2.602 28 E HA 0.442 4.791 4.350 -0.001 0.000 0.255 28 E C 0.438 177.002 176.600 -0.060 0.000 1.268 28 E CA -0.676 55.687 56.400 -0.063 0.000 1.007 28 E CB 0.731 30.396 29.700 -0.059 0.000 1.208 28 E HN 0.695 nan 8.360 nan 0.000 0.584 29 G N -0.335 108.437 108.800 -0.047 0.000 2.616 29 G HA2 0.068 4.027 3.960 -0.001 0.000 0.268 29 G HA3 0.068 4.027 3.960 -0.001 0.000 0.268 29 G C -0.350 174.524 174.900 -0.043 0.000 1.213 29 G CA -0.350 44.725 45.100 -0.042 0.000 0.926 29 G HN 0.751 nan 8.290 nan 0.000 0.523 30 N N -2.479 116.198 118.700 -0.038 0.000 2.727 30 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 30 N C -0.646 174.835 175.510 -0.048 0.000 1.048 30 N CA 0.710 53.739 53.050 -0.035 0.000 0.714 30 N CB -0.829 37.642 38.487 -0.027 0.000 0.959 30 N HN 0.356 nan 8.380 nan 0.000 0.544 31 V N 0.228 120.108 119.914 -0.057 0.000 2.540 31 V HA 0.694 4.813 4.120 -0.001 0.000 0.302 31 V C 0.022 176.076 176.094 -0.066 0.000 1.035 31 V CA -0.566 61.689 62.300 -0.075 0.000 0.873 31 V CB 2.074 33.836 31.823 -0.101 0.000 0.992 31 V HN 0.318 nan 8.190 nan 0.000 0.428 32 S N 5.419 121.080 115.700 -0.064 0.000 2.500 32 S HA 0.849 5.319 4.470 -0.001 0.000 0.301 32 S C -1.012 173.550 174.600 -0.062 0.000 1.092 32 S CA -0.666 57.503 58.200 -0.052 0.000 1.030 32 S CB 1.577 64.757 63.200 -0.032 0.000 1.031 32 S HN 0.506 nan 8.310 nan 0.000 0.483 33 I N 2.357 122.893 120.570 -0.057 0.000 2.478 33 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 33 I C 0.100 176.193 176.117 -0.039 0.000 1.042 33 I CA -0.566 60.697 61.300 -0.061 0.000 1.067 33 I CB 2.043 39.988 38.000 -0.091 0.000 1.233 33 I HN 0.652 nan 8.210 nan 0.000 0.431 34 Q N 3.320 123.082 119.800 -0.063 0.000 2.189 34 Q HA 0.262 4.601 4.340 -0.001 0.000 0.193 34 Q C 0.059 175.905 176.000 -0.257 0.000 1.034 34 Q CA -0.703 55.031 55.803 -0.116 0.000 1.062 34 Q CB 0.963 29.627 28.738 -0.125 0.000 1.118 34 Q HN 0.530 nan 8.270 nan 0.000 0.569 35 E N -0.619 119.261 120.200 -0.534 0.000 2.413 35 E HA 0.037 4.386 4.350 -0.001 0.000 0.263 35 E C 0.234 176.279 176.600 -0.926 0.000 1.015 35 E CA 0.891 56.766 56.400 -0.875 0.000 0.916 35 E CB 0.033 29.034 29.700 -1.165 0.000 0.947 35 E HN 0.760 nan 8.360 nan 0.000 0.440 36 G N 3.287 111.663 108.800 -0.707 0.000 2.179 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 36 G C 0.330 175.049 174.900 -0.302 0.000 0.977 36 G CA 0.430 45.101 45.100 -0.716 0.000 0.641 36 G HN 0.610 nan 8.290 nan 0.000 0.533 37 T N 1.293 115.709 114.554 -0.231 0.000 2.851 37 T HA 0.555 4.904 4.350 -0.001 0.000 0.298 37 T C 0.540 175.253 174.700 0.021 0.000 0.977 37 T CA 0.338 62.416 62.100 -0.038 0.000 1.126 37 T CB 1.150 70.031 68.868 0.022 0.000 0.916 37 T HN 0.332 nan 8.240 nan 0.000 0.529 38 I N 3.967 124.586 120.570 0.082 0.000 2.433 38 I HA 0.474 4.643 4.170 -0.001 0.000 0.292 38 I C -0.369 175.818 176.117 0.117 0.000 1.001 38 I CA -0.734 60.602 61.300 0.060 0.000 1.119 38 I CB 1.611 39.626 38.000 0.025 0.000 1.289 38 I HN 0.450 nan 8.210 nan 0.000 0.438 39 I N 5.968 126.567 120.570 0.048 0.000 2.389 39 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 39 I C 0.410 176.509 176.117 -0.029 0.000 0.999 39 I CA -0.375 60.946 61.300 0.034 0.000 1.129 39 I CB 1.510 39.470 38.000 -0.067 0.000 1.288 39 I HN 0.645 nan 8.210 nan 0.000 0.444 40 E N 3.525 123.705 120.200 -0.034 0.000 4.517 40 E HA 0.320 4.669 4.350 -0.001 0.000 0.408 40 E C 0.567 177.105 176.600 -0.103 0.000 1.456 40 E CA -0.577 55.774 56.400 -0.081 0.000 2.449 40 E CB 0.298 29.942 29.700 -0.094 0.000 1.556 40 E HN 0.670 nan 8.360 nan 0.000 0.781 41 G N -1.375 107.347 108.800 -0.130 0.000 2.476 41 G HA2 0.159 4.119 3.960 -0.001 0.000 0.269 41 G HA3 0.159 4.119 3.960 -0.001 0.000 0.269 41 G C -0.811 174.013 174.900 -0.127 0.000 1.195 41 G CA -0.089 44.862 45.100 -0.248 0.000 0.843 41 G HN 0.784 nan 8.290 nan 0.000 0.545 42 H N -2.353 116.747 119.070 0.050 0.000 2.921 42 H HA -0.198 4.358 4.556 -0.001 0.000 0.281 42 H C 0.476 175.820 175.328 0.026 0.000 1.165 42 H CA 0.360 56.448 56.048 0.066 0.000 1.151 42 H CB -1.917 27.900 29.762 0.091 0.000 1.311 42 H HN 0.318 nan 8.280 nan 0.000 0.361 43 V N 0.686 120.633 119.914 0.054 0.000 2.732 43 V HA 0.170 4.289 4.120 -0.001 0.000 0.297 43 V C 0.750 176.823 176.094 -0.036 0.000 1.060 43 V CA -0.181 62.119 62.300 0.000 0.000 1.038 43 V CB 1.798 33.594 31.823 -0.045 0.000 1.003 43 V HN 0.241 nan 8.190 nan 0.000 0.481 44 K N 4.372 124.734 120.400 -0.064 0.000 2.413 44 K HA 0.519 4.839 4.320 -0.001 0.000 0.257 44 K C -1.437 175.059 176.600 -0.173 0.000 0.946 44 K CA -0.641 55.591 56.287 -0.091 0.000 0.823 44 K CB 1.092 33.560 32.500 -0.053 0.000 1.109 44 K HN 0.468 nan 8.250 nan 0.000 0.427 45 I N 4.697 125.145 120.570 -0.204 0.000 2.330 45 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 45 I C 0.221 176.231 176.117 -0.178 0.000 1.001 45 I CA -0.699 60.447 61.300 -0.257 0.000 1.193 45 I CB 0.670 38.472 38.000 -0.331 0.000 1.345 45 I HN 0.634 nan 8.210 nan 0.000 0.461 46 C N 4.261 123.461 119.300 -0.166 0.000 2.362 46 C HA 0.688 5.148 4.460 -0.001 0.000 0.363 46 C C 1.181 176.108 174.990 -0.105 0.000 1.220 46 C CA -0.513 58.433 59.018 -0.121 0.000 2.379 46 C CB 1.431 29.100 27.740 -0.117 0.000 2.351 46 C HN 0.870 nan 8.230 nan 0.000 0.582 47 A N 0.965 123.741 122.820 -0.074 0.000 2.565 47 A HA 0.433 4.753 4.320 -0.001 0.000 0.237 47 A C 1.351 178.903 177.584 -0.053 0.000 1.053 47 A CA 0.932 52.936 52.037 -0.055 0.000 0.755 47 A CB -0.790 18.191 19.000 -0.033 0.000 0.980 47 A HN 2.291 nan 8.150 nan 0.000 0.506 48 G N 1.373 110.144 108.800 -0.048 0.000 2.213 48 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.236 48 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.236 48 G C 0.431 175.296 174.900 -0.058 0.000 0.991 48 G CA 0.261 45.336 45.100 -0.041 0.000 0.629 48 G HN 1.312 nan 8.290 nan 0.000 0.517 49 S N 1.548 117.197 115.700 -0.086 0.000 2.481 49 S HA 0.467 4.936 4.470 -0.001 0.000 0.276 49 S C -0.018 174.530 174.600 -0.086 0.000 1.247 49 S CA 0.017 58.153 58.200 -0.106 0.000 1.053 49 S CB 1.054 64.154 63.200 -0.166 0.000 0.925 49 S HN 0.461 nan 8.310 nan 0.000 0.491 50 E N 2.953 123.117 120.200 -0.059 0.000 2.141 50 E HA 0.369 4.719 4.350 -0.001 0.000 0.259 50 E C -0.909 175.680 176.600 -0.018 0.000 0.883 50 E CA -0.228 56.150 56.400 -0.037 0.000 0.744 50 E CB 1.087 30.776 29.700 -0.019 0.000 1.150 50 E HN 0.496 nan 8.360 nan 0.000 0.420 51 I N 2.265 122.821 120.570 -0.023 0.000 2.378 51 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 51 I C 0.997 177.127 176.117 0.020 0.000 0.992 51 I CA -0.587 60.726 61.300 0.022 0.000 1.154 51 I CB 1.650 39.656 38.000 0.010 0.000 1.315 51 I HN 0.531 nan 8.210 nan 0.000 0.448 52 G N 5.745 114.572 108.800 0.045 0.000 2.580 52 G HA2 0.302 4.261 3.960 -0.001 0.000 0.225 52 G HA3 0.302 4.261 3.960 -0.001 0.000 0.225 52 G C -0.215 174.656 174.900 -0.047 0.000 1.521 52 G CA -0.540 44.565 45.100 0.009 0.000 1.068 52 G HN 0.520 nan 8.290 nan 0.000 0.564 53 K N -0.820 119.529 120.400 -0.084 0.000 2.130 53 K HA 0.405 4.725 4.320 -0.001 0.000 0.268 53 K C -0.748 175.708 176.600 -0.240 0.000 0.983 53 K CA -0.604 55.526 56.287 -0.261 0.000 0.893 53 K CB 1.263 33.634 32.500 -0.216 0.000 1.066 53 K HN 0.344 nan 8.250 nan 0.000 0.450 54 F N -0.189 119.616 119.950 -0.242 0.000 3.091 54 F HA -0.289 4.238 4.527 -0.001 0.000 0.288 54 F C 0.161 175.835 175.800 -0.210 0.000 0.907 54 F CA 0.112 57.929 58.000 -0.303 0.000 1.028 54 F CB -1.604 37.015 39.000 -0.635 0.000 1.022 54 F HN 0.582 nan 8.300 nan 0.000 0.665 55 N N 1.173 119.882 118.700 0.015 0.000 2.515 55 N HA 0.497 5.236 4.740 -0.001 0.000 0.279 55 N C 0.016 175.543 175.510 0.029 0.000 1.164 55 N CA -0.509 52.560 53.050 0.032 0.000 0.982 55 N CB 1.458 40.014 38.487 0.115 0.000 1.170 55 N HN 0.338 nan 8.380 nan 0.000 0.474 56 R N 1.210 121.657 120.500 -0.089 0.000 2.561 56 R HA 0.396 4.736 4.340 -0.001 0.000 0.297 56 R C -1.483 174.723 176.300 -0.157 0.000 0.969 56 R CA -0.486 55.593 56.100 -0.035 0.000 0.879 56 R CB 0.725 31.023 30.300 -0.003 0.000 1.178 56 R HN 0.360 nan 8.270 nan 0.000 0.445 57 F N 3.944 123.944 119.950 0.083 0.000 2.382 57 F HA 0.373 4.900 4.527 -0.001 0.000 0.361 57 F C 0.639 176.458 175.800 0.031 0.000 1.109 57 F CA -0.633 57.422 58.000 0.091 0.000 1.031 57 F CB 1.020 39.990 39.000 -0.051 0.000 1.234 57 F HN 0.341 nan 8.300 nan 0.000 0.445 58 H N 0.955 120.078 119.070 0.088 0.000 2.660 58 H HA 0.076 4.632 4.556 -0.001 0.000 0.374 58 H C 0.165 175.475 175.328 -0.030 0.000 1.291 58 H CA -0.525 55.531 56.048 0.013 0.000 1.437 58 H CB 0.776 30.524 29.762 -0.023 0.000 1.509 58 H HN 0.545 nan 8.280 nan 0.000 0.614 59 Q N 0.154 119.976 119.800 0.036 0.000 2.308 59 Q HA -0.046 4.293 4.340 -0.001 0.000 0.313 59 Q C 0.834 176.676 176.000 -0.264 0.000 1.075 59 Q CA 1.033 56.799 55.803 -0.061 0.000 0.995 59 Q CB -0.063 28.656 28.738 -0.032 0.000 1.107 59 Q HN 0.950 nan 8.270 nan 0.000 0.380 60 G N 2.156 110.891 108.800 -0.109 0.000 2.184 60 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.264 60 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.264 60 G C 0.228 175.135 174.900 0.011 0.000 0.975 60 G CA 0.077 45.128 45.100 -0.081 0.000 0.642 60 G HN 1.128 nan 8.290 nan 0.000 0.536 61 A N -0.244 122.578 122.820 0.003 0.000 2.540 61 A HA 0.575 4.895 4.320 -0.001 0.000 0.239 61 A C 0.774 178.384 177.584 0.043 0.000 1.061 61 A CA 0.751 52.834 52.037 0.077 0.000 0.758 61 A CB 0.450 19.551 19.000 0.168 0.000 0.991 61 A HN 1.915 nan 8.150 nan 0.000 0.502 62 V N 1.571 121.501 119.914 0.026 0.000 2.448 62 V HA 0.746 4.865 4.120 -0.001 0.000 0.295 62 V C -0.641 175.385 176.094 -0.114 0.000 1.025 62 V CA -0.864 61.408 62.300 -0.045 0.000 0.859 62 V CB 1.347 33.152 31.823 -0.029 0.000 0.988 62 V HN 0.583 nan 8.190 nan 0.000 0.431 63 I N 4.703 125.162 120.570 -0.184 0.000 2.418 63 I HA 0.714 4.884 4.170 -0.001 0.000 0.287 63 I C 1.036 177.020 176.117 -0.222 0.000 1.008 63 I CA 0.368 61.524 61.300 -0.239 0.000 1.104 63 I CB 0.757 38.545 38.000 -0.353 0.000 1.264 63 I HN 1.115 nan 8.210 nan 0.000 0.438 64 G N 4.833 113.508 108.800 -0.209 0.000 2.147 64 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.244 64 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.244 64 G C 0.193 174.969 174.900 -0.206 0.000 1.005 64 G CA 0.185 45.174 45.100 -0.184 0.000 0.713 64 G HN 0.770 nan 8.290 nan 0.000 0.515 65 V N -1.987 117.748 119.914 -0.298 0.000 3.237 65 V HA 0.627 4.746 4.120 -0.001 0.000 0.305 65 V C 1.462 177.354 176.094 -0.336 0.000 1.096 65 V CA -0.945 61.154 62.300 -0.334 0.000 1.130 65 V CB 0.600 32.174 31.823 -0.415 0.000 1.048 65 V HN 0.288 nan 8.190 nan 0.000 0.484 66 M N 2.410 121.893 119.600 -0.194 0.000 2.248 66 M HA 0.204 4.683 4.480 -0.001 0.000 0.343 66 M C -2.072 174.203 176.300 -0.041 0.000 1.243 66 M CA -1.209 54.027 55.300 -0.106 0.000 1.025 66 M CB -0.764 31.845 32.600 0.015 0.000 1.759 66 M HN 0.533 nan 8.290 nan 0.000 0.452 67 P HA -0.030 nan 4.420 nan 0.000 0.265 67 P C -0.315 176.999 177.300 0.024 0.000 1.187 67 P CA 0.325 63.346 63.100 -0.132 0.000 0.766 67 P CB 0.247 31.537 31.700 -0.685 0.000 0.820 68 Q N 1.012 120.891 119.800 0.131 0.000 2.294 68 Q HA 0.044 4.384 4.340 -0.001 0.000 0.256 68 Q C -0.173 175.854 176.000 0.046 0.000 0.907 68 Q CA 0.174 56.028 55.803 0.085 0.000 0.954 68 Q CB -0.117 28.642 28.738 0.035 0.000 1.102 68 Q HN 0.393 nan 8.270 nan 0.000 0.429 69 D N 0.274 120.651 120.400 -0.037 0.000 2.349 69 D HA 0.094 4.734 4.640 -0.001 0.000 0.232 69 D C 0.398 176.723 176.300 0.042 0.000 1.071 69 D CA -0.501 53.471 54.000 -0.047 0.000 0.832 69 D CB 1.324 41.954 40.800 -0.283 0.000 1.086 69 D HN 0.058 nan 8.370 nan 0.000 0.504 70 L N 3.237 124.491 121.223 0.051 0.000 2.362 70 L HA 0.127 4.467 4.340 -0.001 0.000 0.219 70 L C 2.358 179.264 176.870 0.059 0.000 1.134 70 L CA 1.252 56.126 54.840 0.056 0.000 0.807 70 L CB -0.075 42.007 42.059 0.040 0.000 0.927 70 L HN 0.617 nan 8.230 nan 0.000 0.447 71 G N -1.951 106.889 108.800 0.067 0.000 2.985 71 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.209 71 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.209 71 G C 0.412 175.355 174.900 0.073 0.000 1.165 71 G CA -0.340 44.794 45.100 0.057 0.000 0.776 71 G HN 0.192 nan 8.290 nan 0.000 0.541 72 F N 2.000 121.921 119.950 -0.048 0.000 2.495 72 F HA 0.384 4.911 4.527 -0.001 0.000 0.365 72 F C 0.214 175.994 175.800 -0.034 0.000 1.090 72 F CA -1.725 56.242 58.000 -0.055 0.000 1.235 72 F CB 0.704 39.647 39.000 -0.096 0.000 1.119 72 F HN -0.046 nan 8.300 nan 0.000 0.562 73 N N 5.496 123.658 118.700 -0.895 0.000 2.399 73 N HA 0.028 4.768 4.740 -0.001 0.000 0.259 73 N C 0.443 175.274 175.510 -1.131 0.000 1.160 73 N CA 0.262 52.858 53.050 -0.756 0.000 0.946 73 N CB 0.574 38.779 38.487 -0.469 0.000 1.156 73 N HN 0.776 nan 8.380 nan 0.000 0.489 74 Q N 1.650 121.123 119.800 -0.545 0.000 2.488 74 Q HA -0.037 4.303 4.340 -0.001 0.000 0.211 74 Q C 0.252 176.171 176.000 -0.133 0.000 0.967 74 Q CA 0.724 56.400 55.803 -0.211 0.000 0.926 74 Q CB 0.309 29.052 28.738 0.008 0.000 0.992 74 Q HN 0.690 nan 8.270 nan 0.000 0.506 75 Q N 0.208 119.893 119.800 -0.193 0.000 2.322 75 Q HA 0.147 4.487 4.340 -0.001 0.000 0.203 75 Q C 0.085 176.026 176.000 -0.098 0.000 0.923 75 Q CA 0.314 56.051 55.803 -0.109 0.000 0.949 75 Q CB 0.282 28.963 28.738 -0.096 0.000 1.039 75 Q HN 0.374 nan 8.270 nan 0.000 0.496 76 L N 1.320 122.463 121.223 -0.134 0.000 2.289 76 L HA 0.277 4.617 4.340 -0.001 0.000 0.285 76 L C -0.086 176.830 176.870 0.076 0.000 1.049 76 L CA -0.965 53.851 54.840 -0.040 0.000 0.804 76 L CB 0.974 42.991 42.059 -0.071 0.000 1.195 76 L HN 0.005 nan 8.230 nan 0.000 0.428 77 L N 4.178 125.433 121.223 0.053 0.000 2.401 77 L HA 0.235 4.575 4.340 -0.001 0.000 0.283 77 L C 0.504 177.421 176.870 0.077 0.000 1.151 77 L CA 0.289 55.163 54.840 0.057 0.000 0.942 77 L CB 0.164 42.238 42.059 0.025 0.000 1.283 77 L HN 0.719 nan 8.230 nan 0.000 0.442 78 T N 1.362 115.984 114.554 0.113 0.000 2.948 78 T HA 0.634 4.983 4.350 -0.001 0.000 0.285 78 T C -0.110 174.602 174.700 0.020 0.000 1.019 78 T CA -0.932 61.219 62.100 0.085 0.000 1.013 78 T CB 1.685 70.629 68.868 0.127 0.000 1.117 78 T HN 0.464 nan 8.240 nan 0.000 0.533 79 K N 0.298 120.696 120.400 -0.003 0.000 2.340 79 K HA 0.626 4.946 4.320 -0.001 0.000 0.244 79 K C -0.971 175.602 176.600 -0.045 0.000 0.973 79 K CA -0.965 55.309 56.287 -0.023 0.000 0.828 79 K CB 2.199 34.693 32.500 -0.010 0.000 1.226 79 K HN 0.656 nan 8.250 nan 0.000 0.437 80 T N 1.189 115.710 114.554 -0.055 0.000 2.892 80 T HA 0.260 4.609 4.350 -0.001 0.000 0.311 80 T C -0.688 173.987 174.700 -0.042 0.000 1.033 80 T CA -0.640 61.422 62.100 -0.064 0.000 0.991 80 T CB 0.912 69.721 68.868 -0.099 0.000 0.981 80 T HN 0.151 nan 8.240 nan 0.000 0.457 81 V N 5.448 125.351 119.914 -0.017 0.000 2.370 81 V HA 0.530 4.650 4.120 -0.001 0.000 0.279 81 V C -0.141 175.976 176.094 0.039 0.000 1.029 81 V CA -0.645 61.660 62.300 0.008 0.000 0.870 81 V CB 0.952 32.783 31.823 0.014 0.000 0.984 81 V HN 0.799 nan 8.190 nan 0.000 0.451 82 I N 3.677 124.284 120.570 0.062 0.000 2.498 82 I HA 0.579 4.749 4.170 -0.001 0.000 0.290 82 I C 1.016 177.206 176.117 0.121 0.000 1.032 82 I CA -0.221 61.158 61.300 0.131 0.000 1.073 82 I CB 2.108 40.218 38.000 0.184 0.000 1.251 82 I HN 0.695 nan 8.210 nan 0.000 0.426 83 G N 4.250 113.127 108.800 0.128 0.000 3.022 83 G HA2 0.185 4.144 3.960 -0.001 0.000 0.157 83 G HA3 0.185 4.144 3.960 -0.001 0.000 0.157 83 G C -0.606 174.360 174.900 0.110 0.000 1.691 83 G CA -0.057 45.105 45.100 0.103 0.000 1.079 83 G HN 0.510 nan 8.290 nan 0.000 0.549 84 D N -1.418 119.051 120.400 0.115 0.000 2.252 84 D HA 0.453 5.093 4.640 -0.001 0.000 0.245 84 D C -0.248 176.151 176.300 0.165 0.000 1.009 84 D CA -0.409 53.659 54.000 0.113 0.000 0.870 84 D CB 1.173 42.086 40.800 0.189 0.000 1.251 84 D HN 0.576 nan 8.370 nan 0.000 0.460 85 H N -0.912 118.230 119.070 0.121 0.000 2.899 85 H HA -0.160 4.396 4.556 -0.001 0.000 0.282 85 H C -0.166 175.152 175.328 -0.016 0.000 1.198 85 H CA 0.594 56.685 56.048 0.071 0.000 1.140 85 H CB -1.144 28.642 29.762 0.040 0.000 1.317 85 H HN 0.260 nan 8.280 nan 0.000 0.375 86 N N 0.735 119.457 118.700 0.037 0.000 2.513 86 N HA 0.394 5.133 4.740 -0.001 0.000 0.274 86 N C 0.214 175.560 175.510 -0.273 0.000 1.189 86 N CA -0.058 52.906 53.050 -0.143 0.000 0.975 86 N CB 1.478 39.901 38.487 -0.106 0.000 1.157 86 N HN 0.209 nan 8.380 nan 0.000 0.465 87 I N 1.859 122.115 120.570 -0.523 0.000 2.436 87 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 87 I C -1.017 174.656 176.117 -0.740 0.000 1.010 87 I CA -0.617 60.346 61.300 -0.562 0.000 1.098 87 I CB 0.883 38.449 38.000 -0.723 0.000 1.266 87 I HN 0.228 nan 8.210 nan 0.000 0.434 88 F N 5.437 125.173 119.950 -0.357 0.000 2.403 88 F HA 0.502 5.029 4.527 -0.001 0.000 0.355 88 F C 0.614 176.322 175.800 -0.153 0.000 1.119 88 F CA -0.791 57.076 58.000 -0.221 0.000 1.007 88 F CB 0.803 39.644 39.000 -0.266 0.000 1.194 88 F HN 0.321 nan 8.300 nan 0.000 0.443 89 R N 0.800 121.238 120.500 -0.102 0.000 2.574 89 R HA 0.254 4.593 4.340 -0.001 0.000 0.266 89 R C -0.169 176.105 176.300 -0.043 0.000 1.157 89 R CA -0.916 55.057 56.100 -0.211 0.000 1.187 89 R CB 0.360 30.526 30.300 -0.223 0.000 1.179 89 R HN 0.513 nan 8.270 nan 0.000 0.600 90 E N 0.908 121.061 120.200 -0.079 0.000 2.585 90 E HA -0.091 4.259 4.350 -0.001 0.000 0.252 90 E C -0.442 176.095 176.600 -0.106 0.000 0.981 90 E CA 0.860 57.145 56.400 -0.192 0.000 0.943 90 E CB -0.437 29.158 29.700 -0.175 0.000 0.923 90 E HN 0.435 nan 8.360 nan 0.000 0.486 91 Y N -0.401 119.949 120.300 0.084 0.000 4.604 91 Y HA -0.344 4.206 4.550 -0.001 0.000 0.230 91 Y C 0.641 176.571 175.900 0.049 0.000 1.066 91 Y CA 0.439 58.575 58.100 0.059 0.000 1.990 91 Y CB -2.306 36.180 38.460 0.043 0.000 1.619 91 Y HN 0.480 nan 8.280 nan 0.000 0.649 92 S N 0.596 116.378 115.700 0.136 0.000 2.579 92 S HA 0.311 4.781 4.470 -0.001 0.000 0.275 92 S C 0.049 174.729 174.600 0.133 0.000 1.345 92 S CA -0.462 57.814 58.200 0.127 0.000 1.031 92 S CB 1.631 64.915 63.200 0.140 0.000 0.892 92 S HN 0.387 nan 8.310 nan 0.000 0.529 93 N N 1.141 119.922 118.700 0.136 0.000 2.519 93 N HA 0.434 5.174 4.740 -0.001 0.000 0.286 93 N C -2.036 173.554 175.510 0.133 0.000 1.079 93 N CA -0.485 52.666 53.050 0.169 0.000 0.878 93 N CB 0.929 39.612 38.487 0.326 0.000 1.375 93 N HN 0.611 nan 8.380 nan 0.000 0.514 94 I N 3.531 124.109 120.570 0.013 0.000 2.389 94 I HA 0.294 4.463 4.170 -0.001 0.000 0.288 94 I C 0.285 176.372 176.117 -0.050 0.000 0.999 94 I CA -0.442 60.820 61.300 -0.062 0.000 1.129 94 I CB 1.178 39.069 38.000 -0.181 0.000 1.288 94 I HN 0.329 nan 8.210 nan 0.000 0.444 95 H N 5.383 124.342 119.070 -0.184 0.000 2.463 95 H HA 0.372 4.928 4.556 -0.001 0.000 0.332 95 H C -0.157 175.077 175.328 -0.157 0.000 1.127 95 H CA -0.974 54.993 56.048 -0.135 0.000 1.238 95 H CB 1.697 31.410 29.762 -0.080 0.000 1.478 95 H HN 0.536 nan 8.280 nan 0.000 0.499 96 K N 1.563 121.905 120.400 -0.096 0.000 2.149 96 K HA 0.271 4.591 4.320 -0.001 0.000 0.245 96 K C 0.584 177.096 176.600 -0.147 0.000 1.024 96 K CA -0.596 55.616 56.287 -0.125 0.000 0.899 96 K CB 0.435 32.853 32.500 -0.137 0.000 1.038 96 K HN 0.548 nan 8.250 nan 0.000 0.496 97 G N -0.475 108.249 108.800 -0.128 0.000 2.651 97 G HA2 0.127 4.087 3.960 -0.001 0.000 0.260 97 G HA3 0.127 4.087 3.960 -0.001 0.000 0.260 97 G C 0.597 175.378 174.900 -0.198 0.000 1.216 97 G CA -0.182 44.848 45.100 -0.117 0.000 0.913 97 G HN 0.757 nan 8.290 nan 0.000 0.535 98 T N -2.969 111.529 114.554 -0.094 0.000 3.069 98 T HA 0.345 4.695 4.350 -0.001 0.000 0.252 98 T C 0.645 175.528 174.700 0.306 0.000 1.053 98 T CA 0.190 62.289 62.100 -0.001 0.000 0.964 98 T CB 0.121 68.989 68.868 0.000 0.000 1.005 98 T HN 0.378 nan 8.240 nan 0.000 0.532 99 K N 0.510 121.024 120.400 0.190 0.000 2.480 99 K HA 0.425 4.744 4.320 -0.001 0.000 0.258 99 K C 0.016 176.690 176.600 0.123 0.000 0.990 99 K CA -0.743 55.647 56.287 0.170 0.000 0.857 99 K CB 2.258 34.839 32.500 0.135 0.000 1.384 99 K HN -0.098 nan 8.250 nan 0.000 0.446 100 E N 0.825 121.083 120.200 0.097 0.000 2.268 100 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 100 E C 0.499 177.132 176.600 0.055 0.000 0.995 100 E CA 1.318 57.759 56.400 0.069 0.000 0.836 100 E CB 0.133 29.863 29.700 0.051 0.000 0.763 100 E HN 0.483 nan 8.360 nan 0.000 0.491 101 D N -0.604 119.833 120.400 0.060 0.000 2.402 101 D HA 0.004 4.643 4.640 -0.001 0.000 0.216 101 D C -0.074 176.263 176.300 0.062 0.000 1.128 101 D CA -0.058 53.975 54.000 0.055 0.000 0.833 101 D CB 0.590 41.422 40.800 0.054 0.000 0.971 101 D HN -0.118 nan 8.370 nan 0.000 0.503 102 S N 1.698 117.437 115.700 0.065 0.000 2.259 102 S HA 0.378 4.847 4.470 -0.001 0.000 0.181 102 S C -2.847 171.768 174.600 0.025 0.000 1.589 102 S CA -1.078 57.158 58.200 0.060 0.000 1.234 102 S CB 0.866 64.125 63.200 0.098 0.000 1.119 102 S HN -0.033 nan 8.310 nan 0.000 0.458 103 P HA 0.261 nan 4.420 nan 0.000 0.276 103 P C -0.502 176.771 177.300 -0.045 0.000 1.244 103 P CA -0.265 62.826 63.100 -0.014 0.000 0.801 103 P CB 0.582 32.280 31.700 -0.003 0.000 1.006 104 T N 0.956 115.470 114.554 -0.067 0.000 2.794 104 T HA 0.298 4.648 4.350 -0.001 0.000 0.296 104 T C 0.071 174.743 174.700 -0.047 0.000 0.949 104 T CA -0.050 61.999 62.100 -0.085 0.000 1.101 104 T CB 0.010 68.814 68.868 -0.106 0.000 0.905 104 T HN 0.098 nan 8.240 nan 0.000 0.516 105 V N 5.343 125.238 119.914 -0.032 0.000 2.540 105 V HA 0.584 4.704 4.120 -0.001 0.000 0.302 105 V C -0.210 175.903 176.094 0.032 0.000 1.035 105 V CA -0.841 61.463 62.300 0.006 0.000 0.873 105 V CB 1.715 33.548 31.823 0.017 0.000 0.992 105 V HN 0.778 nan 8.190 nan 0.000 0.428 106 I N 2.712 123.324 120.570 0.069 0.000 2.533 106 I HA 0.597 4.767 4.170 -0.001 0.000 0.290 106 I C 0.967 177.150 176.117 0.110 0.000 1.056 106 I CA -0.274 61.100 61.300 0.123 0.000 1.057 106 I CB 2.227 40.352 38.000 0.209 0.000 1.240 106 I HN 0.742 nan 8.210 nan 0.000 0.423 107 G N 5.008 113.858 108.800 0.083 0.000 3.152 107 G HA2 0.198 4.157 3.960 -0.001 0.000 0.157 107 G HA3 0.198 4.157 3.960 -0.001 0.000 0.157 107 G C -0.096 174.841 174.900 0.061 0.000 1.786 107 G CA -0.125 45.010 45.100 0.058 0.000 1.055 107 G HN 0.551 nan 8.290 nan 0.000 0.528 108 N N -0.351 118.362 118.700 0.022 0.000 2.335 108 N HA 0.350 5.090 4.740 -0.001 0.000 0.304 108 N C -0.459 175.024 175.510 -0.044 0.000 1.135 108 N CA -0.641 52.427 53.050 0.030 0.000 0.817 108 N CB 1.853 40.374 38.487 0.056 0.000 1.294 108 N HN 0.502 nan 8.380 nan 0.000 0.497 109 K N -0.553 119.838 120.400 -0.015 0.000 3.088 109 K HA -0.163 4.157 4.320 -0.001 0.000 0.273 109 K C -0.644 175.841 176.600 -0.191 0.000 1.111 109 K CA 0.552 56.791 56.287 -0.079 0.000 0.803 109 K CB -1.122 31.307 32.500 -0.118 0.000 1.226 109 K HN 0.558 nan 8.250 nan 0.000 0.485 110 N N 0.356 118.918 118.700 -0.231 0.000 2.524 110 N HA 0.215 4.955 4.740 -0.001 0.000 0.283 110 N C -0.872 174.316 175.510 -0.536 0.000 1.142 110 N CA -0.080 52.714 53.050 -0.428 0.000 0.984 110 N CB 0.732 38.943 38.487 -0.461 0.000 1.155 110 N HN 0.078 nan 8.380 nan 0.000 0.467 111 Y N 1.166 120.986 120.300 -0.800 0.000 2.331 111 Y HA 0.390 4.940 4.550 -0.001 0.000 0.334 111 Y C -1.279 174.094 175.900 -0.879 0.000 0.960 111 Y CA -0.921 56.779 58.100 -0.667 0.000 1.130 111 Y CB 0.625 38.845 38.460 -0.399 0.000 1.164 111 Y HN 0.350 nan 8.280 nan 0.000 0.458 112 F N 6.535 126.233 119.950 -0.420 0.000 2.325 112 F HA 0.448 4.974 4.527 -0.001 0.000 0.369 112 F C 0.138 175.830 175.800 -0.179 0.000 1.095 112 F CA -0.619 57.217 58.000 -0.273 0.000 1.082 112 F CB 0.810 39.603 39.000 -0.344 0.000 1.289 112 F HN 0.330 nan 8.300 nan 0.000 0.462 113 M N 1.512 121.165 119.600 0.088 0.000 2.157 113 M HA 0.288 4.767 4.480 -0.001 0.000 0.304 113 M C 1.122 177.378 176.300 -0.073 0.000 1.171 113 M CA -0.171 55.177 55.300 0.079 0.000 1.157 113 M CB 0.405 33.069 32.600 0.107 0.000 1.403 113 M HN 0.723 nan 8.290 nan 0.000 0.473 114 G N 0.828 109.532 108.800 -0.161 0.000 2.321 114 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.237 114 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.237 114 G C 0.371 174.939 174.900 -0.552 0.000 1.282 114 G CA -0.300 44.626 45.100 -0.289 0.000 0.886 114 G HN 0.936 nan 8.290 nan 0.000 0.528 115 N N -1.223 117.386 118.700 -0.152 0.000 2.778 115 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 115 N C 0.855 176.342 175.510 -0.038 0.000 1.069 115 N CA 1.279 54.292 53.050 -0.061 0.000 0.831 115 N CB -1.401 37.036 38.487 -0.083 0.000 1.142 115 N HN 0.999 nan 8.380 nan 0.000 0.573 116 S N -0.500 115.183 115.700 -0.027 0.000 2.580 116 S HA 0.404 4.873 4.470 -0.001 0.000 0.274 116 S C -0.159 174.518 174.600 0.128 0.000 1.329 116 S CA -0.474 57.757 58.200 0.052 0.000 1.036 116 S CB 2.096 65.340 63.200 0.073 0.000 0.919 116 S HN 0.394 nan 8.310 nan 0.000 0.515 117 H N 0.775 119.853 119.070 0.013 0.000 2.609 117 H HA 0.611 5.167 4.556 -0.001 0.000 0.344 117 H C -1.522 173.784 175.328 -0.036 0.000 1.040 117 H CA -0.738 55.304 56.048 -0.011 0.000 1.216 117 H CB 1.306 31.038 29.762 -0.050 0.000 1.529 117 H HN 0.534 nan 8.280 nan 0.000 0.519 118 V N 5.548 125.120 119.914 -0.571 0.000 2.357 118 V HA 0.487 4.606 4.120 -0.001 0.000 0.284 118 V C 1.033 176.653 176.094 -0.790 0.000 1.018 118 V CA -0.206 61.778 62.300 -0.528 0.000 0.841 118 V CB 1.257 32.905 31.823 -0.292 0.000 0.991 118 V HN 1.015 nan 8.190 nan 0.000 0.437 119 G N 2.610 110.963 108.800 -0.744 0.000 2.599 119 G HA2 0.388 4.348 3.960 -0.001 0.000 0.264 119 G HA3 0.388 4.348 3.960 -0.001 0.000 0.264 119 G C -0.145 174.502 174.900 -0.422 0.000 1.200 119 G CA -0.533 44.216 45.100 -0.585 0.000 0.896 119 G HN 1.070 nan 8.290 nan 0.000 0.536 120 H N -1.312 117.600 119.070 -0.264 0.000 3.064 120 H HA 0.175 4.731 4.556 -0.001 0.000 0.329 120 H C 0.188 175.270 175.328 -0.409 0.000 1.020 120 H CA 0.231 56.114 56.048 -0.274 0.000 1.402 120 H CB 0.369 29.971 29.762 -0.265 0.000 1.379 120 H HN 0.554 nan 8.280 nan 0.000 0.594 121 D N -0.247 119.976 120.400 -0.295 0.000 3.079 121 D HA -0.230 4.409 4.640 -0.001 0.000 0.214 121 D C -0.401 175.655 176.300 -0.406 0.000 1.145 121 D CA 0.896 54.653 54.000 -0.406 0.000 0.958 121 D CB -1.817 38.513 40.800 -0.783 0.000 1.117 121 D HN 0.560 nan 8.370 nan 0.000 0.416 122 C N 1.216 120.308 119.300 -0.346 0.000 2.676 122 C HA 0.275 4.734 4.460 -0.001 0.000 0.416 122 C C 0.968 175.869 174.990 -0.150 0.000 1.299 122 C CA -0.331 58.532 59.018 -0.259 0.000 2.048 122 C CB 0.169 27.769 27.740 -0.233 0.000 2.713 122 C HN 0.199 nan 8.230 nan 0.000 0.624 123 I N 4.315 124.819 120.570 -0.110 0.000 2.439 123 I HA 0.438 4.608 4.170 -0.001 0.000 0.285 123 I C -0.337 175.776 176.117 -0.007 0.000 1.021 123 I CA -0.062 61.216 61.300 -0.037 0.000 1.091 123 I CB 0.833 38.829 38.000 -0.006 0.000 1.242 123 I HN 0.468 nan 8.210 nan 0.000 0.439 124 L N 4.822 126.059 121.223 0.024 0.000 2.365 124 L HA 0.654 4.993 4.340 -0.001 0.000 0.273 124 L C 0.974 177.868 176.870 0.039 0.000 1.000 124 L CA -0.514 54.350 54.840 0.039 0.000 0.819 124 L CB 2.152 44.256 42.059 0.075 0.000 1.284 124 L HN 0.648 nan 8.230 nan 0.000 0.418 125 G N 2.246 111.060 108.800 0.023 0.000 3.048 125 G HA2 0.121 4.081 3.960 -0.001 0.000 0.151 125 G HA3 0.121 4.081 3.960 -0.001 0.000 0.151 125 G C -0.053 174.823 174.900 -0.039 0.000 1.803 125 G CA -0.315 44.791 45.100 0.010 0.000 1.047 125 G HN 0.599 nan 8.290 nan 0.000 0.513 126 N N 0.601 119.247 118.700 -0.091 0.000 2.319 126 N HA 0.257 4.997 4.740 -0.001 0.000 0.305 126 N C -0.295 174.978 175.510 -0.395 0.000 1.103 126 N CA -0.618 52.326 53.050 -0.177 0.000 0.815 126 N CB 1.469 39.882 38.487 -0.123 0.000 1.288 126 N HN 0.508 nan 8.380 nan 0.000 0.493 127 N N 0.158 118.572 118.700 -0.477 0.000 2.741 127 N HA -0.167 4.573 4.740 -0.001 0.000 0.250 127 N C -0.906 174.231 175.510 -0.622 0.000 1.115 127 N CA 0.580 53.177 53.050 -0.755 0.000 0.724 127 N CB -0.853 36.604 38.487 -1.718 0.000 1.090 127 N HN 0.601 nan 8.380 nan 0.000 0.558 128 N N 0.780 119.223 118.700 -0.428 0.000 2.515 128 N HA 0.439 5.178 4.740 -0.001 0.000 0.279 128 N C 0.279 175.549 175.510 -0.400 0.000 1.164 128 N CA 0.131 52.976 53.050 -0.341 0.000 0.982 128 N CB 1.266 39.587 38.487 -0.277 0.000 1.170 128 N HN 0.162 nan 8.380 nan 0.000 0.474 129 I N 1.594 121.944 120.570 -0.367 0.000 2.436 129 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 129 I C -0.852 174.938 176.117 -0.544 0.000 1.010 129 I CA -0.788 60.225 61.300 -0.479 0.000 1.098 129 I CB 1.982 39.685 38.000 -0.495 0.000 1.266 129 I HN 0.157 nan 8.210 nan 0.000 0.434 130 L N 6.745 127.688 121.223 -0.467 0.000 2.324 130 L HA 0.467 4.806 4.340 -0.001 0.000 0.274 130 L C 0.164 176.903 176.870 -0.219 0.000 1.012 130 L CA 0.192 54.853 54.840 -0.299 0.000 0.859 130 L CB 1.185 43.166 42.059 -0.130 0.000 1.224 130 L HN 0.559 nan 8.230 nan 0.000 0.429 131 T N 2.510 116.904 114.554 -0.267 0.000 2.726 131 T HA 0.096 4.446 4.350 -0.001 0.000 0.294 131 T C 0.086 174.782 174.700 -0.006 0.000 1.013 131 T CA -0.246 61.767 62.100 -0.146 0.000 0.996 131 T CB 0.150 68.920 68.868 -0.164 0.000 1.016 131 T HN 0.394 nan 8.240 nan 0.000 0.529 132 H N 0.407 119.469 119.070 -0.013 0.000 3.125 132 H HA 0.087 4.643 4.556 -0.001 0.000 0.310 132 H C 1.574 176.920 175.328 0.031 0.000 0.980 132 H CA 1.660 57.724 56.048 0.026 0.000 1.422 132 H CB -0.232 29.550 29.762 0.032 0.000 1.432 132 H HN 0.981 nan 8.280 nan 0.000 0.577 133 G N 3.132 111.897 108.800 -0.059 0.000 2.166 133 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 133 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 133 G C 0.481 175.405 174.900 0.040 0.000 0.986 133 G CA 0.489 45.610 45.100 0.034 0.000 0.683 133 G HN 0.917 nan 8.290 nan 0.000 0.527 134 A N -0.814 122.023 122.820 0.028 0.000 2.407 134 A HA 0.679 4.999 4.320 -0.001 0.000 0.248 134 A C 0.257 177.870 177.584 0.049 0.000 1.082 134 A CA 0.421 52.474 52.037 0.027 0.000 0.785 134 A CB 1.180 20.178 19.000 -0.002 0.000 1.020 134 A HN 1.176 nan 8.150 nan 0.000 0.489 135 V N 3.460 123.403 119.914 0.048 0.000 2.443 135 V HA 0.301 4.421 4.120 -0.001 0.000 0.293 135 V C -0.426 175.695 176.094 0.045 0.000 1.021 135 V CA -0.207 62.144 62.300 0.084 0.000 0.848 135 V CB 1.210 33.069 31.823 0.060 0.000 0.998 135 V HN 0.721 nan 8.190 nan 0.000 0.424 136 L N 4.619 125.851 121.223 0.015 0.000 2.257 136 L HA 0.724 5.063 4.340 -0.001 0.000 0.290 136 L C 0.869 177.679 176.870 -0.101 0.000 1.044 136 L CA -0.275 54.527 54.840 -0.063 0.000 0.810 136 L CB 1.419 43.414 42.059 -0.107 0.000 1.193 136 L HN 0.751 nan 8.230 nan 0.000 0.425 137 A N 2.890 125.642 122.820 -0.114 0.000 2.281 137 A HA 0.536 4.855 4.320 -0.001 0.000 0.271 137 A C 0.800 178.174 177.584 -0.351 0.000 1.196 137 A CA 0.246 52.175 52.037 -0.180 0.000 0.807 137 A CB -0.047 18.835 19.000 -0.197 0.000 1.138 137 A HN 0.763 nan 8.150 nan 0.000 0.506 138 G N -2.141 106.350 108.800 -0.514 0.000 2.559 138 G HA2 0.371 4.330 3.960 -0.001 0.000 0.235 138 G HA3 0.371 4.330 3.960 -0.001 0.000 0.235 138 G C 0.218 174.718 174.900 -0.666 0.000 1.266 138 G CA 0.597 45.149 45.100 -0.913 0.000 0.847 138 G HN 1.039 nan 8.290 nan 0.000 0.583 139 H N -1.857 116.801 119.070 -0.688 0.000 2.861 139 H HA -0.170 4.385 4.556 -0.001 0.000 0.289 139 H C 0.245 175.216 175.328 -0.596 0.000 1.176 139 H CA 0.758 56.379 56.048 -0.711 0.000 1.146 139 H CB -1.967 26.961 29.762 -1.391 0.000 1.330 139 H HN 0.279 nan 8.280 nan 0.000 0.379 140 V N 1.674 121.362 119.914 -0.377 0.000 2.498 140 V HA 0.242 4.362 4.120 -0.001 0.000 0.279 140 V C 0.950 176.874 176.094 -0.282 0.000 1.048 140 V CA 0.154 62.276 62.300 -0.297 0.000 0.967 140 V CB 1.916 33.620 31.823 -0.199 0.000 0.988 140 V HN 0.258 nan 8.190 nan 0.000 0.473 141 T N 6.491 120.838 114.554 -0.345 0.000 2.786 141 T HA 0.646 4.995 4.350 -0.001 0.000 0.283 141 T C -0.695 173.989 174.700 -0.028 0.000 0.992 141 T CA -0.369 61.593 62.100 -0.229 0.000 0.954 141 T CB 1.165 69.793 68.868 -0.401 0.000 0.934 141 T HN 0.216 nan 8.240 nan 0.000 0.440 142 L N 2.602 123.845 121.223 0.033 0.000 2.329 142 L HA 0.690 5.030 4.340 -0.001 0.000 0.279 142 L C 1.129 178.069 176.870 0.117 0.000 1.014 142 L CA -0.043 54.847 54.840 0.084 0.000 0.814 142 L CB 1.547 43.620 42.059 0.023 0.000 1.257 142 L HN 0.805 nan 8.230 nan 0.000 0.424 143 G N 1.800 110.697 108.800 0.160 0.000 3.107 143 G HA2 0.090 4.049 3.960 -0.001 0.000 0.155 143 G HA3 0.090 4.049 3.960 -0.001 0.000 0.155 143 G C -0.113 174.819 174.900 0.054 0.000 1.875 143 G CA -0.174 45.015 45.100 0.148 0.000 1.004 143 G HN 0.536 nan 8.290 nan 0.000 0.480 144 N N -0.828 117.894 118.700 0.036 0.000 2.314 144 N HA 0.412 5.152 4.740 -0.001 0.000 0.304 144 N C -0.746 174.700 175.510 -0.106 0.000 1.073 144 N CA -0.668 52.361 53.050 -0.035 0.000 0.822 144 N CB 1.663 40.192 38.487 0.070 0.000 1.280 144 N HN 0.308 nan 8.380 nan 0.000 0.489 145 F N -0.958 118.791 119.950 -0.335 0.000 3.093 145 F HA -0.277 4.250 4.527 -0.001 0.000 0.287 145 F C 0.526 176.179 175.800 -0.244 0.000 0.882 145 F CA 0.309 58.066 58.000 -0.404 0.000 1.063 145 F CB -1.540 36.895 39.000 -0.941 0.000 1.097 145 F HN 0.504 nan 8.300 nan 0.000 0.604 146 A N 0.183 122.990 122.820 -0.023 0.000 2.354 146 A HA 0.593 4.912 4.320 -0.001 0.000 0.269 146 A C -0.605 177.022 177.584 0.072 0.000 1.109 146 A CA -0.183 51.881 52.037 0.045 0.000 0.800 146 A CB 0.455 19.469 19.000 0.023 0.000 1.045 146 A HN 0.364 nan 8.150 nan 0.000 0.489 147 F N 3.734 123.673 119.950 -0.019 0.000 2.427 147 F HA 0.533 5.060 4.527 -0.001 0.000 0.348 147 F C -0.701 175.084 175.800 -0.024 0.000 1.125 147 F CA -0.903 57.078 58.000 -0.032 0.000 0.989 147 F CB 1.002 39.996 39.000 -0.010 0.000 1.165 147 F HN 0.338 nan 8.300 nan 0.000 0.442 148 I N 5.245 125.641 120.570 -0.290 0.000 2.330 148 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 148 I C 0.375 176.341 176.117 -0.253 0.000 1.001 148 I CA -0.262 60.946 61.300 -0.154 0.000 1.193 148 I CB 0.921 38.844 38.000 -0.129 0.000 1.345 148 I HN 0.499 nan 8.210 nan 0.000 0.461 149 S N 3.854 119.562 115.700 0.013 0.000 2.641 149 S HA 0.449 4.918 4.470 -0.001 0.000 0.261 149 S C 0.758 175.373 174.600 0.024 0.000 1.257 149 S CA -0.502 57.747 58.200 0.082 0.000 0.983 149 S CB 0.899 64.228 63.200 0.215 0.000 0.990 149 S HN 0.813 nan 8.310 nan 0.000 0.572 150 G N -0.174 108.664 108.800 0.062 0.000 2.398 150 G HA2 0.392 4.351 3.960 -0.001 0.000 0.246 150 G HA3 0.392 4.351 3.960 -0.001 0.000 0.246 150 G C 0.151 175.087 174.900 0.060 0.000 1.289 150 G CA -0.466 44.674 45.100 0.068 0.000 0.869 150 G HN 0.815 nan 8.290 nan 0.000 0.543 151 L N 0.028 121.288 121.223 0.061 0.000 4.040 151 L HA -0.185 4.155 4.340 -0.001 0.000 0.410 151 L C 0.587 177.479 176.870 0.037 0.000 1.187 151 L CA -0.277 54.593 54.840 0.051 0.000 0.956 151 L CB -1.926 40.164 42.059 0.052 0.000 2.022 151 L HN 0.334 nan 8.230 nan 0.000 0.897 152 V N 0.503 120.436 119.914 0.032 0.000 2.686 152 V HA 0.535 4.655 4.120 -0.001 0.000 0.295 152 V C 0.954 177.063 176.094 0.025 0.000 1.055 152 V CA 0.524 62.841 62.300 0.028 0.000 1.050 152 V CB 1.557 33.394 31.823 0.023 0.000 0.984 152 V HN 0.348 nan 8.190 nan 0.000 0.482 153 A N 5.181 128.017 122.820 0.027 0.000 2.291 153 A HA 0.730 5.049 4.320 -0.001 0.000 0.311 153 A C -0.783 176.823 177.584 0.037 0.000 1.224 153 A CA -0.469 51.584 52.037 0.027 0.000 0.821 153 A CB 1.132 20.147 19.000 0.025 0.000 1.172 153 A HN 0.618 nan 8.150 nan 0.000 0.494 154 V N 4.372 124.303 119.914 0.029 0.000 2.370 154 V HA 0.215 4.335 4.120 -0.001 0.000 0.279 154 V C 0.486 176.609 176.094 0.047 0.000 1.029 154 V CA -0.666 61.659 62.300 0.042 0.000 0.870 154 V CB 1.105 32.938 31.823 0.016 0.000 0.984 154 V HN 0.940 nan 8.190 nan 0.000 0.451 155 H N 5.087 124.154 119.070 -0.006 0.000 2.815 155 H HA 0.135 4.690 4.556 -0.001 0.000 0.350 155 H C 0.442 175.756 175.328 -0.023 0.000 1.080 155 H CA -0.314 55.735 56.048 0.001 0.000 1.433 155 H CB 0.964 30.744 29.762 0.030 0.000 1.432 155 H HN 0.864 nan 8.280 nan 0.000 0.592 156 Q N 2.678 122.356 119.800 -0.203 0.000 2.326 156 Q HA -0.082 4.258 4.340 -0.001 0.000 0.314 156 Q C -0.335 175.770 176.000 0.174 0.000 1.091 156 Q CA 0.337 56.050 55.803 -0.150 0.000 0.974 156 Q CB 0.133 28.730 28.738 -0.236 0.000 1.220 156 Q HN 0.697 nan 8.270 nan 0.000 0.398 157 F N -2.034 117.934 119.950 0.030 0.000 2.794 157 F HA -0.261 4.266 4.527 -0.001 0.000 0.335 157 F C 0.018 175.786 175.800 -0.054 0.000 0.653 157 F CA 0.259 58.248 58.000 -0.019 0.000 1.266 157 F CB -2.176 36.841 39.000 0.028 0.000 1.666 157 F HN 0.669 nan 8.300 nan 0.000 0.314 158 C N 1.083 120.409 119.300 0.044 0.000 2.539 158 C HA 0.521 4.980 4.460 -0.001 0.000 0.392 158 C C 0.629 175.540 174.990 -0.131 0.000 1.269 158 C CA -0.280 58.767 59.018 0.047 0.000 2.250 158 C CB -0.087 27.703 27.740 0.083 0.000 2.584 158 C HN 0.197 nan 8.230 nan 0.000 0.589 159 F N 1.416 121.406 119.950 0.066 0.000 2.443 159 F HA 0.533 5.060 4.527 -0.001 0.000 0.335 159 F C 0.159 176.119 175.800 0.266 0.000 1.104 159 F CA -0.421 57.643 58.000 0.106 0.000 1.013 159 F CB 1.261 40.213 39.000 -0.080 0.000 1.136 159 F HN 0.179 nan 8.300 nan 0.000 0.470 160 V N 3.159 123.317 119.914 0.406 0.000 2.350 160 V HA 0.527 4.647 4.120 -0.001 0.000 0.285 160 V C 0.452 176.725 176.094 0.298 0.000 1.014 160 V CA -0.906 61.568 62.300 0.291 0.000 0.831 160 V CB 1.068 32.973 31.823 0.136 0.000 1.000 160 V HN 0.910 nan 8.190 nan 0.000 0.433 161 G N 2.742 111.611 108.800 0.115 0.000 2.606 161 G HA2 0.302 4.262 3.960 -0.001 0.000 0.252 161 G HA3 0.302 4.262 3.960 -0.001 0.000 0.252 161 G C -0.355 174.558 174.900 0.021 0.000 1.206 161 G CA -0.455 44.605 45.100 -0.066 0.000 0.861 161 G HN 0.650 nan 8.290 nan 0.000 0.561 162 D N -0.570 119.913 120.400 0.138 0.000 2.472 162 D HA 0.045 4.685 4.640 -0.001 0.000 0.237 162 D C 0.240 176.639 176.300 0.165 0.000 1.141 162 D CA 0.789 54.879 54.000 0.150 0.000 0.875 162 D CB 0.072 41.075 40.800 0.338 0.000 1.192 162 D HN 0.448 nan 8.370 nan 0.000 0.450 163 Y N -1.376 119.034 120.300 0.182 0.000 4.079 163 Y HA -0.318 4.232 4.550 -0.001 0.000 0.223 163 Y C 0.886 176.879 175.900 0.155 0.000 1.155 163 Y CA 0.690 58.913 58.100 0.205 0.000 1.805 163 Y CB -1.990 36.646 38.460 0.293 0.000 1.571 163 Y HN 0.309 nan 8.280 nan 0.000 0.654 164 S N -0.262 115.540 115.700 0.171 0.000 2.693 164 S HA 0.793 5.263 4.470 -0.001 0.000 0.276 164 S C -0.236 174.446 174.600 0.136 0.000 1.192 164 S CA -0.620 57.650 58.200 0.116 0.000 0.994 164 S CB 2.472 65.686 63.200 0.024 0.000 1.012 164 S HN 0.346 nan 8.310 nan 0.000 0.550 165 M N 1.642 121.306 119.600 0.106 0.000 2.263 165 M HA 0.607 5.086 4.480 -0.001 0.000 0.295 165 M C -2.188 174.172 176.300 0.099 0.000 1.028 165 M CA -0.503 54.877 55.300 0.132 0.000 0.921 165 M CB 1.860 34.502 32.600 0.069 0.000 1.601 165 M HN 0.483 nan 8.290 nan 0.000 0.440 166 V N 4.721 124.717 119.914 0.136 0.000 2.384 166 V HA 0.868 4.987 4.120 -0.001 0.000 0.287 166 V C 0.400 176.563 176.094 0.116 0.000 1.020 166 V CA -0.735 61.618 62.300 0.089 0.000 0.850 166 V CB 0.839 32.701 31.823 0.064 0.000 0.987 166 V HN 1.060 nan 8.190 nan 0.000 0.436 167 A N 3.654 126.518 122.820 0.073 0.000 2.366 167 A HA 0.653 4.973 4.320 -0.001 0.000 0.249 167 A C 1.065 178.690 177.584 0.068 0.000 1.084 167 A CA 0.288 52.368 52.037 0.071 0.000 0.794 167 A CB 0.123 19.141 19.000 0.030 0.000 1.034 167 A HN 1.323 nan 8.150 nan 0.000 0.491 168 G N -0.682 108.160 108.800 0.071 0.000 2.163 168 G HA2 0.296 4.256 3.960 -0.001 0.000 0.239 168 G HA3 0.296 4.256 3.960 -0.001 0.000 0.239 168 G C 0.474 175.399 174.900 0.040 0.000 1.148 168 G CA 0.522 45.657 45.100 0.058 0.000 0.880 168 G HN 1.537 nan 8.290 nan 0.000 0.466 169 L N -0.679 120.567 121.223 0.039 0.000 4.179 169 L HA -0.237 4.103 4.340 -0.001 0.000 0.418 169 L C 1.632 178.517 176.870 0.026 0.000 1.168 169 L CA 0.314 55.172 54.840 0.030 0.000 0.972 169 L CB -1.709 40.365 42.059 0.025 0.000 2.005 169 L HN 0.922 nan 8.230 nan 0.000 0.935 170 A N 0.684 123.520 122.820 0.027 0.000 2.425 170 A HA 0.357 4.676 4.320 -0.001 0.000 0.249 170 A C 0.642 178.242 177.584 0.025 0.000 1.084 170 A CA 0.009 52.060 52.037 0.022 0.000 0.781 170 A CB 0.525 19.537 19.000 0.021 0.000 1.019 170 A HN 0.223 nan 8.150 nan 0.000 0.490 171 K N 3.212 123.626 120.400 0.024 0.000 2.299 171 K HA 0.433 4.753 4.320 -0.001 0.000 0.268 171 K C -1.282 175.339 176.600 0.035 0.000 1.075 171 K CA -0.273 56.034 56.287 0.033 0.000 0.936 171 K CB 0.536 33.055 32.500 0.031 0.000 1.228 171 K HN 0.455 nan 8.250 nan 0.000 0.454 172 V N 5.721 125.663 119.914 0.046 0.000 2.385 172 V HA 0.068 4.187 4.120 -0.001 0.000 0.269 172 V C 0.985 177.121 176.094 0.070 0.000 1.043 172 V CA -0.307 62.022 62.300 0.049 0.000 0.906 172 V CB 1.092 32.946 31.823 0.052 0.000 0.995 172 V HN 0.707 nan 8.190 nan 0.000 0.467 173 V N 1.550 121.482 119.914 0.029 0.000 3.604 173 V HA 0.417 4.536 4.120 -0.001 0.000 0.277 173 V C 0.421 176.471 176.094 -0.072 0.000 1.399 173 V CA 0.296 62.572 62.300 -0.040 0.000 1.034 173 V CB -0.090 31.683 31.823 -0.083 0.000 0.824 173 V HN 0.758 nan 8.190 nan 0.000 0.439 174 Q N 0.198 119.995 119.800 -0.004 0.000 2.587 174 Q HA 0.423 4.763 4.340 -0.001 0.000 0.293 174 Q C -1.341 174.701 176.000 0.069 0.000 1.083 174 Q CA -1.109 54.705 55.803 0.019 0.000 0.792 174 Q CB 1.529 30.272 28.738 0.009 0.000 1.484 174 Q HN 0.264 nan 8.270 nan 0.000 0.446 175 D N 0.719 121.177 120.400 0.097 0.000 2.449 175 D HA 0.064 4.703 4.640 -0.001 0.000 0.236 175 D C -0.800 175.609 176.300 0.182 0.000 1.149 175 D CA 0.363 54.479 54.000 0.194 0.000 0.878 175 D CB 0.647 41.567 40.800 0.199 0.000 1.198 175 D HN 0.048 nan 8.370 nan 0.000 0.446 176 V N 4.829 124.875 119.914 0.220 0.000 2.333 176 V HA 0.253 4.372 4.120 -0.001 0.000 0.274 176 V C -1.963 174.108 176.094 -0.039 0.000 1.028 176 V CA -1.477 60.875 62.300 0.086 0.000 0.851 176 V CB 1.255 33.118 31.823 0.067 0.000 1.000 176 V HN 0.453 nan 8.190 nan 0.000 0.456 177 P HA 0.288 nan 4.420 nan 0.000 0.274 177 P C -2.716 174.291 177.300 -0.488 0.000 1.231 177 P CA -2.120 60.672 63.100 -0.513 0.000 0.790 177 P CB 0.135 31.802 31.700 -0.055 0.000 0.951 178 P HA -0.067 nan 4.420 nan 0.000 0.266 178 P C -0.410 176.711 177.300 -0.298 0.000 1.195 178 P CA 0.613 63.312 63.100 -0.668 0.000 0.768 178 P CB -0.255 30.791 31.700 -1.090 0.000 0.838 179 Y N -1.538 118.891 120.300 0.215 0.000 4.668 179 Y HA -0.211 4.338 4.550 -0.001 0.000 0.234 179 Y C 0.479 176.454 175.900 0.126 0.000 1.056 179 Y CA 0.648 58.895 58.100 0.245 0.000 2.025 179 Y CB -2.848 35.813 38.460 0.335 0.000 1.613 179 Y HN 0.198 nan 8.280 nan 0.000 0.653 180 S N -0.927 114.834 115.700 0.102 0.000 2.648 180 S HA 0.796 5.265 4.470 -0.001 0.000 0.305 180 S C 0.308 174.906 174.600 -0.003 0.000 1.094 180 S CA -0.669 57.522 58.200 -0.015 0.000 0.983 180 S CB 2.340 65.454 63.200 -0.144 0.000 1.101 180 S HN 0.133 nan 8.310 nan 0.000 0.514 181 T N 1.702 116.231 114.554 -0.041 0.000 2.779 181 T HA 0.577 4.927 4.350 -0.001 0.000 0.280 181 T C -0.861 173.792 174.700 -0.078 0.000 0.987 181 T CA -0.391 61.688 62.100 -0.035 0.000 0.966 181 T CB 1.103 69.954 68.868 -0.029 0.000 0.933 181 T HN 0.299 nan 8.240 nan 0.000 0.442 182 V N 3.233 123.119 119.914 -0.047 0.000 2.555 182 V HA 0.659 4.779 4.120 -0.001 0.000 0.302 182 V C -0.648 175.426 176.094 -0.034 0.000 1.038 182 V CA -0.676 61.587 62.300 -0.060 0.000 0.887 182 V CB 2.026 33.827 31.823 -0.037 0.000 0.991 182 V HN 0.965 nan 8.190 nan 0.000 0.434 183 D N 2.333 122.704 120.400 -0.048 0.000 2.859 183 D HA 0.732 5.372 4.640 -0.001 0.000 0.223 183 D C -0.260 176.024 176.300 -0.027 0.000 1.218 183 D CA 0.824 54.808 54.000 -0.026 0.000 0.850 183 D CB 2.104 42.887 40.800 -0.028 0.000 1.656 183 D HN 1.038 nan 8.370 nan 0.000 0.484 184 G N 1.887 110.681 108.800 -0.010 0.000 2.371 184 G HA2 0.223 4.182 3.960 -0.001 0.000 0.663 184 G HA3 0.223 4.182 3.960 -0.001 0.000 0.663 184 G C -1.621 173.279 174.900 -0.000 0.000 1.311 184 G CA -0.835 44.261 45.100 -0.008 0.000 0.985 184 G HN 0.675 nan 8.290 nan 0.000 0.566 185 N N 1.148 119.849 118.700 0.002 0.000 2.594 185 N HA 0.535 5.275 4.740 -0.001 0.000 0.280 185 N C -2.097 173.416 175.510 0.005 0.000 1.156 185 N CA -0.995 52.059 53.050 0.006 0.000 0.831 185 N CB 1.274 39.768 38.487 0.011 0.000 1.379 185 N HN 0.701 nan 8.380 nan 0.000 0.536 186 P HA 0.215 nan 4.420 nan 0.000 0.271 186 P C -0.255 177.040 177.300 -0.008 0.000 1.216 186 P CA -0.224 62.876 63.100 0.001 0.000 0.771 186 P CB 0.529 32.230 31.700 0.001 0.000 0.864 187 S N 1.473 117.168 115.700 -0.008 0.000 2.576 187 S HA 0.501 4.971 4.470 -0.001 0.000 0.276 187 S C 0.308 174.883 174.600 -0.041 0.000 1.339 187 S CA -0.420 57.767 58.200 -0.021 0.000 1.039 187 S CB 0.502 63.695 63.200 -0.011 0.000 0.902 187 S HN 0.772 nan 8.310 nan 0.000 0.516 188 T N -1.672 112.837 114.554 -0.075 0.000 2.883 188 T HA 0.554 4.903 4.350 -0.001 0.000 0.296 188 T C -0.510 174.063 174.700 -0.212 0.000 1.117 188 T CA -0.976 61.046 62.100 -0.130 0.000 1.006 188 T CB 0.770 69.555 68.868 -0.138 0.000 1.191 188 T HN 0.555 nan 8.240 nan 0.000 0.508 189 V N 2.647 122.353 119.914 -0.348 0.000 2.479 189 V HA 0.120 4.240 4.120 -0.001 0.000 0.281 189 V C 1.292 176.924 176.094 -0.770 0.000 1.031 189 V CA -0.113 61.882 62.300 -0.508 0.000 1.038 189 V CB 0.792 32.253 31.823 -0.603 0.000 0.981 189 V HN 0.880 nan 8.190 nan 0.000 0.478 190 V N 4.097 123.749 119.914 -0.437 0.000 2.825 190 V HA 0.423 4.542 4.120 -0.001 0.000 0.246 190 V C 1.194 177.181 176.094 -0.179 0.000 1.068 190 V CA 1.669 63.794 62.300 -0.291 0.000 1.088 190 V CB -0.026 31.716 31.823 -0.134 0.000 0.733 190 V HN 1.127 nan 8.190 nan 0.000 0.468 191 G N -1.041 107.673 108.800 -0.144 0.000 2.404 191 G HA2 0.251 4.211 3.960 -0.001 0.000 0.253 191 G HA3 0.251 4.211 3.960 -0.001 0.000 0.253 191 G C -1.531 173.370 174.900 0.001 0.000 1.253 191 G CA -0.862 44.265 45.100 0.045 0.000 0.917 191 G HN 0.047 nan 8.290 nan 0.000 0.480 192 L N 0.658 121.916 121.223 0.058 0.000 2.399 192 L HA 0.440 4.780 4.340 -0.001 0.000 0.266 192 L C 0.137 177.047 176.870 0.067 0.000 1.114 192 L CA -0.851 54.036 54.840 0.077 0.000 0.804 192 L CB 1.236 43.377 42.059 0.137 0.000 1.146 192 L HN 0.495 nan 8.230 nan 0.000 0.451 193 N N 0.294 119.055 118.700 0.101 0.000 2.719 193 N HA 0.092 4.831 4.740 -0.001 0.000 0.243 193 N C 0.498 176.062 175.510 0.091 0.000 1.104 193 N CA 0.120 53.223 53.050 0.088 0.000 0.981 193 N CB 0.755 39.315 38.487 0.121 0.000 1.290 193 N HN 0.487 nan 8.380 nan 0.000 0.513 194 S N 0.976 116.707 115.700 0.051 0.000 2.428 194 S HA -0.084 4.385 4.470 -0.001 0.000 0.230 194 S C 1.755 176.355 174.600 -0.000 0.000 1.014 194 S CA 0.405 58.625 58.200 0.033 0.000 0.957 194 S CB 0.016 63.229 63.200 0.022 0.000 0.784 194 S HN 0.493 nan 8.310 nan 0.000 0.499 195 V N 1.682 121.590 119.914 -0.011 0.000 2.719 195 V HA 0.015 4.135 4.120 -0.001 0.000 0.252 195 V C 2.080 178.160 176.094 -0.024 0.000 1.065 195 V CA 1.755 64.034 62.300 -0.035 0.000 1.086 195 V CB -0.784 31.004 31.823 -0.058 0.000 0.700 195 V HN 0.511 nan 8.190 nan 0.000 0.467 196 G N -0.608 108.210 108.800 0.030 0.000 2.404 196 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.215 196 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.215 196 G C 1.557 176.401 174.900 -0.094 0.000 1.174 196 G CA 1.086 46.257 45.100 0.117 0.000 0.780 196 G HN 0.468 nan 8.290 nan 0.000 0.537 197 M N -0.077 119.454 119.600 -0.116 0.000 2.200 197 M HA 0.056 4.536 4.480 -0.001 0.000 0.265 197 M C 2.555 178.647 176.300 -0.346 0.000 1.066 197 M CA 1.042 56.166 55.300 -0.294 0.000 1.127 197 M CB -0.118 32.496 32.600 0.024 0.000 1.379 197 M HN 0.116 nan 8.290 nan 0.000 0.420 198 K N 0.123 120.415 120.400 -0.181 0.000 2.097 198 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 198 K C 1.805 178.275 176.600 -0.217 0.000 1.049 198 K CA 1.200 57.395 56.287 -0.153 0.000 0.933 198 K CB -0.026 32.422 32.500 -0.085 0.000 0.717 198 K HN 0.282 nan 8.250 nan 0.000 0.442 199 R N -0.200 120.160 120.500 -0.232 0.000 2.310 199 R HA 0.114 4.454 4.340 -0.001 0.000 0.202 199 R C 1.623 177.673 176.300 -0.416 0.000 0.933 199 R CA 0.344 56.307 56.100 -0.228 0.000 1.054 199 R CB 0.296 30.531 30.300 -0.107 0.000 0.985 199 R HN 0.101 nan 8.270 nan 0.000 0.489 200 A N 0.319 122.677 122.820 -0.770 0.000 2.208 200 A HA 0.189 4.509 4.320 -0.001 0.000 0.209 200 A C 1.595 178.655 177.584 -0.873 0.000 1.161 200 A CA 0.750 52.009 52.037 -1.297 0.000 0.782 200 A CB -0.225 17.209 19.000 -2.610 0.000 0.816 200 A HN 0.390 nan 8.150 nan 0.000 0.477 201 G N -1.343 107.145 108.800 -0.520 0.000 2.168 201 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.263 201 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.263 201 G C 0.188 175.024 174.900 -0.108 0.000 0.977 201 G CA 0.140 45.090 45.100 -0.249 0.000 0.659 201 G HN 0.479 nan 8.290 nan 0.000 0.533 202 F N 2.365 122.191 119.950 -0.206 0.000 2.623 202 F HA 0.235 4.762 4.527 -0.001 0.000 0.383 202 F C 1.740 177.461 175.800 -0.131 0.000 1.077 202 F CA -0.010 57.880 58.000 -0.185 0.000 1.268 202 F CB 0.449 39.302 39.000 -0.245 0.000 1.053 202 F HN 0.327 nan 8.300 nan 0.000 0.571 203 S N 3.610 119.366 115.700 0.093 0.000 2.584 203 S HA 0.122 4.592 4.470 -0.001 0.000 0.270 203 S C -1.825 172.776 174.600 0.002 0.000 1.346 203 S CA -1.271 56.941 58.200 0.020 0.000 1.018 203 S CB 1.268 64.464 63.200 -0.007 0.000 0.899 203 S HN 0.356 nan 8.310 nan 0.000 0.542 204 P HA -0.146 nan 4.420 nan 0.000 0.217 204 P C 1.006 178.288 177.300 -0.031 0.000 1.148 204 P CA 1.452 64.543 63.100 -0.015 0.000 0.834 204 P CB 0.001 31.691 31.700 -0.016 0.000 0.783 205 E N -0.952 119.222 120.200 -0.043 0.000 2.047 205 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 205 E C 2.053 178.596 176.600 -0.095 0.000 0.987 205 E CA 0.884 57.247 56.400 -0.062 0.000 0.799 205 E CB -1.328 28.336 29.700 -0.060 0.000 0.752 205 E HN 0.019 nan 8.360 nan 0.000 0.449 206 V N 0.997 120.834 119.914 -0.129 0.000 2.343 206 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 206 V C 2.183 178.125 176.094 -0.254 0.000 1.051 206 V CA 1.863 64.013 62.300 -0.250 0.000 1.036 206 V CB -0.415 31.174 31.823 -0.390 0.000 0.654 206 V HN 0.195 nan 8.190 nan 0.000 0.451 207 R N -0.012 120.408 120.500 -0.133 0.000 2.075 207 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 207 R C 2.257 178.537 176.300 -0.033 0.000 1.126 207 R CA 1.451 57.513 56.100 -0.064 0.000 0.963 207 R CB -0.422 29.883 30.300 0.008 0.000 0.858 207 R HN 0.495 nan 8.270 nan 0.000 0.435 208 N N 0.864 119.545 118.700 -0.032 0.000 2.120 208 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 208 N C 1.635 177.147 175.510 0.004 0.000 1.024 208 N CA 1.517 54.563 53.050 -0.007 0.000 0.852 208 N CB -0.284 38.189 38.487 -0.023 0.000 1.003 208 N HN 0.209 nan 8.380 nan 0.000 0.424 209 A N 0.946 123.738 122.820 -0.047 0.000 1.902 209 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 209 A C 2.341 179.905 177.584 -0.033 0.000 1.181 209 A CA 0.875 52.887 52.037 -0.042 0.000 0.623 209 A CB -0.626 18.313 19.000 -0.102 0.000 0.818 209 A HN 0.226 nan 8.150 nan 0.000 0.443 210 I N -0.519 119.998 120.570 -0.088 0.000 2.226 210 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 210 I C 2.542 178.704 176.117 0.074 0.000 1.100 210 I CA 1.905 63.166 61.300 -0.064 0.000 1.374 210 I CB -0.215 37.707 38.000 -0.131 0.000 1.057 210 I HN 0.398 nan 8.210 nan 0.000 0.413 211 K N 0.410 120.881 120.400 0.117 0.000 2.057 211 K HA -0.295 4.024 4.320 -0.001 0.000 0.207 211 K C 2.290 178.983 176.600 0.155 0.000 1.049 211 K CA 1.854 58.249 56.287 0.180 0.000 0.931 211 K CB -0.229 32.350 32.500 0.130 0.000 0.714 211 K HN 0.325 nan 8.250 nan 0.000 0.440 212 H N -0.057 119.025 119.070 0.020 0.000 2.353 212 H HA -0.029 4.527 4.556 -0.001 0.000 0.300 212 H C 1.642 176.945 175.328 -0.042 0.000 1.090 212 H CA 2.008 58.052 56.048 -0.005 0.000 1.327 212 H CB -0.217 29.524 29.762 -0.035 0.000 1.383 212 H HN 0.341 nan 8.280 nan 0.000 0.508 213 A N -0.199 122.521 122.820 -0.167 0.000 1.908 213 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 213 A C 1.933 179.277 177.584 -0.399 0.000 1.181 213 A CA 1.667 53.496 52.037 -0.346 0.000 0.627 213 A CB -1.004 17.762 19.000 -0.390 0.000 0.818 213 A HN 0.599 nan 8.150 nan 0.000 0.445 214 Y N -0.181 120.063 120.300 -0.093 0.000 2.475 214 Y HA -0.017 4.533 4.550 -0.001 0.000 0.289 214 Y C 2.251 178.151 175.900 0.001 0.000 1.121 214 Y CA 1.056 59.134 58.100 -0.037 0.000 1.257 214 Y CB -0.182 38.395 38.460 0.195 0.000 1.026 214 Y HN 0.404 nan 8.280 nan 0.000 0.555 215 K N 0.176 120.654 120.400 0.130 0.000 2.026 215 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 215 K C 1.829 178.399 176.600 -0.051 0.000 1.048 215 K CA 1.788 58.142 56.287 0.112 0.000 0.929 215 K CB -0.334 32.181 32.500 0.025 0.000 0.713 215 K HN 0.126 nan 8.250 nan 0.000 0.439 216 V N 1.701 121.473 119.914 -0.237 0.000 2.261 216 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 216 V C 2.389 178.342 176.094 -0.234 0.000 1.047 216 V CA 1.865 64.015 62.300 -0.250 0.000 1.015 216 V CB -0.360 31.259 31.823 -0.341 0.000 0.642 216 V HN 0.323 nan 8.190 nan 0.000 0.446 217 I N -1.418 118.954 120.570 -0.330 0.000 2.179 217 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 217 I C 2.221 178.094 176.117 -0.406 0.000 1.088 217 I CA 1.982 62.993 61.300 -0.482 0.000 1.357 217 I CB -0.234 37.286 38.000 -0.800 0.000 1.051 217 I HN 0.303 nan 8.210 nan 0.000 0.409 218 Y N -1.685 118.487 120.300 -0.213 0.000 2.535 218 Y HA 0.154 4.704 4.550 -0.001 0.000 0.264 218 Y C 1.507 177.036 175.900 -0.618 0.000 1.087 218 Y CA 0.163 57.990 58.100 -0.455 0.000 1.285 218 Y CB 0.159 38.181 38.460 -0.730 0.000 1.200 218 Y HN 0.151 nan 8.280 nan 0.000 0.514 219 H N -1.864 117.219 119.070 0.022 0.000 2.492 219 H HA 0.427 4.982 4.556 -0.001 0.000 0.264 219 H C 0.582 175.894 175.328 -0.027 0.000 1.150 219 H CA 0.065 56.097 56.048 -0.027 0.000 0.962 219 H CB 0.695 30.430 29.762 -0.044 0.000 1.766 219 H HN 0.065 nan 8.280 nan 0.000 0.589 220 S N -0.644 115.073 115.700 0.027 0.000 2.666 220 S HA 0.217 4.687 4.470 -0.001 0.000 0.239 220 S C 1.554 176.154 174.600 0.001 0.000 1.031 220 S CA 0.350 58.553 58.200 0.005 0.000 1.015 220 S CB 0.975 64.154 63.200 -0.036 0.000 0.981 220 S HN 0.703 nan 8.310 nan 0.000 0.547 221 G N 2.882 111.686 108.800 0.006 0.000 2.221 221 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.265 221 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.265 221 G C 0.006 174.904 174.900 -0.002 0.000 1.041 221 G CA 0.743 45.848 45.100 0.008 0.000 0.807 221 G HN 0.670 nan 8.290 nan 0.000 0.502 222 I N -3.389 117.172 120.570 -0.015 0.000 2.785 222 I HA 0.769 4.938 4.170 -0.001 0.000 0.302 222 I C 0.554 176.659 176.117 -0.021 0.000 1.069 222 I CA -1.213 60.075 61.300 -0.021 0.000 1.045 222 I CB 1.834 39.813 38.000 -0.036 0.000 1.236 222 I HN -0.031 nan 8.210 nan 0.000 0.429 223 S N 1.996 117.688 115.700 -0.013 0.000 2.550 223 S HA -0.074 4.396 4.470 -0.001 0.000 0.285 223 S C 1.383 175.965 174.600 -0.029 0.000 1.326 223 S CA 0.570 58.767 58.200 -0.005 0.000 1.037 223 S CB 0.848 64.047 63.200 -0.002 0.000 0.838 223 S HN 0.914 nan 8.310 nan 0.000 0.519 224 T N 1.856 116.404 114.554 -0.010 0.000 2.720 224 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 224 T C 2.017 176.684 174.700 -0.054 0.000 1.037 224 T CA 1.656 63.731 62.100 -0.042 0.000 1.144 224 T CB -0.207 68.699 68.868 0.064 0.000 0.864 224 T HN 0.570 nan 8.240 nan 0.000 0.444 225 R N 0.279 120.770 120.500 -0.015 0.000 2.083 225 R HA -0.080 4.260 4.340 -0.001 0.000 0.237 225 R C 2.476 178.752 176.300 -0.040 0.000 1.137 225 R CA 1.748 57.837 56.100 -0.018 0.000 0.951 225 R CB -0.201 30.098 30.300 -0.002 0.000 0.851 225 R HN 0.392 nan 8.270 nan 0.000 0.434 226 K N -0.268 120.109 120.400 -0.039 0.000 2.148 226 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 226 K C 2.060 178.618 176.600 -0.070 0.000 1.050 226 K CA 1.089 57.350 56.287 -0.044 0.000 0.942 226 K CB -0.042 32.439 32.500 -0.032 0.000 0.724 226 K HN 0.237 nan 8.250 nan 0.000 0.446 227 A N 1.084 123.845 122.820 -0.099 0.000 1.898 227 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 227 A C 1.964 179.443 177.584 -0.174 0.000 1.181 227 A CA 1.175 53.123 52.037 -0.148 0.000 0.620 227 A CB -0.367 18.512 19.000 -0.202 0.000 0.819 227 A HN 0.080 nan 8.150 nan 0.000 0.442 228 L N 0.290 121.410 121.223 -0.172 0.000 2.046 228 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 228 L C 1.928 178.737 176.870 -0.101 0.000 1.077 228 L CA 1.970 56.714 54.840 -0.160 0.000 0.747 228 L CB -1.115 40.869 42.059 -0.126 0.000 0.896 228 L HN 0.332 nan 8.230 nan 0.000 0.432 229 D N -0.568 119.788 120.400 -0.073 0.000 2.106 229 D HA -0.244 4.396 4.640 -0.001 0.000 0.191 229 D C 2.147 178.416 176.300 -0.052 0.000 0.997 229 D CA 1.366 55.335 54.000 -0.051 0.000 0.834 229 D CB 0.007 40.784 40.800 -0.038 0.000 0.956 229 D HN 0.416 nan 8.370 nan 0.000 0.448 230 E N 0.125 120.288 120.200 -0.062 0.000 2.058 230 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 230 E C 2.340 178.911 176.600 -0.049 0.000 0.997 230 E CA 0.674 57.042 56.400 -0.053 0.000 0.801 230 E CB -0.170 29.492 29.700 -0.063 0.000 0.746 230 E HN 0.200 nan 8.360 nan 0.000 0.450 231 L N 0.594 121.770 121.223 -0.078 0.000 2.042 231 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 231 L C 2.441 179.287 176.870 -0.041 0.000 1.076 231 L CA 1.546 56.346 54.840 -0.067 0.000 0.749 231 L CB -0.336 41.648 42.059 -0.125 0.000 0.893 231 L HN 0.229 nan 8.230 nan 0.000 0.432 232 E N -0.456 119.716 120.200 -0.046 0.000 2.208 232 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 232 E C 1.939 178.526 176.600 -0.022 0.000 0.988 232 E CA 0.844 57.225 56.400 -0.031 0.000 0.828 232 E CB -0.005 29.677 29.700 -0.030 0.000 0.763 232 E HN 0.476 nan 8.360 nan 0.000 0.478 233 A N 1.029 123.836 122.820 -0.022 0.000 2.251 233 A HA -0.006 4.313 4.320 -0.001 0.000 0.209 233 A C 2.018 179.594 177.584 -0.012 0.000 1.187 233 A CA 0.576 52.603 52.037 -0.016 0.000 0.823 233 A CB -0.061 18.929 19.000 -0.016 0.000 0.846 233 A HN 0.212 nan 8.150 nan 0.000 0.486 234 S N -1.592 114.103 115.700 -0.009 0.000 2.558 234 S HA 0.459 4.928 4.470 -0.001 0.000 0.217 234 S C 1.070 175.662 174.600 -0.014 0.000 0.975 234 S CA 0.900 59.099 58.200 -0.002 0.000 0.912 234 S CB -0.251 62.965 63.200 0.027 0.000 0.776 234 S HN 1.862 nan 8.310 nan 0.000 0.526 235 G N 1.280 110.070 108.800 -0.017 0.000 2.342 235 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.220 235 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.220 235 G C -1.289 173.598 174.900 -0.022 0.000 1.243 235 G CA -0.794 44.294 45.100 -0.021 0.000 1.083 235 G HN 0.272 nan 8.290 nan 0.000 0.500 236 N N 0.823 119.508 118.700 -0.025 0.000 2.417 236 N HA 0.348 5.088 4.740 -0.001 0.000 0.272 236 N C 0.199 175.692 175.510 -0.030 0.000 1.304 236 N CA 0.484 53.519 53.050 -0.025 0.000 0.906 236 N CB -0.092 38.379 38.487 -0.027 0.000 1.135 236 N HN 0.532 nan 8.380 nan 0.000 0.483 237 L N 3.771 124.980 121.223 -0.024 0.000 2.309 237 L HA 0.498 4.837 4.340 -0.001 0.000 0.282 237 L C 0.876 177.730 176.870 -0.026 0.000 1.036 237 L CA -1.103 53.721 54.840 -0.027 0.000 0.806 237 L CB 0.879 42.925 42.059 -0.020 0.000 1.220 237 L HN 0.441 nan 8.230 nan 0.000 0.429 238 I N -1.630 118.914 120.570 -0.042 0.000 3.079 238 I HA 0.208 4.378 4.170 -0.001 0.000 0.295 238 I C 0.940 177.044 176.117 -0.022 0.000 1.094 238 I CA -0.454 60.818 61.300 -0.048 0.000 1.295 238 I CB 0.665 38.610 38.000 -0.091 0.000 1.443 238 I HN 0.531 nan 8.210 nan 0.000 0.607 239 E N 1.520 121.712 120.200 -0.012 0.000 2.110 239 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 239 E C 1.922 178.582 176.600 0.100 0.000 0.988 239 E CA 1.642 58.066 56.400 0.039 0.000 0.804 239 E CB -0.176 29.546 29.700 0.036 0.000 0.745 239 E HN 0.738 nan 8.360 nan 0.000 0.458 240 Q N -0.762 119.058 119.800 0.033 0.000 2.124 240 Q HA -0.070 4.270 4.340 -0.001 0.000 0.202 240 Q C 2.165 178.269 176.000 0.173 0.000 0.977 240 Q CA 1.169 57.045 55.803 0.122 0.000 0.850 240 Q CB -0.147 28.429 28.738 -0.270 0.000 0.901 240 Q HN 0.164 nan 8.270 nan 0.000 0.429 241 V N 0.550 120.478 119.914 0.024 0.000 2.453 241 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 241 V C 1.886 177.990 176.094 0.017 0.000 1.048 241 V CA 1.537 63.825 62.300 -0.021 0.000 1.049 241 V CB -0.372 31.410 31.823 -0.069 0.000 0.672 241 V HN 0.301 nan 8.190 nan 0.000 0.457 242 K N -0.650 119.786 120.400 0.060 0.000 2.152 242 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 242 K C 2.139 178.843 176.600 0.173 0.000 1.048 242 K CA 2.018 58.357 56.287 0.086 0.000 0.933 242 K CB -0.325 32.224 32.500 0.082 0.000 0.721 242 K HN 0.673 nan 8.250 nan 0.000 0.447 243 Y N 1.236 121.596 120.300 0.101 0.000 2.200 243 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 243 Y C 1.907 177.927 175.900 0.200 0.000 1.137 243 Y CA 1.038 59.232 58.100 0.157 0.000 1.163 243 Y CB 0.019 38.594 38.460 0.192 0.000 0.988 243 Y HN -0.083 nan 8.280 nan 0.000 0.518 244 I N 0.459 121.017 120.570 -0.021 0.000 2.127 244 I HA -0.364 3.806 4.170 -0.001 0.000 0.241 244 I C 2.241 178.423 176.117 0.109 0.000 1.075 244 I CA 1.738 63.003 61.300 -0.058 0.000 1.334 244 I CB -0.426 37.474 38.000 -0.165 0.000 1.040 244 I HN 0.280 nan 8.210 nan 0.000 0.405 245 I N 0.596 121.176 120.570 0.017 0.000 2.163 245 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 245 I C 2.654 178.843 176.117 0.121 0.000 1.085 245 I CA 1.519 62.831 61.300 0.018 0.000 1.347 245 I CB -0.455 37.526 38.000 -0.032 0.000 1.044 245 I HN 0.209 nan 8.210 nan 0.000 0.408 246 K N 0.827 121.304 120.400 0.129 0.000 2.063 246 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 246 K C 2.261 178.932 176.600 0.117 0.000 1.048 246 K CA 1.691 58.053 56.287 0.125 0.000 0.928 246 K CB -0.256 32.343 32.500 0.165 0.000 0.713 246 K HN 0.135 nan 8.250 nan 0.000 0.442 247 F N 0.540 120.486 119.950 -0.006 0.000 2.095 247 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 247 F C 1.677 177.436 175.800 -0.069 0.000 1.104 247 F CA 1.651 59.595 58.000 -0.093 0.000 1.232 247 F CB -0.252 38.614 39.000 -0.222 0.000 0.987 247 F HN -0.013 nan 8.300 nan 0.000 0.475 248 F N 0.475 120.499 119.950 0.123 0.000 2.134 248 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 248 F C 2.501 178.272 175.800 -0.047 0.000 1.097 248 F CA 1.344 59.373 58.000 0.050 0.000 1.264 248 F CB -0.718 38.310 39.000 0.047 0.000 1.001 248 F HN -0.190 nan 8.300 nan 0.000 0.479 249 R N 0.233 120.814 120.500 0.134 0.000 2.073 249 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 249 R C 1.236 177.509 176.300 -0.045 0.000 1.134 249 R CA 1.621 57.743 56.100 0.037 0.000 0.952 249 R CB -0.962 29.356 30.300 0.030 0.000 0.850 249 R HN 0.263 nan 8.270 nan 0.000 0.433 250 D N 0.440 120.767 120.400 -0.121 0.000 2.340 250 D HA -0.002 4.638 4.640 -0.001 0.000 0.220 250 D C 0.322 176.440 176.300 -0.304 0.000 1.039 250 D CA 0.255 54.133 54.000 -0.203 0.000 0.866 250 D CB 0.041 40.685 40.800 -0.260 0.000 0.913 250 D HN -0.062 nan 8.370 nan 0.000 0.523 251 S N 0.685 116.206 115.700 -0.299 0.000 2.533 251 S HA -0.021 4.448 4.470 -0.001 0.000 0.282 251 S C 0.952 175.472 174.600 -0.134 0.000 1.304 251 S CA -0.313 57.705 58.200 -0.303 0.000 1.063 251 S CB 0.748 63.788 63.200 -0.267 0.000 0.881 251 S HN 0.016 nan 8.310 nan 0.000 0.493 252 D N 4.290 124.659 120.400 -0.052 0.000 2.202 252 D HA 0.034 4.673 4.640 -0.001 0.000 0.214 252 D C 1.723 178.029 176.300 0.009 0.000 0.967 252 D CA 0.933 54.939 54.000 0.011 0.000 0.871 252 D CB 0.055 40.916 40.800 0.101 0.000 1.020 252 D HN 0.592 nan 8.370 nan 0.000 0.474 253 R N 0.337 120.862 120.500 0.042 0.000 2.276 253 R HA 0.281 4.621 4.340 -0.001 0.000 0.196 253 R C 0.920 177.218 176.300 -0.003 0.000 0.961 253 R CA 0.421 56.532 56.100 0.018 0.000 1.024 253 R CB 0.650 30.975 30.300 0.041 0.000 0.940 253 R HN 0.122 nan 8.270 nan 0.000 0.480 254 G N 0.265 109.058 108.800 -0.013 0.000 2.663 254 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.686 254 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.686 254 G C -0.831 174.054 174.900 -0.026 0.000 1.288 254 G CA -0.950 44.142 45.100 -0.015 0.000 0.836 254 G HN -0.009 nan 8.290 nan 0.000 0.584 255 V N 0.804 120.695 119.914 -0.038 0.000 2.472 255 V HA 0.589 4.708 4.120 -0.001 0.000 0.290 255 V C 1.188 177.309 176.094 0.044 0.000 1.037 255 V CA -0.091 62.175 62.300 -0.056 0.000 0.908 255 V CB 1.576 33.189 31.823 -0.350 0.000 0.985 255 V HN 1.090 nan 8.190 nan 0.000 0.454 256 T N 4.441 119.023 114.554 0.046 0.000 2.891 256 T HA -0.048 4.302 4.350 -0.001 0.000 0.296 256 T C 0.458 175.202 174.700 0.074 0.000 1.025 256 T CA 0.420 62.544 62.100 0.039 0.000 1.149 256 T CB -0.311 68.560 68.868 0.005 0.000 1.007 256 T HN 0.657 nan 8.240 nan 0.000 0.528 257 N N 1.426 120.163 118.700 0.060 0.000 2.424 257 N HA 0.032 4.772 4.740 -0.001 0.000 0.257 257 N C 0.012 175.484 175.510 -0.063 0.000 1.250 257 N CA -0.249 52.855 53.050 0.090 0.000 0.946 257 N CB 0.440 38.988 38.487 0.101 0.000 1.175 257 N HN 0.595 nan 8.380 nan 0.000 0.477 258 H N 1.546 120.470 119.070 -0.242 0.000 2.615 258 H HA 0.121 4.677 4.556 -0.001 0.000 0.363 258 H C 0.337 175.553 175.328 -0.187 0.000 1.148 258 H CA 0.089 55.874 56.048 -0.439 0.000 1.401 258 H CB 0.858 30.149 29.762 -0.784 0.000 1.461 258 H HN 0.476 nan 8.280 nan 0.000 0.588 259 R N 0.000 120.416 120.500 -0.139 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 259 R CA 0.000 56.114 56.100 0.023 0.000 0.921 259 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535