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 2gt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLIVKTSS MGDVLHTLPA LTDAQQAIPG IKFDWVVEEG FAQIPSWHAA DATA SEQUENCE VERVIPVAIR RWRKAWFSAP IKAERKAFRE ALQAKNYDAV IDAQGLVKSA DATA SEQUENCE ALVTRLAHGV KHGMDWQTAR EPLASLFYNR KHHIAKQQHA VERTRELFAK DATA SEQUENCE SLGYSKPQTQ GDYAIAQHFL TNLPTDAGEY AVFLHATTRD DKHWPEEHWR DATA SEQUENCE ELIGLLADSG IRIKLPWGAP HEEERAKRLA EGFAYVEVLP KMSLEGVARV DATA SEQUENCE LAGAKFVVSV DTGLSHLTAA LDRPNITVYG PTDPGLIGGY GKNQMVCRAP DATA SEQUENCE GNELSQLTAN AVKQFIEENA EKA 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 R N 3.276 123.747 120.500 -0.049 0.000 2.476 2 R HA 0.835 5.176 4.340 0.001 0.000 0.305 2 R C -2.324 174.013 176.300 0.062 0.000 0.965 2 R CA -0.369 55.729 56.100 -0.003 0.000 0.867 2 R CB 2.007 32.359 30.300 0.086 0.000 1.176 2 R HN 0.472 nan 8.270 nan 0.000 0.447 3 V N 5.437 125.275 119.914 -0.126 0.000 2.628 3 V HA 0.509 4.629 4.120 0.001 0.000 0.306 3 V C -0.833 175.149 176.094 -0.186 0.000 1.045 3 V CA -1.020 61.186 62.300 -0.156 0.000 0.905 3 V CB 1.719 33.345 31.823 -0.328 0.000 0.997 3 V HN 0.685 nan 8.190 nan 0.000 0.436 4 L N 5.770 126.710 121.223 -0.471 0.000 2.295 4 L HA 0.644 4.985 4.340 0.001 0.000 0.285 4 L C -0.566 176.109 176.870 -0.326 0.000 1.035 4 L CA 0.246 54.709 54.840 -0.628 0.000 0.806 4 L CB 1.078 42.409 42.059 -1.213 0.000 1.214 4 L HN 0.532 nan 8.230 nan 0.000 0.426 5 I N 5.630 126.046 120.570 -0.257 0.000 2.336 5 I HA 0.360 4.531 4.170 0.001 0.000 0.292 5 I C -0.741 175.221 176.117 -0.258 0.000 0.991 5 I CA -0.823 60.250 61.300 -0.377 0.000 1.227 5 I CB 1.751 39.282 38.000 -0.783 0.000 1.366 5 I HN 0.260 nan 8.210 nan 0.000 0.466 6 V N 6.467 126.273 119.914 -0.181 0.000 2.313 6 V HA 0.420 4.541 4.120 0.001 0.000 0.278 6 V C -0.208 175.874 176.094 -0.020 0.000 1.017 6 V CA -0.449 61.834 62.300 -0.029 0.000 0.823 6 V CB 1.026 32.858 31.823 0.014 0.000 1.010 6 V HN 0.617 nan 8.190 nan 0.000 0.443 7 K N 3.085 123.540 120.400 0.092 0.000 2.805 7 K HA 0.253 4.574 4.320 0.001 0.000 0.276 7 K C 0.575 177.367 176.600 0.320 0.000 1.209 7 K CA 0.460 56.841 56.287 0.156 0.000 1.065 7 K CB 1.085 33.637 32.500 0.087 0.000 1.363 7 K HN 0.654 nan 8.250 nan 0.000 0.546 8 T N -1.496 113.169 114.554 0.185 0.000 3.010 8 T HA 0.203 4.554 4.350 0.001 0.000 0.252 8 T C 0.670 175.478 174.700 0.181 0.000 1.047 8 T CA 0.555 62.751 62.100 0.160 0.000 1.140 8 T CB 0.096 69.002 68.868 0.063 0.000 0.885 8 T HN 0.239 nan 8.240 nan 0.000 0.464 9 S N -0.090 115.690 115.700 0.133 0.000 2.627 9 S HA 0.575 5.045 4.470 0.001 0.000 0.283 9 S C -1.106 173.502 174.600 0.013 0.000 1.127 9 S CA 0.257 58.558 58.200 0.168 0.000 0.863 9 S CB 1.368 64.671 63.200 0.172 0.000 1.121 9 S HN 1.314 nan 8.310 nan 0.000 0.479 10 S N 2.722 118.400 115.700 -0.037 0.000 2.753 10 S HA -0.138 4.333 4.470 0.001 0.000 0.856 10 S C 0.498 174.724 174.600 -0.622 0.000 0.814 10 S CA 0.620 58.693 58.200 -0.212 0.000 1.543 10 S CB -1.649 61.465 63.200 -0.145 0.000 1.109 10 S HN 1.056 nan 8.310 nan 0.000 0.287 11 M N 5.514 124.501 119.600 -1.021 0.000 2.108 11 M HA -0.010 4.471 4.480 0.001 0.000 0.261 11 M C 2.000 177.930 176.300 -0.616 0.000 1.066 11 M CA 2.784 57.370 55.300 -1.191 0.000 1.107 11 M CB -1.048 31.071 32.600 -0.801 0.000 1.356 11 M HN 0.945 nan 8.290 nan 0.000 0.406 12 G N 0.096 108.598 108.800 -0.496 0.000 2.418 12 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 12 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 12 G C 0.972 175.381 174.900 -0.819 0.000 1.158 12 G CA 1.206 45.867 45.100 -0.732 0.000 0.771 12 G HN 0.477 nan 8.290 nan 0.000 0.545 13 D N 0.253 120.378 120.400 -0.458 0.000 2.117 13 D HA -0.083 4.557 4.640 0.001 0.000 0.197 13 D C 2.767 178.991 176.300 -0.127 0.000 0.987 13 D CA 0.671 54.537 54.000 -0.223 0.000 0.829 13 D CB -0.446 40.289 40.800 -0.109 0.000 0.961 13 D HN 0.215 nan 8.370 nan 0.000 0.460 14 V N 1.110 120.925 119.914 -0.166 0.000 2.261 14 V HA -0.217 3.904 4.120 0.001 0.000 0.246 14 V C 2.682 178.812 176.094 0.060 0.000 1.047 14 V CA 1.186 63.493 62.300 0.013 0.000 1.015 14 V CB -0.532 31.180 31.823 -0.185 0.000 0.642 14 V HN 0.171 nan 8.190 nan 0.000 0.446 15 L N -0.640 120.522 121.223 -0.102 0.000 2.079 15 L HA -0.235 4.106 4.340 0.001 0.000 0.210 15 L C 2.407 179.433 176.870 0.260 0.000 1.081 15 L CA 1.883 56.749 54.840 0.044 0.000 0.752 15 L CB -0.827 41.197 42.059 -0.058 0.000 0.896 15 L HN 0.458 nan 8.230 nan 0.000 0.433 16 H N -1.561 117.584 119.070 0.126 0.000 2.545 16 H HA -0.090 4.467 4.556 0.001 0.000 0.282 16 H C 1.907 177.174 175.328 -0.102 0.000 1.020 16 H CA 0.886 56.966 56.048 0.053 0.000 1.243 16 H CB 0.127 29.882 29.762 -0.011 0.000 1.377 16 H HN 0.291 nan 8.280 nan 0.000 0.581 17 T N 0.391 114.982 114.554 0.060 0.000 3.043 17 T HA -0.007 4.344 4.350 0.001 0.000 0.263 17 T C 2.064 176.606 174.700 -0.263 0.000 1.094 17 T CA 0.170 62.179 62.100 -0.151 0.000 1.127 17 T CB 0.084 68.899 68.868 -0.088 0.000 0.905 17 T HN 0.246 nan 8.240 nan 0.000 0.490 18 L N 1.075 122.297 121.223 -0.001 0.000 2.013 18 L HA -0.096 4.245 4.340 0.001 0.000 0.212 18 L C -0.570 176.187 176.870 -0.188 0.000 1.073 18 L CA 1.589 56.430 54.840 0.002 0.000 0.753 18 L CB -1.672 40.588 42.059 0.335 0.000 0.890 18 L HN 0.169 nan 8.230 nan 0.000 0.432 19 P HA -0.172 nan 4.420 nan 0.000 0.219 19 P C 1.373 178.467 177.300 -0.344 0.000 1.146 19 P CA 1.677 64.580 63.100 -0.328 0.000 0.808 19 P CB -0.011 31.379 31.700 -0.517 0.000 0.779 20 A N -1.027 121.455 122.820 -0.562 0.000 1.930 20 A HA -0.135 4.185 4.320 0.001 0.000 0.217 20 A C 1.968 179.159 177.584 -0.656 0.000 1.175 20 A CA 1.343 52.926 52.037 -0.756 0.000 0.627 20 A CB -1.521 16.551 19.000 -1.546 0.000 0.815 20 A HN 0.088 nan 8.150 nan 0.000 0.443 21 L N -0.388 120.394 121.223 -0.735 0.000 2.093 21 L HA -0.115 4.225 4.340 0.001 0.000 0.208 21 L C 2.718 179.529 176.870 -0.100 0.000 1.085 21 L CA 2.168 56.660 54.840 -0.580 0.000 0.755 21 L CB -1.025 40.453 42.059 -0.968 0.000 0.904 21 L HN 0.321 nan 8.230 nan 0.000 0.435 22 T N -0.897 113.654 114.554 -0.005 0.000 2.652 22 T HA -0.199 4.152 4.350 0.001 0.000 0.267 22 T C 1.501 176.229 174.700 0.047 0.000 1.039 22 T CA 1.606 63.806 62.100 0.165 0.000 1.153 22 T CB -0.331 68.630 68.868 0.156 0.000 0.863 22 T HN 0.303 nan 8.240 nan 0.000 0.428 23 D N 1.362 121.747 120.400 -0.026 0.000 2.116 23 D HA -0.100 4.541 4.640 0.001 0.000 0.193 23 D C 2.355 178.539 176.300 -0.194 0.000 0.998 23 D CA 1.484 55.444 54.000 -0.067 0.000 0.836 23 D CB -0.568 40.246 40.800 0.024 0.000 0.951 23 D HN 0.422 nan 8.370 nan 0.000 0.449 24 A N 0.577 123.378 122.820 -0.031 0.000 1.902 24 A HA -0.235 4.085 4.320 0.001 0.000 0.217 24 A C 2.148 179.749 177.584 0.027 0.000 1.181 24 A CA 1.875 53.916 52.037 0.008 0.000 0.623 24 A CB -0.736 18.606 19.000 0.569 0.000 0.818 24 A HN 0.278 nan 8.150 nan 0.000 0.443 25 Q N -0.682 119.207 119.800 0.150 0.000 2.167 25 Q HA -0.216 4.124 4.340 0.001 0.000 0.202 25 Q C 2.084 178.102 176.000 0.032 0.000 0.970 25 Q CA 1.650 57.538 55.803 0.141 0.000 0.855 25 Q CB -0.107 28.769 28.738 0.231 0.000 0.911 25 Q HN 0.815 nan 8.270 nan 0.000 0.438 26 Q N -0.955 118.831 119.800 -0.023 0.000 2.187 26 Q HA 0.001 4.341 4.340 0.001 0.000 0.199 26 Q C 1.816 177.750 176.000 -0.110 0.000 0.957 26 Q CA 0.992 56.764 55.803 -0.052 0.000 0.857 26 Q CB 0.144 28.854 28.738 -0.047 0.000 0.929 26 Q HN 0.399 nan 8.270 nan 0.000 0.453 27 A N 0.554 123.233 122.820 -0.234 0.000 2.030 27 A HA 0.105 4.425 4.320 0.001 0.000 0.215 27 A C 1.093 178.589 177.584 -0.146 0.000 1.164 27 A CA 0.409 52.282 52.037 -0.274 0.000 0.697 27 A CB 0.351 18.944 19.000 -0.678 0.000 0.827 27 A HN 0.219 nan 8.150 nan 0.000 0.457 28 I N 0.982 121.485 120.570 -0.111 0.000 2.555 28 I HA 0.237 4.408 4.170 0.001 0.000 0.275 28 I C -2.827 173.282 176.117 -0.014 0.000 1.082 28 I CA -2.107 59.171 61.300 -0.036 0.000 1.167 28 I CB 1.593 39.588 38.000 -0.009 0.000 1.312 28 I HN -0.054 nan 8.210 nan 0.000 0.493 29 P HA 0.026 nan 4.420 nan 0.000 0.264 29 P C 1.079 178.382 177.300 0.006 0.000 1.183 29 P CA 0.998 64.101 63.100 0.005 0.000 0.763 29 P CB 0.671 32.373 31.700 0.004 0.000 0.807 30 G N 2.936 111.746 108.800 0.017 0.000 2.253 30 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 30 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 30 G C 0.367 175.264 174.900 -0.005 0.000 0.998 30 G CA -0.081 45.026 45.100 0.012 0.000 0.621 30 G HN 0.640 nan 8.290 nan 0.000 0.524 31 I N 1.191 121.744 120.570 -0.028 0.000 2.815 31 I HA 0.371 4.542 4.170 0.001 0.000 0.291 31 I C -0.081 175.963 176.117 -0.122 0.000 1.209 31 I CA 0.256 61.484 61.300 -0.121 0.000 1.431 31 I CB 0.301 38.196 38.000 -0.175 0.000 1.351 31 I HN -0.028 nan 8.210 nan 0.000 0.585 32 K N 6.976 127.245 120.400 -0.219 0.000 2.426 32 K HA 0.483 4.804 4.320 0.001 0.000 0.251 32 K C -1.457 174.995 176.600 -0.247 0.000 0.941 32 K CA -0.512 55.724 56.287 -0.084 0.000 0.808 32 K CB 2.058 34.578 32.500 0.035 0.000 1.265 32 K HN 0.374 nan 8.250 nan 0.000 0.432 33 F N 0.569 120.591 119.950 0.121 0.000 2.508 33 F HA 0.327 4.854 4.527 0.001 0.000 0.325 33 F C 0.441 176.326 175.800 0.141 0.000 1.090 33 F CA -0.715 57.340 58.000 0.093 0.000 0.945 33 F CB 1.709 40.746 39.000 0.062 0.000 1.156 33 F HN 0.270 nan 8.300 nan 0.000 0.463 34 D N 0.740 121.310 120.400 0.284 0.000 2.268 34 D HA 0.284 4.925 4.640 0.001 0.000 0.249 34 D C -1.445 175.021 176.300 0.277 0.000 1.008 34 D CA -0.031 54.127 54.000 0.264 0.000 0.939 34 D CB 1.759 42.711 40.800 0.253 0.000 1.170 34 D HN 0.427 nan 8.370 nan 0.000 0.468 35 W N 2.039 123.376 121.300 0.061 0.000 3.132 35 W HA 0.350 5.011 4.660 0.001 0.000 0.337 35 W C -1.806 174.737 176.519 0.041 0.000 1.082 35 W CA -0.761 56.603 57.345 0.032 0.000 1.242 35 W CB 0.959 30.429 29.460 0.017 0.000 1.354 35 W HN -0.018 nan 8.180 nan 0.000 0.461 36 V N 7.013 127.212 119.914 0.475 0.000 2.408 36 V HA 0.458 4.578 4.120 0.001 0.000 0.267 36 V C -0.182 176.132 176.094 0.366 0.000 1.047 36 V CA -0.501 62.010 62.300 0.351 0.000 0.937 36 V CB 0.725 32.727 31.823 0.299 0.000 0.999 36 V HN 0.305 nan 8.190 nan 0.000 0.472 37 V N 4.293 124.297 119.914 0.150 0.000 3.049 37 V HA 0.541 4.662 4.120 0.001 0.000 0.309 37 V C -0.274 175.771 176.094 -0.081 0.000 1.148 37 V CA -0.701 61.622 62.300 0.039 0.000 0.990 37 V CB 2.414 34.111 31.823 -0.209 0.000 1.039 37 V HN 0.850 nan 8.190 nan 0.000 0.430 38 E N 2.614 122.765 120.200 -0.082 0.000 2.442 38 E HA 0.016 4.367 4.350 0.001 0.000 0.262 38 E C 1.198 177.579 176.600 -0.366 0.000 1.004 38 E CA 0.820 57.058 56.400 -0.271 0.000 0.928 38 E CB 1.067 30.582 29.700 -0.308 0.000 0.937 38 E HN 0.863 nan 8.360 nan 0.000 0.446 39 E N 2.306 122.267 120.200 -0.398 0.000 2.097 39 E HA -0.219 4.131 4.350 0.001 0.000 0.196 39 E C 1.646 178.015 176.600 -0.386 0.000 1.000 39 E CA 1.370 57.569 56.400 -0.335 0.000 0.804 39 E CB -0.338 29.184 29.700 -0.298 0.000 0.740 39 E HN 0.605 nan 8.360 nan 0.000 0.454 40 G N 0.036 108.480 108.800 -0.592 0.000 2.498 40 G HA2 -0.174 3.787 3.960 0.001 0.000 0.219 40 G HA3 -0.174 3.787 3.960 0.001 0.000 0.219 40 G C 0.688 175.243 174.900 -0.575 0.000 1.119 40 G CA 0.569 45.278 45.100 -0.651 0.000 0.766 40 G HN 0.274 nan 8.290 nan 0.000 0.552 41 F N -0.073 119.755 119.950 -0.204 0.000 2.688 41 F HA 0.522 5.050 4.527 0.001 0.000 0.310 41 F C 2.148 177.723 175.800 -0.375 0.000 1.098 41 F CA -1.002 56.837 58.000 -0.269 0.000 1.228 41 F CB -0.180 38.663 39.000 -0.260 0.000 1.042 41 F HN 0.125 nan 8.300 nan 0.000 0.557 42 A N 0.150 122.837 122.820 -0.222 0.000 2.032 42 A HA -0.243 4.077 4.320 0.001 0.000 0.221 42 A C 2.135 179.501 177.584 -0.363 0.000 1.165 42 A CA 1.762 53.634 52.037 -0.274 0.000 0.645 42 A CB -0.533 18.350 19.000 -0.196 0.000 0.807 42 A HN 0.476 nan 8.150 nan 0.000 0.453 43 Q N -0.723 118.853 119.800 -0.373 0.000 2.230 43 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 43 Q C 1.934 177.173 176.000 -1.268 0.000 0.963 43 Q CA 1.014 56.501 55.803 -0.526 0.000 0.866 43 Q CB -0.277 28.343 28.738 -0.196 0.000 0.931 43 Q HN 0.765 nan 8.270 nan 0.000 0.452 44 I N 1.182 121.003 120.570 -1.249 0.000 2.118 44 I HA -0.256 3.915 4.170 0.001 0.000 0.241 44 I C -0.740 174.748 176.117 -1.049 0.000 1.070 44 I CA 1.319 61.719 61.300 -1.499 0.000 1.327 44 I CB -1.397 36.114 38.000 -0.815 0.000 1.034 44 I HN 0.125 nan 8.210 nan 0.000 0.405 45 P HA -0.151 nan 4.420 nan 0.000 0.218 45 P C 1.740 178.866 177.300 -0.289 0.000 1.149 45 P CA 1.718 64.414 63.100 -0.674 0.000 0.817 45 P CB -0.136 31.015 31.700 -0.916 0.000 0.785 46 S N -2.157 113.308 115.700 -0.392 0.000 2.469 46 S HA -0.146 4.324 4.470 0.001 0.000 0.238 46 S C 1.455 176.013 174.600 -0.069 0.000 0.998 46 S CA 0.572 58.665 58.200 -0.179 0.000 0.957 46 S CB -1.288 61.807 63.200 -0.174 0.000 0.764 46 S HN 0.157 nan 8.310 nan 0.000 0.514 47 W N 1.475 122.636 121.300 -0.230 0.000 2.770 47 W HA 0.341 5.002 4.660 0.001 0.000 0.256 47 W C 1.341 177.814 176.519 -0.075 0.000 1.291 47 W CA -0.542 56.566 57.345 -0.394 0.000 1.396 47 W CB -1.160 28.084 29.460 -0.359 0.000 1.114 47 W HN 0.431 nan 8.180 nan 0.000 0.637 48 H N 0.314 119.478 119.070 0.157 0.000 2.527 48 H HA 0.371 4.928 4.556 0.001 0.000 0.321 48 H C 1.191 176.619 175.328 0.167 0.000 1.087 48 H CA 0.611 56.767 56.048 0.179 0.000 1.337 48 H CB 1.882 31.759 29.762 0.192 0.000 1.440 48 H HN -0.033 nan 8.280 nan 0.000 0.490 49 A N 4.392 127.188 122.820 -0.040 0.000 1.978 49 A HA -0.143 4.177 4.320 0.001 0.000 0.220 49 A C 2.149 179.893 177.584 0.266 0.000 1.170 49 A CA 1.608 53.703 52.037 0.097 0.000 0.636 49 A CB -0.542 18.459 19.000 0.002 0.000 0.810 49 A HN 0.737 nan 8.150 nan 0.000 0.448 50 A N -0.910 122.232 122.820 0.537 0.000 2.238 50 A HA 0.429 4.749 4.320 0.001 0.000 0.208 50 A C 0.665 178.543 177.584 0.490 0.000 1.177 50 A CA 0.251 52.599 52.037 0.517 0.000 0.804 50 A CB -0.277 19.110 19.000 0.645 0.000 0.823 50 A HN 0.234 nan 8.150 nan 0.000 0.482 51 V N 0.284 120.456 119.914 0.430 0.000 2.465 51 V HA 0.264 4.385 4.120 0.001 0.000 0.279 51 V C 0.909 177.155 176.094 0.254 0.000 1.045 51 V CA -0.016 62.502 62.300 0.363 0.000 0.938 51 V CB 1.452 33.472 31.823 0.329 0.000 0.986 51 V HN 0.652 nan 8.190 nan 0.000 0.467 52 E N 4.091 124.433 120.200 0.237 0.000 2.205 52 E HA 0.272 4.622 4.350 0.001 0.000 0.219 52 E C 0.727 177.420 176.600 0.155 0.000 0.948 52 E CA 0.102 56.606 56.400 0.173 0.000 0.993 52 E CB 0.363 30.157 29.700 0.157 0.000 1.441 52 E HN 0.518 nan 8.360 nan 0.000 0.511 53 R N 0.605 121.208 120.500 0.172 0.000 2.297 53 R HA 0.384 4.725 4.340 0.001 0.000 0.308 53 R C -1.072 175.327 176.300 0.166 0.000 1.029 53 R CA -0.454 55.737 56.100 0.152 0.000 0.929 53 R CB 1.570 31.965 30.300 0.158 0.000 1.046 53 R HN 0.131 nan 8.270 nan 0.000 0.461 54 V N 6.080 126.061 119.914 0.112 0.000 2.398 54 V HA 0.359 4.479 4.120 0.001 0.000 0.286 54 V C 0.227 176.381 176.094 0.101 0.000 1.026 54 V CA -0.506 61.845 62.300 0.084 0.000 0.868 54 V CB 1.588 33.394 31.823 -0.028 0.000 0.982 54 V HN 0.617 nan 8.190 nan 0.000 0.443 55 I N 7.972 128.633 120.570 0.151 0.000 2.388 55 I HA 0.332 4.503 4.170 0.001 0.000 0.281 55 I C -2.245 173.986 176.117 0.191 0.000 1.046 55 I CA -1.820 59.603 61.300 0.205 0.000 1.187 55 I CB 1.897 40.061 38.000 0.274 0.000 1.351 55 I HN 0.425 nan 8.210 nan 0.000 0.472 56 P HA 0.185 nan 4.420 nan 0.000 0.275 56 P C -0.587 176.648 177.300 -0.108 0.000 1.227 56 P CA -0.044 63.043 63.100 -0.022 0.000 0.781 56 P CB 1.787 33.451 31.700 -0.060 0.000 0.906 57 V N -1.088 118.610 119.914 -0.359 0.000 3.074 57 V HA 0.939 5.059 4.120 0.001 0.000 0.314 57 V C -0.322 175.190 176.094 -0.970 0.000 1.117 57 V CA -1.310 60.496 62.300 -0.824 0.000 1.014 57 V CB 1.647 32.990 31.823 -0.801 0.000 1.057 57 V HN 0.598 nan 8.190 nan 0.000 0.438 58 A N 1.995 123.782 122.820 -1.721 0.000 3.453 58 A HA 0.556 4.877 4.320 0.001 0.000 0.262 58 A C 0.628 177.493 177.584 -1.199 0.000 1.026 58 A CA -0.299 50.964 52.037 -1.290 0.000 0.938 58 A CB -0.242 18.042 19.000 -1.194 0.000 1.246 58 A HN 0.704 nan 8.150 nan 0.000 0.546 59 I N 0.141 120.311 120.570 -0.666 0.000 2.118 59 I HA -0.261 3.910 4.170 0.001 0.000 0.241 59 I C 2.498 178.627 176.117 0.021 0.000 1.070 59 I CA 1.915 63.135 61.300 -0.134 0.000 1.327 59 I CB -1.070 36.895 38.000 -0.058 0.000 1.034 59 I HN 0.745 nan 8.210 nan 0.000 0.405 60 R N 0.529 120.980 120.500 -0.082 0.000 2.081 60 R HA -0.174 4.167 4.340 0.001 0.000 0.235 60 R C 2.565 178.874 176.300 0.015 0.000 1.131 60 R CA 1.466 57.555 56.100 -0.018 0.000 0.960 60 R CB -0.158 30.111 30.300 -0.051 0.000 0.856 60 R HN 0.257 nan 8.270 nan 0.000 0.436 61 R N -0.471 119.986 120.500 -0.071 0.000 2.066 61 R HA -0.149 4.191 4.340 0.001 0.000 0.232 61 R C 1.834 178.226 176.300 0.154 0.000 1.131 61 R CA 1.626 57.717 56.100 -0.015 0.000 0.955 61 R CB -0.227 30.005 30.300 -0.112 0.000 0.851 61 R HN 0.282 nan 8.270 nan 0.000 0.432 62 W N 0.957 122.254 121.300 -0.006 0.000 2.358 62 W HA -0.105 4.556 4.660 0.001 0.000 0.303 62 W C 2.197 178.863 176.519 0.245 0.000 1.208 62 W CA 0.750 58.068 57.345 -0.047 0.000 1.274 62 W CB -1.012 28.274 29.460 -0.290 0.000 1.138 62 W HN 0.142 nan 8.180 nan 0.000 0.515 63 R N 1.428 122.315 120.500 0.645 0.000 2.211 63 R HA -0.155 4.186 4.340 0.001 0.000 0.240 63 R C 0.608 177.083 176.300 0.291 0.000 1.144 63 R CA 1.268 57.658 56.100 0.483 0.000 0.992 63 R CB -0.528 29.895 30.300 0.205 0.000 0.869 63 R HN -0.039 nan 8.270 nan 0.000 0.462 64 K N 0.114 120.649 120.400 0.225 0.000 2.265 64 K HA 0.426 4.747 4.320 0.001 0.000 0.242 64 K C -0.673 176.019 176.600 0.153 0.000 1.137 64 K CA 0.432 56.810 56.287 0.152 0.000 1.082 64 K CB 0.776 33.337 32.500 0.102 0.000 1.731 64 K HN 0.250 nan 8.250 nan 0.000 0.392 65 A N 0.949 123.880 122.820 0.185 0.000 4.943 65 A HA -0.089 4.232 4.320 0.001 0.000 0.134 65 A C 0.650 178.318 177.584 0.139 0.000 1.200 65 A CA -0.368 51.761 52.037 0.154 0.000 1.061 65 A CB -2.135 16.921 19.000 0.093 0.000 0.766 65 A HN 0.910 nan 8.150 nan 0.000 0.555 66 W N -0.084 121.193 121.300 -0.037 0.000 2.304 66 W HA -0.194 4.467 4.660 0.001 0.000 0.315 66 W C 0.922 177.198 176.519 -0.405 0.000 1.233 66 W CA 2.441 59.633 57.345 -0.256 0.000 1.261 66 W CB -0.116 29.104 29.460 -0.399 0.000 1.150 66 W HN 0.664 nan 8.180 nan 0.000 0.494 67 F N 1.070 121.108 119.950 0.147 0.000 2.660 67 F HA 0.062 4.590 4.527 0.001 0.000 0.302 67 F C 1.375 177.163 175.800 -0.020 0.000 1.103 67 F CA 0.233 58.257 58.000 0.040 0.000 1.340 67 F CB -0.715 38.349 39.000 0.108 0.000 1.048 67 F HN -0.324 nan 8.300 nan 0.000 0.551 68 S N 0.248 115.995 115.700 0.080 0.000 2.576 68 S HA 0.457 4.928 4.470 0.001 0.000 0.276 68 S C 1.500 176.085 174.600 -0.026 0.000 1.339 68 S CA -0.287 57.936 58.200 0.038 0.000 1.039 68 S CB 1.654 64.867 63.200 0.023 0.000 0.902 68 S HN 0.248 nan 8.310 nan 0.000 0.516 69 A N 3.366 126.179 122.820 -0.012 0.000 1.884 69 A HA -0.045 4.276 4.320 0.001 0.000 0.219 69 A C -0.313 177.226 177.584 -0.074 0.000 1.197 69 A CA 1.929 53.945 52.037 -0.035 0.000 0.637 69 A CB -2.325 16.665 19.000 -0.017 0.000 0.827 69 A HN 0.760 nan 8.150 nan 0.000 0.450 70 P HA -0.155 nan 4.420 nan 0.000 0.213 70 P C 1.467 178.677 177.300 -0.150 0.000 1.170 70 P CA 1.162 64.216 63.100 -0.077 0.000 0.898 70 P CB -0.155 31.520 31.700 -0.042 0.000 0.787 71 I N -1.073 119.378 120.570 -0.199 0.000 2.226 71 I HA -0.258 3.912 4.170 0.001 0.000 0.245 71 I C 2.370 178.144 176.117 -0.573 0.000 1.100 71 I CA 1.383 62.439 61.300 -0.407 0.000 1.374 71 I CB -0.486 37.270 38.000 -0.408 0.000 1.057 71 I HN -0.094 nan 8.210 nan 0.000 0.413 72 K N 1.631 121.787 120.400 -0.406 0.000 2.074 72 K HA -0.195 4.126 4.320 0.001 0.000 0.209 72 K C 2.047 178.460 176.600 -0.312 0.000 1.048 72 K CA 1.907 57.976 56.287 -0.363 0.000 0.926 72 K CB -0.437 31.962 32.500 -0.168 0.000 0.713 72 K HN 0.323 nan 8.250 nan 0.000 0.444 73 A N 0.559 123.242 122.820 -0.229 0.000 1.873 73 A HA -0.172 4.148 4.320 0.001 0.000 0.215 73 A C 2.033 179.498 177.584 -0.198 0.000 1.186 73 A CA 1.797 53.735 52.037 -0.165 0.000 0.616 73 A CB -0.546 18.390 19.000 -0.105 0.000 0.823 73 A HN 0.484 nan 8.150 nan 0.000 0.442 74 E N -0.449 119.589 120.200 -0.269 0.000 2.038 74 E HA -0.219 4.132 4.350 0.001 0.000 0.195 74 E C 2.346 178.711 176.600 -0.392 0.000 1.000 74 E CA 1.361 57.611 56.400 -0.249 0.000 0.803 74 E CB -0.194 29.369 29.700 -0.229 0.000 0.750 74 E HN 0.539 nan 8.360 nan 0.000 0.448 75 R N 0.833 120.847 120.500 -0.809 0.000 2.105 75 R HA -0.144 4.196 4.340 0.001 0.000 0.239 75 R C 2.406 178.552 176.300 -0.257 0.000 1.135 75 R CA 1.348 56.973 56.100 -0.792 0.000 0.967 75 R CB -0.193 29.482 30.300 -1.041 0.000 0.861 75 R HN 0.029 nan 8.270 nan 0.000 0.442 76 K N 0.697 120.960 120.400 -0.228 0.000 2.057 76 K HA -0.105 4.215 4.320 0.001 0.000 0.207 76 K C 2.078 178.637 176.600 -0.068 0.000 1.049 76 K CA 1.380 57.597 56.287 -0.117 0.000 0.931 76 K CB -0.095 32.344 32.500 -0.102 0.000 0.714 76 K HN 0.170 nan 8.250 nan 0.000 0.440 77 A N 0.796 123.587 122.820 -0.049 0.000 1.933 77 A HA -0.163 4.158 4.320 0.001 0.000 0.218 77 A C 1.968 179.583 177.584 0.052 0.000 1.175 77 A CA 1.353 53.392 52.037 0.003 0.000 0.628 77 A CB -0.781 18.233 19.000 0.023 0.000 0.814 77 A HN 0.553 nan 8.150 nan 0.000 0.444 78 F N 0.858 120.792 119.950 -0.026 0.000 2.075 78 F HA -0.134 4.394 4.527 0.001 0.000 0.297 78 F C 2.322 178.147 175.800 0.041 0.000 1.113 78 F CA 1.819 59.853 58.000 0.058 0.000 1.218 78 F CB -0.428 38.666 39.000 0.157 0.000 0.984 78 F HN 0.111 nan 8.300 nan 0.000 0.472 79 R N 0.321 120.588 120.500 -0.387 0.000 2.105 79 R HA -0.165 4.176 4.340 0.001 0.000 0.239 79 R C 2.153 178.276 176.300 -0.295 0.000 1.135 79 R CA 1.832 57.670 56.100 -0.436 0.000 0.967 79 R CB -0.581 29.624 30.300 -0.158 0.000 0.861 79 R HN 0.459 nan 8.270 nan 0.000 0.442 80 E N 0.366 120.464 120.200 -0.170 0.000 2.106 80 E HA -0.144 4.207 4.350 0.001 0.000 0.192 80 E C 2.027 178.565 176.600 -0.103 0.000 0.984 80 E CA 1.080 57.419 56.400 -0.102 0.000 0.806 80 E CB -0.034 29.634 29.700 -0.053 0.000 0.750 80 E HN 0.358 nan 8.360 nan 0.000 0.458 81 A N 1.097 123.849 122.820 -0.113 0.000 1.873 81 A HA -0.150 4.171 4.320 0.001 0.000 0.215 81 A C 2.161 179.693 177.584 -0.087 0.000 1.186 81 A CA 0.973 52.976 52.037 -0.058 0.000 0.616 81 A CB -0.581 18.425 19.000 0.009 0.000 0.823 81 A HN 0.248 nan 8.150 nan 0.000 0.442 82 L N -0.061 121.010 121.223 -0.255 0.000 2.042 82 L HA -0.198 4.142 4.340 0.001 0.000 0.210 82 L C 2.143 178.929 176.870 -0.139 0.000 1.076 82 L CA 2.324 57.026 54.840 -0.230 0.000 0.749 82 L CB -0.447 41.278 42.059 -0.558 0.000 0.893 82 L HN 0.524 nan 8.230 nan 0.000 0.432 83 Q N -1.047 118.620 119.800 -0.221 0.000 2.360 83 Q HA 0.175 4.516 4.340 0.001 0.000 0.202 83 Q C 2.049 177.994 176.000 -0.092 0.000 0.915 83 Q CA 0.446 56.062 55.803 -0.313 0.000 0.943 83 Q CB 0.042 28.578 28.738 -0.337 0.000 1.064 83 Q HN 0.642 nan 8.270 nan 0.000 0.511 84 A N 1.991 124.782 122.820 -0.048 0.000 1.883 84 A HA -0.157 4.164 4.320 0.001 0.000 0.217 84 A C 1.279 178.838 177.584 -0.041 0.000 1.186 84 A CA 1.142 53.168 52.037 -0.018 0.000 0.624 84 A CB -0.062 18.927 19.000 -0.019 0.000 0.822 84 A HN 0.168 nan 8.150 nan 0.000 0.444 85 K N 0.531 120.843 120.400 -0.146 0.000 2.123 85 K HA 0.236 4.557 4.320 0.001 0.000 0.259 85 K C -1.171 175.185 176.600 -0.407 0.000 0.960 85 K CA -0.662 55.417 56.287 -0.347 0.000 0.872 85 K CB 0.523 32.653 32.500 -0.616 0.000 1.079 85 K HN 0.283 nan 8.250 nan 0.000 0.440 86 N N 3.471 121.998 118.700 -0.288 0.000 2.462 86 N HA 0.128 4.869 4.740 0.001 0.000 0.242 86 N C -1.228 174.156 175.510 -0.209 0.000 1.010 86 N CA -0.198 52.776 53.050 -0.126 0.000 0.939 86 N CB 0.590 39.048 38.487 -0.048 0.000 1.127 86 N HN 0.387 nan 8.380 nan 0.000 0.509 87 Y N 0.630 120.968 120.300 0.063 0.000 2.307 87 Y HA 0.095 4.646 4.550 0.001 0.000 0.324 87 Y C 1.783 177.697 175.900 0.024 0.000 1.238 87 Y CA -0.429 57.688 58.100 0.029 0.000 1.280 87 Y CB 0.902 39.377 38.460 0.025 0.000 1.248 87 Y HN 0.416 nan 8.280 nan 0.000 0.508 88 D N 1.066 121.566 120.400 0.168 0.000 2.269 88 D HA 0.137 4.777 4.640 0.001 0.000 0.208 88 D C 0.082 176.448 176.300 0.109 0.000 0.963 88 D CA 0.997 55.053 54.000 0.093 0.000 0.864 88 D CB 0.324 41.147 40.800 0.038 0.000 0.936 88 D HN 0.503 nan 8.370 nan 0.000 0.505 89 A N -0.137 122.753 122.820 0.116 0.000 2.594 89 A HA 0.482 4.803 4.320 0.001 0.000 0.296 89 A C -1.455 176.147 177.584 0.029 0.000 1.056 89 A CA -0.600 51.499 52.037 0.103 0.000 0.693 89 A CB 1.541 20.523 19.000 -0.031 0.000 1.278 89 A HN -0.109 nan 8.150 nan 0.000 0.408 90 V N 2.294 122.244 119.914 0.061 0.000 2.487 90 V HA 0.514 4.634 4.120 0.001 0.000 0.298 90 V C -0.582 175.468 176.094 -0.074 0.000 1.028 90 V CA -0.186 62.076 62.300 -0.064 0.000 0.860 90 V CB 1.446 33.267 31.823 -0.003 0.000 0.991 90 V HN 0.686 nan 8.190 nan 0.000 0.427 91 I N 3.883 124.319 120.570 -0.223 0.000 2.382 91 I HA 0.357 4.528 4.170 0.001 0.000 0.286 91 I C -0.572 175.390 176.117 -0.258 0.000 1.002 91 I CA -0.328 60.794 61.300 -0.297 0.000 1.135 91 I CB 1.702 39.343 38.000 -0.597 0.000 1.288 91 I HN 0.538 nan 8.210 nan 0.000 0.448 92 D N 6.348 126.601 120.400 -0.246 0.000 2.380 92 D HA 0.320 4.961 4.640 0.001 0.000 0.230 92 D C 0.396 176.598 176.300 -0.162 0.000 1.154 92 D CA -0.160 53.736 54.000 -0.173 0.000 0.859 92 D CB 1.785 42.493 40.800 -0.153 0.000 1.045 92 D HN 0.654 nan 8.370 nan 0.000 0.495 93 A N 3.808 126.571 122.820 -0.094 0.000 2.423 93 A HA 0.055 4.376 4.320 0.001 0.000 0.246 93 A C 1.518 179.093 177.584 -0.015 0.000 1.278 93 A CA -0.047 51.965 52.037 -0.042 0.000 0.903 93 A CB 0.178 19.181 19.000 0.005 0.000 0.997 93 A HN 0.577 nan 8.150 nan 0.000 0.510 94 Q N -0.656 119.146 119.800 0.003 0.000 2.287 94 Q HA 0.305 4.646 4.340 0.001 0.000 0.201 94 Q C 1.213 177.235 176.000 0.037 0.000 0.946 94 Q CA 1.229 57.046 55.803 0.023 0.000 0.868 94 Q CB 0.042 28.800 28.738 0.034 0.000 0.967 94 Q HN 0.904 nan 8.270 nan 0.000 0.516 95 G N 0.928 109.782 108.800 0.090 0.000 2.221 95 G HA2 -0.237 3.724 3.960 0.001 0.000 0.265 95 G HA3 -0.237 3.724 3.960 0.001 0.000 0.265 95 G C -0.461 174.471 174.900 0.054 0.000 1.041 95 G CA 0.566 45.742 45.100 0.125 0.000 0.807 95 G HN 0.269 nan 8.290 nan 0.000 0.502 96 L N -0.670 120.571 121.223 0.030 0.000 2.346 96 L HA 0.429 4.770 4.340 0.001 0.000 0.274 96 L C 1.877 178.705 176.870 -0.070 0.000 1.007 96 L CA -1.334 53.491 54.840 -0.024 0.000 0.818 96 L CB 1.737 43.781 42.059 -0.026 0.000 1.284 96 L HN -0.071 nan 8.230 nan 0.000 0.424 97 V N 2.022 121.878 119.914 -0.098 0.000 2.332 97 V HA -0.280 3.841 4.120 0.001 0.000 0.248 97 V C 2.401 178.349 176.094 -0.244 0.000 1.055 97 V CA 2.065 64.258 62.300 -0.179 0.000 1.038 97 V CB -0.522 31.253 31.823 -0.080 0.000 0.651 97 V HN 0.844 nan 8.190 nan 0.000 0.450 98 K N 0.793 121.107 120.400 -0.143 0.000 2.020 98 K HA -0.237 4.083 4.320 0.001 0.000 0.212 98 K C 2.322 178.852 176.600 -0.118 0.000 1.050 98 K CA 2.241 58.452 56.287 -0.126 0.000 0.929 98 K CB -0.288 32.162 32.500 -0.082 0.000 0.714 98 K HN 0.632 nan 8.250 nan 0.000 0.443 99 S N 0.052 115.704 115.700 -0.080 0.000 2.428 99 S HA -0.014 4.457 4.470 0.001 0.000 0.230 99 S C 2.140 176.704 174.600 -0.060 0.000 1.014 99 S CA 0.693 58.873 58.200 -0.032 0.000 0.957 99 S CB -0.142 63.061 63.200 0.006 0.000 0.784 99 S HN 0.421 nan 8.310 nan 0.000 0.499 100 A N 1.882 124.603 122.820 -0.164 0.000 1.930 100 A HA 0.387 4.708 4.320 0.001 0.000 0.217 100 A C 2.412 179.691 177.584 -0.508 0.000 1.175 100 A CA 1.454 53.338 52.037 -0.256 0.000 0.627 100 A CB -1.144 17.631 19.000 -0.374 0.000 0.815 100 A HN 0.720 nan 8.150 nan 0.000 0.443 101 A N -1.179 121.239 122.820 -0.669 0.000 1.975 101 A HA 0.221 4.542 4.320 0.001 0.000 0.215 101 A C 2.012 179.527 177.584 -0.116 0.000 1.170 101 A CA 1.358 53.080 52.037 -0.526 0.000 0.656 101 A CB -0.337 18.388 19.000 -0.459 0.000 0.821 101 A HN 0.541 nan 8.150 nan 0.000 0.449 102 L N -1.104 120.094 121.223 -0.042 0.000 2.307 102 L HA 0.110 4.451 4.340 0.001 0.000 0.211 102 L C 1.806 178.810 176.870 0.224 0.000 1.099 102 L CA 1.268 56.183 54.840 0.125 0.000 0.816 102 L CB 0.368 42.525 42.059 0.164 0.000 0.952 102 L HN 0.135 nan 8.230 nan 0.000 0.455 103 V N -2.640 117.374 119.914 0.168 0.000 3.097 103 V HA -0.020 4.101 4.120 0.001 0.000 0.223 103 V C 2.144 178.323 176.094 0.141 0.000 1.199 103 V CA 1.203 63.643 62.300 0.234 0.000 1.260 103 V CB -0.190 31.787 31.823 0.257 0.000 1.155 103 V HN 0.224 nan 8.190 nan 0.000 0.509 104 T N 0.741 115.363 114.554 0.112 0.000 2.653 104 T HA -0.310 4.041 4.350 0.001 0.000 0.268 104 T C 1.944 176.735 174.700 0.152 0.000 1.035 104 T CA 2.353 64.534 62.100 0.135 0.000 1.154 104 T CB -0.347 68.648 68.868 0.212 0.000 0.862 104 T HN 0.314 nan 8.240 nan 0.000 0.441 105 R N 0.609 121.196 120.500 0.145 0.000 2.127 105 R HA -0.027 4.313 4.340 0.001 0.000 0.238 105 R C 2.028 178.417 176.300 0.148 0.000 1.134 105 R CA 1.155 57.371 56.100 0.193 0.000 0.975 105 R CB -0.320 30.113 30.300 0.222 0.000 0.865 105 R HN 0.415 nan 8.270 nan 0.000 0.447 106 L N 0.160 121.446 121.223 0.105 0.000 2.509 106 L HA 0.238 4.578 4.340 0.001 0.000 0.222 106 L C 0.981 177.826 176.870 -0.042 0.000 1.123 106 L CA -0.215 54.655 54.840 0.050 0.000 0.856 106 L CB -0.058 42.018 42.059 0.029 0.000 0.985 106 L HN 0.107 nan 8.230 nan 0.000 0.456 107 A N -0.449 122.373 122.820 0.003 0.000 2.386 107 A HA 0.240 4.561 4.320 0.001 0.000 0.248 107 A C -0.502 177.129 177.584 0.077 0.000 1.082 107 A CA -0.193 51.833 52.037 -0.018 0.000 0.789 107 A CB -0.013 19.021 19.000 0.057 0.000 1.025 107 A HN 0.181 nan 8.150 nan 0.000 0.490 108 H N 0.317 119.493 119.070 0.176 0.000 2.594 108 H HA 0.596 5.152 4.556 0.001 0.000 0.304 108 H C 0.679 176.113 175.328 0.177 0.000 1.068 108 H CA 0.418 56.543 56.048 0.129 0.000 1.308 108 H CB 0.715 30.514 29.762 0.062 0.000 1.409 108 H HN 1.229 nan 8.280 nan 0.000 0.460 109 G N 0.963 109.914 108.800 0.253 0.000 2.333 109 G HA2 -0.020 3.941 3.960 0.001 0.000 0.330 109 G HA3 -0.020 3.941 3.960 0.001 0.000 0.330 109 G C -1.232 173.757 174.900 0.148 0.000 1.465 109 G CA -1.031 44.188 45.100 0.198 0.000 0.996 109 G HN 0.442 nan 8.290 nan 0.000 0.655 110 V N 1.122 121.107 119.914 0.119 0.000 2.540 110 V HA 0.196 4.317 4.120 0.001 0.000 0.297 110 V C 0.758 176.899 176.094 0.077 0.000 1.024 110 V CA 0.445 62.781 62.300 0.060 0.000 1.105 110 V CB 0.683 32.525 31.823 0.032 0.000 0.938 110 V HN 0.597 nan 8.190 nan 0.000 0.482 111 K N 5.421 125.835 120.400 0.024 0.000 2.211 111 K HA 0.492 4.813 4.320 0.001 0.000 0.275 111 K C -0.470 176.093 176.600 -0.061 0.000 1.024 111 K CA -0.495 55.833 56.287 0.067 0.000 0.887 111 K CB 0.905 33.511 32.500 0.176 0.000 1.084 111 K HN 0.720 nan 8.250 nan 0.000 0.463 112 H N 0.826 119.839 119.070 -0.096 0.000 2.529 112 H HA 0.589 5.146 4.556 0.001 0.000 0.348 112 H C 0.077 175.111 175.328 -0.490 0.000 1.152 112 H CA -0.859 55.103 56.048 -0.143 0.000 1.202 112 H CB 2.263 32.026 29.762 0.001 0.000 1.562 112 H HN 0.877 nan 8.280 nan 0.000 0.515 113 G N 0.947 109.490 108.800 -0.428 0.000 2.548 113 G HA2 0.315 4.275 3.960 0.001 0.000 0.301 113 G HA3 0.315 4.275 3.960 0.001 0.000 0.301 113 G C -1.052 173.759 174.900 -0.148 0.000 1.349 113 G CA -0.954 43.678 45.100 -0.779 0.000 0.792 113 G HN 0.408 nan 8.290 nan 0.000 0.481 114 M N 1.531 121.137 119.600 0.010 0.000 2.242 114 M HA 0.247 4.728 4.480 0.001 0.000 0.344 114 M C 0.414 176.849 176.300 0.225 0.000 1.140 114 M CA -0.569 54.803 55.300 0.122 0.000 1.160 114 M CB 0.708 33.347 32.600 0.065 0.000 1.491 114 M HN 0.763 nan 8.290 nan 0.000 0.459 115 D N 1.293 121.792 120.400 0.166 0.000 2.414 115 D HA -0.083 4.558 4.640 0.001 0.000 0.251 115 D C 0.771 177.194 176.300 0.206 0.000 1.252 115 D CA -0.415 53.709 54.000 0.207 0.000 0.999 115 D CB 0.396 41.319 40.800 0.204 0.000 1.093 115 D HN 0.756 nan 8.370 nan 0.000 0.515 116 W N 0.113 121.455 121.300 0.070 0.000 2.325 116 W HA -0.216 4.445 4.660 0.001 0.000 0.299 116 W C 1.358 177.905 176.519 0.047 0.000 1.215 116 W CA 1.478 58.853 57.345 0.049 0.000 1.244 116 W CB -0.066 29.414 29.460 0.033 0.000 1.140 116 W HN 0.355 nan 8.180 nan 0.000 0.523 117 Q N -0.920 119.069 119.800 0.315 0.000 2.230 117 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 117 Q C 2.061 178.077 176.000 0.027 0.000 0.963 117 Q CA 2.392 58.324 55.803 0.215 0.000 0.866 117 Q CB -0.796 28.123 28.738 0.303 0.000 0.931 117 Q HN 0.495 nan 8.270 nan 0.000 0.452 118 T N -3.824 110.703 114.554 -0.045 0.000 3.003 118 T HA 0.509 4.860 4.350 0.001 0.000 0.261 118 T C 0.712 175.367 174.700 -0.075 0.000 1.003 118 T CA 0.195 62.222 62.100 -0.121 0.000 0.917 118 T CB 0.285 68.985 68.868 -0.280 0.000 1.084 118 T HN 0.129 nan 8.240 nan 0.000 0.522 119 A N 1.923 124.715 122.820 -0.046 0.000 2.445 119 A HA 0.583 4.904 4.320 0.001 0.000 0.242 119 A C 1.650 179.190 177.584 -0.073 0.000 1.075 119 A CA -0.307 51.715 52.037 -0.025 0.000 0.777 119 A CB 0.341 19.351 19.000 0.017 0.000 1.013 119 A HN 0.344 nan 8.150 nan 0.000 0.493 120 R N 0.518 120.989 120.500 -0.049 0.000 2.103 120 R HA -0.138 4.203 4.340 0.001 0.000 0.242 120 R C -0.049 176.194 176.300 -0.094 0.000 1.142 120 R CA 2.309 58.373 56.100 -0.061 0.000 0.960 120 R CB -0.109 30.167 30.300 -0.039 0.000 0.858 120 R HN 0.821 nan 8.270 nan 0.000 0.439 121 E N -0.465 119.670 120.200 -0.108 0.000 2.186 121 E HA 0.175 4.525 4.350 0.001 0.000 0.255 121 E C -2.202 174.237 176.600 -0.269 0.000 0.881 121 E CA -2.037 54.264 56.400 -0.164 0.000 0.752 121 E CB 2.008 31.640 29.700 -0.113 0.000 1.176 121 E HN 0.056 nan 8.360 nan 0.000 0.421 122 P HA -0.259 nan 4.420 nan 0.000 0.219 122 P C 1.131 177.912 177.300 -0.866 0.000 1.158 122 P CA 1.340 63.865 63.100 -0.959 0.000 0.895 122 P CB 0.236 30.934 31.700 -1.670 0.000 0.792 123 L N -1.753 119.082 121.223 -0.646 0.000 2.261 123 L HA -0.200 4.141 4.340 0.001 0.000 0.216 123 L C 2.350 179.218 176.870 -0.002 0.000 1.114 123 L CA 1.198 55.914 54.840 -0.207 0.000 0.777 123 L CB -0.951 41.081 42.059 -0.044 0.000 0.910 123 L HN -0.013 nan 8.230 nan 0.000 0.440 124 A N 0.069 122.857 122.820 -0.053 0.000 1.972 124 A HA -0.227 4.094 4.320 0.001 0.000 0.219 124 A C 2.511 179.947 177.584 -0.246 0.000 1.169 124 A CA 1.798 53.825 52.037 -0.017 0.000 0.635 124 A CB -0.603 18.386 19.000 -0.018 0.000 0.810 124 A HN 0.548 nan 8.150 nan 0.000 0.446 125 S N 0.246 115.863 115.700 -0.139 0.000 2.419 125 S HA -0.113 4.358 4.470 0.001 0.000 0.235 125 S C 1.694 176.180 174.600 -0.191 0.000 1.019 125 S CA 1.411 59.551 58.200 -0.099 0.000 0.982 125 S CB -0.767 62.540 63.200 0.178 0.000 0.789 125 S HN 0.501 nan 8.310 nan 0.000 0.490 126 L N -0.714 120.426 121.223 -0.139 0.000 2.362 126 L HA 0.078 4.418 4.340 0.001 0.000 0.219 126 L C 1.434 178.034 176.870 -0.450 0.000 1.134 126 L CA 0.915 55.604 54.840 -0.252 0.000 0.807 126 L CB -0.597 41.282 42.059 -0.301 0.000 0.927 126 L HN 0.305 nan 8.230 nan 0.000 0.447 127 F N -1.686 118.029 119.950 -0.391 0.000 2.765 127 F HA 0.093 4.621 4.527 0.001 0.000 0.302 127 F C 0.340 176.061 175.800 -0.132 0.000 1.111 127 F CA -0.381 57.453 58.000 -0.277 0.000 1.359 127 F CB -0.125 38.713 39.000 -0.271 0.000 1.097 127 F HN -0.085 nan 8.300 nan 0.000 0.577 128 Y N -0.226 120.149 120.300 0.126 0.000 2.457 128 Y HA 0.340 4.891 4.550 0.001 0.000 0.333 128 Y C 1.162 177.048 175.900 -0.025 0.000 1.119 128 Y CA -2.166 55.964 58.100 0.050 0.000 1.143 128 Y CB 0.272 38.754 38.460 0.036 0.000 1.230 128 Y HN -0.182 nan 8.280 nan 0.000 0.469 129 N N 0.947 119.705 118.700 0.097 0.000 2.368 129 N HA -0.008 4.732 4.740 0.001 0.000 0.176 129 N C -0.152 175.297 175.510 -0.101 0.000 1.021 129 N CA 0.737 53.773 53.050 -0.024 0.000 0.888 129 N CB 0.345 38.794 38.487 -0.064 0.000 0.995 129 N HN 0.418 nan 8.380 nan 0.000 0.437 130 R N 1.552 121.933 120.500 -0.198 0.000 2.388 130 R HA 0.327 4.668 4.340 0.001 0.000 0.314 130 R C -0.742 175.350 176.300 -0.346 0.000 0.959 130 R CA -0.513 55.385 56.100 -0.335 0.000 0.851 130 R CB 1.359 31.324 30.300 -0.560 0.000 1.168 130 R HN -0.113 nan 8.270 nan 0.000 0.472 131 K N 3.129 123.376 120.400 -0.254 0.000 2.234 131 K HA 0.321 4.642 4.320 0.001 0.000 0.277 131 K C -0.313 176.142 176.600 -0.242 0.000 1.038 131 K CA -0.311 55.907 56.287 -0.116 0.000 0.888 131 K CB 0.904 33.442 32.500 0.063 0.000 1.091 131 K HN 0.367 nan 8.250 nan 0.000 0.467 132 H N 1.358 120.488 119.070 0.099 0.000 2.457 132 H HA 0.121 4.677 4.556 0.001 0.000 0.335 132 H C -0.544 174.846 175.328 0.104 0.000 1.115 132 H CA -0.527 55.575 56.048 0.090 0.000 1.219 132 H CB 1.281 31.072 29.762 0.048 0.000 1.471 132 H HN 0.556 nan 8.280 nan 0.000 0.491 133 H N 4.724 123.888 119.070 0.156 0.000 2.800 133 H HA 0.100 4.656 4.556 0.001 0.000 0.291 133 H C -0.754 174.625 175.328 0.085 0.000 1.076 133 H CA -0.295 55.817 56.048 0.106 0.000 1.452 133 H CB 0.160 29.972 29.762 0.083 0.000 1.461 133 H HN 0.384 nan 8.280 nan 0.000 0.488 134 I N 5.023 125.469 120.570 -0.207 0.000 2.390 134 I HA 0.166 4.337 4.170 0.001 0.000 0.283 134 I C 0.690 176.695 176.117 -0.187 0.000 1.016 134 I CA -0.861 60.377 61.300 -0.104 0.000 1.151 134 I CB 0.465 38.431 38.000 -0.057 0.000 1.293 134 I HN 0.597 nan 8.210 nan 0.000 0.458 135 A N 6.540 129.320 122.820 -0.066 0.000 2.591 135 A HA -0.022 4.299 4.320 0.001 0.000 0.244 135 A C 1.368 178.925 177.584 -0.046 0.000 1.031 135 A CA 0.483 52.509 52.037 -0.019 0.000 0.767 135 A CB 0.050 19.090 19.000 0.067 0.000 0.942 135 A HN 0.771 nan 8.150 nan 0.000 0.514 136 K N 0.996 121.365 120.400 -0.050 0.000 2.217 136 K HA -0.067 4.254 4.320 0.001 0.000 0.202 136 K C 0.262 176.844 176.600 -0.030 0.000 1.051 136 K CA 0.833 57.092 56.287 -0.047 0.000 0.952 136 K CB 0.080 32.556 32.500 -0.041 0.000 0.736 136 K HN 0.753 nan 8.250 nan 0.000 0.453 137 Q N 2.162 121.957 119.800 -0.009 0.000 3.181 137 Q HA 0.052 4.392 4.340 0.001 0.000 0.293 137 Q C -0.455 175.547 176.000 0.003 0.000 1.406 137 Q CA 0.169 55.969 55.803 -0.004 0.000 1.026 137 Q CB 0.163 28.905 28.738 0.007 0.000 1.630 137 Q HN 0.406 nan 8.270 nan 0.000 0.553 138 Q N -1.652 118.144 119.800 -0.006 0.000 2.687 138 Q HA 0.294 4.635 4.340 0.001 0.000 0.295 138 Q C -0.883 175.125 176.000 0.013 0.000 0.920 138 Q CA -0.933 54.882 55.803 0.021 0.000 0.766 138 Q CB 1.068 29.821 28.738 0.025 0.000 1.467 138 Q HN 0.317 nan 8.270 nan 0.000 0.415 139 H N 0.165 119.224 119.070 -0.019 0.000 2.871 139 H HA 0.125 4.682 4.556 0.001 0.000 0.355 139 H C 0.900 176.150 175.328 -0.129 0.000 1.092 139 H CA 1.399 57.417 56.048 -0.050 0.000 1.420 139 H CB 1.676 31.458 29.762 0.032 0.000 1.400 139 H HN 0.850 nan 8.280 nan 0.000 0.604 140 A N 4.924 127.496 122.820 -0.414 0.000 1.948 140 A HA -0.175 4.145 4.320 0.001 0.000 0.220 140 A C 2.667 180.181 177.584 -0.117 0.000 1.177 140 A CA 1.827 53.730 52.037 -0.223 0.000 0.636 140 A CB -0.788 18.059 19.000 -0.256 0.000 0.815 140 A HN 0.559 nan 8.150 nan 0.000 0.449 141 V N 0.292 120.177 119.914 -0.048 0.000 2.287 141 V HA -0.240 3.881 4.120 0.001 0.000 0.248 141 V C 2.577 178.474 176.094 -0.328 0.000 1.053 141 V CA 2.231 64.308 62.300 -0.372 0.000 1.027 141 V CB -0.681 30.493 31.823 -1.081 0.000 0.646 141 V HN 0.566 nan 8.190 nan 0.000 0.447 142 E N 0.027 120.107 120.200 -0.200 0.000 2.106 142 E HA -0.170 4.181 4.350 0.001 0.000 0.192 142 E C 2.366 178.911 176.600 -0.092 0.000 0.984 142 E CA 0.925 57.257 56.400 -0.113 0.000 0.806 142 E CB -0.304 29.393 29.700 -0.004 0.000 0.750 142 E HN 0.593 nan 8.360 nan 0.000 0.458 143 R N 0.233 120.685 120.500 -0.081 0.000 2.081 143 R HA -0.058 4.283 4.340 0.001 0.000 0.235 143 R C 2.391 178.643 176.300 -0.080 0.000 1.131 143 R CA 1.659 57.718 56.100 -0.069 0.000 0.960 143 R CB -0.500 29.759 30.300 -0.068 0.000 0.856 143 R HN 0.096 nan 8.270 nan 0.000 0.436 144 T N 0.695 115.179 114.554 -0.116 0.000 2.821 144 T HA -0.056 4.294 4.350 0.001 0.000 0.267 144 T C 1.773 176.367 174.700 -0.177 0.000 1.046 144 T CA 0.990 63.013 62.100 -0.128 0.000 1.139 144 T CB -0.074 68.673 68.868 -0.202 0.000 0.871 144 T HN 0.269 nan 8.240 nan 0.000 0.454 145 R N 0.862 121.228 120.500 -0.222 0.000 2.081 145 R HA -0.061 4.279 4.340 0.001 0.000 0.235 145 R C 2.540 178.793 176.300 -0.077 0.000 1.131 145 R CA 1.336 57.324 56.100 -0.187 0.000 0.960 145 R CB -0.176 30.029 30.300 -0.159 0.000 0.856 145 R HN 0.501 nan 8.270 nan 0.000 0.436 146 E N 0.689 120.845 120.200 -0.074 0.000 2.072 146 E HA -0.195 4.156 4.350 0.001 0.000 0.191 146 E C 1.906 178.442 176.600 -0.106 0.000 0.985 146 E CA 0.773 57.129 56.400 -0.074 0.000 0.801 146 E CB 0.057 29.728 29.700 -0.048 0.000 0.750 146 E HN 0.099 nan 8.360 nan 0.000 0.452 147 L N 0.147 121.333 121.223 -0.061 0.000 2.017 147 L HA -0.134 4.207 4.340 0.001 0.000 0.208 147 L C 1.943 178.736 176.870 -0.127 0.000 1.073 147 L CA 1.666 56.453 54.840 -0.088 0.000 0.745 147 L CB -0.622 41.438 42.059 0.002 0.000 0.894 147 L HN 0.121 nan 8.230 nan 0.000 0.432 148 F N 0.024 119.810 119.950 -0.274 0.000 2.134 148 F HA -0.128 4.399 4.527 0.001 0.000 0.299 148 F C 2.534 178.053 175.800 -0.469 0.000 1.097 148 F CA 1.257 59.101 58.000 -0.259 0.000 1.264 148 F CB -1.299 37.638 39.000 -0.106 0.000 1.001 148 F HN 0.203 nan 8.300 nan 0.000 0.479 149 A N -0.158 122.408 122.820 -0.423 0.000 1.902 149 A HA -0.212 4.109 4.320 0.001 0.000 0.217 149 A C 2.261 179.424 177.584 -0.700 0.000 1.181 149 A CA 1.771 53.158 52.037 -1.083 0.000 0.623 149 A CB -0.611 18.033 19.000 -0.593 0.000 0.818 149 A HN 0.338 nan 8.150 nan 0.000 0.443 150 K N -0.150 119.963 120.400 -0.477 0.000 2.097 150 K HA -0.041 4.280 4.320 0.001 0.000 0.205 150 K C 2.251 178.521 176.600 -0.550 0.000 1.050 150 K CA 1.419 57.435 56.287 -0.452 0.000 0.938 150 K CB -0.147 32.077 32.500 -0.460 0.000 0.718 150 K HN 0.426 nan 8.250 nan 0.000 0.442 151 S N 1.163 116.452 115.700 -0.684 0.000 2.406 151 S HA 0.010 4.480 4.470 0.001 0.000 0.228 151 S C 1.636 175.945 174.600 -0.486 0.000 1.020 151 S CA 0.841 58.648 58.200 -0.655 0.000 0.965 151 S CB 0.038 62.735 63.200 -0.838 0.000 0.798 151 S HN 0.203 nan 8.310 nan 0.000 0.488 152 L N 0.263 121.264 121.223 -0.369 0.000 2.640 152 L HA 0.337 4.677 4.340 0.001 0.000 0.230 152 L C 1.286 178.126 176.870 -0.050 0.000 1.123 152 L CA 0.158 54.903 54.840 -0.159 0.000 0.900 152 L CB -0.054 42.027 42.059 0.037 0.000 1.146 152 L HN 0.426 nan 8.230 nan 0.000 0.484 153 G N 0.623 109.338 108.800 -0.141 0.000 2.171 153 G HA2 -0.300 3.661 3.960 0.001 0.000 0.238 153 G HA3 -0.300 3.661 3.960 0.001 0.000 0.238 153 G C -0.254 174.677 174.900 0.052 0.000 1.039 153 G CA 0.304 45.383 45.100 -0.034 0.000 0.759 153 G HN 0.453 nan 8.290 nan 0.000 0.501 154 Y N -1.315 118.984 120.300 -0.002 0.000 2.581 154 Y HA 0.813 5.364 4.550 0.001 0.000 0.345 154 Y C 0.104 176.007 175.900 0.005 0.000 1.036 154 Y CA -1.529 56.576 58.100 0.008 0.000 1.042 154 Y CB 0.720 39.191 38.460 0.018 0.000 1.289 154 Y HN 0.668 nan 8.280 nan 0.000 0.471 155 S N 1.485 117.316 115.700 0.219 0.000 2.545 155 S HA 0.269 4.739 4.470 0.001 0.000 0.275 155 S C -0.348 174.384 174.600 0.219 0.000 1.299 155 S CA -1.052 57.222 58.200 0.123 0.000 1.048 155 S CB 1.107 64.361 63.200 0.091 0.000 0.938 155 S HN 0.813 nan 8.310 nan 0.000 0.496 156 K N 2.698 123.165 120.400 0.111 0.000 2.447 156 K HA 0.182 4.502 4.320 0.001 0.000 0.281 156 K C -2.428 174.238 176.600 0.109 0.000 1.031 156 K CA -1.374 54.995 56.287 0.138 0.000 1.019 156 K CB -0.165 32.363 32.500 0.047 0.000 0.918 156 K HN 0.388 nan 8.250 nan 0.000 0.476 157 P HA -0.002 nan 4.420 nan 0.000 0.269 157 P C -0.091 177.235 177.300 0.043 0.000 1.209 157 P CA -0.210 62.926 63.100 0.061 0.000 0.776 157 P CB 0.651 32.376 31.700 0.041 0.000 0.876 158 Q N -0.087 119.734 119.800 0.034 0.000 2.451 158 Q HA 0.014 4.355 4.340 0.001 0.000 0.206 158 Q C 0.703 176.718 176.000 0.024 0.000 0.947 158 Q CA 0.671 56.490 55.803 0.027 0.000 0.937 158 Q CB -0.554 28.198 28.738 0.022 0.000 1.025 158 Q HN 0.623 nan 8.270 nan 0.000 0.511 159 T N -1.991 112.577 114.554 0.024 0.000 2.849 159 T HA 0.259 4.610 4.350 0.001 0.000 0.284 159 T C 0.295 175.014 174.700 0.032 0.000 1.004 159 T CA -0.792 61.321 62.100 0.021 0.000 1.021 159 T CB 1.265 70.143 68.868 0.018 0.000 1.013 159 T HN -0.002 nan 8.240 nan 0.000 0.527 160 Q N 0.799 120.615 119.800 0.027 0.000 2.304 160 Q HA 0.353 4.694 4.340 0.001 0.000 0.301 160 Q C 0.663 176.717 176.000 0.090 0.000 1.063 160 Q CA 0.348 56.179 55.803 0.047 0.000 0.947 160 Q CB -0.177 28.555 28.738 -0.011 0.000 1.201 160 Q HN 1.000 nan 8.270 nan 0.000 0.389 161 G N 3.078 111.993 108.800 0.192 0.000 2.491 161 G HA2 0.152 4.113 3.960 0.001 0.000 0.238 161 G HA3 0.152 4.113 3.960 0.001 0.000 0.238 161 G C -0.934 173.979 174.900 0.022 0.000 1.277 161 G CA -0.220 44.900 45.100 0.034 0.000 0.851 161 G HN 0.773 nan 8.290 nan 0.000 0.573 162 D N 0.761 121.140 120.400 -0.036 0.000 2.481 162 D HA 0.272 4.912 4.640 0.001 0.000 0.246 162 D C 0.458 176.795 176.300 0.060 0.000 1.109 162 D CA -0.778 53.252 54.000 0.050 0.000 0.845 162 D CB 0.950 41.797 40.800 0.078 0.000 1.160 162 D HN 0.333 nan 8.370 nan 0.000 0.534 163 Y N 3.418 123.803 120.300 0.142 0.000 2.274 163 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 163 Y C 2.099 178.135 175.900 0.226 0.000 1.145 163 Y CA 1.075 59.280 58.100 0.175 0.000 1.203 163 Y CB -0.182 38.388 38.460 0.184 0.000 0.984 163 Y HN 0.646 nan 8.280 nan 0.000 0.533 164 A N 0.726 123.736 122.820 0.316 0.000 2.745 164 A HA -0.243 4.078 4.320 0.001 0.000 0.296 164 A C 0.987 178.662 177.584 0.152 0.000 1.500 164 A CA 1.375 53.510 52.037 0.163 0.000 0.766 164 A CB -2.497 16.520 19.000 0.029 0.000 1.030 164 A HN 0.795 nan 8.150 nan 0.000 0.489 165 I N -5.037 115.691 120.570 0.264 0.000 4.288 165 I HA 0.533 4.704 4.170 0.001 0.000 0.331 165 I C 1.831 178.133 176.117 0.309 0.000 1.322 165 I CA 0.631 62.118 61.300 0.311 0.000 1.149 165 I CB -0.155 38.129 38.000 0.473 0.000 1.112 165 I HN 0.327 nan 8.210 nan 0.000 0.403 166 A N 1.418 124.381 122.820 0.238 0.000 1.933 166 A HA -0.212 4.108 4.320 0.001 0.000 0.218 166 A C 2.320 180.023 177.584 0.199 0.000 1.175 166 A CA 1.815 53.985 52.037 0.222 0.000 0.628 166 A CB -0.702 18.374 19.000 0.126 0.000 0.814 166 A HN 0.588 nan 8.150 nan 0.000 0.444 167 Q N -1.662 118.214 119.800 0.127 0.000 2.234 167 Q HA -0.263 4.077 4.340 0.001 0.000 0.206 167 Q C 1.855 177.865 176.000 0.017 0.000 0.980 167 Q CA 1.678 57.519 55.803 0.063 0.000 0.869 167 Q CB -0.268 28.493 28.738 0.039 0.000 0.912 167 Q HN 0.961 nan 8.270 nan 0.000 0.436 168 H N -0.975 118.034 119.070 -0.103 0.000 2.423 168 H HA -0.122 4.435 4.556 0.001 0.000 0.297 168 H C 0.958 175.960 175.328 -0.543 0.000 1.075 168 H CA 1.616 57.455 56.048 -0.349 0.000 1.342 168 H CB 0.109 29.549 29.762 -0.536 0.000 1.395 168 H HN 0.177 nan 8.280 nan 0.000 0.530 169 F N -0.912 118.960 119.950 -0.130 0.000 2.622 169 F HA 0.139 4.666 4.527 0.001 0.000 0.288 169 F C 1.919 177.643 175.800 -0.127 0.000 1.120 169 F CA -0.002 57.891 58.000 -0.179 0.000 1.423 169 F CB 0.013 38.916 39.000 -0.162 0.000 1.127 169 F HN 0.045 nan 8.300 nan 0.000 0.588 170 L N -0.170 121.097 121.223 0.074 0.000 2.187 170 L HA -0.212 4.128 4.340 0.001 0.000 0.213 170 L C 2.144 179.008 176.870 -0.010 0.000 1.100 170 L CA 1.516 56.375 54.840 0.032 0.000 0.765 170 L CB -1.326 40.749 42.059 0.028 0.000 0.904 170 L HN 0.176 nan 8.230 nan 0.000 0.437 171 T N -1.134 113.386 114.554 -0.056 0.000 2.867 171 T HA -0.142 4.208 4.350 0.001 0.000 0.268 171 T C 1.115 175.777 174.700 -0.064 0.000 1.057 171 T CA 1.282 63.339 62.100 -0.073 0.000 1.136 171 T CB -0.240 68.553 68.868 -0.124 0.000 0.874 171 T HN 0.191 nan 8.240 nan 0.000 0.466 172 N N 0.667 119.328 118.700 -0.064 0.000 2.672 172 N HA 0.263 5.004 4.740 0.001 0.000 0.295 172 N C -0.911 174.603 175.510 0.008 0.000 1.924 172 N CA -0.192 52.835 53.050 -0.039 0.000 0.851 172 N CB -0.240 38.204 38.487 -0.072 0.000 1.281 172 N HN 0.208 nan 8.380 nan 0.000 0.494 173 L N 0.768 122.003 121.223 0.021 0.000 2.452 173 L HA 0.441 4.782 4.340 0.001 0.000 0.267 173 L C -1.506 175.388 176.870 0.039 0.000 1.188 173 L CA -1.562 53.302 54.840 0.040 0.000 0.821 173 L CB 0.245 42.321 42.059 0.029 0.000 1.102 173 L HN 0.206 nan 8.230 nan 0.000 0.470 174 P HA -0.066 nan 4.420 nan 0.000 0.268 174 P C 0.640 177.977 177.300 0.062 0.000 1.208 174 P CA 0.105 63.242 63.100 0.061 0.000 0.777 174 P CB 0.557 32.319 31.700 0.103 0.000 0.875 175 T N 0.216 114.795 114.554 0.042 0.000 2.881 175 T HA -0.145 4.206 4.350 0.001 0.000 0.270 175 T C 0.818 175.552 174.700 0.057 0.000 1.068 175 T CA 1.697 63.819 62.100 0.037 0.000 1.131 175 T CB -0.749 68.132 68.868 0.021 0.000 0.871 175 T HN 0.534 nan 8.240 nan 0.000 0.479 176 D N 0.573 121.030 120.400 0.096 0.000 2.460 176 D HA 0.350 4.991 4.640 0.001 0.000 0.229 176 D C 0.361 176.792 176.300 0.218 0.000 1.170 176 D CA -0.235 53.851 54.000 0.144 0.000 0.827 176 D CB -0.551 40.336 40.800 0.146 0.000 0.973 176 D HN 0.419 nan 8.370 nan 0.000 0.496 177 A N 0.162 123.062 122.820 0.135 0.000 2.546 177 A HA 0.455 4.775 4.320 0.001 0.000 0.243 177 A C 1.754 179.285 177.584 -0.089 0.000 1.063 177 A CA 0.595 52.639 52.037 0.011 0.000 0.757 177 A CB -0.439 18.561 19.000 -0.001 0.000 0.991 177 A HN 0.873 nan 8.150 nan 0.000 0.503 178 G N 1.789 110.427 108.800 -0.270 0.000 2.217 178 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 178 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 178 G C 0.538 175.355 174.900 -0.138 0.000 0.990 178 G CA 0.676 45.662 45.100 -0.191 0.000 0.627 178 G HN 0.776 nan 8.290 nan 0.000 0.522 179 E N -0.806 119.347 120.200 -0.079 0.000 2.478 179 E HA 0.308 4.658 4.350 0.001 0.000 0.194 179 E C 0.633 177.282 176.600 0.082 0.000 1.045 179 E CA 0.607 57.031 56.400 0.040 0.000 0.868 179 E CB 0.121 29.894 29.700 0.121 0.000 0.885 179 E HN 0.844 nan 8.360 nan 0.000 0.505 180 Y N -1.906 118.354 120.300 -0.067 0.000 2.644 180 Y HA 0.767 5.318 4.550 0.001 0.000 0.338 180 Y C -0.915 174.846 175.900 -0.232 0.000 1.119 180 Y CA -1.738 56.287 58.100 -0.126 0.000 1.060 180 Y CB 0.912 39.303 38.460 -0.115 0.000 1.294 180 Y HN -0.222 nan 8.280 nan 0.000 0.472 181 A N 0.953 123.656 122.820 -0.196 0.000 2.384 181 A HA 0.848 5.169 4.320 0.001 0.000 0.312 181 A C -1.698 175.792 177.584 -0.157 0.000 1.113 181 A CA -0.926 50.812 52.037 -0.499 0.000 0.779 181 A CB 1.606 19.999 19.000 -1.012 0.000 1.307 181 A HN 0.725 nan 8.150 nan 0.000 0.436 182 V N 1.305 121.182 119.914 -0.062 0.000 2.540 182 V HA 0.513 4.634 4.120 0.001 0.000 0.302 182 V C -1.401 174.886 176.094 0.321 0.000 1.035 182 V CA -0.396 61.945 62.300 0.069 0.000 0.873 182 V CB 1.405 33.280 31.823 0.087 0.000 0.992 182 V HN 0.673 nan 8.190 nan 0.000 0.428 183 F N 4.896 124.829 119.950 -0.029 0.000 2.388 183 F HA 0.562 5.090 4.527 0.001 0.000 0.358 183 F C 0.045 175.768 175.800 -0.129 0.000 1.122 183 F CA -1.584 56.386 58.000 -0.050 0.000 1.056 183 F CB 1.443 40.319 39.000 -0.205 0.000 1.155 183 F HN 0.197 nan 8.300 nan 0.000 0.461 184 L N 5.554 126.842 121.223 0.108 0.000 2.259 184 L HA 0.267 4.608 4.340 0.001 0.000 0.288 184 L C 1.313 178.174 176.870 -0.016 0.000 1.051 184 L CA -0.318 54.503 54.840 -0.031 0.000 0.824 184 L CB 0.563 42.615 42.059 -0.013 0.000 1.206 184 L HN 0.642 nan 8.230 nan 0.000 0.429 185 H N 1.580 120.588 119.070 -0.104 0.000 2.654 185 H HA 0.296 4.853 4.556 0.001 0.000 0.264 185 H C 0.504 175.944 175.328 0.187 0.000 0.954 185 H CA -0.098 55.958 56.048 0.014 0.000 1.199 185 H CB 0.406 29.927 29.762 -0.401 0.000 1.446 185 H HN 0.511 nan 8.280 nan 0.000 0.516 186 A N 1.615 124.226 122.820 -0.349 0.000 2.328 186 A HA 0.502 4.823 4.320 0.001 0.000 0.284 186 A C 0.157 177.707 177.584 -0.057 0.000 1.160 186 A CA 0.215 52.218 52.037 -0.057 0.000 0.818 186 A CB 0.945 19.847 19.000 -0.162 0.000 1.087 186 A HN 0.461 nan 8.150 nan 0.000 0.504 187 T N -0.620 113.901 114.554 -0.054 0.000 2.647 187 T HA 0.474 4.825 4.350 0.001 0.000 0.295 187 T C 1.138 175.867 174.700 0.049 0.000 1.126 187 T CA 0.517 62.536 62.100 -0.136 0.000 1.040 187 T CB 0.876 69.559 68.868 -0.308 0.000 1.472 187 T HN 1.054 nan 8.240 nan 0.000 0.500 188 T N -0.637 113.942 114.554 0.040 0.000 3.081 188 T HA 0.334 4.685 4.350 0.001 0.000 0.250 188 T C 0.645 175.430 174.700 0.142 0.000 1.100 188 T CA 0.009 62.177 62.100 0.113 0.000 1.038 188 T CB -0.062 68.850 68.868 0.073 0.000 0.962 188 T HN 0.566 nan 8.240 nan 0.000 0.516 189 R N -0.055 120.541 120.500 0.159 0.000 2.584 189 R HA 0.324 4.665 4.340 0.001 0.000 0.276 189 R C -0.303 176.187 176.300 0.317 0.000 1.046 189 R CA -0.436 55.772 56.100 0.181 0.000 0.906 189 R CB 1.209 31.572 30.300 0.105 0.000 1.215 189 R HN -0.191 nan 8.270 nan 0.000 0.449 190 D N 2.197 122.750 120.400 0.255 0.000 2.160 190 D HA -0.253 4.388 4.640 0.001 0.000 0.189 190 D C 0.990 177.453 176.300 0.271 0.000 1.003 190 D CA 2.428 56.573 54.000 0.242 0.000 0.846 190 D CB -0.014 40.850 40.800 0.108 0.000 0.949 190 D HN 0.760 nan 8.370 nan 0.000 0.446 191 D N 0.387 120.893 120.400 0.178 0.000 2.350 191 D HA -0.116 4.525 4.640 0.001 0.000 0.216 191 D C 1.323 177.708 176.300 0.142 0.000 0.968 191 D CA 0.738 54.825 54.000 0.146 0.000 0.894 191 D CB -0.429 40.430 40.800 0.099 0.000 0.909 191 D HN 0.173 nan 8.370 nan 0.000 0.520 192 K N -0.661 119.817 120.400 0.130 0.000 2.459 192 K HA 0.029 4.350 4.320 0.001 0.000 0.193 192 K C 0.430 177.031 176.600 0.002 0.000 1.030 192 K CA 0.122 56.426 56.287 0.028 0.000 1.026 192 K CB 0.134 32.610 32.500 -0.041 0.000 0.809 192 K HN 0.377 nan 8.250 nan 0.000 0.504 193 H N -0.944 118.217 119.070 0.151 0.000 2.551 193 H HA 0.018 4.575 4.556 0.001 0.000 0.358 193 H C -0.703 174.800 175.328 0.293 0.000 1.151 193 H CA -0.375 55.817 56.048 0.240 0.000 1.374 193 H CB 0.786 30.695 29.762 0.245 0.000 1.473 193 H HN 0.058 nan 8.280 nan 0.000 0.574 194 W N 4.062 125.499 121.300 0.228 0.000 2.335 194 W HA 0.274 4.934 4.660 0.001 0.000 0.307 194 W C -2.382 174.226 176.519 0.148 0.000 1.117 194 W CA -2.854 54.496 57.345 0.009 0.000 1.228 194 W CB 0.237 29.427 29.460 -0.449 0.000 1.240 194 W HN 0.410 nan 8.180 nan 0.000 0.468 195 P HA -0.150 nan 4.420 nan 0.000 0.261 195 P C 0.629 177.849 177.300 -0.135 0.000 1.165 195 P CA 0.899 63.956 63.100 -0.072 0.000 0.759 195 P CB 0.645 32.202 31.700 -0.238 0.000 0.772 196 E N 2.765 122.981 120.200 0.026 0.000 2.130 196 E HA -0.286 4.064 4.350 0.001 0.000 0.196 196 E C 1.571 178.137 176.600 -0.056 0.000 0.998 196 E CA 1.593 58.043 56.400 0.083 0.000 0.806 196 E CB -0.145 29.572 29.700 0.029 0.000 0.738 196 E HN 0.668 nan 8.360 nan 0.000 0.459 197 E N 0.616 120.692 120.200 -0.207 0.000 2.097 197 E HA -0.247 4.104 4.350 0.001 0.000 0.196 197 E C 1.960 178.376 176.600 -0.308 0.000 1.000 197 E CA 1.348 57.595 56.400 -0.255 0.000 0.804 197 E CB -0.362 29.123 29.700 -0.359 0.000 0.740 197 E HN 0.407 nan 8.360 nan 0.000 0.454 198 H N -0.357 118.430 119.070 -0.471 0.000 2.363 198 H HA -0.045 4.512 4.556 0.001 0.000 0.301 198 H C 1.684 176.459 175.328 -0.921 0.000 1.074 198 H CA 1.174 56.709 56.048 -0.855 0.000 1.354 198 H CB -0.623 28.187 29.762 -1.587 0.000 1.397 198 H HN 0.323 nan 8.280 nan 0.000 0.516 199 W N 1.705 122.571 121.300 -0.723 0.000 2.335 199 W HA -0.145 4.516 4.660 0.001 0.000 0.311 199 W C 2.868 179.324 176.519 -0.105 0.000 1.213 199 W CA 0.907 58.067 57.345 -0.309 0.000 1.274 199 W CB -0.083 29.339 29.460 -0.063 0.000 1.148 199 W HN 0.066 nan 8.180 nan 0.000 0.498 200 R N 0.004 120.596 120.500 0.153 0.000 2.091 200 R HA -0.201 4.139 4.340 0.001 0.000 0.238 200 R C 2.010 178.370 176.300 0.101 0.000 1.136 200 R CA 1.776 57.954 56.100 0.129 0.000 0.959 200 R CB -0.597 29.806 30.300 0.172 0.000 0.856 200 R HN 0.320 nan 8.270 nan 0.000 0.437 201 E N 0.647 120.889 120.200 0.070 0.000 2.077 201 E HA -0.200 4.150 4.350 0.001 0.000 0.193 201 E C 1.933 178.602 176.600 0.116 0.000 0.989 201 E CA 0.805 57.262 56.400 0.095 0.000 0.800 201 E CB 0.039 29.782 29.700 0.071 0.000 0.746 201 E HN 0.095 nan 8.360 nan 0.000 0.452 202 L N 1.078 122.380 121.223 0.133 0.000 2.046 202 L HA -0.152 4.188 4.340 0.001 0.000 0.208 202 L C 2.052 179.087 176.870 0.274 0.000 1.077 202 L CA 1.549 56.537 54.840 0.247 0.000 0.747 202 L CB -0.369 41.912 42.059 0.370 0.000 0.896 202 L HN 0.215 nan 8.230 nan 0.000 0.432 203 I N -0.478 120.222 120.570 0.216 0.000 2.163 203 I HA -0.245 3.925 4.170 0.001 0.000 0.243 203 I C 2.490 178.549 176.117 -0.096 0.000 1.085 203 I CA 1.376 62.677 61.300 0.002 0.000 1.347 203 I CB -1.143 36.576 38.000 -0.468 0.000 1.044 203 I HN 0.434 nan 8.210 nan 0.000 0.408 204 G N 0.923 109.669 108.800 -0.090 0.000 2.442 204 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 204 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 204 G C 1.705 176.721 174.900 0.193 0.000 1.141 204 G CA 0.499 45.720 45.100 0.202 0.000 0.763 204 G HN 0.296 nan 8.290 nan 0.000 0.554 205 L N -0.192 121.123 121.223 0.153 0.000 2.265 205 L HA 0.092 4.433 4.340 0.001 0.000 0.215 205 L C 2.197 179.130 176.870 0.106 0.000 1.117 205 L CA 0.418 55.336 54.840 0.130 0.000 0.782 205 L CB -0.066 42.074 42.059 0.135 0.000 0.914 205 L HN 0.217 nan 8.230 nan 0.000 0.441 206 L N -1.662 119.627 121.223 0.111 0.000 2.640 206 L HA 0.173 4.514 4.340 0.001 0.000 0.230 206 L C 2.465 179.222 176.870 -0.188 0.000 1.123 206 L CA -0.003 54.860 54.840 0.038 0.000 0.900 206 L CB -0.382 41.760 42.059 0.138 0.000 1.146 206 L HN 0.103 nan 8.230 nan 0.000 0.484 207 A N 1.865 124.599 122.820 -0.143 0.000 1.896 207 A HA -0.302 4.018 4.320 0.001 0.000 0.220 207 A C 1.838 179.215 177.584 -0.346 0.000 1.206 207 A CA 2.583 54.417 52.037 -0.339 0.000 0.647 207 A CB -0.614 18.474 19.000 0.147 0.000 0.828 207 A HN 0.614 nan 8.150 nan 0.000 0.455 208 D N -0.528 119.794 120.400 -0.131 0.000 2.340 208 D HA -0.015 4.626 4.640 0.001 0.000 0.220 208 D C 1.647 177.895 176.300 -0.087 0.000 1.039 208 D CA 1.134 55.081 54.000 -0.088 0.000 0.866 208 D CB -0.600 40.186 40.800 -0.023 0.000 0.913 208 D HN 0.477 nan 8.370 nan 0.000 0.523 209 S N -0.300 115.335 115.700 -0.108 0.000 2.368 209 S HA 0.088 4.559 4.470 0.001 0.000 0.225 209 S C 2.094 176.661 174.600 -0.055 0.000 1.030 209 S CA 1.025 59.191 58.200 -0.056 0.000 0.999 209 S CB -0.822 62.365 63.200 -0.022 0.000 0.844 209 S HN 0.717 nan 8.310 nan 0.000 0.459 210 G N 0.731 109.467 108.800 -0.106 0.000 2.184 210 G HA2 -0.178 3.783 3.960 0.001 0.000 0.206 210 G HA3 -0.178 3.783 3.960 0.001 0.000 0.206 210 G C -0.028 174.852 174.900 -0.034 0.000 0.995 210 G CA -0.019 45.044 45.100 -0.062 0.000 0.651 210 G HN 0.661 nan 8.290 nan 0.000 0.511 211 I N 1.129 121.673 120.570 -0.044 0.000 2.532 211 I HA 0.602 4.773 4.170 0.001 0.000 0.292 211 I C 0.531 176.671 176.117 0.039 0.000 1.014 211 I CA -0.950 60.359 61.300 0.015 0.000 1.340 211 I CB 0.553 38.591 38.000 0.063 0.000 1.422 211 I HN 0.098 nan 8.210 nan 0.000 0.528 212 R N 6.835 127.385 120.500 0.082 0.000 2.668 212 R HA 0.660 5.001 4.340 0.001 0.000 0.279 212 R C -1.173 175.150 176.300 0.038 0.000 0.976 212 R CA -0.779 55.394 56.100 0.120 0.000 0.978 212 R CB 1.833 32.196 30.300 0.105 0.000 1.133 212 R HN 0.549 nan 8.270 nan 0.000 0.484 213 I N 2.025 122.569 120.570 -0.043 0.000 2.465 213 I HA 0.346 4.516 4.170 0.001 0.000 0.291 213 I C -0.458 175.520 176.117 -0.231 0.000 1.014 213 I CA -0.747 60.396 61.300 -0.263 0.000 1.093 213 I CB 2.033 39.717 38.000 -0.527 0.000 1.267 213 I HN 0.306 nan 8.210 nan 0.000 0.431 214 K N 6.918 127.195 120.400 -0.205 0.000 2.221 214 K HA 0.713 5.034 4.320 0.001 0.000 0.258 214 K C -1.292 175.240 176.600 -0.114 0.000 0.944 214 K CA -0.685 55.499 56.287 -0.173 0.000 0.823 214 K CB 2.407 34.762 32.500 -0.241 0.000 1.113 214 K HN 0.452 nan 8.250 nan 0.000 0.431 215 L N 4.417 125.602 121.223 -0.063 0.000 2.325 215 L HA 0.463 4.804 4.340 0.001 0.000 0.281 215 L C -2.484 174.469 176.870 0.138 0.000 1.004 215 L CA -2.286 52.575 54.840 0.035 0.000 0.823 215 L CB 1.555 43.604 42.059 -0.018 0.000 1.236 215 L HN 0.328 nan 8.230 nan 0.000 0.415 216 P HA 0.325 nan 4.420 nan 0.000 0.278 216 P C -1.454 176.000 177.300 0.257 0.000 1.266 216 P CA -0.409 62.753 63.100 0.103 0.000 0.807 216 P CB 0.834 32.515 31.700 -0.032 0.000 1.094 217 W N -1.350 119.930 121.300 -0.032 0.000 3.275 217 W HA 0.600 5.261 4.660 0.001 0.000 0.306 217 W C -0.889 175.598 176.519 -0.052 0.000 1.259 217 W CA -0.992 56.330 57.345 -0.039 0.000 1.194 217 W CB 0.980 30.433 29.460 -0.012 0.000 1.375 217 W HN 0.575 nan 8.180 nan 0.000 0.564 218 G N -0.038 108.782 108.800 0.033 0.000 3.314 218 G HA2 0.497 4.458 3.960 0.001 0.000 0.230 218 G HA3 0.497 4.458 3.960 0.001 0.000 0.230 218 G C -0.556 174.374 174.900 0.050 0.000 1.058 218 G CA 0.463 45.483 45.100 -0.133 0.000 0.926 218 G HN 0.873 nan 8.290 nan 0.000 0.564 219 A N -0.064 122.889 122.820 0.222 0.000 2.539 219 A HA 0.796 5.117 4.320 0.001 0.000 0.296 219 A C -2.164 175.581 177.584 0.269 0.000 1.073 219 A CA -1.178 50.998 52.037 0.231 0.000 0.700 219 A CB 1.443 20.556 19.000 0.189 0.000 1.296 219 A HN -0.109 nan 8.150 nan 0.000 0.405 220 P HA -0.262 nan 4.420 nan 0.000 0.216 220 P C 1.221 178.553 177.300 0.052 0.000 1.157 220 P CA 2.171 65.338 63.100 0.111 0.000 0.880 220 P CB -0.190 31.578 31.700 0.114 0.000 0.791 221 H N -0.396 118.707 119.070 0.056 0.000 2.456 221 H HA -0.014 4.543 4.556 0.001 0.000 0.296 221 H C 1.427 176.790 175.328 0.058 0.000 1.079 221 H CA 1.302 57.369 56.048 0.032 0.000 1.322 221 H CB -0.838 28.945 29.762 0.036 0.000 1.388 221 H HN 0.233 nan 8.280 nan 0.000 0.538 222 E N 0.796 120.728 120.200 -0.448 0.000 2.107 222 E HA -0.130 4.221 4.350 0.001 0.000 0.191 222 E C 2.266 178.875 176.600 0.015 0.000 0.982 222 E CA 0.777 57.080 56.400 -0.161 0.000 0.809 222 E CB 0.131 29.769 29.700 -0.104 0.000 0.756 222 E HN 0.669 nan 8.360 nan 0.000 0.459 223 E N 1.344 121.479 120.200 -0.109 0.000 2.072 223 E HA -0.222 4.128 4.350 0.001 0.000 0.191 223 E C 1.722 178.098 176.600 -0.374 0.000 0.985 223 E CA 1.003 57.091 56.400 -0.520 0.000 0.801 223 E CB 0.133 29.061 29.700 -1.286 0.000 0.750 223 E HN 0.237 nan 8.360 nan 0.000 0.452 224 E N 0.267 120.322 120.200 -0.243 0.000 2.085 224 E HA -0.233 4.117 4.350 0.001 0.000 0.194 224 E C 2.269 178.778 176.600 -0.152 0.000 0.994 224 E CA 1.029 57.325 56.400 -0.173 0.000 0.801 224 E CB -0.134 29.510 29.700 -0.093 0.000 0.743 224 E HN 0.161 nan 8.360 nan 0.000 0.453 225 R N 0.638 121.062 120.500 -0.128 0.000 2.075 225 R HA -0.108 4.233 4.340 0.001 0.000 0.232 225 R C 2.321 178.451 176.300 -0.284 0.000 1.126 225 R CA 1.208 57.214 56.100 -0.156 0.000 0.963 225 R CB -0.204 30.038 30.300 -0.097 0.000 0.858 225 R HN 0.140 nan 8.270 nan 0.000 0.435 226 A N 1.426 124.044 122.820 -0.336 0.000 1.892 226 A HA -0.229 4.092 4.320 0.001 0.000 0.218 226 A C 1.975 179.409 177.584 -0.250 0.000 1.188 226 A CA 1.883 53.698 52.037 -0.369 0.000 0.631 226 A CB -0.417 18.476 19.000 -0.178 0.000 0.822 226 A HN 0.374 nan 8.150 nan 0.000 0.447 227 K N -0.768 119.496 120.400 -0.228 0.000 2.057 227 K HA -0.122 4.199 4.320 0.001 0.000 0.207 227 K C 2.290 178.809 176.600 -0.135 0.000 1.049 227 K CA 1.424 57.603 56.287 -0.180 0.000 0.931 227 K CB -0.209 32.176 32.500 -0.192 0.000 0.714 227 K HN 0.400 nan 8.250 nan 0.000 0.440 228 R N 0.769 121.190 120.500 -0.133 0.000 2.096 228 R HA -0.053 4.288 4.340 0.001 0.000 0.235 228 R C 2.328 178.595 176.300 -0.056 0.000 1.127 228 R CA 1.048 57.094 56.100 -0.090 0.000 0.968 228 R CB -0.330 29.920 30.300 -0.083 0.000 0.861 228 R HN 0.196 nan 8.270 nan 0.000 0.440 229 L N -0.253 120.913 121.223 -0.096 0.000 2.109 229 L HA -0.051 4.289 4.340 0.001 0.000 0.207 229 L C 2.488 179.384 176.870 0.044 0.000 1.086 229 L CA 1.035 55.848 54.840 -0.045 0.000 0.760 229 L CB -0.468 41.482 42.059 -0.182 0.000 0.910 229 L HN 0.193 nan 8.230 nan 0.000 0.437 230 A N -0.638 122.168 122.820 -0.023 0.000 2.119 230 A HA -0.096 4.225 4.320 0.001 0.000 0.216 230 A C 1.138 178.757 177.584 0.058 0.000 1.152 230 A CA -0.040 52.007 52.037 0.016 0.000 0.708 230 A CB -0.391 18.562 19.000 -0.079 0.000 0.805 230 A HN 0.367 nan 8.150 nan 0.000 0.460 231 E N -0.142 120.057 120.200 -0.002 0.000 2.614 231 E HA 0.248 4.598 4.350 0.001 0.000 0.245 231 E C 1.175 177.635 176.600 -0.232 0.000 1.039 231 E CA 0.677 57.024 56.400 -0.090 0.000 0.948 231 E CB -0.277 29.371 29.700 -0.087 0.000 0.937 231 E HN 0.650 nan 8.360 nan 0.000 0.498 232 G N 4.074 112.699 108.800 -0.291 0.000 2.194 232 G HA2 -0.276 3.685 3.960 0.001 0.000 0.236 232 G HA3 -0.276 3.685 3.960 0.001 0.000 0.236 232 G C -0.112 174.404 174.900 -0.640 0.000 0.987 232 G CA -0.029 44.777 45.100 -0.491 0.000 0.635 232 G HN 0.503 nan 8.290 nan 0.000 0.520 233 F N 0.925 120.747 119.950 -0.214 0.000 2.375 233 F HA 0.680 5.208 4.527 0.001 0.000 0.361 233 F C 1.357 176.909 175.800 -0.412 0.000 1.117 233 F CA -0.230 57.521 58.000 -0.416 0.000 1.037 233 F CB 1.657 40.224 39.000 -0.721 0.000 1.192 233 F HN 0.100 nan 8.300 nan 0.000 0.452 234 A N 3.155 125.926 122.820 -0.082 0.000 2.019 234 A HA -0.187 4.133 4.320 0.001 0.000 0.219 234 A C 1.516 179.109 177.584 0.014 0.000 1.164 234 A CA 1.330 53.363 52.037 -0.008 0.000 0.644 234 A CB -1.038 18.008 19.000 0.077 0.000 0.805 234 A HN 0.878 nan 8.150 nan 0.000 0.449 235 Y N -2.223 118.123 120.300 0.076 0.000 2.490 235 Y HA 0.546 5.097 4.550 0.001 0.000 0.281 235 Y C 0.044 175.933 175.900 -0.017 0.000 1.174 235 Y CA -0.712 57.404 58.100 0.027 0.000 1.295 235 Y CB -0.669 37.809 38.460 0.030 0.000 1.062 235 Y HN -0.069 nan 8.280 nan 0.000 0.522 236 V N 2.228 121.975 119.914 -0.279 0.000 2.483 236 V HA 0.307 4.428 4.120 0.001 0.000 0.295 236 V C -0.402 175.607 176.094 -0.142 0.000 1.035 236 V CA -1.071 61.091 62.300 -0.230 0.000 0.896 236 V CB 1.782 33.428 31.823 -0.294 0.000 0.986 236 V HN 0.367 nan 8.190 nan 0.000 0.447 237 E N 3.399 123.520 120.200 -0.131 0.000 2.272 237 E HA 0.581 4.932 4.350 0.001 0.000 0.269 237 E C -1.877 174.672 176.600 -0.086 0.000 0.877 237 E CA -0.608 55.731 56.400 -0.102 0.000 0.755 237 E CB 2.466 32.103 29.700 -0.104 0.000 1.192 237 E HN 0.412 nan 8.360 nan 0.000 0.422 238 V N 5.538 125.420 119.914 -0.054 0.000 2.383 238 V HA 0.230 4.350 4.120 0.001 0.000 0.275 238 V C 0.534 176.672 176.094 0.073 0.000 1.036 238 V CA -0.526 61.776 62.300 0.003 0.000 0.889 238 V CB 0.792 32.588 31.823 -0.046 0.000 0.985 238 V HN 0.678 nan 8.190 nan 0.000 0.459 239 L N 7.960 129.253 121.223 0.117 0.000 2.473 239 L HA 0.285 4.626 4.340 0.001 0.000 0.268 239 L C -1.705 175.307 176.870 0.236 0.000 1.215 239 L CA -1.244 53.649 54.840 0.088 0.000 0.823 239 L CB 0.351 42.412 42.059 0.004 0.000 1.099 239 L HN 0.438 nan 8.230 nan 0.000 0.483 240 P HA 0.104 nan 4.420 nan 0.000 0.276 240 P C -1.181 176.048 177.300 -0.119 0.000 1.261 240 P CA -0.710 62.480 63.100 0.150 0.000 0.800 240 P CB 0.824 32.555 31.700 0.051 0.000 1.066 241 K N 1.112 121.346 120.400 -0.277 0.000 2.382 241 K HA 0.305 4.626 4.320 0.001 0.000 0.275 241 K C 0.130 176.514 176.600 -0.361 0.000 1.009 241 K CA 0.105 55.950 56.287 -0.738 0.000 0.970 241 K CB 0.043 32.075 32.500 -0.780 0.000 0.934 241 K HN 0.491 nan 8.250 nan 0.000 0.479 242 M N 0.217 119.612 119.600 -0.343 0.000 2.755 242 M HA 0.315 4.796 4.480 0.001 0.000 0.273 242 M C -0.376 175.842 176.300 -0.137 0.000 1.278 242 M CA -1.117 54.074 55.300 -0.182 0.000 0.819 242 M CB 1.506 34.026 32.600 -0.134 0.000 1.694 242 M HN 0.539 nan 8.290 nan 0.000 0.460 243 S N 0.314 115.978 115.700 -0.061 0.000 2.634 243 S HA 0.306 4.777 4.470 0.001 0.000 0.261 243 S C 0.702 175.317 174.600 0.025 0.000 1.271 243 S CA -0.678 57.514 58.200 -0.013 0.000 0.985 243 S CB 0.897 64.118 63.200 0.034 0.000 0.968 243 S HN 0.774 nan 8.310 nan 0.000 0.568 244 L N 0.722 121.994 121.223 0.081 0.000 2.046 244 L HA 0.035 4.376 4.340 0.001 0.000 0.208 244 L C 2.566 179.599 176.870 0.271 0.000 1.077 244 L CA 2.105 57.039 54.840 0.155 0.000 0.747 244 L CB -1.245 40.925 42.059 0.185 0.000 0.896 244 L HN 0.995 nan 8.230 nan 0.000 0.432 245 E N -1.137 119.283 120.200 0.367 0.000 2.110 245 E HA -0.160 4.191 4.350 0.001 0.000 0.193 245 E C 2.091 178.802 176.600 0.186 0.000 0.988 245 E CA 1.018 57.679 56.400 0.436 0.000 0.804 245 E CB -0.383 29.602 29.700 0.475 0.000 0.745 245 E HN 0.599 nan 8.360 nan 0.000 0.458 246 G N 0.445 109.310 108.800 0.108 0.000 2.421 246 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 246 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 246 G C 1.615 176.495 174.900 -0.034 0.000 1.171 246 G CA 0.762 45.880 45.100 0.029 0.000 0.775 246 G HN 0.309 nan 8.290 nan 0.000 0.543 247 V N 1.197 121.083 119.914 -0.047 0.000 2.515 247 V HA 0.085 4.205 4.120 0.001 0.000 0.250 247 V C 3.117 179.123 176.094 -0.147 0.000 1.058 247 V CA 2.169 64.418 62.300 -0.086 0.000 1.064 247 V CB -0.489 31.288 31.823 -0.076 0.000 0.675 247 V HN 0.429 nan 8.190 nan 0.000 0.461 248 A N 0.266 122.966 122.820 -0.201 0.000 1.908 248 A HA -0.274 4.047 4.320 0.001 0.000 0.218 248 A C 2.387 179.519 177.584 -0.753 0.000 1.181 248 A CA 2.138 53.863 52.037 -0.519 0.000 0.627 248 A CB -0.685 17.846 19.000 -0.782 0.000 0.818 248 A HN 0.609 nan 8.150 nan 0.000 0.445 249 R N -0.478 119.729 120.500 -0.489 0.000 2.075 249 R HA -0.077 4.264 4.340 0.001 0.000 0.232 249 R C 1.892 178.100 176.300 -0.152 0.000 1.126 249 R CA 1.664 57.600 56.100 -0.274 0.000 0.963 249 R CB -0.377 29.943 30.300 0.033 0.000 0.858 249 R HN 0.293 nan 8.270 nan 0.000 0.435 250 V N 1.378 121.229 119.914 -0.105 0.000 2.295 250 V HA -0.246 3.874 4.120 0.001 0.000 0.246 250 V C 2.365 178.488 176.094 0.049 0.000 1.049 250 V CA 1.681 63.978 62.300 -0.006 0.000 1.024 250 V CB -0.377 31.411 31.823 -0.058 0.000 0.648 250 V HN 0.344 nan 8.190 nan 0.000 0.447 251 L N 0.100 121.273 121.223 -0.083 0.000 2.046 251 L HA -0.160 4.180 4.340 0.001 0.000 0.208 251 L C 2.728 179.514 176.870 -0.140 0.000 1.077 251 L CA 1.526 56.310 54.840 -0.094 0.000 0.747 251 L CB -0.809 41.161 42.059 -0.148 0.000 0.896 251 L HN 0.366 nan 8.230 nan 0.000 0.432 252 A N 0.166 122.841 122.820 -0.241 0.000 1.978 252 A HA -0.151 4.170 4.320 0.001 0.000 0.220 252 A C 2.204 179.721 177.584 -0.111 0.000 1.170 252 A CA 1.797 53.707 52.037 -0.212 0.000 0.636 252 A CB -0.988 17.834 19.000 -0.296 0.000 0.810 252 A HN 0.470 nan 8.150 nan 0.000 0.448 253 G N -1.313 107.452 108.800 -0.059 0.000 3.042 253 G HA2 0.419 4.380 3.960 0.001 0.000 0.212 253 G HA3 0.419 4.380 3.960 0.001 0.000 0.212 253 G C 0.525 175.160 174.900 -0.441 0.000 1.166 253 G CA 0.559 45.612 45.100 -0.077 0.000 0.767 253 G HN 0.763 nan 8.290 nan 0.000 0.546 254 A N 0.234 122.810 122.820 -0.405 0.000 2.363 254 A HA 0.568 4.888 4.320 0.001 0.000 0.270 254 A C 1.361 178.717 177.584 -0.381 0.000 1.121 254 A CA -0.255 51.401 52.037 -0.635 0.000 0.800 254 A CB 0.992 19.837 19.000 -0.258 0.000 1.052 254 A HN 0.126 nan 8.150 nan 0.000 0.493 255 K N 1.436 121.602 120.400 -0.390 0.000 2.097 255 K HA 0.029 4.350 4.320 0.001 0.000 0.205 255 K C 0.013 176.676 176.600 0.104 0.000 1.050 255 K CA 1.975 58.200 56.287 -0.105 0.000 0.938 255 K CB -0.297 32.194 32.500 -0.016 0.000 0.718 255 K HN 0.820 nan 8.250 nan 0.000 0.442 256 F N -3.995 115.927 119.950 -0.046 0.000 2.773 256 F HA 0.610 5.138 4.527 0.001 0.000 0.314 256 F C -1.471 174.380 175.800 0.085 0.000 1.160 256 F CA -1.510 56.504 58.000 0.022 0.000 0.920 256 F CB 1.029 40.060 39.000 0.053 0.000 1.323 256 F HN -0.354 nan 8.300 nan 0.000 0.457 257 V N 1.523 121.620 119.914 0.304 0.000 2.925 257 V HA 0.754 4.875 4.120 0.001 0.000 0.311 257 V C -1.181 175.116 176.094 0.338 0.000 1.104 257 V CA -0.891 61.542 62.300 0.221 0.000 0.954 257 V CB 2.102 33.994 31.823 0.116 0.000 1.022 257 V HN 0.816 nan 8.190 nan 0.000 0.427 258 V N 2.931 123.025 119.914 0.299 0.000 2.540 258 V HA 0.859 4.980 4.120 0.001 0.000 0.302 258 V C -0.211 175.997 176.094 0.189 0.000 1.035 258 V CA -0.235 62.139 62.300 0.123 0.000 0.873 258 V CB 1.905 33.640 31.823 -0.148 0.000 0.992 258 V HN 1.089 nan 8.190 nan 0.000 0.428 259 S N 3.041 118.779 115.700 0.063 0.000 2.625 259 S HA 0.860 5.331 4.470 0.001 0.000 0.271 259 S C -0.668 173.885 174.600 -0.079 0.000 1.161 259 S CA -0.711 57.544 58.200 0.091 0.000 0.820 259 S CB 1.746 64.939 63.200 -0.011 0.000 1.137 259 S HN 1.047 nan 8.310 nan 0.000 0.470 260 V N -1.373 118.526 119.914 -0.026 0.000 3.234 260 V HA 0.627 4.748 4.120 0.001 0.000 0.317 260 V C -0.079 175.838 176.094 -0.296 0.000 1.081 260 V CA -0.797 61.394 62.300 -0.182 0.000 1.037 260 V CB 0.693 32.487 31.823 -0.047 0.000 1.148 260 V HN 0.967 nan 8.190 nan 0.000 0.453 261 D N 1.318 121.486 120.400 -0.387 0.000 2.346 261 D HA 0.400 5.041 4.640 0.001 0.000 0.267 261 D C -0.164 176.039 176.300 -0.162 0.000 1.320 261 D CA 0.894 54.702 54.000 -0.322 0.000 0.951 261 D CB -0.184 40.483 40.800 -0.222 0.000 1.079 261 D HN 0.986 nan 8.370 nan 0.000 0.509 262 T N 1.094 115.554 114.554 -0.157 0.000 2.821 262 T HA 0.521 4.872 4.350 0.001 0.000 0.306 262 T C 1.338 176.012 174.700 -0.044 0.000 1.313 262 T CA -0.153 61.900 62.100 -0.078 0.000 1.012 262 T CB 1.021 69.834 68.868 -0.092 0.000 1.298 262 T HN 0.211 nan 8.240 nan 0.000 0.502 263 G N 1.172 109.981 108.800 0.015 0.000 2.513 263 G HA2 -0.117 3.844 3.960 0.001 0.000 0.219 263 G HA3 -0.117 3.844 3.960 0.001 0.000 0.219 263 G C 1.418 176.318 174.900 -0.000 0.000 1.160 263 G CA 1.096 46.217 45.100 0.035 0.000 0.767 263 G HN 0.682 nan 8.290 nan 0.000 0.571 264 L N 0.848 122.051 121.223 -0.033 0.000 2.353 264 L HA -0.035 4.306 4.340 0.001 0.000 0.220 264 L C 2.985 179.816 176.870 -0.066 0.000 1.133 264 L CA 0.903 55.717 54.840 -0.043 0.000 0.798 264 L CB -0.214 41.814 42.059 -0.053 0.000 0.922 264 L HN 0.366 nan 8.230 nan 0.000 0.445 265 S N -1.078 114.551 115.700 -0.118 0.000 2.387 265 S HA -0.144 4.327 4.470 0.001 0.000 0.226 265 S C 2.006 176.506 174.600 -0.166 0.000 1.026 265 S CA 0.642 58.742 58.200 -0.166 0.000 0.972 265 S CB -0.153 62.889 63.200 -0.264 0.000 0.814 265 S HN 0.471 nan 8.310 nan 0.000 0.477 266 H N 0.566 119.627 119.070 -0.015 0.000 2.423 266 H HA 0.020 4.577 4.556 0.001 0.000 0.297 266 H C 2.067 177.343 175.328 -0.086 0.000 1.075 266 H CA 1.361 57.403 56.048 -0.010 0.000 1.342 266 H CB -0.471 29.245 29.762 -0.076 0.000 1.395 266 H HN 0.356 nan 8.280 nan 0.000 0.530 267 L N 0.712 121.941 121.223 0.010 0.000 2.056 267 L HA -0.101 4.240 4.340 0.001 0.000 0.207 267 L C 2.202 179.018 176.870 -0.090 0.000 1.078 267 L CA 1.637 56.457 54.840 -0.033 0.000 0.749 267 L CB -0.847 41.209 42.059 -0.005 0.000 0.901 267 L HN 0.054 nan 8.230 nan 0.000 0.433 268 T N 0.132 114.640 114.554 -0.077 0.000 2.684 268 T HA -0.214 4.137 4.350 0.001 0.000 0.267 268 T C 1.911 176.559 174.700 -0.086 0.000 1.036 268 T CA 1.547 63.600 62.100 -0.079 0.000 1.148 268 T CB -0.613 68.228 68.868 -0.045 0.000 0.863 268 T HN 0.542 nan 8.240 nan 0.000 0.436 269 A N 1.376 124.152 122.820 -0.073 0.000 1.902 269 A HA 0.162 4.482 4.320 0.001 0.000 0.217 269 A C 2.623 180.016 177.584 -0.318 0.000 1.181 269 A CA 1.789 53.786 52.037 -0.066 0.000 0.623 269 A CB -1.041 18.008 19.000 0.082 0.000 0.818 269 A HN 0.519 nan 8.150 nan 0.000 0.443 270 A N -0.649 121.817 122.820 -0.591 0.000 2.067 270 A HA 0.097 4.417 4.320 0.001 0.000 0.219 270 A C 1.830 179.192 177.584 -0.371 0.000 1.158 270 A CA 1.178 52.560 52.037 -1.093 0.000 0.661 270 A CB -0.440 18.163 19.000 -0.661 0.000 0.801 270 A HN 0.463 nan 8.150 nan 0.000 0.452 271 L N -0.808 120.298 121.223 -0.194 0.000 2.611 271 L HA 0.068 4.409 4.340 0.001 0.000 0.229 271 L C -0.214 176.635 176.870 -0.035 0.000 1.137 271 L CA -0.002 54.784 54.840 -0.090 0.000 0.901 271 L CB -0.222 41.737 42.059 -0.168 0.000 1.098 271 L HN 0.246 nan 8.230 nan 0.000 0.456 272 D N 0.137 120.525 120.400 -0.020 0.000 2.945 272 D HA -0.148 4.493 4.640 0.001 0.000 0.225 272 D C 0.057 176.367 176.300 0.017 0.000 1.158 272 D CA 0.740 54.761 54.000 0.036 0.000 0.805 272 D CB -0.602 40.239 40.800 0.069 0.000 1.098 272 D HN 0.154 nan 8.370 nan 0.000 0.426 273 R N -0.059 120.438 120.500 -0.006 0.000 2.349 273 R HA 0.453 4.793 4.340 0.001 0.000 0.299 273 R C -2.330 173.995 176.300 0.042 0.000 1.027 273 R CA -2.248 53.856 56.100 0.006 0.000 0.958 273 R CB -0.105 30.181 30.300 -0.023 0.000 1.047 273 R HN -0.033 nan 8.270 nan 0.000 0.468 274 P HA -0.005 nan 4.420 nan 0.000 0.262 274 P C -0.428 176.957 177.300 0.140 0.000 1.182 274 P CA 0.441 63.600 63.100 0.098 0.000 0.761 274 P CB 0.412 32.181 31.700 0.115 0.000 0.795 275 N N 3.213 121.982 118.700 0.114 0.000 2.425 275 N HA 0.365 5.106 4.740 0.001 0.000 0.289 275 N C -1.806 173.756 175.510 0.087 0.000 1.074 275 N CA -0.547 52.571 53.050 0.114 0.000 0.905 275 N CB 0.731 39.255 38.487 0.060 0.000 1.586 275 N HN -0.022 nan 8.380 nan 0.000 0.490 276 I N 2.250 122.863 120.570 0.072 0.000 2.306 276 I HA 0.295 4.466 4.170 0.001 0.000 0.288 276 I C 0.092 176.105 176.117 -0.172 0.000 1.036 276 I CA -0.136 61.140 61.300 -0.041 0.000 1.221 276 I CB 1.367 39.325 38.000 -0.071 0.000 1.385 276 I HN 0.394 nan 8.210 nan 0.000 0.472 277 T N 6.047 120.483 114.554 -0.197 0.000 2.795 277 T HA 0.497 4.848 4.350 0.001 0.000 0.282 277 T C -0.043 174.356 174.700 -0.502 0.000 0.980 277 T CA -0.603 61.292 62.100 -0.343 0.000 1.012 277 T CB 1.248 69.915 68.868 -0.335 0.000 0.936 277 T HN 0.370 nan 8.240 nan 0.000 0.457 278 V N 2.250 121.784 119.914 -0.634 0.000 2.407 278 V HA 0.660 4.781 4.120 0.001 0.000 0.278 278 V C -1.309 174.426 176.094 -0.599 0.000 1.037 278 V CA -0.841 61.079 62.300 -0.633 0.000 0.900 278 V CB -0.047 31.248 31.823 -0.881 0.000 0.983 278 V HN 0.728 nan 8.190 nan 0.000 0.459 279 Y N 3.593 123.731 120.300 -0.270 0.000 2.446 279 Y HA 0.862 5.412 4.550 0.001 0.000 0.338 279 Y C 0.977 176.797 175.900 -0.132 0.000 1.055 279 Y CA 0.218 58.220 58.100 -0.163 0.000 1.101 279 Y CB 2.566 40.955 38.460 -0.118 0.000 1.221 279 Y HN 0.852 nan 8.280 nan 0.000 0.460 280 G N 0.821 109.667 108.800 0.076 0.000 2.543 280 G HA2 0.141 4.102 3.960 0.001 0.000 0.202 280 G HA3 0.141 4.102 3.960 0.001 0.000 0.202 280 G C -1.670 173.270 174.900 0.067 0.000 1.897 280 G CA -0.404 44.725 45.100 0.049 0.000 0.726 280 G HN 0.432 nan 8.290 nan 0.000 0.804 281 P HA 0.080 nan 4.420 nan 0.000 0.222 281 P C 0.729 178.068 177.300 0.066 0.000 1.147 281 P CA 1.317 64.452 63.100 0.059 0.000 0.790 281 P CB -0.083 31.653 31.700 0.059 0.000 0.780 282 T N -2.905 111.709 114.554 0.102 0.000 2.902 282 T HA 0.371 4.722 4.350 0.001 0.000 0.283 282 T C -0.490 174.267 174.700 0.095 0.000 1.009 282 T CA -0.902 61.267 62.100 0.114 0.000 1.051 282 T CB 1.266 70.232 68.868 0.163 0.000 0.999 282 T HN -0.236 nan 8.240 nan 0.000 0.474 283 D N 3.204 123.608 120.400 0.007 0.000 2.313 283 D HA 0.283 4.924 4.640 0.001 0.000 0.239 283 D C -1.125 175.035 176.300 -0.232 0.000 1.142 283 D CA -2.560 51.378 54.000 -0.103 0.000 0.847 283 D CB 1.719 42.480 40.800 -0.065 0.000 1.082 283 D HN 0.258 nan 8.370 nan 0.000 0.480 284 P HA -0.079 nan 4.420 nan 0.000 0.220 284 P C 1.267 178.408 177.300 -0.266 0.000 1.148 284 P CA 0.696 63.361 63.100 -0.725 0.000 0.803 284 P CB 0.259 31.253 31.700 -1.176 0.000 0.782 285 G N -0.013 108.674 108.800 -0.188 0.000 2.443 285 G HA2 -0.133 3.828 3.960 0.001 0.000 0.219 285 G HA3 -0.133 3.828 3.960 0.001 0.000 0.219 285 G C 1.593 176.456 174.900 -0.062 0.000 1.131 285 G CA 0.357 45.403 45.100 -0.089 0.000 0.775 285 G HN 0.254 nan 8.290 nan 0.000 0.547 286 L N -0.395 120.784 121.223 -0.073 0.000 2.316 286 L HA 0.258 4.598 4.340 0.001 0.000 0.207 286 L C 1.623 178.456 176.870 -0.062 0.000 1.070 286 L CA 0.401 55.205 54.840 -0.060 0.000 0.820 286 L CB 0.154 42.188 42.059 -0.042 0.000 0.992 286 L HN 0.305 nan 8.230 nan 0.000 0.466 287 I N -2.964 117.598 120.570 -0.013 0.000 3.817 287 I HA 0.426 4.596 4.170 0.001 0.000 0.325 287 I C 0.737 176.994 176.117 0.233 0.000 1.550 287 I CA -0.718 60.629 61.300 0.077 0.000 1.100 287 I CB -0.439 37.635 38.000 0.123 0.000 1.216 287 I HN -0.110 nan 8.210 nan 0.000 0.481 288 G N 0.530 109.425 108.800 0.157 0.000 2.651 288 G HA2 0.515 4.476 3.960 0.001 0.000 0.260 288 G HA3 0.515 4.476 3.960 0.001 0.000 0.260 288 G C 0.234 175.444 174.900 0.516 0.000 1.216 288 G CA -0.109 45.151 45.100 0.268 0.000 0.913 288 G HN 0.494 nan 8.290 nan 0.000 0.535 289 G N -1.943 107.122 108.800 0.441 0.000 2.572 289 G HA2 0.444 4.405 3.960 0.001 0.000 0.261 289 G HA3 0.444 4.405 3.960 0.001 0.000 0.261 289 G C -1.407 173.687 174.900 0.324 0.000 1.197 289 G CA -0.424 44.964 45.100 0.480 0.000 0.870 289 G HN 0.596 nan 8.290 nan 0.000 0.548 290 Y N -0.225 120.147 120.300 0.119 0.000 2.350 290 Y HA 0.531 5.081 4.550 0.001 0.000 0.338 290 Y C 0.696 176.670 175.900 0.123 0.000 0.961 290 Y CA 0.225 58.237 58.100 -0.148 0.000 1.100 290 Y CB 1.996 40.136 38.460 -0.533 0.000 1.179 290 Y HN 0.794 nan 8.280 nan 0.000 0.454 291 G N 4.222 112.905 108.800 -0.195 0.000 4.378 291 G HA2 -0.049 3.912 3.960 0.001 0.000 0.214 291 G HA3 -0.049 3.912 3.960 0.001 0.000 0.214 291 G C 0.513 175.373 174.900 -0.068 0.000 0.740 291 G CA 0.239 45.350 45.100 0.020 0.000 0.826 291 G HN 0.756 nan 8.290 nan 0.000 0.549 292 K N -0.053 120.261 120.400 -0.145 0.000 3.695 292 K HA -0.293 4.028 4.320 0.001 0.000 0.416 292 K C 0.859 177.435 176.600 -0.039 0.000 0.459 292 K CA 2.358 58.585 56.287 -0.100 0.000 1.825 292 K CB -1.689 30.760 32.500 -0.086 0.000 0.891 292 K HN 0.571 nan 8.250 nan 0.000 0.469 293 N N 1.118 119.815 118.700 -0.006 0.000 2.238 293 N HA 0.049 4.789 4.740 0.001 0.000 0.222 293 N C -0.675 174.857 175.510 0.037 0.000 1.133 293 N CA -0.099 52.959 53.050 0.014 0.000 0.854 293 N CB 0.580 39.080 38.487 0.022 0.000 1.041 293 N HN 0.207 nan 8.380 nan 0.000 0.510 294 Q N 0.982 120.804 119.800 0.035 0.000 2.322 294 Q HA 0.345 4.685 4.340 0.001 0.000 0.256 294 Q C -0.357 175.690 176.000 0.078 0.000 0.960 294 Q CA 0.214 56.054 55.803 0.061 0.000 0.934 294 Q CB 1.487 30.267 28.738 0.069 0.000 1.200 294 Q HN 0.362 nan 8.270 nan 0.000 0.435 295 M N 1.618 121.287 119.600 0.116 0.000 2.404 295 M HA 0.453 4.933 4.480 0.001 0.000 0.338 295 M C -0.323 176.069 176.300 0.154 0.000 1.150 295 M CA -0.898 54.520 55.300 0.197 0.000 1.016 295 M CB 1.932 34.743 32.600 0.352 0.000 1.672 295 M HN 0.106 nan 8.290 nan 0.000 0.448 296 V N 1.858 121.877 119.914 0.175 0.000 2.370 296 V HA 0.317 4.438 4.120 0.001 0.000 0.283 296 V C -0.877 175.144 176.094 -0.121 0.000 1.023 296 V CA -0.701 61.650 62.300 0.084 0.000 0.857 296 V CB 1.495 33.335 31.823 0.028 0.000 0.985 296 V HN 1.003 nan 8.190 nan 0.000 0.443 297 C N 7.656 126.751 119.300 -0.342 0.000 2.291 297 C HA 0.593 5.054 4.460 0.001 0.000 0.322 297 C C 0.367 175.204 174.990 -0.255 0.000 1.205 297 C CA -0.920 57.719 59.018 -0.633 0.000 1.495 297 C CB -0.260 26.797 27.740 -1.138 0.000 2.127 297 C HN 0.956 nan 8.230 nan 0.000 0.452 298 R N 4.392 124.809 120.500 -0.139 0.000 2.265 298 R HA 0.588 4.928 4.340 0.001 0.000 0.314 298 R C 0.321 176.563 176.300 -0.097 0.000 1.053 298 R CA -0.060 55.998 56.100 -0.070 0.000 0.931 298 R CB 1.008 31.283 30.300 -0.041 0.000 1.024 298 R HN 0.839 nan 8.270 nan 0.000 0.457 299 A N 5.184 127.951 122.820 -0.088 0.000 2.388 299 A HA 0.334 4.655 4.320 0.001 0.000 0.257 299 A C -2.084 175.479 177.584 -0.036 0.000 1.095 299 A CA -1.533 50.453 52.037 -0.083 0.000 0.791 299 A CB -0.004 18.958 19.000 -0.064 0.000 1.029 299 A HN 0.439 nan 8.150 nan 0.000 0.489 300 P HA 0.244 nan 4.420 nan 0.000 0.268 300 P C 0.982 178.284 177.300 0.003 0.000 1.204 300 P CA 1.738 64.832 63.100 -0.008 0.000 0.768 300 P CB 0.637 32.334 31.700 -0.004 0.000 0.842 301 G N 3.318 112.121 108.800 0.005 0.000 2.187 301 G HA2 -0.346 3.615 3.960 0.001 0.000 0.261 301 G HA3 -0.346 3.615 3.960 0.001 0.000 0.261 301 G C 0.531 175.440 174.900 0.015 0.000 1.000 301 G CA 0.279 45.385 45.100 0.011 0.000 0.718 301 G HN 0.636 nan 8.290 nan 0.000 0.519 302 N N -0.859 117.848 118.700 0.011 0.000 2.708 302 N HA -0.181 4.559 4.740 0.001 0.000 0.251 302 N C 0.067 175.596 175.510 0.031 0.000 1.123 302 N CA 1.957 55.018 53.050 0.019 0.000 0.739 302 N CB -0.926 37.573 38.487 0.020 0.000 1.113 302 N HN 0.989 nan 8.380 nan 0.000 0.561 303 E N 0.301 120.520 120.200 0.032 0.000 2.102 303 E HA 0.290 4.641 4.350 0.001 0.000 0.263 303 E C 1.067 177.707 176.600 0.067 0.000 0.894 303 E CA -0.424 56.008 56.400 0.053 0.000 0.746 303 E CB 0.575 30.307 29.700 0.054 0.000 1.129 303 E HN 0.144 nan 8.360 nan 0.000 0.416 304 L N 2.842 124.121 121.223 0.094 0.000 2.265 304 L HA -0.182 4.159 4.340 0.001 0.000 0.215 304 L C 2.284 179.316 176.870 0.270 0.000 1.117 304 L CA 1.315 56.246 54.840 0.152 0.000 0.782 304 L CB -0.304 41.869 42.059 0.190 0.000 0.914 304 L HN 0.547 nan 8.230 nan 0.000 0.441 305 S N -1.064 114.768 115.700 0.219 0.000 2.442 305 S HA -0.219 4.252 4.470 0.001 0.000 0.236 305 S C 1.747 176.483 174.600 0.226 0.000 1.007 305 S CA 0.788 59.147 58.200 0.265 0.000 0.965 305 S CB -0.251 63.048 63.200 0.164 0.000 0.773 305 S HN 0.543 nan 8.310 nan 0.000 0.504 306 Q N -0.030 119.840 119.800 0.118 0.000 2.432 306 Q HA 0.283 4.624 4.340 0.001 0.000 0.205 306 Q C -0.133 175.863 176.000 -0.007 0.000 0.945 306 Q CA -0.073 55.761 55.803 0.053 0.000 0.924 306 Q CB -0.069 28.691 28.738 0.037 0.000 1.016 306 Q HN 0.469 nan 8.270 nan 0.000 0.503 307 L N 2.483 123.708 121.223 0.002 0.000 2.325 307 L HA 0.116 4.457 4.340 0.001 0.000 0.284 307 L C 0.154 176.973 176.870 -0.084 0.000 1.089 307 L CA 0.159 54.978 54.840 -0.034 0.000 0.836 307 L CB 0.689 42.681 42.059 -0.110 0.000 1.184 307 L HN -0.009 nan 8.230 nan 0.000 0.444 308 T N 1.896 116.388 114.554 -0.103 0.000 2.913 308 T HA 0.535 4.885 4.350 0.001 0.000 0.287 308 T C 1.251 176.009 174.700 0.097 0.000 1.008 308 T CA -0.228 61.796 62.100 -0.126 0.000 1.067 308 T CB 1.399 70.239 68.868 -0.046 0.000 0.996 308 T HN 0.706 nan 8.240 nan 0.000 0.513 309 A N 1.917 124.812 122.820 0.126 0.000 2.015 309 A HA -0.054 4.267 4.320 0.001 0.000 0.219 309 A C 2.272 179.953 177.584 0.162 0.000 1.163 309 A CA 1.553 53.746 52.037 0.261 0.000 0.646 309 A CB -1.208 17.878 19.000 0.144 0.000 0.806 309 A HN 0.881 nan 8.150 nan 0.000 0.448 310 N N 0.235 118.993 118.700 0.097 0.000 2.120 310 N HA -0.069 4.672 4.740 0.001 0.000 0.188 310 N C 1.785 177.332 175.510 0.062 0.000 1.024 310 N CA 1.644 54.739 53.050 0.074 0.000 0.852 310 N CB -0.324 38.195 38.487 0.053 0.000 1.003 310 N HN 0.378 nan 8.380 nan 0.000 0.424 311 A N -0.249 122.599 122.820 0.045 0.000 1.933 311 A HA -0.072 4.248 4.320 0.001 0.000 0.218 311 A C 2.338 179.948 177.584 0.043 0.000 1.175 311 A CA 1.375 53.433 52.037 0.034 0.000 0.628 311 A CB -0.773 18.227 19.000 -0.001 0.000 0.814 311 A HN 0.160 nan 8.150 nan 0.000 0.444 312 V N 0.143 120.053 119.914 -0.007 0.000 2.427 312 V HA -0.226 3.895 4.120 0.001 0.000 0.248 312 V C 2.521 178.647 176.094 0.054 0.000 1.051 312 V CA 2.284 64.537 62.300 -0.079 0.000 1.048 312 V CB -0.567 31.088 31.823 -0.279 0.000 0.666 312 V HN 0.690 nan 8.190 nan 0.000 0.456 313 K N -0.123 120.326 120.400 0.082 0.000 2.057 313 K HA -0.199 4.122 4.320 0.001 0.000 0.206 313 K C 2.228 178.864 176.600 0.061 0.000 1.050 313 K CA 1.508 57.846 56.287 0.086 0.000 0.935 313 K CB -0.118 32.441 32.500 0.099 0.000 0.715 313 K HN 0.508 nan 8.250 nan 0.000 0.439 314 Q N -0.458 119.377 119.800 0.060 0.000 2.135 314 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 314 Q C 1.945 177.956 176.000 0.018 0.000 0.981 314 Q CA 1.720 57.540 55.803 0.029 0.000 0.856 314 Q CB -0.187 28.569 28.738 0.029 0.000 0.902 314 Q HN 0.340 nan 8.270 nan 0.000 0.425 315 F N 1.071 120.977 119.950 -0.074 0.000 2.113 315 F HA -0.176 4.352 4.527 0.001 0.000 0.297 315 F C 1.938 177.675 175.800 -0.106 0.000 1.103 315 F CA 1.194 59.139 58.000 -0.092 0.000 1.248 315 F CB -0.026 38.904 39.000 -0.117 0.000 0.999 315 F HN -0.064 nan 8.300 nan 0.000 0.475 316 I N 0.374 121.034 120.570 0.151 0.000 2.264 316 I HA -0.300 3.871 4.170 0.001 0.000 0.248 316 I C 2.172 178.206 176.117 -0.138 0.000 1.111 316 I CA 1.709 63.000 61.300 -0.015 0.000 1.382 316 I CB -0.573 37.372 38.000 -0.091 0.000 1.060 316 I HN 0.266 nan 8.210 nan 0.000 0.418 317 E N 0.731 120.868 120.200 -0.104 0.000 2.106 317 E HA -0.241 4.110 4.350 0.001 0.000 0.192 317 E C 1.833 178.349 176.600 -0.141 0.000 0.984 317 E CA 1.364 57.699 56.400 -0.108 0.000 0.806 317 E CB -0.102 29.560 29.700 -0.064 0.000 0.750 317 E HN 0.642 nan 8.360 nan 0.000 0.458 318 E N 0.119 120.206 120.200 -0.190 0.000 2.489 318 E HA -0.010 4.340 4.350 0.001 0.000 0.193 318 E C 1.030 177.466 176.600 -0.273 0.000 1.057 318 E CA 0.296 56.567 56.400 -0.214 0.000 0.866 318 E CB 0.170 29.735 29.700 -0.224 0.000 0.916 318 E HN 0.044 nan 8.360 nan 0.000 0.500 319 N N 0.173 118.685 118.700 -0.313 0.000 2.197 319 N HA 0.190 4.931 4.740 0.001 0.000 0.228 319 N C 0.936 176.336 175.510 -0.184 0.000 1.212 319 N CA 0.505 53.381 53.050 -0.290 0.000 0.883 319 N CB 1.150 39.384 38.487 -0.421 0.000 1.107 319 N HN 0.225 nan 8.380 nan 0.000 0.519 320 A N 1.641 124.360 122.820 -0.169 0.000 1.940 320 A HA -0.198 4.123 4.320 0.001 0.000 0.219 320 A C 2.102 179.622 177.584 -0.105 0.000 1.176 320 A CA 1.503 53.454 52.037 -0.145 0.000 0.631 320 A CB -0.335 18.589 19.000 -0.127 0.000 0.814 320 A HN 0.380 nan 8.150 nan 0.000 0.446 321 E N 0.931 121.073 120.200 -0.095 0.000 2.130 321 E HA -0.274 4.077 4.350 0.001 0.000 0.196 321 E C 1.695 178.258 176.600 -0.060 0.000 0.998 321 E CA 1.930 58.287 56.400 -0.071 0.000 0.806 321 E CB -0.406 29.252 29.700 -0.070 0.000 0.738 321 E HN 0.675 nan 8.360 nan 0.000 0.459 322 K N 0.758 121.116 120.400 -0.069 0.000 2.025 322 K HA 0.037 4.358 4.320 0.001 0.000 0.207 322 K C 1.554 178.135 176.600 -0.031 0.000 1.049 322 K CA 0.893 57.151 56.287 -0.047 0.000 0.933 322 K CB -0.227 32.245 32.500 -0.047 0.000 0.714 322 K HN 0.212 nan 8.250 nan 0.000 0.438 323 A N 0.000 122.793 122.820 -0.045 0.000 2.254 323 A HA 0.000 4.321 4.320 0.001 0.000 0.244 323 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 323 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486