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 1ndt_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADADSLPHTK VTLVAPPQVH PHEQATASGP KVTEFTMTIE EKKMVIDDSG DATA SEQUENCE TTLQAMTFNG SMPGPTLVVH EGDYVQLTLV NPATNAMPHN VDFHGATGAL DATA SEQUENCE GGAKLTNVNP GEQATLRFKA DRSGTFVYHC APSGMVPWHV VSGMSGTLMV DATA SEQUENCE LPRDGLKDPA GAPLHYDRAY TIGEFDLYIP KGPDGKYKDY ATLAESYGDT DATA SEQUENCE VQVMRTLTPS HIVFNGKVGA LTGANALTAS VGETVLLIHS QANRDTRPHL DATA SEQUENCE IGGHGDWVWE TGKFANPPQR DLETWFIRGG SAGAALYTFK QPGVYAYLNH DATA SEQUENCE NLIEAFELGA AGHISVEGKW NDDLMKQIKA PAPIPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.083 52.037 0.076 0.000 0.836 1 A CB 0.000 19.055 19.000 0.092 0.000 0.831 2 D N 1.347 121.748 120.400 0.002 0.000 2.346 2 D HA 0.516 5.156 4.640 0.001 0.000 0.260 2 D C 1.365 177.573 176.300 -0.154 0.000 1.252 2 D CA 0.664 54.631 54.000 -0.056 0.000 0.895 2 D CB 1.262 42.038 40.800 -0.038 0.000 1.097 2 D HN 0.379 nan 8.370 nan 0.000 0.489 3 A N 4.450 127.039 122.820 -0.385 0.000 1.986 3 A HA -0.220 4.100 4.320 0.001 0.000 0.220 3 A C 1.780 179.211 177.584 -0.255 0.000 1.171 3 A CA 1.374 53.033 52.037 -0.629 0.000 0.640 3 A CB -0.248 17.945 19.000 -1.345 0.000 0.811 3 A HN 0.663 nan 8.150 nan 0.000 0.451 4 D N -0.422 119.889 120.400 -0.148 0.000 2.309 4 D HA -0.038 4.603 4.640 0.001 0.000 0.212 4 D C 1.336 177.625 176.300 -0.018 0.000 0.968 4 D CA 1.287 55.261 54.000 -0.043 0.000 0.882 4 D CB 0.041 40.809 40.800 -0.053 0.000 0.918 4 D HN 0.409 nan 8.370 nan 0.000 0.503 5 S N -0.441 115.241 115.700 -0.030 0.000 2.539 5 S HA 0.181 4.651 4.470 0.001 0.000 0.221 5 S C 0.921 175.525 174.600 0.006 0.000 0.987 5 S CA -0.330 57.860 58.200 -0.017 0.000 0.929 5 S CB 1.054 64.241 63.200 -0.023 0.000 0.832 5 S HN 0.122 nan 8.310 nan 0.000 0.492 6 L N 2.424 123.658 121.223 0.019 0.000 2.456 6 L HA 0.356 4.696 4.340 0.001 0.000 0.257 6 L C -2.359 174.588 176.870 0.127 0.000 1.162 6 L CA -2.308 52.551 54.840 0.033 0.000 0.808 6 L CB -0.028 42.016 42.059 -0.026 0.000 1.136 6 L HN -0.067 nan 8.230 nan 0.000 0.466 7 P HA 0.113 nan 4.420 nan 0.000 0.271 7 P C -1.161 176.228 177.300 0.148 0.000 1.216 7 P CA 0.106 63.271 63.100 0.109 0.000 0.776 7 P CB 0.346 32.067 31.700 0.034 0.000 0.881 8 H N 0.162 119.194 119.070 -0.063 0.000 2.457 8 H HA 0.516 5.072 4.556 0.001 0.000 0.335 8 H C -0.131 175.147 175.328 -0.083 0.000 1.115 8 H CA -0.479 55.523 56.048 -0.077 0.000 1.219 8 H CB 1.907 31.620 29.762 -0.081 0.000 1.471 8 H HN 0.298 nan 8.280 nan 0.000 0.491 9 T N 2.423 116.958 114.554 -0.032 0.000 2.933 9 T HA 0.154 4.504 4.350 0.001 0.000 0.305 9 T C -0.980 173.622 174.700 -0.162 0.000 1.092 9 T CA -0.952 61.102 62.100 -0.078 0.000 1.008 9 T CB 1.514 70.332 68.868 -0.083 0.000 1.102 9 T HN 0.362 nan 8.240 nan 0.000 0.469 10 K N 3.453 123.761 120.400 -0.152 0.000 2.159 10 K HA 0.651 4.971 4.320 0.001 0.000 0.266 10 K C -1.114 175.331 176.600 -0.257 0.000 0.975 10 K CA -0.509 55.651 56.287 -0.212 0.000 0.865 10 K CB 1.480 33.905 32.500 -0.124 0.000 1.087 10 K HN 0.508 nan 8.250 nan 0.000 0.446 11 V N 2.570 122.241 119.914 -0.405 0.000 2.628 11 V HA 0.336 4.456 4.120 0.001 0.000 0.306 11 V C -0.194 175.767 176.094 -0.222 0.000 1.045 11 V CA -0.748 61.322 62.300 -0.383 0.000 0.905 11 V CB 2.138 33.549 31.823 -0.687 0.000 0.997 11 V HN 0.766 nan 8.190 nan 0.000 0.436 12 T N 6.051 120.532 114.554 -0.122 0.000 2.744 12 T HA 0.550 4.900 4.350 0.001 0.000 0.291 12 T C -0.099 174.618 174.700 0.029 0.000 0.957 12 T CA -0.170 61.917 62.100 -0.022 0.000 1.002 12 T CB 0.449 69.319 68.868 0.003 0.000 0.919 12 T HN 0.318 nan 8.240 nan 0.000 0.468 13 L N 3.541 124.820 121.223 0.094 0.000 2.439 13 L HA 0.645 4.985 4.340 0.001 0.000 0.261 13 L C 0.475 177.437 176.870 0.152 0.000 1.153 13 L CA -0.759 54.179 54.840 0.162 0.000 0.808 13 L CB 0.842 43.008 42.059 0.178 0.000 1.126 13 L HN 0.420 nan 8.230 nan 0.000 0.460 14 V N -0.703 119.322 119.914 0.185 0.000 3.046 14 V HA 0.870 4.990 4.120 0.001 0.000 0.316 14 V C -0.045 176.128 176.094 0.132 0.000 1.104 14 V CA -0.931 61.457 62.300 0.146 0.000 1.006 14 V CB 1.620 33.532 31.823 0.148 0.000 1.058 14 V HN 0.815 nan 8.190 nan 0.000 0.440 15 A N 2.937 125.821 122.820 0.106 0.000 2.340 15 A HA 0.813 5.133 4.320 0.001 0.000 0.268 15 A C -2.394 175.247 177.584 0.095 0.000 1.100 15 A CA -1.581 50.512 52.037 0.094 0.000 0.803 15 A CB -0.269 18.775 19.000 0.073 0.000 1.043 15 A HN 0.837 nan 8.150 nan 0.000 0.488 16 P HA 0.133 nan 4.420 nan 0.000 0.269 16 P C -1.978 175.366 177.300 0.072 0.000 1.209 16 P CA -0.779 62.370 63.100 0.081 0.000 0.776 16 P CB 0.186 31.927 31.700 0.069 0.000 0.876 17 P HA 0.033 nan 4.420 nan 0.000 0.257 17 P C -0.156 177.264 177.300 0.199 0.000 1.281 17 P CA 0.456 63.613 63.100 0.096 0.000 0.826 17 P CB 0.484 32.198 31.700 0.024 0.000 1.237 18 Q N 0.189 120.096 119.800 0.179 0.000 2.382 18 Q HA 0.337 4.677 4.340 0.001 0.000 0.229 18 Q C 0.014 176.084 176.000 0.117 0.000 1.006 18 Q CA -0.353 55.553 55.803 0.171 0.000 0.916 18 Q CB 0.999 29.822 28.738 0.142 0.000 1.235 18 Q HN -0.085 nan 8.270 nan 0.000 0.512 19 V N 1.130 121.095 119.914 0.086 0.000 2.656 19 V HA 0.165 4.285 4.120 0.001 0.000 0.307 19 V C 0.124 176.273 176.094 0.092 0.000 1.051 19 V CA -0.976 61.353 62.300 0.049 0.000 0.893 19 V CB 1.563 33.380 31.823 -0.009 0.000 0.999 19 V HN 0.870 nan 8.190 nan 0.000 0.426 20 H N 3.309 122.473 119.070 0.157 0.000 2.948 20 H HA 0.145 4.701 4.556 0.001 0.000 0.351 20 H C -2.590 172.896 175.328 0.264 0.000 1.079 20 H CA -1.462 54.692 56.048 0.176 0.000 1.407 20 H CB 0.238 30.105 29.762 0.175 0.000 1.373 20 H HN 0.325 nan 8.280 nan 0.000 0.605 21 P HA 0.028 nan 4.420 nan 0.000 0.265 21 P C -0.350 177.168 177.300 0.364 0.000 1.193 21 P CA 0.803 64.044 63.100 0.236 0.000 0.765 21 P CB 0.316 32.108 31.700 0.154 0.000 0.823 22 H N -0.373 118.766 119.070 0.114 0.000 3.003 22 H HA 0.407 4.964 4.556 0.001 0.000 0.327 22 H C -1.218 174.165 175.328 0.092 0.000 1.353 22 H CA -0.893 55.239 56.048 0.139 0.000 1.142 22 H CB 0.912 30.743 29.762 0.115 0.000 1.864 22 H HN 0.320 nan 8.280 nan 0.000 0.529 23 E N 0.754 121.071 120.200 0.195 0.000 2.283 23 E HA 0.153 4.504 4.350 0.001 0.000 0.271 23 E C 0.297 177.041 176.600 0.241 0.000 1.031 23 E CA -0.497 55.962 56.400 0.098 0.000 0.868 23 E CB 2.384 32.125 29.700 0.069 0.000 1.094 23 E HN 0.530 nan 8.360 nan 0.000 0.401 24 Q N 0.812 120.652 119.800 0.068 0.000 1.865 24 Q HA 0.162 4.502 4.340 0.001 0.000 0.268 24 Q C 0.245 176.352 176.000 0.178 0.000 0.961 24 Q CA 0.114 55.969 55.803 0.087 0.000 0.870 24 Q CB -0.127 28.500 28.738 -0.185 0.000 0.929 24 Q HN 0.604 nan 8.270 nan 0.000 0.450 25 A N 0.785 123.640 122.820 0.058 0.000 2.498 25 A HA 0.291 4.611 4.320 0.001 0.000 0.239 25 A C -0.049 177.516 177.584 -0.031 0.000 1.068 25 A CA 0.577 52.629 52.037 0.025 0.000 0.766 25 A CB 0.398 19.395 19.000 -0.005 0.000 1.003 25 A HN 0.285 nan 8.150 nan 0.000 0.497 26 T N 0.018 114.510 114.554 -0.102 0.000 2.900 26 T HA 0.551 4.901 4.350 0.001 0.000 0.303 26 T C 0.463 175.090 174.700 -0.121 0.000 1.142 26 T CA 0.252 62.253 62.100 -0.164 0.000 1.007 26 T CB 1.504 70.152 68.868 -0.368 0.000 1.156 26 T HN 1.311 nan 8.240 nan 0.000 0.490 27 A N 2.226 124.989 122.820 -0.095 0.000 2.267 27 A HA 0.479 4.799 4.320 0.001 0.000 0.213 27 A C 1.145 178.688 177.584 -0.069 0.000 1.192 27 A CA -0.013 51.983 52.037 -0.068 0.000 0.851 27 A CB -0.119 18.852 19.000 -0.050 0.000 0.881 27 A HN 0.671 nan 8.150 nan 0.000 0.494 28 S N 0.263 115.907 115.700 -0.092 0.000 2.573 28 S HA 0.413 4.884 4.470 0.001 0.000 0.277 28 S C 0.896 175.459 174.600 -0.062 0.000 1.346 28 S CA 0.131 58.285 58.200 -0.076 0.000 1.034 28 S CB 0.905 64.049 63.200 -0.094 0.000 0.879 28 S HN 0.608 nan 8.310 nan 0.000 0.528 29 G N 1.611 110.389 108.800 -0.036 0.000 2.557 29 G HA2 0.522 4.483 3.960 0.001 0.000 0.292 29 G HA3 0.522 4.483 3.960 0.001 0.000 0.292 29 G C -2.790 172.105 174.900 -0.008 0.000 1.237 29 G CA -1.442 43.648 45.100 -0.018 0.000 0.978 29 G HN 0.444 nan 8.290 nan 0.000 0.498 30 P HA 0.174 nan 4.420 nan 0.000 0.267 30 P C -0.520 176.800 177.300 0.034 0.000 1.200 30 P CA 0.301 63.422 63.100 0.036 0.000 0.772 30 P CB 0.662 32.405 31.700 0.073 0.000 0.855 31 K N -0.044 120.374 120.400 0.031 0.000 2.469 31 K HA 0.605 4.925 4.320 0.001 0.000 0.268 31 K C -1.246 175.328 176.600 -0.044 0.000 1.027 31 K CA -1.215 55.065 56.287 -0.012 0.000 0.893 31 K CB 0.865 33.342 32.500 -0.038 0.000 1.460 31 K HN -0.007 nan 8.250 nan 0.000 0.449 32 V N 1.801 121.587 119.914 -0.214 0.000 2.348 32 V HA 0.206 4.327 4.120 0.001 0.000 0.270 32 V C -0.570 175.344 176.094 -0.300 0.000 1.037 32 V CA -0.331 61.751 62.300 -0.363 0.000 0.872 32 V CB 0.988 32.254 31.823 -0.929 0.000 1.002 32 V HN 0.738 nan 8.190 nan 0.000 0.464 33 T N 5.463 119.886 114.554 -0.218 0.000 2.749 33 T HA 0.370 4.721 4.350 0.001 0.000 0.287 33 T C -0.133 174.340 174.700 -0.379 0.000 0.970 33 T CA -0.449 61.476 62.100 -0.292 0.000 0.980 33 T CB 0.635 69.371 68.868 -0.219 0.000 0.924 33 T HN 0.706 nan 8.240 nan 0.000 0.456 34 E N 2.579 122.524 120.200 -0.424 0.000 2.197 34 E HA 0.529 4.880 4.350 0.001 0.000 0.281 34 E C -0.939 175.361 176.600 -0.500 0.000 0.995 34 E CA -0.447 55.765 56.400 -0.312 0.000 0.808 34 E CB 1.033 30.641 29.700 -0.154 0.000 1.093 34 E HN 0.448 nan 8.360 nan 0.000 0.394 35 F N 0.244 120.145 119.950 -0.082 0.000 2.603 35 F HA 0.457 4.985 4.527 0.001 0.000 0.317 35 F C 0.120 175.897 175.800 -0.038 0.000 1.066 35 F CA -0.774 57.184 58.000 -0.070 0.000 0.941 35 F CB 2.359 41.311 39.000 -0.079 0.000 1.291 35 F HN 0.155 nan 8.300 nan 0.000 0.472 36 T N 2.777 117.442 114.554 0.186 0.000 2.861 36 T HA 0.694 5.045 4.350 0.001 0.000 0.287 36 T C -0.664 174.101 174.700 0.108 0.000 1.003 36 T CA -0.663 61.507 62.100 0.116 0.000 0.977 36 T CB 1.425 70.337 68.868 0.073 0.000 0.996 36 T HN 0.400 nan 8.240 nan 0.000 0.448 37 M N 1.818 121.473 119.600 0.091 0.000 2.518 37 M HA 0.476 4.957 4.480 0.001 0.000 0.300 37 M C -0.784 175.585 176.300 0.115 0.000 1.175 37 M CA -0.750 54.610 55.300 0.100 0.000 0.890 37 M CB 2.800 35.448 32.600 0.081 0.000 1.710 37 M HN 0.472 nan 8.290 nan 0.000 0.453 38 T N 2.633 117.252 114.554 0.108 0.000 2.807 38 T HA 0.605 4.955 4.350 0.001 0.000 0.279 38 T C -0.211 174.521 174.700 0.053 0.000 0.993 38 T CA -0.538 61.607 62.100 0.076 0.000 0.970 38 T CB 1.058 69.955 68.868 0.049 0.000 0.950 38 T HN 0.415 nan 8.240 nan 0.000 0.441 39 I N 2.633 123.197 120.570 -0.009 0.000 2.575 39 I HA 0.277 4.448 4.170 0.001 0.000 0.285 39 I C 0.696 176.723 176.117 -0.150 0.000 1.085 39 I CA -0.005 61.196 61.300 -0.165 0.000 1.403 39 I CB 0.662 38.468 38.000 -0.323 0.000 1.409 39 I HN 0.587 nan 8.210 nan 0.000 0.557 40 E N 5.786 125.869 120.200 -0.194 0.000 2.265 40 E HA 0.281 4.631 4.350 0.001 0.000 0.262 40 E C -1.297 175.196 176.600 -0.178 0.000 0.889 40 E CA -0.634 55.683 56.400 -0.138 0.000 0.789 40 E CB 1.090 30.740 29.700 -0.084 0.000 1.221 40 E HN 0.521 nan 8.360 nan 0.000 0.414 41 E N 4.805 124.919 120.200 -0.145 0.000 2.194 41 E HA 0.243 4.593 4.350 0.001 0.000 0.284 41 E C -0.585 175.960 176.600 -0.092 0.000 1.035 41 E CA -0.249 56.070 56.400 -0.136 0.000 0.836 41 E CB 1.034 30.678 29.700 -0.092 0.000 1.070 41 E HN 0.357 nan 8.360 nan 0.000 0.401 42 K N 1.884 122.225 120.400 -0.099 0.000 2.562 42 K HA 0.353 4.673 4.320 0.001 0.000 0.267 42 K C -1.190 175.372 176.600 -0.063 0.000 0.938 42 K CA -1.081 55.166 56.287 -0.067 0.000 0.840 42 K CB 1.696 34.157 32.500 -0.064 0.000 1.390 42 K HN 0.169 nan 8.250 nan 0.000 0.428 43 K N 3.643 124.022 120.400 -0.036 0.000 2.322 43 K HA 0.250 4.571 4.320 0.001 0.000 0.283 43 K C -0.402 176.173 176.600 -0.043 0.000 1.042 43 K CA -0.237 56.035 56.287 -0.025 0.000 0.958 43 K CB 0.519 33.019 32.500 0.000 0.000 0.984 43 K HN 0.710 nan 8.250 nan 0.000 0.473 44 M N 1.419 120.984 119.600 -0.057 0.000 2.593 44 M HA 0.364 4.844 4.480 0.001 0.000 0.290 44 M C -0.955 175.299 176.300 -0.076 0.000 1.244 44 M CA -1.323 53.936 55.300 -0.068 0.000 0.857 44 M CB 1.713 34.260 32.600 -0.088 0.000 1.738 44 M HN 0.048 nan 8.290 nan 0.000 0.461 45 V N 2.721 122.592 119.914 -0.071 0.000 2.432 45 V HA 0.211 4.331 4.120 0.001 0.000 0.271 45 V C 0.898 176.929 176.094 -0.105 0.000 1.046 45 V CA -0.306 61.947 62.300 -0.078 0.000 0.945 45 V CB 0.676 32.467 31.823 -0.053 0.000 0.992 45 V HN 0.906 nan 8.190 nan 0.000 0.471 46 I N 0.463 120.941 120.570 -0.153 0.000 4.018 46 I HA 0.458 4.628 4.170 0.001 0.000 0.337 46 I C 0.257 176.279 176.117 -0.158 0.000 1.327 46 I CA -0.065 61.125 61.300 -0.183 0.000 1.100 46 I CB 0.356 38.180 38.000 -0.293 0.000 1.025 46 I HN 0.670 nan 8.210 nan 0.000 0.396 47 D N -0.324 120.006 120.400 -0.117 0.000 2.759 47 D HA 0.078 4.719 4.640 0.001 0.000 0.321 47 D C -0.181 176.103 176.300 -0.028 0.000 1.267 47 D CA -0.222 53.742 54.000 -0.059 0.000 0.933 47 D CB 0.299 41.081 40.800 -0.030 0.000 1.431 47 D HN 0.068 nan 8.370 nan 0.000 0.504 48 D N -1.058 119.341 120.400 -0.002 0.000 2.340 48 D HA 0.014 4.654 4.640 0.001 0.000 0.220 48 D C 0.391 176.700 176.300 0.015 0.000 1.039 48 D CA 0.048 54.050 54.000 0.004 0.000 0.866 48 D CB -0.088 40.717 40.800 0.008 0.000 0.913 48 D HN 0.183 nan 8.370 nan 0.000 0.523 49 S N -0.457 115.260 115.700 0.027 0.000 2.556 49 S HA 0.394 4.864 4.470 0.001 0.000 0.216 49 S C 1.666 176.285 174.600 0.032 0.000 0.970 49 S CA 0.114 58.339 58.200 0.041 0.000 0.912 49 S CB 0.780 64.029 63.200 0.080 0.000 0.790 49 S HN 0.575 nan 8.310 nan 0.000 0.504 50 G N 1.838 110.644 108.800 0.009 0.000 2.157 50 G HA2 -0.247 3.713 3.960 0.001 0.000 0.239 50 G HA3 -0.247 3.713 3.960 0.001 0.000 0.239 50 G C 0.123 175.018 174.900 -0.008 0.000 0.982 50 G CA 0.029 45.129 45.100 0.000 0.000 0.650 50 G HN 0.458 nan 8.290 nan 0.000 0.527 51 T N 2.293 116.835 114.554 -0.019 0.000 2.902 51 T HA 0.462 4.813 4.350 0.001 0.000 0.301 51 T C 0.916 175.548 174.700 -0.113 0.000 1.012 51 T CA 1.002 63.064 62.100 -0.064 0.000 1.151 51 T CB 1.101 69.854 68.868 -0.192 0.000 0.946 51 T HN 0.973 nan 8.240 nan 0.000 0.542 52 T N 0.994 115.503 114.554 -0.075 0.000 2.950 52 T HA 0.731 5.081 4.350 0.001 0.000 0.288 52 T C -0.720 173.945 174.700 -0.058 0.000 1.035 52 T CA -1.115 60.946 62.100 -0.064 0.000 1.028 52 T CB 1.451 70.310 68.868 -0.016 0.000 1.109 52 T HN 0.397 nan 8.240 nan 0.000 0.514 53 L N 0.820 122.011 121.223 -0.052 0.000 2.410 53 L HA 0.472 4.812 4.340 0.001 0.000 0.270 53 L C -0.707 176.165 176.870 0.004 0.000 0.983 53 L CA -0.538 54.287 54.840 -0.024 0.000 0.822 53 L CB 2.252 44.255 42.059 -0.094 0.000 1.285 53 L HN 0.594 nan 8.230 nan 0.000 0.409 54 Q N 4.198 124.035 119.800 0.062 0.000 2.452 54 Q HA 0.487 4.828 4.340 0.001 0.000 0.230 54 Q C -0.368 175.606 176.000 -0.044 0.000 1.180 54 Q CA -0.001 55.826 55.803 0.041 0.000 0.914 54 Q CB 1.025 29.829 28.738 0.111 0.000 1.408 54 Q HN 0.754 nan 8.270 nan 0.000 0.520 55 A N 3.413 126.173 122.820 -0.100 0.000 2.282 55 A HA 0.796 5.117 4.320 0.001 0.000 0.319 55 A C -0.136 177.309 177.584 -0.230 0.000 1.121 55 A CA -0.481 51.451 52.037 -0.176 0.000 0.836 55 A CB 0.850 19.740 19.000 -0.182 0.000 1.146 55 A HN 0.684 nan 8.150 nan 0.000 0.494 56 M N 1.869 121.287 119.600 -0.302 0.000 2.259 56 M HA 0.429 4.909 4.480 0.001 0.000 0.304 56 M C -0.325 175.756 176.300 -0.364 0.000 1.019 56 M CA -0.344 54.737 55.300 -0.364 0.000 0.922 56 M CB 2.296 34.609 32.600 -0.478 0.000 1.600 56 M HN 0.894 nan 8.290 nan 0.000 0.433 57 T N -0.962 113.370 114.554 -0.369 0.000 2.887 57 T HA 0.752 5.102 4.350 0.001 0.000 0.292 57 T C -1.000 173.475 174.700 -0.375 0.000 1.087 57 T CA -0.687 61.232 62.100 -0.302 0.000 1.009 57 T CB 1.465 70.234 68.868 -0.165 0.000 1.203 57 T HN 0.296 nan 8.240 nan 0.000 0.518 58 F N 1.834 121.754 119.950 -0.049 0.000 2.385 58 F HA 0.495 5.022 4.527 0.001 0.000 0.360 58 F C 0.986 176.790 175.800 0.007 0.000 1.122 58 F CA -0.625 57.373 58.000 -0.003 0.000 1.090 58 F CB 0.737 39.799 39.000 0.104 0.000 1.150 58 F HN 0.728 nan 8.300 nan 0.000 0.472 59 N N 2.183 120.979 118.700 0.161 0.000 2.741 59 N HA -0.206 4.535 4.740 0.001 0.000 0.251 59 N C 1.088 176.631 175.510 0.055 0.000 1.112 59 N CA 1.369 54.480 53.050 0.103 0.000 0.750 59 N CB -1.147 37.416 38.487 0.127 0.000 1.119 59 N HN 1.086 nan 8.380 nan 0.000 0.561 60 G N -2.674 106.134 108.800 0.012 0.000 2.205 60 G HA2 -0.300 3.660 3.960 0.001 0.000 0.261 60 G HA3 -0.300 3.660 3.960 0.001 0.000 0.261 60 G C 0.111 174.999 174.900 -0.021 0.000 0.980 60 G CA 1.048 46.138 45.100 -0.017 0.000 0.632 60 G HN 1.377 nan 8.290 nan 0.000 0.533 61 S N -0.722 114.982 115.700 0.006 0.000 2.648 61 S HA 0.865 5.335 4.470 0.001 0.000 0.305 61 S C -0.404 174.172 174.600 -0.040 0.000 1.094 61 S CA -0.810 57.386 58.200 -0.006 0.000 0.983 61 S CB 2.272 65.494 63.200 0.037 0.000 1.101 61 S HN 0.346 nan 8.310 nan 0.000 0.514 62 M N 2.621 122.164 119.600 -0.093 0.000 2.190 62 M HA 0.445 4.925 4.480 0.001 0.000 0.312 62 M C -2.553 173.776 176.300 0.047 0.000 0.990 62 M CA -2.059 53.119 55.300 -0.203 0.000 0.927 62 M CB 2.582 34.815 32.600 -0.612 0.000 1.571 62 M HN 0.554 nan 8.290 nan 0.000 0.427 63 P HA 0.211 nan 4.420 nan 0.000 0.277 63 P C 0.014 177.415 177.300 0.168 0.000 1.276 63 P CA -0.196 63.096 63.100 0.320 0.000 0.788 63 P CB 0.456 32.301 31.700 0.241 0.000 1.114 64 G N 0.129 109.047 108.800 0.197 0.000 2.667 64 G HA2 0.310 4.270 3.960 0.001 0.000 0.250 64 G HA3 0.310 4.270 3.960 0.001 0.000 0.250 64 G C -2.268 172.743 174.900 0.186 0.000 1.212 64 G CA -0.967 44.284 45.100 0.251 0.000 0.874 64 G HN 0.425 nan 8.290 nan 0.000 0.561 65 P HA 0.136 nan 4.420 nan 0.000 0.272 65 P C -0.036 177.367 177.300 0.172 0.000 1.223 65 P CA -0.042 63.153 63.100 0.159 0.000 0.784 65 P CB 0.595 32.386 31.700 0.151 0.000 0.923 66 T N 2.979 117.606 114.554 0.122 0.000 2.832 66 T HA 0.313 4.663 4.350 0.001 0.000 0.296 66 T C 0.253 175.009 174.700 0.093 0.000 0.968 66 T CA -0.185 61.970 62.100 0.091 0.000 1.107 66 T CB -0.114 68.761 68.868 0.013 0.000 0.916 66 T HN 0.161 nan 8.240 nan 0.000 0.517 67 L N 3.588 124.831 121.223 0.032 0.000 2.295 67 L HA 0.644 4.984 4.340 0.001 0.000 0.285 67 L C -0.448 176.448 176.870 0.044 0.000 1.035 67 L CA -1.079 53.711 54.840 -0.084 0.000 0.806 67 L CB 1.350 43.033 42.059 -0.626 0.000 1.214 67 L HN 0.299 nan 8.230 nan 0.000 0.426 68 V N 4.025 124.120 119.914 0.301 0.000 2.487 68 V HA 0.611 4.732 4.120 0.001 0.000 0.298 68 V C 0.120 176.322 176.094 0.180 0.000 1.028 68 V CA -0.543 61.771 62.300 0.024 0.000 0.860 68 V CB 2.050 33.607 31.823 -0.443 0.000 0.991 68 V HN 0.644 nan 8.190 nan 0.000 0.427 69 V N 1.915 121.850 119.914 0.036 0.000 3.105 69 V HA 0.744 4.864 4.120 0.001 0.000 0.311 69 V C -1.147 174.872 176.094 -0.125 0.000 1.287 69 V CA -0.913 61.426 62.300 0.065 0.000 1.066 69 V CB 2.326 34.193 31.823 0.074 0.000 1.105 69 V HN 0.818 nan 8.190 nan 0.000 0.462 70 H N -0.430 118.665 119.070 0.041 0.000 2.569 70 H HA 0.548 5.104 4.556 0.001 0.000 0.357 70 H C -0.331 175.001 175.328 0.006 0.000 1.153 70 H CA -0.332 55.737 56.048 0.034 0.000 1.193 70 H CB 1.565 31.345 29.762 0.029 0.000 1.602 70 H HN 0.918 nan 8.280 nan 0.000 0.523 71 E N 1.058 121.326 120.200 0.114 0.000 2.558 71 E HA 0.066 4.416 4.350 0.001 0.000 0.255 71 E C 0.590 177.203 176.600 0.021 0.000 0.968 71 E CA 1.201 57.634 56.400 0.054 0.000 0.939 71 E CB 0.017 29.758 29.700 0.069 0.000 0.921 71 E HN 0.968 nan 8.360 nan 0.000 0.477 72 G N 3.997 112.765 108.800 -0.053 0.000 2.213 72 G HA2 -0.213 3.747 3.960 0.001 0.000 0.236 72 G HA3 -0.213 3.747 3.960 0.001 0.000 0.236 72 G C 0.026 174.839 174.900 -0.144 0.000 0.991 72 G CA 0.112 45.155 45.100 -0.096 0.000 0.629 72 G HN 0.621 nan 8.290 nan 0.000 0.517 73 D N -0.266 120.072 120.400 -0.103 0.000 2.371 73 D HA 0.537 5.178 4.640 0.001 0.000 0.242 73 D C 0.047 176.187 176.300 -0.266 0.000 1.218 73 D CA 0.279 54.232 54.000 -0.078 0.000 0.945 73 D CB 0.321 41.111 40.800 -0.017 0.000 1.137 73 D HN 0.193 nan 8.370 nan 0.000 0.464 74 Y N -0.582 119.609 120.300 -0.183 0.000 2.387 74 Y HA 0.371 4.921 4.550 0.001 0.000 0.336 74 Y C 0.185 175.866 175.900 -0.365 0.000 1.067 74 Y CA -0.850 57.084 58.100 -0.277 0.000 1.114 74 Y CB 1.488 39.803 38.460 -0.243 0.000 1.208 74 Y HN -0.073 nan 8.280 nan 0.000 0.458 75 V N 3.614 123.227 119.914 -0.502 0.000 2.394 75 V HA 0.311 4.432 4.120 0.001 0.000 0.282 75 V C -0.494 175.363 176.094 -0.394 0.000 1.031 75 V CA -0.768 61.214 62.300 -0.530 0.000 0.881 75 V CB 1.361 32.544 31.823 -1.067 0.000 0.982 75 V HN 0.724 nan 8.190 nan 0.000 0.451 76 Q N 4.226 123.926 119.800 -0.166 0.000 2.357 76 Q HA 0.648 4.989 4.340 0.001 0.000 0.266 76 Q C -1.447 174.559 176.000 0.010 0.000 1.021 76 Q CA -0.603 55.146 55.803 -0.090 0.000 0.784 76 Q CB 1.734 30.422 28.738 -0.083 0.000 1.243 76 Q HN 0.715 nan 8.270 nan 0.000 0.465 77 L N 3.086 124.329 121.223 0.033 0.000 2.341 77 L HA 0.605 4.946 4.340 0.001 0.000 0.278 77 L C -1.099 175.827 176.870 0.094 0.000 1.005 77 L CA 0.038 54.938 54.840 0.099 0.000 0.818 77 L CB 2.430 44.560 42.059 0.118 0.000 1.259 77 L HN 0.517 nan 8.230 nan 0.000 0.418 78 T N 6.109 120.718 114.554 0.091 0.000 2.743 78 T HA 0.459 4.809 4.350 0.001 0.000 0.292 78 T C -0.685 174.069 174.700 0.089 0.000 0.972 78 T CA -0.078 62.069 62.100 0.080 0.000 0.967 78 T CB 0.610 69.515 68.868 0.062 0.000 0.926 78 T HN 0.467 nan 8.240 nan 0.000 0.459 79 L N 6.113 127.395 121.223 0.098 0.000 2.272 79 L HA 0.597 4.937 4.340 0.001 0.000 0.289 79 L C -0.800 176.130 176.870 0.101 0.000 1.032 79 L CA -0.335 54.573 54.840 0.114 0.000 0.810 79 L CB 0.956 43.098 42.059 0.140 0.000 1.205 79 L HN 0.375 nan 8.230 nan 0.000 0.422 80 V N 4.966 124.936 119.914 0.094 0.000 2.384 80 V HA 0.429 4.549 4.120 0.001 0.000 0.287 80 V C -0.245 175.890 176.094 0.069 0.000 1.020 80 V CA -0.702 61.642 62.300 0.073 0.000 0.850 80 V CB 1.431 33.289 31.823 0.059 0.000 0.987 80 V HN 0.756 nan 8.190 nan 0.000 0.436 81 N N 6.926 125.670 118.700 0.072 0.000 2.609 81 N HA 0.413 5.154 4.740 0.001 0.000 0.234 81 N C -2.770 172.775 175.510 0.057 0.000 1.001 81 N CA -2.068 51.028 53.050 0.076 0.000 0.926 81 N CB 1.559 40.120 38.487 0.123 0.000 1.130 81 N HN 0.278 nan 8.380 nan 0.000 0.510 82 P HA 0.059 nan 4.420 nan 0.000 0.269 82 P C 0.036 177.355 177.300 0.032 0.000 1.217 82 P CA -0.068 63.050 63.100 0.030 0.000 0.783 82 P CB 0.661 32.372 31.700 0.018 0.000 0.898 83 A N 1.474 124.310 122.820 0.026 0.000 2.206 83 A HA -0.059 4.262 4.320 0.001 0.000 0.211 83 A C 1.611 179.207 177.584 0.020 0.000 1.158 83 A CA 1.400 53.452 52.037 0.024 0.000 0.761 83 A CB -1.455 17.557 19.000 0.020 0.000 0.801 83 A HN 0.616 nan 8.150 nan 0.000 0.473 84 T N -1.694 112.870 114.554 0.017 0.000 3.113 84 T HA -0.004 4.346 4.350 0.001 0.000 0.263 84 T C 0.687 175.396 174.700 0.015 0.000 1.143 84 T CA 0.208 62.316 62.100 0.013 0.000 1.090 84 T CB -0.384 68.489 68.868 0.007 0.000 0.922 84 T HN 0.301 nan 8.240 nan 0.000 0.521 85 N N 0.890 119.604 118.700 0.024 0.000 2.463 85 N HA 0.603 5.343 4.740 0.001 0.000 0.270 85 N C 0.899 176.431 175.510 0.037 0.000 1.205 85 N CA 0.099 53.170 53.050 0.036 0.000 0.974 85 N CB 1.391 39.921 38.487 0.071 0.000 1.197 85 N HN 0.272 nan 8.380 nan 0.000 0.504 86 A N 0.133 122.975 122.820 0.036 0.000 2.167 86 A HA 0.247 4.567 4.320 0.001 0.000 0.208 86 A C 0.333 177.920 177.584 0.005 0.000 1.198 86 A CA 0.527 52.578 52.037 0.022 0.000 0.863 86 A CB 0.215 19.229 19.000 0.023 0.000 0.904 86 A HN 0.480 nan 8.150 nan 0.000 0.484 87 M N 0.165 119.758 119.600 -0.011 0.000 2.724 87 M HA 0.441 4.922 4.480 0.001 0.000 0.310 87 M C -2.981 173.173 176.300 -0.243 0.000 1.217 87 M CA -2.732 52.494 55.300 -0.123 0.000 0.894 87 M CB 0.950 33.432 32.600 -0.197 0.000 1.719 87 M HN -0.138 nan 8.290 nan 0.000 0.479 88 P HA 0.366 nan 4.420 nan 0.000 0.282 88 P C -1.121 175.907 177.300 -0.454 0.000 1.249 88 P CA 0.151 63.118 63.100 -0.220 0.000 0.806 88 P CB 1.084 32.712 31.700 -0.120 0.000 0.984 89 H N 1.100 120.190 119.070 0.034 0.000 2.931 89 H HA 0.497 5.054 4.556 0.001 0.000 0.331 89 H C 0.081 175.429 175.328 0.034 0.000 1.273 89 H CA -0.225 55.842 56.048 0.032 0.000 1.171 89 H CB 2.279 32.056 29.762 0.026 0.000 1.898 89 H HN 0.567 nan 8.280 nan 0.000 0.562 90 N N -0.977 117.844 118.700 0.202 0.000 3.387 90 N HA 0.352 5.093 4.740 0.001 0.000 0.294 90 N C -1.904 173.724 175.510 0.196 0.000 1.519 90 N CA -0.681 52.461 53.050 0.153 0.000 0.875 90 N CB 1.725 40.259 38.487 0.078 0.000 1.657 90 N HN 0.373 nan 8.380 nan 0.000 0.527 91 V N -0.375 119.602 119.914 0.105 0.000 2.733 91 V HA 0.527 4.647 4.120 0.001 0.000 0.306 91 V C -1.839 174.177 176.094 -0.129 0.000 1.084 91 V CA -0.542 61.754 62.300 -0.007 0.000 0.905 91 V CB 1.728 33.469 31.823 -0.137 0.000 1.010 91 V HN 0.920 nan 8.190 nan 0.000 0.424 92 D N 5.667 125.901 120.400 -0.275 0.000 2.414 92 D HA 0.371 5.012 4.640 0.001 0.000 0.232 92 D C -1.079 174.976 176.300 -0.409 0.000 1.070 92 D CA -0.175 53.650 54.000 -0.292 0.000 0.839 92 D CB 0.977 41.551 40.800 -0.377 0.000 1.079 92 D HN 0.283 nan 8.370 nan 0.000 0.521 93 F N 2.908 122.734 119.950 -0.207 0.000 2.404 93 F HA 0.248 4.775 4.527 0.001 0.000 0.358 93 F C 1.898 177.624 175.800 -0.125 0.000 1.120 93 F CA -0.424 57.455 58.000 -0.202 0.000 1.144 93 F CB 1.071 39.783 39.000 -0.480 0.000 1.133 93 F HN 0.514 nan 8.300 nan 0.000 0.495 94 H N 2.027 121.108 119.070 0.018 0.000 2.491 94 H HA -0.077 4.480 4.556 0.001 0.000 0.290 94 H C 2.022 177.269 175.328 -0.136 0.000 1.050 94 H CA 0.500 56.571 56.048 0.038 0.000 1.309 94 H CB 0.324 30.207 29.762 0.202 0.000 1.392 94 H HN 0.900 nan 8.280 nan 0.000 0.554 95 G N 0.126 108.766 108.800 -0.267 0.000 2.848 95 G HA2 0.220 4.180 3.960 0.001 0.000 0.208 95 G HA3 0.220 4.180 3.960 0.001 0.000 0.208 95 G C 0.401 174.930 174.900 -0.619 0.000 1.152 95 G CA 0.387 44.877 45.100 -1.017 0.000 0.789 95 G HN 0.346 nan 8.290 nan 0.000 0.531 96 A N -0.657 121.819 122.820 -0.573 0.000 2.299 96 A HA 0.779 5.099 4.320 0.001 0.000 0.332 96 A C -0.267 177.127 177.584 -0.316 0.000 1.131 96 A CA -0.384 51.262 52.037 -0.653 0.000 0.844 96 A CB 1.243 19.436 19.000 -1.345 0.000 1.251 96 A HN 0.036 nan 8.150 nan 0.000 0.486 97 T N 0.723 115.154 114.554 -0.204 0.000 2.770 97 T HA 0.662 5.013 4.350 0.001 0.000 0.283 97 T C 0.182 174.838 174.700 -0.074 0.000 0.988 97 T CA 0.719 62.754 62.100 -0.108 0.000 0.957 97 T CB 0.860 69.691 68.868 -0.061 0.000 0.930 97 T HN 2.215 nan 8.240 nan 0.000 0.443 98 G N 2.053 110.819 108.800 -0.057 0.000 2.663 98 G HA2 0.370 4.330 3.960 0.001 0.000 0.686 98 G HA3 0.370 4.330 3.960 0.001 0.000 0.686 98 G C 0.217 175.098 174.900 -0.031 0.000 1.246 98 G CA -0.375 44.706 45.100 -0.032 0.000 0.795 98 G HN 1.845 nan 8.290 nan 0.000 0.627 99 A N -0.233 122.579 122.820 -0.013 0.000 2.560 99 A HA 0.103 4.423 4.320 0.001 0.000 0.299 99 A C 1.427 179.006 177.584 -0.009 0.000 1.484 99 A CA 1.611 53.646 52.037 -0.004 0.000 0.749 99 A CB -1.857 17.147 19.000 0.007 0.000 1.072 99 A HN 2.565 nan 8.150 nan 0.000 0.426 100 L N -3.498 117.717 121.223 -0.013 0.000 3.678 100 L HA -0.272 4.068 4.340 0.001 0.000 0.425 100 L C 1.621 178.475 176.870 -0.028 0.000 1.240 100 L CA 0.824 55.656 54.840 -0.013 0.000 0.876 100 L CB -2.014 40.046 42.059 0.001 0.000 1.766 100 L HN 2.351 nan 8.230 nan 0.000 0.917 101 G N -1.563 107.206 108.800 -0.051 0.000 2.168 101 G HA2 -0.002 3.959 3.960 0.001 0.000 0.263 101 G HA3 -0.002 3.959 3.960 0.001 0.000 0.263 101 G C 1.151 176.013 174.900 -0.063 0.000 0.977 101 G CA 0.720 45.771 45.100 -0.081 0.000 0.659 101 G HN 1.901 nan 8.290 nan 0.000 0.533 102 G N -1.537 107.248 108.800 -0.025 0.000 2.195 102 G HA2 0.157 4.118 3.960 0.001 0.000 0.224 102 G HA3 0.157 4.118 3.960 0.001 0.000 0.224 102 G C 1.528 176.453 174.900 0.042 0.000 0.990 102 G CA 1.179 46.299 45.100 0.033 0.000 0.639 102 G HN 1.976 nan 8.290 nan 0.000 0.514 103 A N 0.312 123.140 122.820 0.012 0.000 1.969 103 A HA 0.180 4.500 4.320 0.001 0.000 0.218 103 A C 1.981 179.579 177.584 0.024 0.000 1.169 103 A CA 2.369 54.415 52.037 0.015 0.000 0.635 103 A CB -0.352 18.646 19.000 -0.003 0.000 0.810 103 A HN 0.513 nan 8.150 nan 0.000 0.445 104 K N -0.521 119.891 120.400 0.020 0.000 2.283 104 K HA 0.070 4.391 4.320 0.001 0.000 0.202 104 K C 1.159 177.776 176.600 0.028 0.000 1.048 104 K CA 0.887 57.186 56.287 0.020 0.000 0.948 104 K CB -0.180 32.329 32.500 0.015 0.000 0.742 104 K HN 0.522 nan 8.250 nan 0.000 0.458 105 L N -0.391 120.856 121.223 0.039 0.000 2.640 105 L HA 0.118 4.458 4.340 0.001 0.000 0.230 105 L C 0.806 177.712 176.870 0.059 0.000 1.123 105 L CA 0.309 55.177 54.840 0.048 0.000 0.900 105 L CB 0.565 42.656 42.059 0.055 0.000 1.146 105 L HN 0.146 nan 8.230 nan 0.000 0.484 106 T N -4.979 109.614 114.554 0.065 0.000 3.252 106 T HA 0.211 4.561 4.350 0.001 0.000 0.286 106 T C 0.485 175.229 174.700 0.074 0.000 1.013 106 T CA -0.503 61.645 62.100 0.080 0.000 0.914 106 T CB -0.291 68.640 68.868 0.106 0.000 1.131 106 T HN -0.045 nan 8.240 nan 0.000 0.529 107 N N 3.290 122.022 118.700 0.053 0.000 2.400 107 N HA 0.248 4.988 4.740 0.001 0.000 0.267 107 N C -0.149 175.389 175.510 0.046 0.000 1.208 107 N CA 0.117 53.191 53.050 0.041 0.000 0.951 107 N CB 1.305 39.805 38.487 0.021 0.000 1.227 107 N HN 0.522 nan 8.380 nan 0.000 0.488 108 V N 0.616 120.567 119.914 0.063 0.000 2.417 108 V HA 0.492 4.612 4.120 0.001 0.000 0.291 108 V C 0.251 176.377 176.094 0.054 0.000 1.024 108 V CA -1.223 61.115 62.300 0.065 0.000 0.861 108 V CB 1.638 33.514 31.823 0.088 0.000 0.985 108 V HN 0.302 nan 8.190 nan 0.000 0.436 109 N N 3.910 122.632 118.700 0.036 0.000 2.445 109 N HA 0.452 5.193 4.740 0.001 0.000 0.264 109 N C -2.745 172.792 175.510 0.045 0.000 1.227 109 N CA -1.715 51.350 53.050 0.026 0.000 0.963 109 N CB 0.718 39.213 38.487 0.013 0.000 1.188 109 N HN 0.441 nan 8.380 nan 0.000 0.491 110 P HA 0.036 nan 4.420 nan 0.000 0.261 110 P C 0.649 177.972 177.300 0.037 0.000 1.183 110 P CA 0.971 64.100 63.100 0.049 0.000 0.761 110 P CB 0.162 31.884 31.700 0.037 0.000 0.785 111 G N 1.784 110.607 108.800 0.038 0.000 2.175 111 G HA2 -0.199 3.761 3.960 0.001 0.000 0.244 111 G HA3 -0.199 3.761 3.960 0.001 0.000 0.244 111 G C -0.058 174.861 174.900 0.032 0.000 0.982 111 G CA -0.292 44.826 45.100 0.030 0.000 0.641 111 G HN 0.535 nan 8.290 nan 0.000 0.527 112 E N -0.242 119.983 120.200 0.040 0.000 2.320 112 E HA 0.671 5.021 4.350 0.001 0.000 0.264 112 E C 0.033 176.663 176.600 0.051 0.000 0.923 112 E CA -0.766 55.659 56.400 0.041 0.000 0.796 112 E CB 1.397 31.121 29.700 0.040 0.000 1.262 112 E HN 0.535 nan 8.360 nan 0.000 0.428 113 Q N -0.196 119.633 119.800 0.048 0.000 2.501 113 Q HA 0.854 5.194 4.340 0.001 0.000 0.288 113 Q C -1.753 174.280 176.000 0.054 0.000 1.051 113 Q CA -1.203 54.634 55.803 0.056 0.000 0.788 113 Q CB 2.259 31.028 28.738 0.051 0.000 1.469 113 Q HN 0.482 nan 8.270 nan 0.000 0.416 114 A N 0.626 123.485 122.820 0.064 0.000 2.606 114 A HA 0.798 5.118 4.320 0.001 0.000 0.293 114 A C -1.269 176.357 177.584 0.069 0.000 1.082 114 A CA -0.607 51.467 52.037 0.062 0.000 0.685 114 A CB 2.357 21.397 19.000 0.067 0.000 1.284 114 A HN 0.608 nan 8.150 nan 0.000 0.408 115 T N 1.444 116.037 114.554 0.063 0.000 2.881 115 T HA 0.556 4.907 4.350 0.001 0.000 0.291 115 T C -1.063 173.679 174.700 0.070 0.000 0.990 115 T CA -0.200 61.939 62.100 0.065 0.000 0.976 115 T CB 0.975 69.872 68.868 0.049 0.000 0.970 115 T HN 0.798 nan 8.240 nan 0.000 0.438 116 L N 2.948 124.224 121.223 0.088 0.000 2.333 116 L HA 0.820 5.160 4.340 0.001 0.000 0.269 116 L C -0.399 176.520 176.870 0.082 0.000 1.010 116 L CA -0.692 54.211 54.840 0.105 0.000 0.818 116 L CB 1.649 43.807 42.059 0.165 0.000 1.306 116 L HN 0.611 nan 8.230 nan 0.000 0.430 117 R N 3.472 124.024 120.500 0.087 0.000 2.628 117 R HA 0.709 5.049 4.340 0.001 0.000 0.288 117 R C -1.964 174.423 176.300 0.146 0.000 0.980 117 R CA -0.552 55.571 56.100 0.038 0.000 0.891 117 R CB 1.465 31.773 30.300 0.014 0.000 1.188 117 R HN 0.656 nan 8.270 nan 0.000 0.450 118 F N 0.444 120.391 119.950 -0.006 0.000 2.619 118 F HA 0.468 4.995 4.527 0.001 0.000 0.308 118 F C -1.390 174.357 175.800 -0.089 0.000 1.097 118 F CA -1.211 56.766 58.000 -0.038 0.000 0.953 118 F CB 1.330 40.245 39.000 -0.142 0.000 1.287 118 F HN 0.328 nan 8.300 nan 0.000 0.446 119 K N 2.242 122.635 120.400 -0.011 0.000 2.339 119 K HA 0.664 4.985 4.320 0.001 0.000 0.286 119 K C -0.431 176.044 176.600 -0.209 0.000 1.050 119 K CA -0.325 55.673 56.287 -0.481 0.000 0.956 119 K CB 1.087 33.303 32.500 -0.474 0.000 0.990 119 K HN 0.931 nan 8.250 nan 0.000 0.475 120 A N 4.782 127.406 122.820 -0.327 0.000 2.910 120 A HA 0.092 4.412 4.320 0.001 0.000 0.316 120 A C 0.111 177.614 177.584 -0.135 0.000 1.493 120 A CA -0.559 51.389 52.037 -0.148 0.000 1.150 120 A CB -0.199 18.698 19.000 -0.171 0.000 1.159 120 A HN 0.884 nan 8.150 nan 0.000 0.526 121 D N 0.737 121.071 120.400 -0.109 0.000 2.339 121 D HA 0.019 4.659 4.640 0.001 0.000 0.217 121 D C 0.360 176.653 176.300 -0.012 0.000 1.050 121 D CA 0.263 54.219 54.000 -0.073 0.000 0.856 121 D CB 0.195 40.952 40.800 -0.073 0.000 0.922 121 D HN 0.471 nan 8.370 nan 0.000 0.518 122 R N 0.384 120.891 120.500 0.011 0.000 2.532 122 R HA 0.387 4.727 4.340 0.001 0.000 0.297 122 R C -0.483 175.961 176.300 0.240 0.000 0.984 122 R CA -0.585 55.585 56.100 0.118 0.000 0.884 122 R CB 2.012 32.405 30.300 0.154 0.000 1.182 122 R HN 0.069 nan 8.270 nan 0.000 0.442 123 S N 1.183 117.000 115.700 0.196 0.000 2.584 123 S HA 0.838 5.309 4.470 0.001 0.000 0.273 123 S C 0.448 175.072 174.600 0.040 0.000 1.311 123 S CA 0.151 58.467 58.200 0.193 0.000 1.034 123 S CB 1.678 64.985 63.200 0.178 0.000 0.939 123 S HN 0.900 nan 8.310 nan 0.000 0.513 124 G N 1.016 109.726 108.800 -0.150 0.000 2.369 124 G HA2 0.345 4.306 3.960 0.001 0.000 0.307 124 G HA3 0.345 4.306 3.960 0.001 0.000 0.307 124 G C -0.670 173.789 174.900 -0.735 0.000 1.327 124 G CA -0.390 44.120 45.100 -0.983 0.000 0.963 124 G HN 1.467 nan 8.290 nan 0.000 0.590 125 T N -1.275 112.738 114.554 -0.903 0.000 2.767 125 T HA 0.744 5.094 4.350 0.001 0.000 0.288 125 T C -0.757 173.642 174.700 -0.501 0.000 0.963 125 T CA -0.398 61.439 62.100 -0.438 0.000 1.019 125 T CB 0.929 69.615 68.868 -0.303 0.000 0.923 125 T HN 0.621 nan 8.240 nan 0.000 0.468 126 F N 1.256 121.172 119.950 -0.056 0.000 2.563 126 F HA 0.567 5.094 4.527 0.001 0.000 0.316 126 F C 0.069 175.858 175.800 -0.018 0.000 1.076 126 F CA -1.391 56.615 58.000 0.010 0.000 0.921 126 F CB 1.851 40.901 39.000 0.083 0.000 1.209 126 F HN 0.355 nan 8.300 nan 0.000 0.462 127 V N 2.479 122.441 119.914 0.081 0.000 2.775 127 V HA 0.144 4.264 4.120 0.001 0.000 0.299 127 V C -0.748 175.222 176.094 -0.207 0.000 1.062 127 V CA -0.318 61.875 62.300 -0.179 0.000 1.063 127 V CB 0.798 32.409 31.823 -0.353 0.000 0.994 127 V HN 0.642 nan 8.190 nan 0.000 0.483 128 Y N 2.631 122.782 120.300 -0.248 0.000 2.485 128 Y HA 0.869 5.419 4.550 0.001 0.000 0.345 128 Y C -0.506 175.229 175.900 -0.275 0.000 0.998 128 Y CA -1.422 56.397 58.100 -0.468 0.000 1.059 128 Y CB 1.286 39.256 38.460 -0.818 0.000 1.234 128 Y HN 0.860 nan 8.280 nan 0.000 0.461 129 H N 0.213 119.237 119.070 -0.077 0.000 2.990 129 H HA 0.545 5.102 4.556 0.001 0.000 0.336 129 H C -1.349 174.121 175.328 0.238 0.000 1.306 129 H CA -1.530 54.592 56.048 0.124 0.000 1.118 129 H CB 0.845 30.623 29.762 0.026 0.000 1.856 129 H HN 1.105 nan 8.280 nan 0.000 0.538 130 C N 1.322 120.929 119.300 0.512 0.000 2.604 130 C HA 0.774 5.235 4.460 0.001 0.000 0.396 130 C C 0.697 175.879 174.990 0.319 0.000 1.282 130 C CA 0.663 59.891 59.018 0.351 0.000 2.292 130 C CB -0.751 27.149 27.740 0.266 0.000 2.633 130 C HN 0.998 nan 8.230 nan 0.000 0.620 131 A N 5.667 128.578 122.820 0.152 0.000 3.399 131 A HA 0.481 4.801 4.320 0.001 0.000 0.262 131 A C -2.916 174.668 177.584 0.000 0.000 1.145 131 A CA -0.588 51.520 52.037 0.119 0.000 0.916 131 A CB 0.122 19.211 19.000 0.148 0.000 1.360 131 A HN 0.726 nan 8.150 nan 0.000 0.628 132 P HA 0.193 nan 4.420 nan 0.000 0.281 132 P C 0.412 177.655 177.300 -0.095 0.000 1.252 132 P CA 0.253 63.253 63.100 -0.165 0.000 0.778 132 P CB 1.299 32.767 31.700 -0.387 0.000 0.895 133 S N 3.065 118.737 115.700 -0.048 0.000 2.673 133 S HA 0.207 4.677 4.470 0.001 0.000 0.308 133 S C 1.604 176.197 174.600 -0.012 0.000 1.246 133 S CA 1.260 59.450 58.200 -0.016 0.000 1.077 133 S CB -1.477 61.716 63.200 -0.012 0.000 0.814 133 S HN 0.903 nan 8.310 nan 0.000 0.503 134 G N 4.504 113.312 108.800 0.014 0.000 2.199 134 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 134 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 134 G C 0.398 175.340 174.900 0.071 0.000 0.982 134 G CA 0.576 45.696 45.100 0.032 0.000 0.632 134 G HN 0.739 nan 8.290 nan 0.000 0.529 135 M N 0.500 120.143 119.600 0.070 0.000 2.747 135 M HA 0.298 4.779 4.480 0.001 0.000 0.402 135 M C 1.724 178.138 176.300 0.190 0.000 1.238 135 M CA -0.196 55.220 55.300 0.193 0.000 0.877 135 M CB 1.062 33.777 32.600 0.191 0.000 1.424 135 M HN 0.014 nan 8.290 nan 0.000 0.511 136 V N 1.666 121.655 119.914 0.124 0.000 2.233 136 V HA -0.152 3.969 4.120 0.001 0.000 0.247 136 V C -0.434 175.765 176.094 0.175 0.000 1.050 136 V CA 2.105 64.480 62.300 0.125 0.000 1.010 136 V CB -1.715 30.175 31.823 0.111 0.000 0.637 136 V HN 0.308 nan 8.190 nan 0.000 0.444 137 P HA -0.199 nan 4.420 nan 0.000 0.215 137 P C 1.418 178.875 177.300 0.262 0.000 1.153 137 P CA 1.716 64.906 63.100 0.152 0.000 0.853 137 P CB -0.219 31.536 31.700 0.093 0.000 0.788 138 W N 0.741 122.126 121.300 0.141 0.000 2.358 138 W HA -0.163 4.498 4.660 0.001 0.000 0.303 138 W C 2.414 179.054 176.519 0.203 0.000 1.208 138 W CA 1.594 59.045 57.345 0.176 0.000 1.274 138 W CB -1.336 28.290 29.460 0.275 0.000 1.138 138 W HN 0.129 nan 8.180 nan 0.000 0.515 139 H N -1.430 117.642 119.070 0.002 0.000 2.389 139 H HA -0.131 4.426 4.556 0.001 0.000 0.299 139 H C 2.178 177.470 175.328 -0.061 0.000 1.081 139 H CA 1.787 57.737 56.048 -0.162 0.000 1.345 139 H CB -0.277 29.455 29.762 -0.049 0.000 1.393 139 H HN 0.004 nan 8.280 nan 0.000 0.520 140 V N 1.181 121.189 119.914 0.157 0.000 2.307 140 V HA -0.199 3.921 4.120 0.001 0.000 0.245 140 V C 2.756 178.934 176.094 0.139 0.000 1.045 140 V CA 1.665 64.034 62.300 0.114 0.000 1.024 140 V CB -0.420 31.413 31.823 0.017 0.000 0.651 140 V HN 0.394 nan 8.190 nan 0.000 0.449 141 V N -2.246 117.766 119.914 0.163 0.000 3.305 141 V HA -0.014 4.106 4.120 0.001 0.000 0.269 141 V C 1.783 177.970 176.094 0.155 0.000 1.157 141 V CA 1.757 64.198 62.300 0.235 0.000 1.157 141 V CB -0.366 31.660 31.823 0.338 0.000 0.772 141 V HN 0.460 nan 8.190 nan 0.000 0.498 142 S N 0.563 116.269 115.700 0.009 0.000 2.593 142 S HA 0.505 4.976 4.470 0.001 0.000 0.217 142 S C 1.513 175.997 174.600 -0.193 0.000 0.966 142 S CA 0.734 58.859 58.200 -0.125 0.000 0.914 142 S CB 0.485 63.484 63.200 -0.335 0.000 0.776 142 S HN 1.218 nan 8.310 nan 0.000 0.523 143 G N 1.265 109.986 108.800 -0.132 0.000 2.367 143 G HA2 -0.149 3.811 3.960 0.001 0.000 0.181 143 G HA3 -0.149 3.811 3.960 0.001 0.000 0.181 143 G C 0.167 175.038 174.900 -0.049 0.000 1.000 143 G CA -0.640 44.303 45.100 -0.262 0.000 0.693 143 G HN 0.402 nan 8.290 nan 0.000 0.480 144 M N 2.892 122.484 119.600 -0.013 0.000 3.237 144 M HA 0.463 4.944 4.480 0.001 0.000 0.266 144 M C 0.434 176.943 176.300 0.349 0.000 1.456 144 M CA 0.592 55.902 55.300 0.016 0.000 1.593 144 M CB 0.008 32.486 32.600 -0.203 0.000 1.129 144 M HN 0.525 nan 8.290 nan 0.000 0.547 145 S N 0.177 116.099 115.700 0.370 0.000 2.565 145 S HA 0.973 5.443 4.470 0.001 0.000 0.269 145 S C -0.642 173.860 174.600 -0.163 0.000 1.153 145 S CA -0.475 57.792 58.200 0.112 0.000 0.835 145 S CB 2.328 65.551 63.200 0.039 0.000 1.122 145 S HN 0.637 nan 8.310 nan 0.000 0.462 146 G N 0.037 108.324 108.800 -0.856 0.000 2.619 146 G HA2 0.656 4.616 3.960 0.001 0.000 0.305 146 G HA3 0.656 4.616 3.960 0.001 0.000 0.305 146 G C -1.551 172.827 174.900 -0.870 0.000 1.330 146 G CA -0.534 44.042 45.100 -0.872 0.000 0.789 146 G HN 0.882 nan 8.290 nan 0.000 0.487 147 T N 0.227 114.572 114.554 -0.348 0.000 2.856 147 T HA 0.569 4.919 4.350 0.001 0.000 0.283 147 T C -1.057 173.748 174.700 0.176 0.000 1.008 147 T CA -0.280 61.773 62.100 -0.079 0.000 0.997 147 T CB 1.683 70.515 68.868 -0.060 0.000 0.992 147 T HN 0.683 nan 8.240 nan 0.000 0.454 148 L N 3.657 125.033 121.223 0.255 0.000 2.305 148 L HA 0.732 5.072 4.340 0.001 0.000 0.284 148 L C -0.668 176.314 176.870 0.187 0.000 1.013 148 L CA -0.586 54.408 54.840 0.257 0.000 0.819 148 L CB 1.182 43.462 42.059 0.369 0.000 1.227 148 L HN 0.743 nan 8.230 nan 0.000 0.417 149 M N 5.996 125.644 119.600 0.080 0.000 2.101 149 M HA 0.513 4.994 4.480 0.001 0.000 0.340 149 M C -1.521 174.807 176.300 0.047 0.000 1.057 149 M CA -0.608 54.720 55.300 0.046 0.000 0.984 149 M CB 1.230 33.811 32.600 -0.031 0.000 1.560 149 M HN 0.453 nan 8.290 nan 0.000 0.435 150 V N 7.175 127.162 119.914 0.122 0.000 2.304 150 V HA 0.316 4.436 4.120 0.001 0.000 0.269 150 V C -0.013 176.148 176.094 0.112 0.000 1.036 150 V CA -0.549 61.809 62.300 0.097 0.000 0.840 150 V CB 0.558 32.487 31.823 0.176 0.000 1.036 150 V HN 0.824 nan 8.190 nan 0.000 0.466 151 L N 7.362 128.549 121.223 -0.059 0.000 2.371 151 L HA 0.394 4.735 4.340 0.001 0.000 0.272 151 L C -2.043 174.843 176.870 0.026 0.000 1.124 151 L CA -1.741 53.066 54.840 -0.055 0.000 0.816 151 L CB 1.129 43.030 42.059 -0.262 0.000 1.129 151 L HN 0.372 nan 8.230 nan 0.000 0.448 152 P HA 0.036 nan 4.420 nan 0.000 0.267 152 P C 0.075 177.466 177.300 0.150 0.000 1.200 152 P CA -0.110 63.038 63.100 0.080 0.000 0.772 152 P CB 0.540 32.257 31.700 0.029 0.000 0.855 153 R N 1.929 122.518 120.500 0.148 0.000 2.152 153 R HA -0.116 4.225 4.340 0.001 0.000 0.232 153 R C 1.102 177.445 176.300 0.073 0.000 1.117 153 R CA 1.536 57.721 56.100 0.142 0.000 0.981 153 R CB -0.221 30.111 30.300 0.054 0.000 0.870 153 R HN 0.618 nan 8.270 nan 0.000 0.451 154 D N -0.965 119.462 120.400 0.045 0.000 2.328 154 D HA 0.076 4.716 4.640 0.001 0.000 0.226 154 D C 0.785 177.088 176.300 0.004 0.000 1.066 154 D CA 0.653 54.661 54.000 0.014 0.000 0.861 154 D CB 0.147 40.950 40.800 0.003 0.000 0.912 154 D HN 0.264 nan 8.370 nan 0.000 0.521 155 G N 0.930 109.739 108.800 0.015 0.000 2.796 155 G HA2 -0.240 3.721 3.960 0.001 0.000 0.226 155 G HA3 -0.240 3.721 3.960 0.001 0.000 0.226 155 G C -0.424 174.405 174.900 -0.118 0.000 1.381 155 G CA -0.466 44.611 45.100 -0.039 0.000 0.867 155 G HN 0.291 nan 8.290 nan 0.000 0.552 156 L N -0.142 120.968 121.223 -0.188 0.000 2.439 156 L HA 0.581 4.922 4.340 0.001 0.000 0.269 156 L C 0.701 177.517 176.870 -0.090 0.000 1.179 156 L CA 0.024 54.711 54.840 -0.254 0.000 0.828 156 L CB 1.050 42.922 42.059 -0.313 0.000 1.106 156 L HN 0.649 nan 8.230 nan 0.000 0.467 157 K N 0.540 120.924 120.400 -0.027 0.000 2.482 157 K HA 0.294 4.615 4.320 0.001 0.000 0.257 157 K C -0.983 175.537 176.600 -0.134 0.000 0.969 157 K CA -0.734 55.516 56.287 -0.062 0.000 0.842 157 K CB 1.728 34.204 32.500 -0.040 0.000 1.359 157 K HN 0.602 nan 8.250 nan 0.000 0.441 158 D N 0.358 120.554 120.400 -0.340 0.000 2.478 158 D HA 0.215 4.855 4.640 0.001 0.000 0.269 158 D C -1.752 174.318 176.300 -0.383 0.000 1.232 158 D CA -1.588 51.995 54.000 -0.696 0.000 1.059 158 D CB -0.015 40.182 40.800 -1.004 0.000 1.104 158 D HN 0.152 nan 8.370 nan 0.000 0.566 159 P HA 0.040 nan 4.420 nan 0.000 0.220 159 P C 0.711 177.963 177.300 -0.080 0.000 1.148 159 P CA 1.740 64.754 63.100 -0.143 0.000 0.803 159 P CB -0.067 31.596 31.700 -0.063 0.000 0.782 160 A N -1.105 121.660 122.820 -0.091 0.000 2.307 160 A HA 0.512 4.833 4.320 0.001 0.000 0.218 160 A C 1.621 179.174 177.584 -0.052 0.000 1.228 160 A CA 0.568 52.576 52.037 -0.048 0.000 0.857 160 A CB -1.113 17.871 19.000 -0.027 0.000 0.897 160 A HN 0.236 nan 8.150 nan 0.000 0.495 161 G N -1.781 106.976 108.800 -0.072 0.000 2.176 161 G HA2 0.054 4.014 3.960 0.001 0.000 0.253 161 G HA3 0.054 4.014 3.960 0.001 0.000 0.253 161 G C 0.480 175.343 174.900 -0.062 0.000 0.979 161 G CA 0.230 45.297 45.100 -0.053 0.000 0.641 161 G HN 1.617 nan 8.290 nan 0.000 0.530 162 A N 1.395 124.165 122.820 -0.085 0.000 2.388 162 A HA 0.686 5.007 4.320 0.001 0.000 0.257 162 A C -1.320 176.211 177.584 -0.088 0.000 1.095 162 A CA -0.747 51.246 52.037 -0.073 0.000 0.791 162 A CB 0.452 19.414 19.000 -0.063 0.000 1.029 162 A HN 0.237 nan 8.150 nan 0.000 0.489 163 P HA 0.294 nan 4.420 nan 0.000 0.271 163 P C -0.920 176.359 177.300 -0.035 0.000 1.216 163 P CA 0.265 63.338 63.100 -0.045 0.000 0.776 163 P CB 0.640 32.323 31.700 -0.029 0.000 0.881 164 L N 2.704 123.915 121.223 -0.020 0.000 2.362 164 L HA 0.497 4.838 4.340 0.001 0.000 0.271 164 L C 0.312 177.236 176.870 0.090 0.000 1.002 164 L CA -0.682 54.175 54.840 0.028 0.000 0.818 164 L CB 1.941 44.002 42.059 0.003 0.000 1.298 164 L HN 0.530 nan 8.230 nan 0.000 0.420 165 H N 2.392 121.463 119.070 0.001 0.000 2.717 165 H HA 0.412 4.969 4.556 0.001 0.000 0.366 165 H C -1.743 173.590 175.328 0.009 0.000 1.132 165 H CA -0.490 55.514 56.048 -0.073 0.000 1.180 165 H CB 2.203 31.902 29.762 -0.105 0.000 1.678 165 H HN 0.531 nan 8.280 nan 0.000 0.537 166 Y N 1.706 121.707 120.300 -0.499 0.000 2.468 166 Y HA 0.348 4.899 4.550 0.001 0.000 0.342 166 Y C 0.281 175.934 175.900 -0.411 0.000 1.021 166 Y CA -1.043 56.880 58.100 -0.295 0.000 1.079 166 Y CB 0.970 39.323 38.460 -0.178 0.000 1.226 166 Y HN 0.392 nan 8.280 nan 0.000 0.460 167 D N 0.821 121.214 120.400 -0.012 0.000 2.240 167 D HA 0.062 4.703 4.640 0.001 0.000 0.206 167 D C 0.149 176.447 176.300 -0.004 0.000 0.963 167 D CA 0.919 54.914 54.000 -0.009 0.000 0.863 167 D CB 0.481 41.316 40.800 0.058 0.000 0.973 167 D HN 0.585 nan 8.370 nan 0.000 0.501 168 R N -0.289 120.239 120.500 0.047 0.000 2.698 168 R HA 0.612 4.952 4.340 0.001 0.000 0.275 168 R C -1.803 174.419 176.300 -0.131 0.000 1.001 168 R CA -0.562 55.487 56.100 -0.085 0.000 0.896 168 R CB 2.240 32.389 30.300 -0.251 0.000 1.218 168 R HN -0.063 nan 8.270 nan 0.000 0.462 169 A N 2.738 125.419 122.820 -0.233 0.000 2.355 169 A HA 0.691 5.011 4.320 0.001 0.000 0.317 169 A C -1.819 175.565 177.584 -0.333 0.000 1.094 169 A CA -0.414 51.460 52.037 -0.271 0.000 0.764 169 A CB 0.907 19.814 19.000 -0.154 0.000 1.230 169 A HN 0.572 nan 8.150 nan 0.000 0.448 170 Y N -0.106 120.157 120.300 -0.061 0.000 2.462 170 Y HA 0.671 5.221 4.550 0.001 0.000 0.346 170 Y C 0.554 176.399 175.900 -0.090 0.000 0.976 170 Y CA -0.583 57.482 58.100 -0.059 0.000 1.044 170 Y CB 2.597 41.017 38.460 -0.065 0.000 1.230 170 Y HN 0.596 nan 8.280 nan 0.000 0.455 171 T N 4.624 119.240 114.554 0.104 0.000 2.807 171 T HA 0.724 5.074 4.350 0.001 0.000 0.279 171 T C -1.050 173.612 174.700 -0.064 0.000 0.993 171 T CA -0.490 61.608 62.100 -0.003 0.000 0.970 171 T CB 0.122 68.989 68.868 -0.002 0.000 0.950 171 T HN 0.479 nan 8.240 nan 0.000 0.441 172 I N 3.982 124.448 120.570 -0.174 0.000 2.436 172 I HA 0.494 4.664 4.170 0.001 0.000 0.289 172 I C 0.637 176.521 176.117 -0.388 0.000 1.010 172 I CA -1.030 60.070 61.300 -0.332 0.000 1.098 172 I CB 1.931 39.573 38.000 -0.597 0.000 1.266 172 I HN 0.743 nan 8.210 nan 0.000 0.434 173 G N 4.558 113.210 108.800 -0.247 0.000 2.416 173 G HA2 0.480 4.440 3.960 0.001 0.000 0.324 173 G HA3 0.480 4.440 3.960 0.001 0.000 0.324 173 G C -1.038 173.647 174.900 -0.358 0.000 1.194 173 G CA -0.333 44.589 45.100 -0.298 0.000 0.922 173 G HN 0.676 nan 8.290 nan 0.000 0.467 174 E N 1.614 121.507 120.200 -0.513 0.000 2.171 174 E HA 0.577 4.927 4.350 0.001 0.000 0.271 174 E C -1.419 174.890 176.600 -0.485 0.000 0.916 174 E CA -0.711 55.577 56.400 -0.187 0.000 0.774 174 E CB 1.145 30.930 29.700 0.142 0.000 1.128 174 E HN 0.246 nan 8.360 nan 0.000 0.403 175 F N 3.601 123.598 119.950 0.078 0.000 2.499 175 F HA 0.190 4.718 4.527 0.001 0.000 0.333 175 F C -0.430 175.369 175.800 -0.001 0.000 1.138 175 F CA -1.122 56.897 58.000 0.030 0.000 0.945 175 F CB 1.386 40.390 39.000 0.008 0.000 1.181 175 F HN 0.333 nan 8.300 nan 0.000 0.435 176 D N 4.818 125.289 120.400 0.119 0.000 2.317 176 D HA 0.350 4.990 4.640 0.001 0.000 0.252 176 D C -0.520 175.712 176.300 -0.115 0.000 1.174 176 D CA -0.016 53.966 54.000 -0.030 0.000 0.866 176 D CB 1.398 42.195 40.800 -0.005 0.000 1.127 176 D HN 0.383 nan 8.370 nan 0.000 0.467 177 L N 1.581 122.640 121.223 -0.274 0.000 2.342 177 L HA 0.380 4.720 4.340 0.001 0.000 0.271 177 L C -0.822 175.782 176.870 -0.444 0.000 1.008 177 L CA -1.220 53.507 54.840 -0.188 0.000 0.818 177 L CB 1.448 43.470 42.059 -0.062 0.000 1.296 177 L HN 0.324 nan 8.230 nan 0.000 0.427 178 Y N 2.651 123.019 120.300 0.113 0.000 2.837 178 Y HA 0.428 4.978 4.550 0.001 0.000 0.356 178 Y C -0.496 175.484 175.900 0.134 0.000 1.035 178 Y CA -0.537 57.633 58.100 0.116 0.000 1.165 178 Y CB 0.575 39.091 38.460 0.093 0.000 1.147 178 Y HN 0.308 nan 8.280 nan 0.000 0.628 179 I N 4.723 125.421 120.570 0.214 0.000 2.304 179 I HA 0.344 4.514 4.170 0.001 0.000 0.291 179 I C -2.285 174.049 176.117 0.361 0.000 1.018 179 I CA -2.469 58.969 61.300 0.229 0.000 1.260 179 I CB 0.661 38.688 38.000 0.045 0.000 1.390 179 I HN 0.222 nan 8.210 nan 0.000 0.475 180 P HA 0.212 nan 4.420 nan 0.000 0.271 180 P C -0.854 176.608 177.300 0.270 0.000 1.218 180 P CA -0.490 62.779 63.100 0.282 0.000 0.780 180 P CB 0.565 32.432 31.700 0.279 0.000 0.901 181 K N 1.229 121.709 120.400 0.133 0.000 2.182 181 K HA 0.580 4.900 4.320 0.001 0.000 0.262 181 K C 0.724 177.314 176.600 -0.016 0.000 0.957 181 K CA -0.644 55.630 56.287 -0.021 0.000 0.842 181 K CB 1.424 33.837 32.500 -0.144 0.000 1.099 181 K HN 0.543 nan 8.250 nan 0.000 0.438 182 G N 1.612 110.385 108.800 -0.045 0.000 2.563 182 G HA2 0.139 4.099 3.960 0.001 0.000 0.283 182 G HA3 0.139 4.099 3.960 0.001 0.000 0.283 182 G C -1.525 173.350 174.900 -0.042 0.000 1.309 182 G CA -0.992 44.087 45.100 -0.034 0.000 1.022 182 G HN 0.411 nan 8.290 nan 0.000 0.501 183 P HA -0.004 nan 4.420 nan 0.000 0.226 183 P C 0.551 177.829 177.300 -0.038 0.000 1.153 183 P CA 1.002 64.084 63.100 -0.029 0.000 0.777 183 P CB 0.148 31.836 31.700 -0.019 0.000 0.794 184 D N -1.337 119.036 120.400 -0.045 0.000 2.328 184 D HA 0.127 4.767 4.640 0.001 0.000 0.226 184 D C 1.427 177.687 176.300 -0.068 0.000 1.066 184 D CA 0.267 54.238 54.000 -0.048 0.000 0.861 184 D CB -0.906 39.868 40.800 -0.043 0.000 0.912 184 D HN 0.208 nan 8.370 nan 0.000 0.521 185 G N 0.098 108.845 108.800 -0.088 0.000 2.184 185 G HA2 -0.325 3.636 3.960 0.001 0.000 0.264 185 G HA3 -0.325 3.636 3.960 0.001 0.000 0.264 185 G C 0.176 174.959 174.900 -0.196 0.000 0.975 185 G CA 0.355 45.378 45.100 -0.128 0.000 0.642 185 G HN 0.485 nan 8.290 nan 0.000 0.536 186 K N -0.576 119.722 120.400 -0.169 0.000 2.123 186 K HA 0.577 4.897 4.320 0.001 0.000 0.248 186 K C -0.194 176.278 176.600 -0.212 0.000 0.969 186 K CA -0.972 55.203 56.287 -0.187 0.000 0.882 186 K CB 0.935 33.389 32.500 -0.076 0.000 1.080 186 K HN 0.096 nan 8.250 nan 0.000 0.441 187 Y N 1.683 121.986 120.300 0.005 0.000 2.497 187 Y HA 0.023 4.573 4.550 0.001 0.000 0.334 187 Y C 0.686 176.556 175.900 -0.050 0.000 1.199 187 Y CA 0.258 58.365 58.100 0.011 0.000 1.425 187 Y CB 0.400 38.892 38.460 0.053 0.000 1.291 187 Y HN 0.232 nan 8.280 nan 0.000 0.562 188 K N 2.060 122.501 120.400 0.068 0.000 2.185 188 K HA 0.152 4.472 4.320 0.001 0.000 0.271 188 K C -0.813 175.608 176.600 -0.298 0.000 1.013 188 K CA -0.662 55.507 56.287 -0.197 0.000 0.943 188 K CB 0.620 32.892 32.500 -0.380 0.000 0.998 188 K HN 0.543 nan 8.250 nan 0.000 0.468 189 D N 1.929 122.104 120.400 -0.375 0.000 2.391 189 D HA 0.204 4.845 4.640 0.001 0.000 0.245 189 D C -1.382 174.709 176.300 -0.350 0.000 1.069 189 D CA -0.440 53.413 54.000 -0.245 0.000 0.831 189 D CB 0.671 41.412 40.800 -0.098 0.000 1.204 189 D HN 0.263 nan 8.370 nan 0.000 0.503 190 Y N 1.063 121.391 120.300 0.046 0.000 2.420 190 Y HA 0.489 5.039 4.550 0.001 0.000 0.334 190 Y C 1.258 177.182 175.900 0.040 0.000 1.094 190 Y CA -0.840 57.289 58.100 0.049 0.000 1.126 190 Y CB 2.137 40.637 38.460 0.067 0.000 1.217 190 Y HN 0.475 nan 8.280 nan 0.000 0.462 191 A N 1.144 124.081 122.820 0.195 0.000 1.930 191 A HA 0.072 4.392 4.320 0.001 0.000 0.215 191 A C 0.934 178.586 177.584 0.113 0.000 1.176 191 A CA 1.574 53.680 52.037 0.115 0.000 0.632 191 A CB -0.487 18.563 19.000 0.084 0.000 0.819 191 A HN 0.716 nan 8.150 nan 0.000 0.445 192 T N -4.949 109.687 114.554 0.137 0.000 2.901 192 T HA 0.495 4.845 4.350 0.001 0.000 0.293 192 T C 0.646 175.415 174.700 0.116 0.000 1.084 192 T CA -0.236 61.926 62.100 0.103 0.000 1.008 192 T CB 1.041 69.956 68.868 0.080 0.000 1.170 192 T HN 0.079 nan 8.240 nan 0.000 0.509 193 L N 1.748 123.031 121.223 0.100 0.000 2.017 193 L HA 0.162 4.503 4.340 0.001 0.000 0.208 193 L C 2.805 179.810 176.870 0.225 0.000 1.073 193 L CA 2.620 57.543 54.840 0.139 0.000 0.745 193 L CB -1.456 40.647 42.059 0.074 0.000 0.894 193 L HN 0.959 nan 8.230 nan 0.000 0.432 194 A N -1.023 121.901 122.820 0.173 0.000 1.940 194 A HA -0.239 4.081 4.320 0.001 0.000 0.219 194 A C 2.166 179.781 177.584 0.052 0.000 1.176 194 A CA 1.813 53.936 52.037 0.143 0.000 0.631 194 A CB -0.644 18.399 19.000 0.072 0.000 0.814 194 A HN 0.626 nan 8.150 nan 0.000 0.446 195 E N 0.156 120.375 120.200 0.033 0.000 2.204 195 E HA -0.143 4.208 4.350 0.001 0.000 0.195 195 E C 2.204 178.641 176.600 -0.272 0.000 0.990 195 E CA 1.267 57.658 56.400 -0.015 0.000 0.821 195 E CB -0.144 29.623 29.700 0.112 0.000 0.750 195 E HN 0.828 nan 8.360 nan 0.000 0.477 196 S N -0.158 115.260 115.700 -0.470 0.000 2.489 196 S HA -0.152 4.319 4.470 0.001 0.000 0.228 196 S C 1.793 176.094 174.600 -0.498 0.000 0.995 196 S CA 0.197 57.801 58.200 -0.995 0.000 0.934 196 S CB -0.348 62.491 63.200 -0.601 0.000 0.771 196 S HN 0.335 nan 8.310 nan 0.000 0.522 197 Y N 3.129 123.138 120.300 -0.486 0.000 1.993 197 Y HA -0.101 4.449 4.550 0.001 0.000 0.267 197 Y C 2.562 178.137 175.900 -0.541 0.000 1.155 197 Y CA 1.655 59.294 58.100 -0.769 0.000 1.105 197 Y CB -1.196 36.770 38.460 -0.824 0.000 0.960 197 Y HN 0.271 nan 8.280 nan 0.000 0.486 198 G N -0.519 108.025 108.800 -0.427 0.000 2.440 198 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 198 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 198 G C 1.334 176.048 174.900 -0.310 0.000 1.154 198 G CA 1.224 46.100 45.100 -0.374 0.000 0.767 198 G HN 0.454 nan 8.290 nan 0.000 0.552 199 D N 0.115 120.390 120.400 -0.209 0.000 2.117 199 D HA -0.049 4.591 4.640 0.001 0.000 0.198 199 D C 2.741 178.969 176.300 -0.120 0.000 0.982 199 D CA 1.325 55.273 54.000 -0.086 0.000 0.828 199 D CB -0.596 40.255 40.800 0.085 0.000 0.967 199 D HN 0.203 nan 8.370 nan 0.000 0.464 200 T N 0.715 115.141 114.554 -0.212 0.000 2.708 200 T HA -0.100 4.251 4.350 0.001 0.000 0.266 200 T C 2.244 176.805 174.700 -0.231 0.000 1.037 200 T CA 0.856 62.864 62.100 -0.152 0.000 1.146 200 T CB -0.350 68.435 68.868 -0.138 0.000 0.865 200 T HN -0.026 nan 8.240 nan 0.000 0.435 201 V N 1.611 121.246 119.914 -0.466 0.000 2.490 201 V HA -0.212 3.908 4.120 0.001 0.000 0.250 201 V C 2.580 178.528 176.094 -0.244 0.000 1.061 201 V CA 1.775 63.827 62.300 -0.412 0.000 1.064 201 V CB -0.713 30.745 31.823 -0.609 0.000 0.670 201 V HN 0.519 nan 8.190 nan 0.000 0.461 202 Q N -0.203 119.479 119.800 -0.197 0.000 2.079 202 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 202 Q C 2.215 178.179 176.000 -0.061 0.000 0.974 202 Q CA 1.891 57.629 55.803 -0.109 0.000 0.840 202 Q CB 0.005 28.693 28.738 -0.083 0.000 0.898 202 Q HN 0.541 nan 8.270 nan 0.000 0.430 203 V N 0.801 120.701 119.914 -0.024 0.000 2.427 203 V HA -0.271 3.849 4.120 0.001 0.000 0.248 203 V C 2.310 178.411 176.094 0.011 0.000 1.051 203 V CA 1.685 64.021 62.300 0.059 0.000 1.048 203 V CB -0.508 31.416 31.823 0.168 0.000 0.666 203 V HN 0.429 nan 8.190 nan 0.000 0.456 204 M N -0.525 118.979 119.600 -0.161 0.000 2.149 204 M HA -0.210 4.271 4.480 0.001 0.000 0.261 204 M C 2.378 178.516 176.300 -0.271 0.000 1.064 204 M CA 1.879 56.894 55.300 -0.476 0.000 1.102 204 M CB -0.495 31.826 32.600 -0.465 0.000 1.369 204 M HN 0.188 nan 8.290 nan 0.000 0.408 205 R N -0.249 120.162 120.500 -0.149 0.000 2.193 205 R HA -0.105 4.236 4.340 0.001 0.000 0.229 205 R C 2.220 178.495 176.300 -0.041 0.000 1.110 205 R CA 1.766 57.813 56.100 -0.089 0.000 0.988 205 R CB -0.735 29.522 30.300 -0.071 0.000 0.871 205 R HN 0.548 nan 8.270 nan 0.000 0.458 206 T N -1.481 113.066 114.554 -0.011 0.000 3.035 206 T HA 0.006 4.356 4.350 0.001 0.000 0.268 206 T C 1.201 175.933 174.700 0.053 0.000 1.109 206 T CA 0.535 62.652 62.100 0.029 0.000 1.119 206 T CB -0.166 68.737 68.868 0.058 0.000 0.900 206 T HN 0.324 nan 8.240 nan 0.000 0.503 207 L N -0.038 121.216 121.223 0.051 0.000 4.429 207 L HA -0.141 4.199 4.340 0.001 0.000 0.422 207 L C -0.445 176.557 176.870 0.219 0.000 1.149 207 L CA 0.680 55.583 54.840 0.106 0.000 0.972 207 L CB -2.808 39.287 42.059 0.061 0.000 2.059 207 L HN 0.389 nan 8.230 nan 0.000 0.870 208 T N 0.451 115.165 114.554 0.266 0.000 2.864 208 T HA 0.501 4.851 4.350 0.001 0.000 0.310 208 T C -2.258 172.559 174.700 0.194 0.000 1.040 208 T CA -1.123 61.093 62.100 0.193 0.000 0.977 208 T CB 1.866 70.799 68.868 0.109 0.000 0.976 208 T HN -0.108 nan 8.240 nan 0.000 0.459 209 P HA 0.197 nan 4.420 nan 0.000 0.275 209 P C 0.817 178.008 177.300 -0.181 0.000 1.228 209 P CA -0.419 62.428 63.100 -0.421 0.000 0.786 209 P CB 0.761 32.179 31.700 -0.469 0.000 0.927 210 S N 0.544 116.147 115.700 -0.162 0.000 2.425 210 S HA 0.010 4.480 4.470 0.001 0.000 0.225 210 S C 0.516 174.877 174.600 -0.399 0.000 1.024 210 S CA 0.585 58.710 58.200 -0.126 0.000 0.951 210 S CB -0.552 62.685 63.200 0.063 0.000 0.796 210 S HN 0.540 nan 8.310 nan 0.000 0.498 211 H N -0.457 118.506 119.070 -0.178 0.000 2.996 211 H HA 0.581 5.137 4.556 0.001 0.000 0.368 211 H C -1.492 173.738 175.328 -0.163 0.000 1.185 211 H CA -0.912 55.038 56.048 -0.163 0.000 1.160 211 H CB 1.737 31.391 29.762 -0.180 0.000 1.820 211 H HN 0.136 nan 8.280 nan 0.000 0.547 212 I N 2.689 123.250 120.570 -0.015 0.000 2.497 212 I HA 0.214 4.385 4.170 0.001 0.000 0.284 212 I C -0.314 175.775 176.117 -0.048 0.000 1.060 212 I CA -0.907 60.373 61.300 -0.033 0.000 1.071 212 I CB 1.947 39.906 38.000 -0.068 0.000 1.216 212 I HN 0.245 nan 8.210 nan 0.000 0.442 213 V N 1.840 121.778 119.914 0.039 0.000 2.864 213 V HA 0.619 4.739 4.120 0.001 0.000 0.314 213 V C -0.780 175.454 176.094 0.233 0.000 1.073 213 V CA -0.722 61.596 62.300 0.031 0.000 0.956 213 V CB 2.223 34.069 31.823 0.038 0.000 1.023 213 V HN 0.327 nan 8.190 nan 0.000 0.435 214 F N 2.693 122.659 119.950 0.026 0.000 2.404 214 F HA 0.540 5.067 4.527 0.001 0.000 0.345 214 F C 1.010 176.852 175.800 0.070 0.000 1.110 214 F CA -0.801 57.216 58.000 0.029 0.000 1.130 214 F CB 0.361 39.349 39.000 -0.020 0.000 1.129 214 F HN 0.831 nan 8.300 nan 0.000 0.500 215 N N 1.894 120.789 118.700 0.325 0.000 2.725 215 N HA -0.179 4.561 4.740 0.001 0.000 0.251 215 N C 0.998 176.557 175.510 0.082 0.000 1.031 215 N CA 1.272 54.441 53.050 0.198 0.000 0.720 215 N CB -1.226 37.326 38.487 0.109 0.000 0.930 215 N HN 1.056 nan 8.380 nan 0.000 0.543 216 G N -1.501 107.313 108.800 0.023 0.000 2.268 216 G HA2 -0.354 3.606 3.960 0.001 0.000 0.240 216 G HA3 -0.354 3.606 3.960 0.001 0.000 0.240 216 G C -0.042 174.809 174.900 -0.083 0.000 1.010 216 G CA 0.964 45.997 45.100 -0.112 0.000 0.618 216 G HN 0.946 nan 8.290 nan 0.000 0.516 217 K N -1.140 119.239 120.400 -0.035 0.000 2.607 217 K HA 0.686 5.007 4.320 0.001 0.000 0.287 217 K C -0.516 176.055 176.600 -0.048 0.000 0.996 217 K CA -0.953 55.297 56.287 -0.062 0.000 0.876 217 K CB 1.687 34.148 32.500 -0.066 0.000 1.496 217 K HN 0.339 nan 8.250 nan 0.000 0.415 218 V N 1.719 121.595 119.914 -0.063 0.000 2.617 218 V HA 0.191 4.311 4.120 0.001 0.000 0.304 218 V C 1.455 177.508 176.094 -0.067 0.000 1.040 218 V CA 1.804 64.064 62.300 -0.067 0.000 1.149 218 V CB 0.141 31.942 31.823 -0.037 0.000 0.914 218 V HN 1.084 nan 8.190 nan 0.000 0.487 219 G N 4.030 112.773 108.800 -0.096 0.000 2.155 219 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 219 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 219 G C 1.007 175.872 174.900 -0.059 0.000 0.983 219 G CA 0.548 45.592 45.100 -0.092 0.000 0.676 219 G HN 1.403 nan 8.290 nan 0.000 0.528 220 A N -0.588 122.213 122.820 -0.032 0.000 1.978 220 A HA 0.251 4.571 4.320 0.001 0.000 0.220 220 A C 1.826 179.410 177.584 -0.001 0.000 1.170 220 A CA 1.634 53.668 52.037 -0.005 0.000 0.636 220 A CB -0.127 18.887 19.000 0.024 0.000 0.810 220 A HN 0.973 nan 8.150 nan 0.000 0.448 221 L N 0.976 122.198 121.223 -0.001 0.000 3.108 221 L HA 0.224 4.565 4.340 0.001 0.000 0.251 221 L C 0.242 177.085 176.870 -0.045 0.000 1.315 221 L CA -0.100 54.740 54.840 -0.000 0.000 1.048 221 L CB -0.062 42.033 42.059 0.060 0.000 1.432 221 L HN 0.441 nan 8.230 nan 0.000 0.543 222 T N -4.313 110.203 114.554 -0.063 0.000 2.887 222 T HA 0.810 5.161 4.350 0.001 0.000 0.292 222 T C 0.626 175.361 174.700 0.058 0.000 1.087 222 T CA 0.027 62.099 62.100 -0.047 0.000 1.009 222 T CB 2.572 71.311 68.868 -0.215 0.000 1.203 222 T HN 0.324 nan 8.240 nan 0.000 0.518 223 G N 1.248 110.135 108.800 0.145 0.000 2.591 223 G HA2 -0.084 3.876 3.960 0.001 0.000 0.298 223 G HA3 -0.084 3.876 3.960 0.001 0.000 0.298 223 G C 1.241 176.182 174.900 0.069 0.000 1.195 223 G CA 0.991 46.149 45.100 0.096 0.000 0.989 223 G HN 1.889 nan 8.290 nan 0.000 0.551 224 A N -0.112 122.736 122.820 0.046 0.000 2.121 224 A HA 0.112 4.432 4.320 0.001 0.000 0.218 224 A C 1.775 179.378 177.584 0.031 0.000 1.154 224 A CA 1.969 54.028 52.037 0.036 0.000 0.679 224 A CB -0.302 18.715 19.000 0.029 0.000 0.795 224 A HN 0.608 nan 8.150 nan 0.000 0.458 225 N N 0.266 118.982 118.700 0.027 0.000 2.251 225 N HA 0.255 4.995 4.740 0.001 0.000 0.217 225 N C 0.347 175.861 175.510 0.006 0.000 1.124 225 N CA 0.558 53.616 53.050 0.014 0.000 0.843 225 N CB 0.269 38.761 38.487 0.008 0.000 1.024 225 N HN 0.437 nan 8.380 nan 0.000 0.501 226 A N 0.883 123.721 122.820 0.030 0.000 2.425 226 A HA 0.348 4.669 4.320 0.001 0.000 0.242 226 A C 0.649 178.209 177.584 -0.041 0.000 1.077 226 A CA -0.266 51.792 52.037 0.036 0.000 0.781 226 A CB 0.334 19.400 19.000 0.110 0.000 1.020 226 A HN 0.239 nan 8.150 nan 0.000 0.494 227 L N 1.010 122.159 121.223 -0.125 0.000 2.452 227 L HA 0.431 4.772 4.340 0.001 0.000 0.267 227 L C 0.897 177.697 176.870 -0.117 0.000 1.188 227 L CA -0.139 54.512 54.840 -0.316 0.000 0.821 227 L CB 0.635 42.311 42.059 -0.638 0.000 1.102 227 L HN 0.888 nan 8.230 nan 0.000 0.470 228 T N -0.820 113.723 114.554 -0.017 0.000 2.893 228 T HA 0.874 5.225 4.350 0.001 0.000 0.291 228 T C -0.619 174.136 174.700 0.092 0.000 1.028 228 T CA -0.674 61.450 62.100 0.041 0.000 0.995 228 T CB 2.309 71.213 68.868 0.060 0.000 1.051 228 T HN 0.873 nan 8.240 nan 0.000 0.470 229 A N 1.547 124.343 122.820 -0.042 0.000 2.599 229 A HA 0.904 5.225 4.320 0.001 0.000 0.290 229 A C -0.524 176.992 177.584 -0.113 0.000 1.101 229 A CA -0.884 51.109 52.037 -0.074 0.000 0.674 229 A CB 1.165 20.021 19.000 -0.240 0.000 1.277 229 A HN 1.550 nan 8.150 nan 0.000 0.419 230 S N -0.638 115.034 115.700 -0.046 0.000 2.634 230 S HA 0.709 5.180 4.470 0.001 0.000 0.296 230 S C -0.311 174.308 174.600 0.033 0.000 1.104 230 S CA -0.773 57.418 58.200 -0.015 0.000 0.920 230 S CB 1.205 64.418 63.200 0.022 0.000 1.111 230 S HN 1.229 nan 8.310 nan 0.000 0.493 231 V N 1.928 121.878 119.914 0.061 0.000 2.644 231 V HA 0.372 4.493 4.120 0.001 0.000 0.305 231 V C 1.653 177.795 176.094 0.081 0.000 1.053 231 V CA 1.878 64.239 62.300 0.102 0.000 1.186 231 V CB -0.200 31.676 31.823 0.089 0.000 0.895 231 V HN 1.575 nan 8.190 nan 0.000 0.490 232 G N 3.431 112.277 108.800 0.077 0.000 2.217 232 G HA2 -0.243 3.717 3.960 0.001 0.000 0.246 232 G HA3 -0.243 3.717 3.960 0.001 0.000 0.246 232 G C 0.229 175.162 174.900 0.056 0.000 0.990 232 G CA 0.305 45.432 45.100 0.044 0.000 0.627 232 G HN 0.743 nan 8.290 nan 0.000 0.522 233 E N 1.029 121.287 120.200 0.097 0.000 2.331 233 E HA 0.518 4.869 4.350 0.001 0.000 0.272 233 E C -0.362 176.311 176.600 0.122 0.000 1.036 233 E CA -0.034 56.433 56.400 0.112 0.000 0.864 233 E CB 0.516 30.294 29.700 0.129 0.000 1.035 233 E HN 0.099 nan 8.360 nan 0.000 0.408 234 T N 3.509 118.122 114.554 0.098 0.000 2.749 234 T HA 0.329 4.679 4.350 0.001 0.000 0.287 234 T C -0.560 174.213 174.700 0.122 0.000 0.970 234 T CA -0.691 61.457 62.100 0.080 0.000 0.980 234 T CB 0.723 69.645 68.868 0.091 0.000 0.924 234 T HN 0.361 nan 8.240 nan 0.000 0.456 235 V N 2.582 122.571 119.914 0.125 0.000 2.667 235 V HA 0.793 4.914 4.120 0.001 0.000 0.308 235 V C -0.524 175.596 176.094 0.044 0.000 1.048 235 V CA -1.263 61.108 62.300 0.119 0.000 0.928 235 V CB 1.539 33.512 31.823 0.250 0.000 1.004 235 V HN 0.656 nan 8.190 nan 0.000 0.444 236 L N 4.958 126.121 121.223 -0.100 0.000 2.272 236 L HA 0.604 4.945 4.340 0.001 0.000 0.289 236 L C -0.652 176.161 176.870 -0.095 0.000 1.032 236 L CA -0.165 54.546 54.840 -0.215 0.000 0.810 236 L CB 0.895 42.524 42.059 -0.716 0.000 1.205 236 L HN 0.735 nan 8.230 nan 0.000 0.422 237 L N 7.085 128.306 121.223 -0.004 0.000 2.277 237 L HA 0.475 4.815 4.340 0.001 0.000 0.284 237 L C -0.484 176.429 176.870 0.072 0.000 1.028 237 L CA -0.323 54.530 54.840 0.021 0.000 0.835 237 L CB 1.025 43.081 42.059 -0.004 0.000 1.215 237 L HN 0.563 nan 8.230 nan 0.000 0.425 238 I N 2.513 123.099 120.570 0.027 0.000 2.331 238 I HA 0.252 4.422 4.170 0.001 0.000 0.292 238 I C -0.261 175.901 176.117 0.075 0.000 0.998 238 I CA -0.279 61.049 61.300 0.047 0.000 1.267 238 I CB 1.028 39.016 38.000 -0.019 0.000 1.386 238 I HN 0.553 nan 8.210 nan 0.000 0.476 239 H N 4.535 123.620 119.070 0.024 0.000 2.658 239 H HA 0.481 5.037 4.556 0.001 0.000 0.337 239 H C -0.785 174.500 175.328 -0.071 0.000 1.009 239 H CA -0.532 55.508 56.048 -0.014 0.000 1.231 239 H CB 1.232 31.053 29.762 0.099 0.000 1.508 239 H HN 0.668 nan 8.280 nan 0.000 0.517 240 S N 4.610 120.324 115.700 0.023 0.000 2.503 240 S HA 0.412 4.883 4.470 0.001 0.000 0.301 240 S C -0.785 173.750 174.600 -0.108 0.000 1.087 240 S CA -0.999 57.168 58.200 -0.055 0.000 1.042 240 S CB 2.331 65.437 63.200 -0.157 0.000 1.043 240 S HN 0.621 nan 8.310 nan 0.000 0.489 241 Q N 0.952 120.680 119.800 -0.119 0.000 2.350 241 Q HA 0.518 4.858 4.340 0.001 0.000 0.255 241 Q C -0.101 175.809 176.000 -0.150 0.000 0.951 241 Q CA -0.428 55.274 55.803 -0.168 0.000 0.751 241 Q CB 1.611 30.284 28.738 -0.108 0.000 1.296 241 Q HN 0.960 nan 8.270 nan 0.000 0.453 242 A N 3.220 125.930 122.820 -0.182 0.000 2.208 242 A HA 0.031 4.352 4.320 0.001 0.000 0.209 242 A C 1.110 178.631 177.584 -0.105 0.000 1.161 242 A CA 1.147 53.099 52.037 -0.142 0.000 0.782 242 A CB 0.160 19.054 19.000 -0.176 0.000 0.816 242 A HN 0.625 nan 8.150 nan 0.000 0.477 243 N N -1.572 117.089 118.700 -0.064 0.000 2.149 243 N HA 0.135 4.876 4.740 0.001 0.000 0.229 243 N C 0.137 175.652 175.510 0.008 0.000 1.284 243 N CA 0.022 53.063 53.050 -0.015 0.000 0.864 243 N CB 0.563 39.073 38.487 0.038 0.000 1.169 243 N HN 0.329 nan 8.380 nan 0.000 0.478 244 R N 0.234 120.727 120.500 -0.012 0.000 2.698 244 R HA 0.274 4.614 4.340 0.001 0.000 0.275 244 R C -1.413 174.845 176.300 -0.070 0.000 1.001 244 R CA -0.617 55.481 56.100 -0.003 0.000 0.896 244 R CB 0.990 31.317 30.300 0.045 0.000 1.218 244 R HN 0.015 nan 8.270 nan 0.000 0.462 245 D N 1.051 121.398 120.400 -0.089 0.000 2.378 245 D HA 0.124 4.765 4.640 0.001 0.000 0.238 245 D C -0.132 176.019 176.300 -0.248 0.000 1.180 245 D CA 0.734 54.576 54.000 -0.264 0.000 0.895 245 D CB 1.424 42.117 40.800 -0.178 0.000 1.192 245 D HN 0.457 nan 8.370 nan 0.000 0.438 246 T N -0.860 113.442 114.554 -0.420 0.000 2.821 246 T HA 0.545 4.895 4.350 0.001 0.000 0.306 246 T C -1.619 172.894 174.700 -0.312 0.000 1.313 246 T CA -1.010 60.934 62.100 -0.261 0.000 1.012 246 T CB 1.130 69.881 68.868 -0.195 0.000 1.298 246 T HN 0.530 nan 8.240 nan 0.000 0.502 247 R N 2.043 122.427 120.500 -0.193 0.000 2.607 247 R HA 0.429 4.770 4.340 0.001 0.000 0.278 247 R C -3.207 172.890 176.300 -0.337 0.000 1.637 247 R CA -1.823 54.187 56.100 -0.151 0.000 1.325 247 R CB 0.887 31.232 30.300 0.076 0.000 1.211 247 R HN 0.313 nan 8.270 nan 0.000 0.565 248 P HA 0.086 nan 4.420 nan 0.000 0.271 248 P C -1.098 175.563 177.300 -1.065 0.000 1.216 248 P CA 0.034 62.584 63.100 -0.918 0.000 0.776 248 P CB 0.547 31.609 31.700 -1.064 0.000 0.881 249 H N 1.432 120.009 119.070 -0.822 0.000 2.954 249 H HA 0.547 5.103 4.556 0.001 0.000 0.361 249 H C -1.812 173.387 175.328 -0.214 0.000 1.122 249 H CA -0.854 54.899 56.048 -0.491 0.000 1.217 249 H CB 0.897 30.589 29.762 -0.118 0.000 1.776 249 H HN 0.167 nan 8.280 nan 0.000 0.533 250 L N 6.343 127.268 121.223 -0.497 0.000 2.262 250 L HA 0.428 4.769 4.340 0.001 0.000 0.288 250 L C -0.929 175.744 176.870 -0.328 0.000 1.035 250 L CA -0.243 54.504 54.840 -0.155 0.000 0.820 250 L CB 0.154 42.178 42.059 -0.059 0.000 1.204 250 L HN 0.639 nan 8.230 nan 0.000 0.424 251 I N 6.299 126.889 120.570 0.034 0.000 2.517 251 I HA 0.244 4.414 4.170 0.001 0.000 0.285 251 I C 1.416 177.623 176.117 0.150 0.000 1.106 251 I CA 0.866 62.254 61.300 0.146 0.000 1.402 251 I CB 0.318 38.458 38.000 0.234 0.000 1.399 251 I HN 0.920 nan 8.210 nan 0.000 0.535 252 G N 4.221 113.074 108.800 0.088 0.000 2.217 252 G HA2 -0.178 3.783 3.960 0.001 0.000 0.246 252 G HA3 -0.178 3.783 3.960 0.001 0.000 0.246 252 G C 0.344 175.375 174.900 0.219 0.000 0.990 252 G CA -0.122 45.047 45.100 0.116 0.000 0.627 252 G HN 0.974 nan 8.290 nan 0.000 0.522 253 G N -1.487 107.307 108.800 -0.010 0.000 3.262 253 G HA2 0.773 4.734 3.960 0.001 0.000 0.229 253 G HA3 0.773 4.734 3.960 0.001 0.000 0.229 253 G C -0.791 173.621 174.900 -0.813 0.000 1.280 253 G CA -0.124 44.755 45.100 -0.369 0.000 0.951 253 G HN 0.584 nan 8.290 nan 0.000 0.589 254 H N -2.549 116.125 119.070 -0.660 0.000 2.947 254 H HA 0.578 5.134 4.556 0.001 0.000 0.290 254 H C -0.045 175.159 175.328 -0.207 0.000 1.430 254 H CA -0.098 55.807 56.048 -0.239 0.000 1.189 254 H CB 1.596 31.326 29.762 -0.054 0.000 1.875 254 H HN 0.793 nan 8.280 nan 0.000 0.568 255 G N 0.118 108.969 108.800 0.085 0.000 2.468 255 G HA2 0.181 4.141 3.960 0.001 0.000 0.320 255 G HA3 0.181 4.141 3.960 0.001 0.000 0.320 255 G C -0.302 174.495 174.900 -0.172 0.000 1.137 255 G CA -0.353 44.589 45.100 -0.263 0.000 0.984 255 G HN 0.539 nan 8.290 nan 0.000 0.462 256 D N 1.982 122.330 120.400 -0.087 0.000 2.097 256 D HA -0.032 4.609 4.640 0.001 0.000 0.197 256 D C -0.074 175.836 176.300 -0.650 0.000 0.984 256 D CA 1.175 54.991 54.000 -0.308 0.000 0.826 256 D CB 0.262 40.948 40.800 -0.189 0.000 0.973 256 D HN 0.549 nan 8.370 nan 0.000 0.460 257 W N -0.094 121.096 121.300 -0.183 0.000 2.715 257 W HA 0.481 5.142 4.660 0.001 0.000 0.331 257 W C -1.142 175.107 176.519 -0.451 0.000 1.031 257 W CA -0.724 56.416 57.345 -0.341 0.000 1.237 257 W CB 1.712 30.974 29.460 -0.330 0.000 1.378 257 W HN -0.450 nan 8.180 nan 0.000 0.454 258 V N 2.786 122.495 119.914 -0.341 0.000 2.588 258 V HA 0.388 4.508 4.120 0.001 0.000 0.304 258 V C -0.790 175.092 176.094 -0.355 0.000 1.042 258 V CA -0.951 61.124 62.300 -0.376 0.000 0.877 258 V CB 1.941 33.431 31.823 -0.554 0.000 0.996 258 V HN 0.543 nan 8.190 nan 0.000 0.425 259 W N 4.096 125.381 121.300 -0.023 0.000 2.243 259 W HA 0.286 4.947 4.660 0.001 0.000 0.331 259 W C 1.278 177.784 176.519 -0.022 0.000 0.895 259 W CA -0.334 57.021 57.345 0.017 0.000 1.580 259 W CB 0.950 30.454 29.460 0.073 0.000 1.568 259 W HN 0.988 nan 8.180 nan 0.000 0.372 260 E N -0.061 120.219 120.200 0.134 0.000 2.150 260 E HA -0.193 4.158 4.350 0.001 0.000 0.193 260 E C 1.609 178.292 176.600 0.138 0.000 0.985 260 E CA 1.949 58.451 56.400 0.171 0.000 0.814 260 E CB -0.193 29.644 29.700 0.228 0.000 0.752 260 E HN 0.169 nan 8.360 nan 0.000 0.466 261 T N -3.131 111.491 114.554 0.113 0.000 3.148 261 T HA 0.286 4.637 4.350 0.001 0.000 0.253 261 T C 1.531 176.204 174.700 -0.045 0.000 1.134 261 T CA 0.260 62.390 62.100 0.049 0.000 1.051 261 T CB 0.210 69.111 68.868 0.055 0.000 0.959 261 T HN 0.485 nan 8.240 nan 0.000 0.525 262 G N 1.564 110.346 108.800 -0.031 0.000 2.143 262 G HA2 -0.211 3.749 3.960 0.001 0.000 0.248 262 G HA3 -0.211 3.749 3.960 0.001 0.000 0.248 262 G C -0.157 174.394 174.900 -0.581 0.000 0.991 262 G CA -0.131 44.821 45.100 -0.247 0.000 0.689 262 G HN 0.542 nan 8.290 nan 0.000 0.522 263 K N 0.151 120.342 120.400 -0.348 0.000 2.449 263 K HA 0.518 4.838 4.320 0.001 0.000 0.257 263 K C 0.507 176.994 176.600 -0.189 0.000 0.989 263 K CA -1.227 54.824 56.287 -0.395 0.000 0.916 263 K CB 0.638 33.019 32.500 -0.198 0.000 1.136 263 K HN -0.008 nan 8.250 nan 0.000 0.439 264 F N 0.847 120.626 119.950 -0.286 0.000 2.546 264 F HA -0.068 4.459 4.527 0.001 0.000 0.298 264 F C 1.918 177.690 175.800 -0.048 0.000 1.120 264 F CA 0.387 58.159 58.000 -0.380 0.000 1.456 264 F CB -0.708 38.001 39.000 -0.485 0.000 1.088 264 F HN 0.596 nan 8.300 nan 0.000 0.572 265 A N -0.704 122.214 122.820 0.163 0.000 2.206 265 A HA -0.017 4.304 4.320 0.001 0.000 0.211 265 A C 0.994 178.682 177.584 0.173 0.000 1.158 265 A CA 0.241 52.367 52.037 0.148 0.000 0.761 265 A CB -0.641 18.420 19.000 0.102 0.000 0.801 265 A HN 0.189 nan 8.150 nan 0.000 0.473 266 N N 0.938 119.782 118.700 0.240 0.000 2.456 266 N HA 0.378 5.118 4.740 0.001 0.000 0.296 266 N C -3.111 172.572 175.510 0.287 0.000 1.102 266 N CA -1.444 51.737 53.050 0.219 0.000 0.924 266 N CB 0.831 39.429 38.487 0.186 0.000 1.186 266 N HN -0.003 nan 8.380 nan 0.000 0.492 267 P HA 0.185 nan 4.420 nan 0.000 0.271 267 P C -2.354 174.872 177.300 -0.123 0.000 1.216 267 P CA -0.805 62.322 63.100 0.045 0.000 0.776 267 P CB -0.207 31.498 31.700 0.007 0.000 0.881 268 P HA 0.144 nan 4.420 nan 0.000 0.274 268 P C -0.474 176.715 177.300 -0.185 0.000 1.246 268 P CA -0.140 62.513 63.100 -0.746 0.000 0.795 268 P CB 0.919 31.884 31.700 -1.226 0.000 1.006 269 Q N 0.371 120.073 119.800 -0.163 0.000 2.226 269 Q HA 0.379 4.719 4.340 0.001 0.000 0.256 269 Q C 0.318 176.246 176.000 -0.120 0.000 0.962 269 Q CA -0.661 55.105 55.803 -0.062 0.000 0.887 269 Q CB 1.858 30.552 28.738 -0.073 0.000 1.282 269 Q HN 0.486 nan 8.270 nan 0.000 0.449 270 R N 0.035 120.399 120.500 -0.227 0.000 2.873 270 R HA 0.425 4.765 4.340 0.001 0.000 0.264 270 R C -0.778 175.319 176.300 -0.339 0.000 1.026 270 R CA -0.642 55.145 56.100 -0.523 0.000 1.002 270 R CB 1.024 30.738 30.300 -0.975 0.000 1.174 270 R HN 0.498 nan 8.270 nan 0.000 0.488 271 D N 0.161 120.346 120.400 -0.357 0.000 2.981 271 D HA -0.140 4.501 4.640 0.001 0.000 0.223 271 D C -0.319 175.958 176.300 -0.038 0.000 1.151 271 D CA 0.907 54.775 54.000 -0.220 0.000 0.827 271 D CB -0.957 39.703 40.800 -0.233 0.000 1.101 271 D HN 0.458 nan 8.370 nan 0.000 0.426 272 L N 0.819 122.046 121.223 0.005 0.000 2.439 272 L HA 0.079 4.419 4.340 0.001 0.000 0.269 272 L C 2.209 179.276 176.870 0.329 0.000 1.179 272 L CA 0.218 55.151 54.840 0.156 0.000 0.828 272 L CB 0.554 42.724 42.059 0.184 0.000 1.106 272 L HN 0.119 nan 8.230 nan 0.000 0.467 273 E N 0.355 120.741 120.200 0.311 0.000 2.127 273 E HA 0.039 4.389 4.350 0.001 0.000 0.191 273 E C -0.197 176.632 176.600 0.382 0.000 0.964 273 E CA 0.395 56.988 56.400 0.321 0.000 0.832 273 E CB 0.445 30.282 29.700 0.229 0.000 0.790 273 E HN 0.588 nan 8.360 nan 0.000 0.465 274 T N 0.842 115.581 114.554 0.308 0.000 3.032 274 T HA 0.409 4.760 4.350 0.001 0.000 0.312 274 T C -1.589 173.255 174.700 0.239 0.000 1.078 274 T CA -0.887 61.281 62.100 0.113 0.000 1.028 274 T CB 0.991 69.832 68.868 -0.045 0.000 1.091 274 T HN 0.382 nan 8.240 nan 0.000 0.457 275 W N 2.033 123.384 121.300 0.084 0.000 3.207 275 W HA 0.897 5.557 4.660 0.001 0.000 0.340 275 W C -1.516 175.096 176.519 0.155 0.000 1.336 275 W CA -1.426 55.978 57.345 0.098 0.000 1.097 275 W CB 0.653 30.160 29.460 0.077 0.000 1.671 275 W HN 0.496 nan 8.180 nan 0.000 0.636 276 F N 2.326 122.388 119.950 0.187 0.000 2.579 276 F HA 0.498 5.025 4.527 0.001 0.000 0.325 276 F C -1.256 174.583 175.800 0.065 0.000 1.162 276 F CA -1.666 56.362 58.000 0.047 0.000 0.946 276 F CB 0.874 39.900 39.000 0.043 0.000 1.211 276 F HN 0.098 nan 8.300 nan 0.000 0.447 277 I N 6.038 126.345 120.570 -0.438 0.000 2.312 277 I HA 0.357 4.527 4.170 0.001 0.000 0.290 277 I C 0.231 175.983 176.117 -0.609 0.000 1.008 277 I CA -0.679 60.411 61.300 -0.350 0.000 1.226 277 I CB 1.187 39.024 38.000 -0.271 0.000 1.371 277 I HN 0.532 nan 8.210 nan 0.000 0.468 278 R N 3.425 123.705 120.500 -0.367 0.000 2.537 278 R HA 0.320 4.660 4.340 0.001 0.000 0.280 278 R C 0.805 177.011 176.300 -0.157 0.000 1.058 278 R CA -0.146 55.809 56.100 -0.243 0.000 1.057 278 R CB 0.312 30.609 30.300 -0.006 0.000 0.973 278 R HN 0.829 nan 8.270 nan 0.000 0.438 279 G N 0.642 109.371 108.800 -0.118 0.000 2.305 279 G HA2 0.324 4.285 3.960 0.001 0.000 0.243 279 G HA3 0.324 4.285 3.960 0.001 0.000 0.243 279 G C 0.797 175.695 174.900 -0.003 0.000 1.288 279 G CA 0.220 45.283 45.100 -0.062 0.000 0.901 279 G HN 0.816 nan 8.290 nan 0.000 0.516 280 G N 0.185 108.992 108.800 0.012 0.000 2.140 280 G HA2 0.130 4.090 3.960 0.001 0.000 0.211 280 G HA3 0.130 4.090 3.960 0.001 0.000 0.211 280 G C 0.330 175.338 174.900 0.178 0.000 1.013 280 G CA 0.736 45.913 45.100 0.129 0.000 0.705 280 G HN 2.184 nan 8.290 nan 0.000 0.508 281 S N -1.572 114.161 115.700 0.054 0.000 2.625 281 S HA 0.973 5.443 4.470 0.001 0.000 0.271 281 S C -0.382 174.201 174.600 -0.028 0.000 1.161 281 S CA 0.296 58.523 58.200 0.045 0.000 0.820 281 S CB 2.084 65.297 63.200 0.022 0.000 1.137 281 S HN 2.002 nan 8.310 nan 0.000 0.470 282 A N 0.158 122.946 122.820 -0.054 0.000 2.374 282 A HA 0.977 5.298 4.320 0.001 0.000 0.317 282 A C 0.216 177.758 177.584 -0.070 0.000 1.094 282 A CA -0.402 51.599 52.037 -0.060 0.000 0.765 282 A CB 1.203 20.154 19.000 -0.082 0.000 1.268 282 A HN 1.692 nan 8.150 nan 0.000 0.438 283 G N -0.848 107.960 108.800 0.013 0.000 2.730 283 G HA2 0.852 4.812 3.960 0.001 0.000 0.289 283 G HA3 0.852 4.812 3.960 0.001 0.000 0.289 283 G C -0.799 174.168 174.900 0.112 0.000 1.341 283 G CA -0.112 45.020 45.100 0.052 0.000 0.932 283 G HN 1.793 nan 8.290 nan 0.000 0.481 284 A N -1.244 121.676 122.820 0.167 0.000 2.515 284 A HA 0.966 5.286 4.320 0.001 0.000 0.298 284 A C -0.488 177.223 177.584 0.213 0.000 1.059 284 A CA -0.003 52.157 52.037 0.205 0.000 0.698 284 A CB 1.664 20.799 19.000 0.225 0.000 1.289 284 A HN 2.203 nan 8.150 nan 0.000 0.404 285 A N 1.166 124.052 122.820 0.111 0.000 2.475 285 A HA 0.807 5.128 4.320 0.001 0.000 0.301 285 A C -1.265 176.353 177.584 0.057 0.000 1.059 285 A CA -0.423 51.577 52.037 -0.061 0.000 0.710 285 A CB 1.083 19.821 19.000 -0.436 0.000 1.288 285 A HN 0.882 nan 8.150 nan 0.000 0.408 286 L N 1.445 122.721 121.223 0.087 0.000 2.334 286 L HA 0.633 4.973 4.340 0.001 0.000 0.276 286 L C -1.142 175.800 176.870 0.120 0.000 1.014 286 L CA -0.674 54.247 54.840 0.135 0.000 0.815 286 L CB 1.806 44.014 42.059 0.248 0.000 1.268 286 L HN 0.784 nan 8.230 nan 0.000 0.428 287 Y N 0.978 121.225 120.300 -0.088 0.000 2.504 287 Y HA 0.448 4.998 4.550 0.001 0.000 0.344 287 Y C -0.782 174.983 175.900 -0.226 0.000 1.023 287 Y CA -0.902 57.074 58.100 -0.207 0.000 1.020 287 Y CB 2.274 40.515 38.460 -0.364 0.000 1.282 287 Y HN 0.433 nan 8.280 nan 0.000 0.454 288 T N 6.969 120.971 114.554 -0.919 0.000 2.772 288 T HA 0.406 4.757 4.350 0.001 0.000 0.288 288 T C -0.791 173.335 174.700 -0.956 0.000 0.994 288 T CA -0.279 61.447 62.100 -0.624 0.000 0.951 288 T CB -0.192 68.493 68.868 -0.305 0.000 0.933 288 T HN 0.345 nan 8.240 nan 0.000 0.447 289 F N 2.439 122.111 119.950 -0.463 0.000 2.484 289 F HA 0.265 4.792 4.527 0.001 0.000 0.360 289 F C 1.624 177.341 175.800 -0.139 0.000 1.101 289 F CA 0.020 57.857 58.000 -0.272 0.000 1.251 289 F CB 0.887 39.836 39.000 -0.085 0.000 1.132 289 F HN 0.488 nan 8.300 nan 0.000 0.570 290 K N 0.872 121.356 120.400 0.140 0.000 2.412 290 K HA 0.172 4.493 4.320 0.001 0.000 0.202 290 K C -0.194 176.456 176.600 0.084 0.000 1.102 290 K CA 0.070 56.397 56.287 0.067 0.000 1.027 290 K CB 0.656 33.163 32.500 0.012 0.000 0.931 290 K HN 0.482 nan 8.250 nan 0.000 0.557 291 Q N 0.555 120.493 119.800 0.230 0.000 2.389 291 Q HA 0.361 4.701 4.340 0.001 0.000 0.277 291 Q C -2.757 173.467 176.000 0.373 0.000 1.082 291 Q CA -2.034 53.860 55.803 0.151 0.000 0.810 291 Q CB 2.456 31.195 28.738 0.002 0.000 1.374 291 Q HN -0.044 nan 8.270 nan 0.000 0.422 292 P HA 0.611 nan 4.420 nan 0.000 0.279 292 P C -0.161 177.347 177.300 0.346 0.000 1.276 292 P CA 0.111 63.401 63.100 0.317 0.000 0.801 292 P CB 1.178 33.031 31.700 0.254 0.000 1.127 293 G N -1.551 107.391 108.800 0.237 0.000 2.354 293 G HA2 0.067 4.027 3.960 0.001 0.000 0.582 293 G HA3 0.067 4.027 3.960 0.001 0.000 0.582 293 G C -1.504 173.459 174.900 0.105 0.000 1.316 293 G CA -0.740 44.434 45.100 0.124 0.000 0.995 293 G HN 0.401 nan 8.290 nan 0.000 0.573 294 V N 0.782 120.694 119.914 -0.003 0.000 2.498 294 V HA 0.595 4.715 4.120 0.001 0.000 0.279 294 V C -0.311 175.780 176.094 -0.004 0.000 1.048 294 V CA -0.134 62.172 62.300 0.010 0.000 0.967 294 V CB 0.798 32.556 31.823 -0.107 0.000 0.988 294 V HN 0.597 nan 8.190 nan 0.000 0.473 295 Y N 1.973 122.320 120.300 0.079 0.000 2.509 295 Y HA 0.743 5.293 4.550 0.001 0.000 0.341 295 Y C 0.357 176.373 175.900 0.193 0.000 1.038 295 Y CA -0.718 57.480 58.100 0.163 0.000 1.089 295 Y CB 1.977 40.600 38.460 0.271 0.000 1.241 295 Y HN 0.688 nan 8.280 nan 0.000 0.468 296 A N 1.970 125.007 122.820 0.362 0.000 2.330 296 A HA 0.609 4.929 4.320 0.001 0.000 0.327 296 A C -2.162 175.640 177.584 0.363 0.000 1.155 296 A CA -0.593 51.669 52.037 0.374 0.000 0.803 296 A CB 0.510 19.694 19.000 0.306 0.000 1.208 296 A HN 0.666 nan 8.150 nan 0.000 0.477 297 Y N 3.588 124.021 120.300 0.222 0.000 2.328 297 Y HA 0.600 5.151 4.550 0.001 0.000 0.337 297 Y C -1.022 175.030 175.900 0.254 0.000 0.966 297 Y CA -1.212 57.006 58.100 0.197 0.000 1.136 297 Y CB 1.119 39.695 38.460 0.194 0.000 1.170 297 Y HN 0.759 nan 8.280 nan 0.000 0.470 298 L N 2.683 123.750 121.223 -0.259 0.000 2.630 298 L HA 0.539 4.879 4.340 0.001 0.000 0.258 298 L C -1.158 175.592 176.870 -0.201 0.000 1.072 298 L CA -1.389 53.351 54.840 -0.167 0.000 0.885 298 L CB 0.817 42.701 42.059 -0.291 0.000 1.502 298 L HN 0.545 nan 8.230 nan 0.000 0.406 299 N N 0.282 118.900 118.700 -0.138 0.000 2.442 299 N HA 0.059 4.799 4.740 0.001 0.000 0.265 299 N C 0.149 175.578 175.510 -0.135 0.000 1.138 299 N CA 0.206 53.186 53.050 -0.117 0.000 0.956 299 N CB 0.231 38.673 38.487 -0.076 0.000 1.067 299 N HN 0.774 nan 8.380 nan 0.000 0.474 300 H N 3.100 122.076 119.070 -0.157 0.000 2.607 300 H HA 0.046 4.603 4.556 0.001 0.000 0.288 300 H C -0.270 175.008 175.328 -0.084 0.000 1.058 300 H CA 0.049 56.017 56.048 -0.133 0.000 1.178 300 H CB -0.139 29.507 29.762 -0.192 0.000 1.340 300 H HN 0.532 nan 8.280 nan 0.000 0.591 301 N N 1.512 120.232 118.700 0.032 0.000 2.415 301 N HA -0.027 4.713 4.740 0.001 0.000 0.250 301 N C 1.143 176.637 175.510 -0.028 0.000 1.127 301 N CA -0.138 52.928 53.050 0.027 0.000 0.945 301 N CB 0.429 38.924 38.487 0.013 0.000 1.196 301 N HN 0.351 nan 8.380 nan 0.000 0.499 302 L N 3.844 125.058 121.223 -0.016 0.000 2.191 302 L HA -0.130 4.211 4.340 0.001 0.000 0.212 302 L C 1.986 178.907 176.870 0.085 0.000 1.103 302 L CA 0.842 55.696 54.840 0.024 0.000 0.769 302 L CB -0.131 41.966 42.059 0.062 0.000 0.908 302 L HN 0.581 nan 8.230 nan 0.000 0.438 303 I N -0.306 120.284 120.570 0.034 0.000 2.252 303 I HA -0.237 3.934 4.170 0.001 0.000 0.245 303 I C 2.425 178.532 176.117 -0.016 0.000 1.102 303 I CA 1.234 62.548 61.300 0.024 0.000 1.385 303 I CB -0.251 37.753 38.000 0.006 0.000 1.064 303 I HN 0.257 nan 8.210 nan 0.000 0.414 304 E N 1.015 121.187 120.200 -0.047 0.000 2.110 304 E HA -0.214 4.136 4.350 0.001 0.000 0.193 304 E C 2.308 178.808 176.600 -0.166 0.000 0.988 304 E CA 1.325 57.671 56.400 -0.090 0.000 0.804 304 E CB -0.169 29.484 29.700 -0.077 0.000 0.745 304 E HN 0.538 nan 8.360 nan 0.000 0.458 305 A N 0.792 123.480 122.820 -0.219 0.000 1.832 305 A HA -0.100 4.221 4.320 0.001 0.000 0.214 305 A C 1.816 179.130 177.584 -0.451 0.000 1.204 305 A CA 1.103 52.881 52.037 -0.431 0.000 0.606 305 A CB -0.633 18.007 19.000 -0.599 0.000 0.849 305 A HN 0.159 nan 8.150 nan 0.000 0.445 306 F N -0.345 119.523 119.950 -0.136 0.000 2.473 306 F HA 0.098 4.625 4.527 0.001 0.000 0.294 306 F C 2.445 178.191 175.800 -0.090 0.000 1.103 306 F CA 0.944 58.881 58.000 -0.106 0.000 1.442 306 F CB 0.153 39.101 39.000 -0.086 0.000 1.097 306 F HN 0.154 nan 8.300 nan 0.000 0.547 307 E N 0.009 120.251 120.200 0.071 0.000 2.127 307 E HA 0.124 4.474 4.350 0.001 0.000 0.191 307 E C 2.166 178.739 176.600 -0.045 0.000 0.964 307 E CA 0.722 57.131 56.400 0.015 0.000 0.832 307 E CB -0.080 29.621 29.700 0.001 0.000 0.790 307 E HN 0.351 nan 8.360 nan 0.000 0.465 308 L N -0.791 120.383 121.223 -0.081 0.000 2.554 308 L HA 0.264 4.605 4.340 0.001 0.000 0.225 308 L C 1.283 178.085 176.870 -0.114 0.000 1.104 308 L CA 0.644 55.415 54.840 -0.114 0.000 0.866 308 L CB 0.244 42.232 42.059 -0.118 0.000 1.047 308 L HN 0.249 nan 8.230 nan 0.000 0.468 309 G N 0.192 108.895 108.800 -0.161 0.000 2.192 309 G HA2 -0.188 3.772 3.960 0.001 0.000 0.193 309 G HA3 -0.188 3.772 3.960 0.001 0.000 0.193 309 G C 0.423 175.088 174.900 -0.393 0.000 0.999 309 G CA -0.127 44.848 45.100 -0.209 0.000 0.659 309 G HN 0.338 nan 8.290 nan 0.000 0.503 310 A N 0.201 122.726 122.820 -0.491 0.000 3.056 310 A HA 0.882 5.202 4.320 0.001 0.000 0.274 310 A C 0.690 177.528 177.584 -1.242 0.000 1.661 310 A CA 1.227 52.720 52.037 -0.907 0.000 1.363 310 A CB -0.658 18.023 19.000 -0.532 0.000 1.139 310 A HN 2.100 nan 8.150 nan 0.000 0.598 311 A N 0.243 122.375 122.820 -1.146 0.000 2.574 311 A HA 0.865 5.186 4.320 0.001 0.000 0.297 311 A C -0.114 177.276 177.584 -0.324 0.000 1.062 311 A CA 0.034 51.670 52.037 -0.668 0.000 0.686 311 A CB 1.156 19.803 19.000 -0.589 0.000 1.285 311 A HN 1.583 nan 8.150 nan 0.000 0.403 312 G N -0.328 108.504 108.800 0.053 0.000 2.725 312 G HA2 0.673 4.633 3.960 0.001 0.000 0.288 312 G HA3 0.673 4.633 3.960 0.001 0.000 0.288 312 G C -1.447 173.543 174.900 0.150 0.000 1.399 312 G CA -0.536 44.617 45.100 0.088 0.000 0.859 312 G HN 0.845 nan 8.290 nan 0.000 0.479 313 H N -1.155 117.996 119.070 0.136 0.000 2.622 313 H HA 0.594 5.150 4.556 0.001 0.000 0.363 313 H C -0.573 174.813 175.328 0.097 0.000 1.151 313 H CA -0.743 55.383 56.048 0.130 0.000 1.184 313 H CB 2.677 32.493 29.762 0.089 0.000 1.643 313 H HN 0.199 nan 8.280 nan 0.000 0.531 314 I N 1.591 122.323 120.570 0.269 0.000 2.436 314 I HA 0.171 4.342 4.170 0.001 0.000 0.289 314 I C -0.391 175.799 176.117 0.121 0.000 1.010 314 I CA -0.415 60.967 61.300 0.136 0.000 1.098 314 I CB 1.926 40.009 38.000 0.138 0.000 1.266 314 I HN 0.382 nan 8.210 nan 0.000 0.434 315 S N 5.561 121.285 115.700 0.039 0.000 2.438 315 S HA 0.619 5.090 4.470 0.001 0.000 0.316 315 S C -0.676 173.909 174.600 -0.024 0.000 1.084 315 S CA -0.452 57.770 58.200 0.038 0.000 1.107 315 S CB 0.875 64.096 63.200 0.036 0.000 0.981 315 S HN 0.333 nan 8.310 nan 0.000 0.466 316 V N 5.889 125.803 119.914 -0.001 0.000 2.409 316 V HA 0.502 4.622 4.120 0.001 0.000 0.291 316 V C -0.213 175.894 176.094 0.023 0.000 1.020 316 V CA -0.843 61.405 62.300 -0.086 0.000 0.848 316 V CB 1.715 33.420 31.823 -0.197 0.000 0.990 316 V HN 0.766 nan 8.190 nan 0.000 0.430 317 E N 2.543 122.750 120.200 0.011 0.000 2.250 317 E HA 0.828 5.178 4.350 0.001 0.000 0.269 317 E C 0.424 177.062 176.600 0.064 0.000 1.018 317 E CA 0.068 56.497 56.400 0.047 0.000 0.873 317 E CB 2.280 32.002 29.700 0.037 0.000 1.134 317 E HN 0.987 nan 8.360 nan 0.000 0.403 318 G N 0.828 109.677 108.800 0.083 0.000 2.340 318 G HA2 0.008 3.969 3.960 0.001 0.000 0.282 318 G HA3 0.008 3.969 3.960 0.001 0.000 0.282 318 G C -1.357 173.613 174.900 0.116 0.000 1.312 318 G CA -0.653 44.500 45.100 0.088 0.000 0.942 318 G HN 0.459 nan 8.290 nan 0.000 0.495 319 K N -0.030 120.438 120.400 0.113 0.000 2.182 319 K HA 0.451 4.772 4.320 0.001 0.000 0.262 319 K C -0.252 176.455 176.600 0.178 0.000 0.957 319 K CA -0.887 55.484 56.287 0.140 0.000 0.842 319 K CB 1.618 34.176 32.500 0.097 0.000 1.099 319 K HN 0.670 nan 8.250 nan 0.000 0.438 320 W N 4.752 126.083 121.300 0.052 0.000 2.210 320 W HA 0.049 4.709 4.660 0.001 0.000 0.330 320 W C -0.692 175.859 176.519 0.053 0.000 1.334 320 W CA 0.040 57.419 57.345 0.056 0.000 1.227 320 W CB 0.814 30.300 29.460 0.042 0.000 1.178 320 W HN 0.686 nan 8.180 nan 0.000 0.560 321 N N 4.501 122.792 118.700 -0.681 0.000 2.621 321 N HA 0.033 4.773 4.740 0.001 0.000 0.237 321 N C 0.264 175.499 175.510 -0.458 0.000 0.997 321 N CA -0.147 52.655 53.050 -0.414 0.000 0.918 321 N CB 0.451 38.754 38.487 -0.307 0.000 1.122 321 N HN 0.316 nan 8.380 nan 0.000 0.510 322 D N 1.310 121.665 120.400 -0.075 0.000 2.350 322 D HA -0.095 4.545 4.640 0.001 0.000 0.216 322 D C 0.365 176.685 176.300 0.034 0.000 0.968 322 D CA 0.766 54.831 54.000 0.109 0.000 0.894 322 D CB 0.447 41.370 40.800 0.205 0.000 0.909 322 D HN 0.583 nan 8.370 nan 0.000 0.520 323 D N -0.084 120.301 120.400 -0.025 0.000 2.224 323 D HA -0.028 4.612 4.640 0.001 0.000 0.205 323 D C 2.236 178.519 176.300 -0.028 0.000 0.965 323 D CA 0.227 54.219 54.000 -0.013 0.000 0.852 323 D CB 0.241 41.031 40.800 -0.018 0.000 0.947 323 D HN 0.294 nan 8.370 nan 0.000 0.494 324 L N -0.838 120.336 121.223 -0.083 0.000 2.162 324 L HA 0.155 4.496 4.340 0.001 0.000 0.205 324 L C 1.072 177.931 176.870 -0.019 0.000 1.086 324 L CA 0.464 55.262 54.840 -0.071 0.000 0.778 324 L CB 0.237 42.215 42.059 -0.134 0.000 0.928 324 L HN -0.020 nan 8.230 nan 0.000 0.446 325 M N -0.319 119.278 119.600 -0.006 0.000 2.325 325 M HA 0.313 4.794 4.480 0.001 0.000 0.285 325 M C -1.745 174.736 176.300 0.301 0.000 1.119 325 M CA -0.507 54.884 55.300 0.151 0.000 0.959 325 M CB 2.366 35.108 32.600 0.236 0.000 1.737 325 M HN -0.217 nan 8.290 nan 0.000 0.486 326 K N 2.954 123.497 120.400 0.238 0.000 2.501 326 K HA 0.331 4.652 4.320 0.001 0.000 0.252 326 K C -1.582 175.107 176.600 0.148 0.000 0.934 326 K CA -0.550 55.879 56.287 0.237 0.000 0.797 326 K CB 2.541 35.139 32.500 0.162 0.000 1.270 326 K HN 0.826 nan 8.250 nan 0.000 0.431 327 Q N 5.634 125.495 119.800 0.103 0.000 2.323 327 Q HA 0.108 4.448 4.340 0.001 0.000 0.257 327 Q C 0.597 176.622 176.000 0.040 0.000 1.022 327 Q CA -0.398 55.433 55.803 0.047 0.000 0.919 327 Q CB 0.604 29.341 28.738 -0.002 0.000 1.220 327 Q HN 0.627 nan 8.270 nan 0.000 0.427 328 I N 2.670 123.264 120.570 0.040 0.000 2.233 328 I HA -0.080 4.090 4.170 0.001 0.000 0.243 328 I C 0.418 176.547 176.117 0.020 0.000 1.093 328 I CA 1.424 62.744 61.300 0.032 0.000 1.380 328 I CB -0.457 37.562 38.000 0.032 0.000 1.067 328 I HN 0.568 nan 8.210 nan 0.000 0.413 329 K N 1.050 121.458 120.400 0.014 0.000 2.578 329 K HA 0.566 4.887 4.320 0.001 0.000 0.250 329 K C -0.638 175.962 176.600 0.000 0.000 0.955 329 K CA -0.435 55.855 56.287 0.006 0.000 0.825 329 K CB 2.792 35.295 32.500 0.006 0.000 1.151 329 K HN -0.028 nan 8.250 nan 0.000 0.432 330 A N 3.775 126.591 122.820 -0.007 0.000 2.429 330 A HA 0.328 4.648 4.320 0.001 0.000 0.242 330 A C -2.013 175.565 177.584 -0.011 0.000 1.088 330 A CA -0.753 51.276 52.037 -0.014 0.000 0.784 330 A CB -0.710 18.277 19.000 -0.022 0.000 1.038 330 A HN 0.405 nan 8.150 nan 0.000 0.501 331 P HA 0.359 nan 4.420 nan 0.000 0.261 331 P C -0.391 176.902 177.300 -0.011 0.000 1.183 331 P CA 1.005 64.097 63.100 -0.012 0.000 0.761 331 P CB 0.537 32.227 31.700 -0.016 0.000 0.785 332 A N 4.179 126.994 122.820 -0.009 0.000 2.610 332 A HA 0.682 5.002 4.320 0.001 0.000 0.291 332 A C -2.735 174.845 177.584 -0.006 0.000 1.086 332 A CA -1.231 50.801 52.037 -0.008 0.000 0.677 332 A CB -0.307 18.690 19.000 -0.006 0.000 1.278 332 A HN 0.345 nan 8.150 nan 0.000 0.414 333 P HA 0.332 nan 4.420 nan 0.000 0.266 333 P C -0.509 176.788 177.300 -0.004 0.000 1.195 333 P CA 0.109 63.206 63.100 -0.005 0.000 0.768 333 P CB 0.161 31.858 31.700 -0.005 0.000 0.838 334 I N 4.704 125.272 120.570 -0.004 0.000 2.648 334 I HA 0.074 4.244 4.170 0.001 0.000 0.284 334 I C -1.385 174.731 176.117 -0.002 0.000 1.153 334 I CA -1.488 59.810 61.300 -0.003 0.000 1.426 334 I CB 0.108 38.106 38.000 -0.003 0.000 1.381 334 I HN 0.325 nan 8.210 nan 0.000 0.571 335 P HA 0.282 nan 4.420 nan 0.000 0.276 335 P C -0.841 176.459 177.300 -0.001 0.000 1.235 335 P CA -0.294 62.805 63.100 -0.001 0.000 0.772 335 P CB 1.266 32.966 31.700 -0.000 0.000 0.871 336 A N 0.000 122.819 122.820 -0.001 0.000 2.254 336 A HA 0.000 4.320 4.320 0.001 0.000 0.244 336 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 336 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486