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 3e15_1_D DATA FIRST_RESID 2 DATA SEQUENCE DCQALAKSLE QXNHLHNVKY LEAKDLTDFN QKSAYYICHQ IAEKQLSKEG DATA SEQUENCE GHVVIGLSGG KTPIDVYKNI ALVKDIKIDT SKLIFFIIDE RYKRDDHKFS DATA SEQUENCE NYNNIKFLFE SLKINEKEQL YRPDTSKNIV ECVRDYNEKI KNXVKKYTKV DATA SEQUENCE DIAILGXGSD FHIASLFPNI FFNIYXNNYQ NSYIYDESSI KVANXXDTSD DATA SEQUENCE NDNLDLLKEY VYFTTTNNFD VRKRITVSLD LLGNASSKIF LLNSTDKLDL DATA SEQUENCE WKNXLLKSYV DVNYCLYPAV YLIDSXNTTV VTCGYTNYPQ XLEDIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.229 176.300 -0.118 0.000 2.045 2 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 2 D CB 0.000 40.766 40.800 -0.058 0.000 0.688 3 C N 1.866 121.120 119.300 -0.076 0.000 2.411 3 C HA -0.136 4.324 4.460 -0.000 0.000 0.279 3 C C 2.939 177.834 174.990 -0.158 0.000 1.288 3 C CA 2.066 61.014 59.018 -0.116 0.000 1.764 3 C CB -1.079 26.753 27.740 0.153 0.000 1.974 3 C HN 0.800 nan 8.230 nan 0.000 0.498 4 Q N 0.113 119.874 119.800 -0.064 0.000 2.046 4 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 4 Q C 2.333 178.278 176.000 -0.092 0.000 0.975 4 Q CA 2.052 57.830 55.803 -0.043 0.000 0.836 4 Q CB -1.086 27.646 28.738 -0.011 0.000 0.896 4 Q HN 0.752 nan 8.270 nan 0.000 0.428 5 A N 0.412 123.168 122.820 -0.108 0.000 1.948 5 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 5 A C 2.410 179.881 177.584 -0.188 0.000 1.177 5 A CA 1.652 53.619 52.037 -0.116 0.000 0.636 5 A CB -0.442 18.500 19.000 -0.097 0.000 0.815 5 A HN 0.596 nan 8.150 nan 0.000 0.449 6 L N -1.192 119.823 121.223 -0.347 0.000 2.131 6 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 6 L C 3.080 179.648 176.870 -0.503 0.000 1.087 6 L CA 0.780 55.286 54.840 -0.557 0.000 0.767 6 L CB -0.526 40.903 42.059 -1.050 0.000 0.917 6 L HN 0.422 nan 8.230 nan 0.000 0.441 7 A N 0.442 123.017 122.820 -0.407 0.000 1.948 7 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 7 A C 2.297 179.877 177.584 -0.006 0.000 1.177 7 A CA 1.857 53.881 52.037 -0.023 0.000 0.636 7 A CB -0.333 18.715 19.000 0.079 0.000 0.815 7 A HN 0.358 nan 8.150 nan 0.000 0.449 8 K N -0.370 120.002 120.400 -0.046 0.000 2.167 8 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 8 K C 2.259 178.848 176.600 -0.019 0.000 1.052 8 K CA 1.055 57.332 56.287 -0.018 0.000 0.956 8 K CB -0.095 32.391 32.500 -0.023 0.000 0.735 8 K HN 0.400 nan 8.250 nan 0.000 0.451 9 S N 1.733 117.402 115.700 -0.052 0.000 2.370 9 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 9 S C 1.837 176.428 174.600 -0.014 0.000 1.033 9 S CA 1.038 59.212 58.200 -0.043 0.000 1.011 9 S CB -0.221 62.932 63.200 -0.079 0.000 0.852 9 S HN 0.221 nan 8.310 nan 0.000 0.457 10 L N 1.064 122.295 121.223 0.015 0.000 2.191 10 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 10 L C 2.294 179.201 176.870 0.062 0.000 1.103 10 L CA 1.240 56.117 54.840 0.063 0.000 0.769 10 L CB -0.654 41.498 42.059 0.156 0.000 0.908 10 L HN 0.401 nan 8.230 nan 0.000 0.438 11 E N -0.003 120.229 120.200 0.053 0.000 2.216 11 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 11 E C 1.463 178.096 176.600 0.055 0.000 0.988 11 E CA 0.517 56.954 56.400 0.061 0.000 0.834 11 E CB 0.020 29.751 29.700 0.051 0.000 0.772 11 E HN 0.587 nan 8.360 nan 0.000 0.479 15 H N 0.610 119.763 119.070 0.139 0.000 2.495 15 H HA 0.758 5.314 4.556 -0.000 0.000 0.348 15 H C -1.221 174.201 175.328 0.156 0.000 1.113 15 H CA -0.526 55.604 56.048 0.138 0.000 1.195 15 H CB 1.626 31.432 29.762 0.073 0.000 1.521 15 H HN 0.311 nan 8.280 nan 0.000 0.509 16 L N 3.120 124.524 121.223 0.301 0.000 2.580 16 L HA 0.231 4.571 4.340 -0.000 0.000 0.266 16 L C -0.501 176.471 176.870 0.170 0.000 0.955 16 L CA -0.105 54.855 54.840 0.199 0.000 0.886 16 L CB 0.645 42.799 42.059 0.159 0.000 1.263 16 L HN 0.972 nan 8.230 nan 0.000 0.406 17 H N 5.232 124.253 119.070 -0.081 0.000 2.756 17 H HA -0.175 4.380 4.556 -0.000 0.000 0.315 17 H C 0.156 175.468 175.328 -0.027 0.000 1.210 17 H CA 1.046 56.996 56.048 -0.164 0.000 1.150 17 H CB -0.214 29.218 29.762 -0.549 0.000 1.463 17 H HN 0.959 nan 8.280 nan 0.000 0.427 18 N N -2.176 116.523 118.700 -0.003 0.000 2.878 18 N HA -0.166 4.574 4.740 -0.000 0.000 0.247 18 N C -0.464 175.088 175.510 0.069 0.000 1.021 18 N CA 1.092 54.154 53.050 0.020 0.000 0.873 18 N CB -1.106 37.344 38.487 -0.061 0.000 1.128 18 N HN 0.230 nan 8.380 nan 0.000 0.571 19 V N 0.684 120.650 119.914 0.088 0.000 2.555 19 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 19 V C 0.521 176.507 176.094 -0.180 0.000 1.038 19 V CA -0.775 61.505 62.300 -0.033 0.000 0.887 19 V CB 2.305 34.120 31.823 -0.013 0.000 0.991 19 V HN -0.023 nan 8.190 nan 0.000 0.434 20 K N 3.579 123.791 120.400 -0.312 0.000 2.172 20 K HA 0.581 4.901 4.320 -0.000 0.000 0.276 20 K C -1.545 174.727 176.600 -0.547 0.000 1.013 20 K CA -0.326 55.697 56.287 -0.440 0.000 0.913 20 K CB 1.110 33.361 32.500 -0.416 0.000 1.055 20 K HN 0.562 nan 8.250 nan 0.000 0.461 21 Y N 2.042 122.249 120.300 -0.156 0.000 2.341 21 Y HA 0.358 4.907 4.550 -0.000 0.000 0.338 21 Y C -0.659 175.162 175.900 -0.132 0.000 0.965 21 Y CA -1.104 56.941 58.100 -0.092 0.000 1.108 21 Y CB 1.401 39.873 38.460 0.020 0.000 1.180 21 Y HN 0.324 nan 8.280 nan 0.000 0.458 22 L N 3.982 125.178 121.223 -0.045 0.000 2.316 22 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 22 L C -0.575 176.282 176.870 -0.022 0.000 1.006 22 L CA -0.606 54.171 54.840 -0.105 0.000 0.836 22 L CB 1.298 43.180 42.059 -0.296 0.000 1.221 22 L HN 0.644 nan 8.230 nan 0.000 0.418 23 E N 3.493 123.704 120.200 0.019 0.000 2.200 23 E HA 0.687 5.036 4.350 -0.000 0.000 0.283 23 E C -0.965 175.654 176.600 0.032 0.000 1.015 23 E CA -0.489 55.942 56.400 0.053 0.000 0.819 23 E CB 1.196 30.938 29.700 0.070 0.000 1.081 23 E HN 0.802 nan 8.360 nan 0.000 0.397 24 A N 4.053 126.916 122.820 0.072 0.000 2.320 24 A HA 0.336 4.656 4.320 -0.000 0.000 0.334 24 A C 0.147 177.771 177.584 0.066 0.000 1.147 24 A CA -0.577 51.507 52.037 0.077 0.000 0.820 24 A CB 1.163 20.271 19.000 0.181 0.000 1.218 24 A HN 0.778 nan 8.150 nan 0.000 0.482 25 K N -0.111 120.314 120.400 0.042 0.000 2.262 25 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 25 K C -0.564 176.046 176.600 0.016 0.000 1.049 25 K CA 1.361 57.662 56.287 0.024 0.000 0.979 25 K CB 0.174 32.681 32.500 0.012 0.000 0.773 25 K HN 0.936 nan 8.250 nan 0.000 0.474 26 D N -2.961 117.456 120.400 0.029 0.000 2.738 26 D HA 0.055 4.694 4.640 -0.000 0.000 0.308 26 D C 0.279 176.606 176.300 0.045 0.000 1.311 26 D CA -0.768 53.238 54.000 0.011 0.000 0.799 26 D CB 0.168 40.968 40.800 0.001 0.000 1.332 26 D HN -0.246 nan 8.370 nan 0.000 0.441 27 L N -0.511 120.719 121.223 0.011 0.000 2.093 27 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 27 L C 1.934 178.861 176.870 0.095 0.000 1.085 27 L CA 1.673 56.529 54.840 0.026 0.000 0.755 27 L CB -0.570 41.462 42.059 -0.044 0.000 0.904 27 L HN 0.585 nan 8.230 nan 0.000 0.435 28 T N -1.191 113.396 114.554 0.054 0.000 2.708 28 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 28 T C 1.477 176.215 174.700 0.065 0.000 1.037 28 T CA 1.752 63.884 62.100 0.053 0.000 1.146 28 T CB -0.247 68.636 68.868 0.024 0.000 0.865 28 T HN 0.324 nan 8.240 nan 0.000 0.435 29 D N 0.234 120.669 120.400 0.059 0.000 2.144 29 D HA -0.092 4.547 4.640 -0.000 0.000 0.199 29 D C 1.746 178.081 176.300 0.058 0.000 0.984 29 D CA 0.693 54.716 54.000 0.039 0.000 0.834 29 D CB -0.335 40.481 40.800 0.028 0.000 0.955 29 D HN 0.329 nan 8.370 nan 0.000 0.465 30 F N 1.014 120.947 119.950 -0.027 0.000 2.065 30 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 30 F C 1.996 177.791 175.800 -0.008 0.000 1.112 30 F CA 1.626 59.609 58.000 -0.027 0.000 1.212 30 F CB -0.318 38.657 39.000 -0.042 0.000 0.975 30 F HN -0.032 nan 8.300 nan 0.000 0.476 31 N N 0.196 119.002 118.700 0.177 0.000 2.188 31 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 31 N C 1.814 177.332 175.510 0.013 0.000 1.018 31 N CA 1.417 54.525 53.050 0.098 0.000 0.858 31 N CB -0.535 38.032 38.487 0.133 0.000 0.989 31 N HN 0.530 nan 8.380 nan 0.000 0.426 32 Q N 0.810 120.620 119.800 0.018 0.000 2.046 32 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 32 Q C 1.874 177.884 176.000 0.016 0.000 0.975 32 Q CA 1.070 56.886 55.803 0.023 0.000 0.836 32 Q CB -0.018 28.724 28.738 0.005 0.000 0.896 32 Q HN 0.317 nan 8.270 nan 0.000 0.428 33 K N 0.144 120.512 120.400 -0.053 0.000 2.063 33 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 33 K C 2.333 178.912 176.600 -0.034 0.000 1.048 33 K CA 1.377 57.629 56.287 -0.059 0.000 0.928 33 K CB -0.031 32.392 32.500 -0.129 0.000 0.713 33 K HN 0.018 nan 8.250 nan 0.000 0.442 34 S N 0.684 116.271 115.700 -0.188 0.000 2.355 34 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 34 S C 2.104 176.730 174.600 0.043 0.000 1.031 34 S CA 1.224 59.321 58.200 -0.171 0.000 0.993 34 S CB -0.201 62.758 63.200 -0.402 0.000 0.859 34 S HN 0.440 nan 8.310 nan 0.000 0.453 35 A N 0.400 123.260 122.820 0.066 0.000 1.902 35 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 35 A C 1.961 179.649 177.584 0.174 0.000 1.181 35 A CA 1.629 53.744 52.037 0.129 0.000 0.623 35 A CB -0.982 18.097 19.000 0.132 0.000 0.818 35 A HN 0.572 nan 8.150 nan 0.000 0.443 36 Y N -1.440 118.905 120.300 0.075 0.000 2.114 36 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 36 Y C 2.295 178.283 175.900 0.146 0.000 1.143 36 Y CA 2.225 60.389 58.100 0.108 0.000 1.135 36 Y CB -0.646 37.830 38.460 0.027 0.000 0.980 36 Y HN 0.432 nan 8.280 nan 0.000 0.499 37 Y N 0.233 120.602 120.300 0.115 0.000 2.165 37 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 37 Y C 2.133 178.043 175.900 0.016 0.000 1.155 37 Y CA 1.882 60.002 58.100 0.034 0.000 1.164 37 Y CB -0.629 37.839 38.460 0.013 0.000 0.978 37 Y HN 0.186 nan 8.280 nan 0.000 0.513 38 I N -1.276 119.303 120.570 0.015 0.000 2.179 38 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 38 I C 2.511 178.569 176.117 -0.099 0.000 1.088 38 I CA 1.355 62.618 61.300 -0.063 0.000 1.357 38 I CB -0.628 37.404 38.000 0.055 0.000 1.051 38 I HN 0.285 nan 8.210 nan 0.000 0.409 39 C N -0.328 118.939 119.300 -0.055 0.000 2.429 39 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 39 C C 2.742 177.613 174.990 -0.199 0.000 1.262 39 C CA 0.635 59.592 59.018 -0.102 0.000 1.733 39 C CB -1.425 26.266 27.740 -0.081 0.000 2.010 39 C HN 0.491 nan 8.230 nan 0.000 0.483 40 H N -0.031 118.843 119.070 -0.327 0.000 2.423 40 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 40 H C 2.340 177.501 175.328 -0.278 0.000 1.075 40 H CA 1.080 56.937 56.048 -0.318 0.000 1.342 40 H CB -0.070 29.466 29.762 -0.376 0.000 1.395 40 H HN 0.560 nan 8.280 nan 0.000 0.530 41 Q N 0.686 120.326 119.800 -0.265 0.000 2.084 41 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 41 Q C 2.566 178.459 176.000 -0.178 0.000 0.978 41 Q CA 0.786 56.425 55.803 -0.273 0.000 0.844 41 Q CB -0.229 28.282 28.738 -0.379 0.000 0.898 41 Q HN 0.537 nan 8.270 nan 0.000 0.426 42 I N 0.620 121.091 120.570 -0.164 0.000 2.226 42 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 42 I C 2.354 178.387 176.117 -0.139 0.000 1.100 42 I CA 1.047 62.265 61.300 -0.137 0.000 1.374 42 I CB -0.388 37.540 38.000 -0.119 0.000 1.057 42 I HN 0.066 nan 8.210 nan 0.000 0.413 43 A N 0.386 123.104 122.820 -0.169 0.000 1.902 43 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 43 A C 2.207 179.715 177.584 -0.127 0.000 1.181 43 A CA 1.700 53.634 52.037 -0.171 0.000 0.623 43 A CB -0.571 18.273 19.000 -0.260 0.000 0.818 43 A HN 0.438 nan 8.150 nan 0.000 0.443 44 E N -0.296 119.834 120.200 -0.115 0.000 2.077 44 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 44 E C 1.993 178.553 176.600 -0.067 0.000 0.989 44 E CA 1.164 57.518 56.400 -0.077 0.000 0.800 44 E CB -0.073 29.588 29.700 -0.066 0.000 0.746 44 E HN 0.374 nan 8.360 nan 0.000 0.452 45 K N 0.654 121.008 120.400 -0.077 0.000 2.057 45 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 45 K C 2.159 178.722 176.600 -0.061 0.000 1.050 45 K CA 0.962 57.211 56.287 -0.062 0.000 0.935 45 K CB -0.243 32.216 32.500 -0.069 0.000 0.715 45 K HN 0.159 nan 8.250 nan 0.000 0.439 46 Q N 0.919 120.671 119.800 -0.079 0.000 2.124 46 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 46 Q C 2.092 178.051 176.000 -0.068 0.000 0.977 46 Q CA 1.000 56.754 55.803 -0.082 0.000 0.850 46 Q CB -0.062 28.615 28.738 -0.102 0.000 0.901 46 Q HN 0.188 nan 8.270 nan 0.000 0.429 47 L N -0.256 120.929 121.223 -0.063 0.000 2.275 47 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 47 L C 1.354 178.202 176.870 -0.037 0.000 1.119 47 L CA 1.513 56.322 54.840 -0.051 0.000 0.790 47 L CB 0.098 42.127 42.059 -0.050 0.000 0.919 47 L HN 0.034 nan 8.230 nan 0.000 0.443 48 S N -1.646 114.034 115.700 -0.032 0.000 2.539 48 S HA 0.167 4.637 4.470 -0.000 0.000 0.221 48 S C 0.400 174.991 174.600 -0.015 0.000 0.987 48 S CA -0.325 57.863 58.200 -0.021 0.000 0.929 48 S CB 0.084 63.273 63.200 -0.017 0.000 0.832 48 S HN 0.172 nan 8.310 nan 0.000 0.492 49 K N 3.402 123.792 120.400 -0.018 0.000 2.276 49 K HA 0.159 4.479 4.320 -0.000 0.000 0.285 49 K C -0.196 176.406 176.600 0.003 0.000 1.062 49 K CA -0.345 55.940 56.287 -0.003 0.000 0.918 49 K CB 0.404 32.902 32.500 -0.004 0.000 1.055 49 K HN 0.112 nan 8.250 nan 0.000 0.477 50 E N 3.199 123.408 120.200 0.016 0.000 2.498 50 E HA 0.048 4.398 4.350 -0.000 0.000 0.252 50 E C 0.393 177.022 176.600 0.048 0.000 1.025 50 E CA 1.129 57.542 56.400 0.022 0.000 0.938 50 E CB -0.193 29.521 29.700 0.023 0.000 0.947 50 E HN 0.877 nan 8.360 nan 0.000 0.478 51 G N 3.155 111.972 108.800 0.029 0.000 2.213 51 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 51 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 51 G C 0.911 175.762 174.900 -0.083 0.000 0.991 51 G CA 0.165 45.293 45.100 0.047 0.000 0.629 51 G HN 1.532 nan 8.290 nan 0.000 0.517 52 G N -0.808 107.943 108.800 -0.083 0.000 2.184 52 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.264 52 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.264 52 G C 0.187 174.953 174.900 -0.224 0.000 0.975 52 G CA 0.898 45.898 45.100 -0.167 0.000 0.642 52 G HN 1.333 nan 8.290 nan 0.000 0.536 53 H N 0.061 119.120 119.070 -0.018 0.000 2.742 53 H HA 0.450 5.006 4.556 -0.000 0.000 0.302 53 H C -0.078 175.182 175.328 -0.114 0.000 1.069 53 H CA 0.134 56.142 56.048 -0.067 0.000 1.446 53 H CB 1.451 31.218 29.762 0.007 0.000 1.462 53 H HN 0.106 nan 8.280 nan 0.000 0.499 54 V N 5.054 124.916 119.914 -0.086 0.000 2.417 54 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 54 V C 0.257 176.220 176.094 -0.217 0.000 1.024 54 V CA -0.827 61.395 62.300 -0.130 0.000 0.861 54 V CB 1.954 33.691 31.823 -0.144 0.000 0.985 54 V HN 0.434 nan 8.190 nan 0.000 0.436 55 V N 6.727 126.547 119.914 -0.157 0.000 2.364 55 V HA 0.483 4.603 4.120 -0.000 0.000 0.272 55 V C -0.192 175.875 176.094 -0.045 0.000 1.036 55 V CA -0.191 62.029 62.300 -0.133 0.000 0.880 55 V CB 1.132 32.910 31.823 -0.075 0.000 0.991 55 V HN 0.682 nan 8.190 nan 0.000 0.460 56 I N 4.098 124.606 120.570 -0.103 0.000 2.418 56 I HA 0.602 4.772 4.170 -0.000 0.000 0.287 56 I C 0.724 176.773 176.117 -0.114 0.000 1.008 56 I CA -0.180 61.068 61.300 -0.086 0.000 1.104 56 I CB 1.915 39.804 38.000 -0.184 0.000 1.264 56 I HN 0.665 nan 8.210 nan 0.000 0.438 57 G N 6.975 115.591 108.800 -0.307 0.000 2.332 57 G HA2 0.714 4.674 3.960 -0.000 0.000 0.310 57 G HA3 0.714 4.674 3.960 -0.000 0.000 0.310 57 G C -0.772 173.905 174.900 -0.372 0.000 1.123 57 G CA -0.441 44.072 45.100 -0.979 0.000 0.873 57 G HN 0.437 nan 8.290 nan 0.000 0.460 58 L N 1.690 122.736 121.223 -0.295 0.000 2.341 58 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 58 L C 0.254 177.155 176.870 0.052 0.000 1.005 58 L CA -0.721 54.101 54.840 -0.031 0.000 0.818 58 L CB 2.156 44.181 42.059 -0.057 0.000 1.259 58 L HN 0.413 nan 8.230 nan 0.000 0.418 59 S N 0.509 116.301 115.700 0.153 0.000 2.654 59 S HA 0.691 5.161 4.470 -0.000 0.000 0.283 59 S C 0.312 175.037 174.600 0.207 0.000 1.180 59 S CA -0.466 57.825 58.200 0.151 0.000 1.021 59 S CB 1.883 65.143 63.200 0.099 0.000 1.018 59 S HN 0.764 nan 8.310 nan 0.000 0.532 60 G N -0.453 108.449 108.800 0.170 0.000 2.583 60 G HA2 0.724 4.684 3.960 -0.000 0.000 0.280 60 G HA3 0.724 4.684 3.960 -0.000 0.000 0.280 60 G C 0.130 175.092 174.900 0.102 0.000 1.376 60 G CA -0.286 44.908 45.100 0.157 0.000 1.043 60 G HN 1.294 nan 8.290 nan 0.000 0.538 61 G N -1.489 107.368 108.800 0.094 0.000 2.619 61 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 61 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 61 G C 0.643 175.557 174.900 0.024 0.000 1.256 61 G CA 0.360 45.501 45.100 0.068 0.000 0.826 61 G HN 0.711 nan 8.290 nan 0.000 0.619 62 K N -0.616 119.796 120.400 0.020 0.000 2.097 62 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 62 K C 2.621 179.200 176.600 -0.035 0.000 1.049 62 K CA 2.349 58.634 56.287 -0.003 0.000 0.933 62 K CB -0.437 32.061 32.500 -0.003 0.000 0.717 62 K HN 0.590 nan 8.250 nan 0.000 0.442 63 T N 1.223 115.753 114.554 -0.040 0.000 2.674 63 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 63 T C -1.197 173.455 174.700 -0.080 0.000 1.039 63 T CA 1.359 63.434 62.100 -0.041 0.000 1.150 63 T CB -0.800 68.049 68.868 -0.031 0.000 0.864 63 T HN 0.271 nan 8.240 nan 0.000 0.427 64 P HA 0.085 nan 4.420 nan 0.000 0.217 64 P C 1.442 178.184 177.300 -0.930 0.000 1.150 64 P CA 0.751 63.531 63.100 -0.532 0.000 0.832 64 P CB -0.156 31.276 31.700 -0.447 0.000 0.787 65 I N -0.077 120.234 120.570 -0.433 0.000 2.163 65 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 65 I C 1.747 177.859 176.117 -0.007 0.000 1.085 65 I CA 1.630 62.860 61.300 -0.116 0.000 1.347 65 I CB -0.641 37.414 38.000 0.092 0.000 1.044 65 I HN -0.077 nan 8.210 nan 0.000 0.408 66 D N 0.198 120.573 120.400 -0.041 0.000 2.178 66 D HA -0.128 4.511 4.640 -0.000 0.000 0.201 66 D C 2.284 178.608 176.300 0.040 0.000 0.980 66 D CA 1.023 55.029 54.000 0.009 0.000 0.842 66 D CB -0.164 40.643 40.800 0.012 0.000 0.948 66 D HN 0.178 nan 8.370 nan 0.000 0.472 67 V N 0.683 120.588 119.914 -0.016 0.000 2.323 67 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 67 V C 2.076 178.256 176.094 0.143 0.000 1.041 67 V CA 1.146 63.462 62.300 0.027 0.000 1.025 67 V CB -0.642 31.159 31.823 -0.037 0.000 0.656 67 V HN 0.114 nan 8.190 nan 0.000 0.451 68 Y N 1.047 121.407 120.300 0.099 0.000 2.207 68 Y HA -0.203 4.346 4.550 -0.000 0.000 0.287 68 Y C 2.408 178.419 175.900 0.185 0.000 1.156 68 Y CA 0.807 58.949 58.100 0.071 0.000 1.182 68 Y CB -1.072 37.359 38.460 -0.048 0.000 0.979 68 Y HN 0.263 nan 8.280 nan 0.000 0.521 69 K N -0.015 120.634 120.400 0.414 0.000 2.211 69 K HA -0.163 4.156 4.320 -0.000 0.000 0.204 69 K C 1.453 178.155 176.600 0.169 0.000 1.047 69 K CA 1.314 57.765 56.287 0.273 0.000 0.935 69 K CB -0.171 32.368 32.500 0.066 0.000 0.728 69 K HN 0.435 nan 8.250 nan 0.000 0.452 70 N N 0.422 119.213 118.700 0.152 0.000 2.373 70 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 70 N C 1.618 177.203 175.510 0.125 0.000 1.082 70 N CA 0.330 53.450 53.050 0.116 0.000 0.885 70 N CB 0.275 38.821 38.487 0.098 0.000 0.977 70 N HN 0.158 nan 8.380 nan 0.000 0.462 71 I N 1.634 122.288 120.570 0.141 0.000 2.163 71 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 71 I C 2.400 178.570 176.117 0.088 0.000 1.085 71 I CA 0.996 62.364 61.300 0.114 0.000 1.347 71 I CB -0.280 37.780 38.000 0.100 0.000 1.044 71 I HN 0.056 nan 8.210 nan 0.000 0.408 72 A N 0.428 123.298 122.820 0.084 0.000 2.125 72 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 72 A C 2.139 179.763 177.584 0.067 0.000 1.156 72 A CA 1.215 53.292 52.037 0.067 0.000 0.671 72 A CB -0.684 18.357 19.000 0.069 0.000 0.794 72 A HN 0.469 nan 8.150 nan 0.000 0.459 73 L N -0.363 120.907 121.223 0.079 0.000 2.558 73 L HA 0.076 4.416 4.340 -0.000 0.000 0.225 73 L C -0.016 176.911 176.870 0.095 0.000 1.128 73 L CA -0.270 54.616 54.840 0.076 0.000 0.868 73 L CB 0.063 42.166 42.059 0.072 0.000 1.006 73 L HN 0.060 nan 8.230 nan 0.000 0.454 74 V N 0.633 120.613 119.914 0.110 0.000 2.488 74 V HA 0.047 4.167 4.120 -0.000 0.000 0.277 74 V C 0.679 176.832 176.094 0.098 0.000 1.046 74 V CA 0.185 62.572 62.300 0.145 0.000 0.986 74 V CB 1.406 33.320 31.823 0.152 0.000 0.989 74 V HN 0.185 nan 8.190 nan 0.000 0.475 75 K N 2.298 122.767 120.400 0.116 0.000 2.424 75 K HA 0.088 4.408 4.320 -0.000 0.000 0.198 75 K C 1.394 178.035 176.600 0.069 0.000 1.190 75 K CA 0.354 56.686 56.287 0.075 0.000 0.935 75 K CB 0.036 32.578 32.500 0.070 0.000 1.087 75 K HN 0.806 nan 8.250 nan 0.000 0.524 76 D N 0.525 121.002 120.400 0.129 0.000 2.348 76 D HA -0.060 4.580 4.640 -0.000 0.000 0.248 76 D C -0.288 176.032 176.300 0.034 0.000 1.142 76 D CA 0.167 54.242 54.000 0.126 0.000 0.904 76 D CB -0.160 40.781 40.800 0.234 0.000 0.901 76 D HN 0.011 nan 8.370 nan 0.000 0.523 77 I N 0.103 120.637 120.570 -0.061 0.000 2.533 77 I HA 0.264 4.433 4.170 -0.000 0.000 0.290 77 I C -1.002 175.027 176.117 -0.147 0.000 1.056 77 I CA -1.530 59.634 61.300 -0.226 0.000 1.057 77 I CB 1.858 39.582 38.000 -0.460 0.000 1.240 77 I HN -0.226 nan 8.210 nan 0.000 0.423 78 K N 8.107 128.423 120.400 -0.141 0.000 2.273 78 K HA 0.544 4.864 4.320 -0.000 0.000 0.287 78 K C -0.978 175.554 176.600 -0.114 0.000 1.089 78 K CA -0.055 56.173 56.287 -0.099 0.000 0.909 78 K CB 0.607 33.061 32.500 -0.077 0.000 1.123 78 K HN 0.462 nan 8.250 nan 0.000 0.473 79 I N 1.664 122.178 120.570 -0.093 0.000 2.509 79 I HA 0.079 4.248 4.170 -0.000 0.000 0.293 79 I C -0.372 175.709 176.117 -0.061 0.000 1.020 79 I CA -0.865 60.383 61.300 -0.086 0.000 1.088 79 I CB 1.891 39.842 38.000 -0.081 0.000 1.267 79 I HN 0.483 nan 8.210 nan 0.000 0.430 80 D N 4.097 124.455 120.400 -0.068 0.000 2.441 80 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 80 D C 1.261 177.532 176.300 -0.048 0.000 1.156 80 D CA -0.226 53.739 54.000 -0.058 0.000 0.896 80 D CB 1.040 41.794 40.800 -0.078 0.000 1.028 80 D HN 0.680 nan 8.370 nan 0.000 0.509 81 T N -0.164 114.382 114.554 -0.013 0.000 3.007 81 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 81 T C 1.796 176.516 174.700 0.033 0.000 1.107 81 T CA 1.117 63.233 62.100 0.027 0.000 1.118 81 T CB -0.265 68.641 68.868 0.062 0.000 0.889 81 T HN 0.281 nan 8.240 nan 0.000 0.506 82 S N 1.529 117.234 115.700 0.009 0.000 2.474 82 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 82 S C 1.720 176.331 174.600 0.018 0.000 0.997 82 S CA 0.341 58.553 58.200 0.020 0.000 0.949 82 S CB -0.374 62.832 63.200 0.010 0.000 0.766 82 S HN 0.606 nan 8.310 nan 0.000 0.517 83 K N 0.474 120.845 120.400 -0.048 0.000 2.358 83 K HA 0.368 4.688 4.320 -0.000 0.000 0.197 83 K C -0.177 176.402 176.600 -0.035 0.000 1.025 83 K CA -0.211 56.008 56.287 -0.114 0.000 1.104 83 K CB 0.151 32.411 32.500 -0.401 0.000 0.855 83 K HN 0.377 nan 8.250 nan 0.000 0.531 84 L N 1.953 123.131 121.223 -0.075 0.000 2.439 84 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 84 L C 0.087 176.794 176.870 -0.272 0.000 1.179 84 L CA -0.107 54.590 54.840 -0.238 0.000 0.828 84 L CB 0.398 42.276 42.059 -0.302 0.000 1.106 84 L HN -0.035 nan 8.230 nan 0.000 0.467 85 I N 2.473 122.766 120.570 -0.462 0.000 2.466 85 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 85 I C -0.490 175.391 176.117 -0.395 0.000 1.026 85 I CA -0.230 60.866 61.300 -0.340 0.000 1.078 85 I CB 1.660 39.357 38.000 -0.505 0.000 1.249 85 I HN 0.332 nan 8.210 nan 0.000 0.429 86 F N 6.367 126.362 119.950 0.076 0.000 2.538 86 F HA 0.673 5.200 4.527 -0.000 0.000 0.325 86 F C -0.021 175.957 175.800 0.297 0.000 1.066 86 F CA -0.694 57.374 58.000 0.114 0.000 0.946 86 F CB 1.932 40.957 39.000 0.041 0.000 1.199 86 F HN 0.340 nan 8.300 nan 0.000 0.473 87 F N 0.639 120.776 119.950 0.311 0.000 2.626 87 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 87 F C -1.722 174.264 175.800 0.310 0.000 1.088 87 F CA -1.614 56.569 58.000 0.304 0.000 0.949 87 F CB 0.838 39.969 39.000 0.219 0.000 1.322 87 F HN 0.103 nan 8.300 nan 0.000 0.461 88 I N 3.864 124.677 120.570 0.405 0.000 2.337 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 88 I C 1.144 177.476 176.117 0.358 0.000 1.046 88 I CA -0.163 61.296 61.300 0.266 0.000 1.324 88 I CB 0.995 39.142 38.000 0.245 0.000 1.409 88 I HN 0.851 nan 8.210 nan 0.000 0.494 89 I N 4.356 125.007 120.570 0.135 0.000 2.252 89 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 89 I C 0.691 177.008 176.117 0.333 0.000 1.102 89 I CA 1.391 62.835 61.300 0.240 0.000 1.385 89 I CB 0.106 38.163 38.000 0.096 0.000 1.064 89 I HN 0.676 nan 8.210 nan 0.000 0.414 90 D N -0.533 120.034 120.400 0.278 0.000 2.654 90 D HA 0.310 4.949 4.640 -0.000 0.000 0.231 90 D C -0.949 175.500 176.300 0.248 0.000 1.239 90 D CA -0.458 53.715 54.000 0.288 0.000 0.790 90 D CB 2.619 43.585 40.800 0.277 0.000 1.480 90 D HN -0.221 nan 8.370 nan 0.000 0.442 91 E N 0.289 120.638 120.200 0.248 0.000 2.293 91 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 91 E C -1.167 175.593 176.600 0.265 0.000 0.879 91 E CA -0.640 55.893 56.400 0.221 0.000 0.756 91 E CB 1.798 31.587 29.700 0.148 0.000 1.208 91 E HN 0.317 nan 8.360 nan 0.000 0.428 92 R N 3.161 123.810 120.500 0.249 0.000 2.210 92 R HA 0.192 4.532 4.340 -0.000 0.000 0.338 92 R C -0.691 175.766 176.300 0.262 0.000 1.062 92 R CA -0.560 55.696 56.100 0.260 0.000 0.902 92 R CB 0.401 30.832 30.300 0.218 0.000 1.050 92 R HN 0.485 nan 8.270 nan 0.000 0.461 93 Y N 3.508 123.907 120.300 0.166 0.000 2.365 93 Y HA 0.155 4.705 4.550 -0.000 0.000 0.340 93 Y C -0.533 175.451 175.900 0.140 0.000 1.016 93 Y CA -0.016 58.169 58.100 0.142 0.000 1.196 93 Y CB 0.699 39.232 38.460 0.121 0.000 1.167 93 Y HN 0.330 nan 8.280 nan 0.000 0.509 94 K N 7.101 127.301 120.400 -0.333 0.000 2.668 94 K HA 0.197 4.517 4.320 -0.000 0.000 0.246 94 K C 0.459 176.797 176.600 -0.438 0.000 0.976 94 K CA -0.707 55.410 56.287 -0.285 0.000 0.902 94 K CB 1.672 34.141 32.500 -0.052 0.000 1.172 94 K HN 0.758 nan 8.250 nan 0.000 0.452 95 R N 1.465 121.625 120.500 -0.566 0.000 2.120 95 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 95 R C 0.301 176.445 176.300 -0.260 0.000 1.123 95 R CA 1.736 57.645 56.100 -0.318 0.000 0.975 95 R CB 0.307 30.538 30.300 -0.113 0.000 0.866 95 R HN 0.560 nan 8.270 nan 0.000 0.446 96 D N -0.894 119.349 120.400 -0.263 0.000 2.379 96 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 96 D C -0.633 175.477 176.300 -0.316 0.000 1.065 96 D CA 0.388 54.246 54.000 -0.237 0.000 0.848 96 D CB 0.608 41.337 40.800 -0.118 0.000 0.949 96 D HN 0.124 nan 8.370 nan 0.000 0.509 97 D N -1.004 119.149 120.400 -0.413 0.000 2.548 97 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 97 D C -0.354 175.763 176.300 -0.305 0.000 1.345 97 D CA -0.388 53.404 54.000 -0.346 0.000 0.945 97 D CB 0.596 41.312 40.800 -0.141 0.000 1.499 97 D HN -0.100 nan 8.370 nan 0.000 0.579 98 H N 1.926 120.946 119.070 -0.085 0.000 2.586 98 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 98 H C 1.664 176.935 175.328 -0.094 0.000 0.997 98 H CA -0.241 55.773 56.048 -0.056 0.000 1.177 98 H CB 0.827 30.576 29.762 -0.023 0.000 1.471 98 H HN 0.193 nan 8.280 nan 0.000 0.538 99 K N 0.743 121.038 120.400 -0.175 0.000 2.097 99 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 99 K C 0.170 176.508 176.600 -0.437 0.000 1.052 99 K CA 1.680 57.687 56.287 -0.468 0.000 0.932 99 K CB -0.052 31.854 32.500 -0.990 0.000 0.716 99 K HN 0.277 nan 8.250 nan 0.000 0.455 100 F N 0.562 120.539 119.950 0.045 0.000 2.641 100 F HA 0.114 4.641 4.527 -0.000 0.000 0.302 100 F C 0.920 176.762 175.800 0.069 0.000 1.098 100 F CA -0.545 57.480 58.000 0.041 0.000 1.318 100 F CB -0.064 38.946 39.000 0.017 0.000 1.035 100 F HN -0.116 nan 8.300 nan 0.000 0.551 101 S N -0.040 115.780 115.700 0.199 0.000 2.584 101 S HA 0.046 4.516 4.470 -0.000 0.000 0.270 101 S C 1.373 176.079 174.600 0.177 0.000 1.346 101 S CA -0.565 57.751 58.200 0.195 0.000 1.018 101 S CB 0.763 64.076 63.200 0.189 0.000 0.899 101 S HN 0.210 nan 8.310 nan 0.000 0.542 102 N N 0.929 119.743 118.700 0.189 0.000 2.043 102 N HA -0.141 4.598 4.740 -0.000 0.000 0.193 102 N C 1.410 177.020 175.510 0.166 0.000 1.037 102 N CA 1.884 55.041 53.050 0.178 0.000 0.851 102 N CB -1.210 37.393 38.487 0.193 0.000 1.027 102 N HN 0.833 nan 8.380 nan 0.000 0.422 103 Y N 2.291 122.646 120.300 0.091 0.000 2.069 103 Y HA -0.222 4.327 4.550 -0.000 0.000 0.278 103 Y C 1.880 177.828 175.900 0.080 0.000 1.175 103 Y CA 1.783 59.938 58.100 0.092 0.000 1.134 103 Y CB -0.642 37.851 38.460 0.056 0.000 0.965 103 Y HN 0.081 nan 8.280 nan 0.000 0.498 104 N N 0.369 118.971 118.700 -0.162 0.000 2.331 104 N HA -0.149 4.591 4.740 -0.000 0.000 0.180 104 N C 1.173 176.598 175.510 -0.141 0.000 1.019 104 N CA 1.147 54.035 53.050 -0.269 0.000 0.881 104 N CB -0.391 38.064 38.487 -0.054 0.000 0.972 104 N HN 0.480 nan 8.380 nan 0.000 0.435 105 N N 1.167 119.856 118.700 -0.019 0.000 2.396 105 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 105 N C 1.705 177.289 175.510 0.122 0.000 1.028 105 N CA 0.445 53.540 53.050 0.075 0.000 0.893 105 N CB 0.118 38.678 38.487 0.123 0.000 0.967 105 N HN 0.521 nan 8.380 nan 0.000 0.440 106 I N -1.807 118.719 120.570 -0.074 0.000 4.057 106 I HA 0.167 4.337 4.170 -0.000 0.000 0.334 106 I C 1.476 177.060 176.117 -0.890 0.000 1.308 106 I CA -0.021 61.070 61.300 -0.348 0.000 1.125 106 I CB 0.058 37.921 38.000 -0.229 0.000 1.034 106 I HN -0.093 nan 8.210 nan 0.000 0.401 107 K N 2.231 122.263 120.400 -0.613 0.000 2.360 107 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 107 K C 1.867 178.179 176.600 -0.480 0.000 1.046 107 K CA 1.635 57.573 56.287 -0.583 0.000 0.945 107 K CB -0.893 31.321 32.500 -0.476 0.000 0.750 107 K HN 0.562 nan 8.250 nan 0.000 0.464 108 F N 0.724 120.492 119.950 -0.303 0.000 2.250 108 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 108 F C 1.788 177.434 175.800 -0.257 0.000 1.077 108 F CA 0.328 58.205 58.000 -0.205 0.000 1.348 108 F CB -0.644 38.271 39.000 -0.142 0.000 1.040 108 F HN -0.033 nan 8.300 nan 0.000 0.509 109 L N 0.317 120.710 121.223 -1.383 0.000 2.017 109 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 109 L C 2.081 178.576 176.870 -0.626 0.000 1.073 109 L CA 1.717 55.938 54.840 -1.032 0.000 0.745 109 L CB -1.182 40.041 42.059 -1.393 0.000 0.894 109 L HN 0.125 nan 8.230 nan 0.000 0.432 110 F N 0.277 119.964 119.950 -0.438 0.000 2.134 110 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 110 F C 2.623 178.333 175.800 -0.150 0.000 1.097 110 F CA 1.411 59.226 58.000 -0.308 0.000 1.264 110 F CB -1.244 37.604 39.000 -0.253 0.000 1.001 110 F HN 0.290 nan 8.300 nan 0.000 0.479 111 E N 0.262 120.482 120.200 0.033 0.000 2.051 111 E HA -0.185 4.164 4.350 -0.000 0.000 0.192 111 E C 2.283 178.902 176.600 0.031 0.000 0.991 111 E CA 1.718 58.143 56.400 0.043 0.000 0.799 111 E CB -0.217 29.511 29.700 0.046 0.000 0.748 111 E HN 0.220 nan 8.360 nan 0.000 0.449 112 S N 0.071 115.778 115.700 0.013 0.000 2.383 112 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 112 S C 1.583 176.197 174.600 0.023 0.000 1.030 112 S CA 1.023 59.242 58.200 0.031 0.000 1.002 112 S CB -0.101 63.127 63.200 0.048 0.000 0.829 112 S HN 0.309 nan 8.310 nan 0.000 0.467 113 L N 0.341 121.571 121.223 0.011 0.000 2.628 113 L HA 0.247 4.587 4.340 -0.000 0.000 0.229 113 L C 0.098 177.003 176.870 0.058 0.000 1.137 113 L CA -0.036 54.828 54.840 0.040 0.000 0.909 113 L CB -0.195 41.898 42.059 0.057 0.000 1.137 113 L HN 0.126 nan 8.230 nan 0.000 0.470 114 K N 0.833 121.264 120.400 0.051 0.000 3.156 114 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 114 K C -0.255 176.382 176.600 0.062 0.000 0.966 114 K CA 0.364 56.681 56.287 0.051 0.000 0.719 114 K CB -1.270 31.253 32.500 0.039 0.000 1.333 114 K HN 0.142 nan 8.250 nan 0.000 0.468 115 I N 1.223 121.843 120.570 0.083 0.000 2.474 115 I HA 0.014 4.183 4.170 -0.000 0.000 0.287 115 I C 0.965 177.107 176.117 0.041 0.000 1.048 115 I CA -0.313 61.040 61.300 0.088 0.000 1.383 115 I CB 0.901 38.976 38.000 0.125 0.000 1.412 115 I HN 0.192 nan 8.210 nan 0.000 0.531 116 N N 6.061 124.776 118.700 0.024 0.000 2.448 116 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 116 N C 0.931 176.409 175.510 -0.052 0.000 1.136 116 N CA 0.154 53.200 53.050 -0.006 0.000 0.953 116 N CB 0.391 38.879 38.487 0.000 0.000 1.251 116 N HN 0.456 nan 8.380 nan 0.000 0.502 117 E N 2.264 122.414 120.200 -0.083 0.000 2.110 117 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 117 E C 1.266 177.768 176.600 -0.165 0.000 0.988 117 E CA 0.977 57.276 56.400 -0.168 0.000 0.804 117 E CB 0.194 29.802 29.700 -0.153 0.000 0.745 117 E HN 0.597 nan 8.360 nan 0.000 0.458 118 K N 1.070 121.399 120.400 -0.117 0.000 2.209 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 118 K C 1.439 177.953 176.600 -0.144 0.000 1.048 118 K CA 1.370 57.581 56.287 -0.127 0.000 0.940 118 K CB 0.179 32.629 32.500 -0.084 0.000 0.729 118 K HN 0.099 nan 8.250 nan 0.000 0.451 119 E N -0.801 119.333 120.200 -0.109 0.000 2.389 119 E HA -0.008 4.341 4.350 -0.000 0.000 0.199 119 E C 1.203 177.749 176.600 -0.089 0.000 0.978 119 E CA 0.271 56.620 56.400 -0.085 0.000 0.912 119 E CB 0.601 30.285 29.700 -0.027 0.000 0.907 119 E HN 0.316 nan 8.360 nan 0.000 0.494 120 Q N 0.100 119.843 119.800 -0.096 0.000 2.164 120 Q HA 0.216 4.556 4.340 -0.000 0.000 0.226 120 Q C -0.651 175.336 176.000 -0.022 0.000 0.813 120 Q CA -0.177 55.607 55.803 -0.033 0.000 0.978 120 Q CB 1.176 29.939 28.738 0.042 0.000 1.149 120 Q HN 0.004 nan 8.270 nan 0.000 0.489 121 L N 0.119 121.242 121.223 -0.167 0.000 2.381 121 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 121 L C -1.757 175.007 176.870 -0.177 0.000 0.988 121 L CA -0.731 54.029 54.840 -0.134 0.000 0.824 121 L CB 1.025 42.853 42.059 -0.386 0.000 1.263 121 L HN -0.074 nan 8.230 nan 0.000 0.410 122 Y N 4.966 125.322 120.300 0.093 0.000 2.331 122 Y HA 0.740 5.290 4.550 -0.000 0.000 0.338 122 Y C 0.207 176.268 175.900 0.267 0.000 0.992 122 Y CA -0.412 57.794 58.100 0.177 0.000 1.121 122 Y CB 1.282 39.866 38.460 0.207 0.000 1.184 122 Y HN 0.615 nan 8.280 nan 0.000 0.469 123 R N 2.934 123.581 120.500 0.245 0.000 2.710 123 R HA 0.621 4.961 4.340 -0.000 0.000 0.270 123 R C -3.501 172.556 176.300 -0.404 0.000 1.021 123 R CA -2.265 53.777 56.100 -0.097 0.000 0.889 123 R CB 1.763 31.915 30.300 -0.248 0.000 1.243 123 R HN 0.236 nan 8.270 nan 0.000 0.464 124 P HA 0.039 nan 4.420 nan 0.000 0.275 124 P C -0.994 176.137 177.300 -0.281 0.000 1.228 124 P CA -0.074 62.671 63.100 -0.591 0.000 0.786 124 P CB 0.648 32.009 31.700 -0.565 0.000 0.927 125 D N 1.750 122.062 120.400 -0.147 0.000 2.453 125 D HA 0.059 4.699 4.640 -0.000 0.000 0.223 125 D C 0.841 177.100 176.300 -0.069 0.000 1.183 125 D CA -0.096 53.831 54.000 -0.122 0.000 0.933 125 D CB -0.108 40.654 40.800 -0.065 0.000 1.038 125 D HN 0.214 nan 8.370 nan 0.000 0.513 126 T N -0.706 113.758 114.554 -0.151 0.000 3.252 126 T HA -0.051 4.299 4.350 -0.000 0.000 0.250 126 T C 1.594 176.284 174.700 -0.017 0.000 1.123 126 T CA 0.341 62.392 62.100 -0.080 0.000 1.006 126 T CB -0.165 68.550 68.868 -0.255 0.000 0.992 126 T HN 0.203 nan 8.240 nan 0.000 0.547 127 S N 0.135 115.834 115.700 -0.000 0.000 2.496 127 S HA 0.175 4.644 4.470 -0.000 0.000 0.224 127 S C 0.770 175.416 174.600 0.077 0.000 0.996 127 S CA -0.396 57.858 58.200 0.089 0.000 0.927 127 S CB -0.254 62.984 63.200 0.064 0.000 0.774 127 S HN 0.510 nan 8.310 nan 0.000 0.524 128 K N 2.536 122.983 120.400 0.078 0.000 2.180 128 K HA 0.225 4.544 4.320 -0.000 0.000 0.251 128 K C 0.186 176.872 176.600 0.143 0.000 1.014 128 K CA -0.266 56.065 56.287 0.074 0.000 0.913 128 K CB 0.211 32.733 32.500 0.035 0.000 1.008 128 K HN 0.544 nan 8.250 nan 0.000 0.490 129 N N 0.580 119.324 118.700 0.072 0.000 2.340 129 N HA -0.099 4.641 4.740 -0.000 0.000 0.236 129 N C 0.698 176.160 175.510 -0.081 0.000 1.296 129 N CA -0.093 52.989 53.050 0.054 0.000 0.896 129 N CB 0.319 38.798 38.487 -0.014 0.000 1.127 129 N HN 0.543 nan 8.380 nan 0.000 0.442 130 I N 1.098 121.500 120.570 -0.280 0.000 2.226 130 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 130 I C 1.635 177.441 176.117 -0.518 0.000 1.100 130 I CA 1.133 62.019 61.300 -0.691 0.000 1.374 130 I CB -0.275 37.109 38.000 -1.026 0.000 1.057 130 I HN 0.543 nan 8.210 nan 0.000 0.413 131 V N 0.747 120.390 119.914 -0.452 0.000 2.295 131 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 131 V C 2.551 178.458 176.094 -0.311 0.000 1.049 131 V CA 1.966 63.984 62.300 -0.469 0.000 1.024 131 V CB -0.865 30.619 31.823 -0.565 0.000 0.648 131 V HN 0.389 nan 8.190 nan 0.000 0.447 132 E N -0.866 119.205 120.200 -0.215 0.000 2.152 132 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 132 E C 2.211 178.760 176.600 -0.085 0.000 0.983 132 E CA 1.324 57.646 56.400 -0.130 0.000 0.818 132 E CB -0.903 28.747 29.700 -0.084 0.000 0.758 132 E HN 0.664 nan 8.360 nan 0.000 0.467 133 C N 0.272 119.520 119.300 -0.087 0.000 2.436 133 C HA -0.093 4.366 4.460 -0.000 0.000 0.277 133 C C 2.730 177.720 174.990 0.000 0.000 1.241 133 C CA 0.816 59.819 59.018 -0.025 0.000 1.721 133 C CB -0.875 26.868 27.740 0.005 0.000 2.043 133 C HN 0.189 nan 8.230 nan 0.000 0.472 134 V N 1.084 120.957 119.914 -0.069 0.000 2.295 134 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 134 V C 2.719 178.830 176.094 0.029 0.000 1.049 134 V CA 2.327 64.631 62.300 0.007 0.000 1.024 134 V CB -0.768 31.020 31.823 -0.060 0.000 0.648 134 V HN 0.512 nan 8.190 nan 0.000 0.447 135 R N -0.116 120.339 120.500 -0.075 0.000 2.096 135 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 135 R C 2.105 178.430 176.300 0.040 0.000 1.127 135 R CA 1.887 57.968 56.100 -0.032 0.000 0.968 135 R CB -0.406 29.827 30.300 -0.110 0.000 0.861 135 R HN 0.652 nan 8.270 nan 0.000 0.440 136 D N -0.338 120.087 120.400 0.040 0.000 2.123 136 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 136 D C 1.712 178.101 176.300 0.147 0.000 0.976 136 D CA 0.831 54.872 54.000 0.069 0.000 0.831 136 D CB -0.036 40.794 40.800 0.050 0.000 0.974 136 D HN 0.118 nan 8.370 nan 0.000 0.469 137 Y N 0.967 121.281 120.300 0.022 0.000 2.242 137 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 137 Y C 2.000 177.923 175.900 0.037 0.000 1.137 137 Y CA 1.474 59.602 58.100 0.046 0.000 1.181 137 Y CB -0.902 37.600 38.460 0.070 0.000 0.989 137 Y HN 0.018 nan 8.280 nan 0.000 0.527 138 N N 0.217 118.948 118.700 0.051 0.000 2.061 138 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 138 N C 1.704 177.167 175.510 -0.078 0.000 1.030 138 N CA 1.919 54.958 53.050 -0.019 0.000 0.856 138 N CB -0.174 38.383 38.487 0.117 0.000 1.023 138 N HN 0.246 nan 8.380 nan 0.000 0.424 139 E N 0.632 120.819 120.200 -0.021 0.000 2.077 139 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 139 E C 1.891 178.435 176.600 -0.094 0.000 0.989 139 E CA 0.970 57.343 56.400 -0.045 0.000 0.800 139 E CB -0.231 29.469 29.700 -0.000 0.000 0.746 139 E HN 0.498 nan 8.360 nan 0.000 0.452 140 K N 0.240 120.614 120.400 -0.043 0.000 2.063 140 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 140 K C 2.140 178.612 176.600 -0.213 0.000 1.048 140 K CA 0.936 57.235 56.287 0.020 0.000 0.928 140 K CB -0.051 32.581 32.500 0.220 0.000 0.713 140 K HN 0.090 nan 8.250 nan 0.000 0.442 141 I N 1.487 121.788 120.570 -0.448 0.000 2.286 141 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 141 I C 2.061 177.688 176.117 -0.816 0.000 1.104 141 I CA 1.235 62.118 61.300 -0.694 0.000 1.397 141 I CB -0.737 36.827 38.000 -0.727 0.000 1.072 141 I HN 0.167 nan 8.210 nan 0.000 0.417 142 K N 0.705 120.623 120.400 -0.804 0.000 2.059 142 K HA -0.183 4.136 4.320 -0.000 0.000 0.212 142 K C 0.921 177.219 176.600 -0.503 0.000 1.050 142 K CA 1.069 56.861 56.287 -0.825 0.000 0.927 142 K CB -0.165 32.108 32.500 -0.379 0.000 0.714 142 K HN 0.335 nan 8.250 nan 0.000 0.447 146 K N 1.456 121.710 120.400 -0.245 0.000 2.032 146 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 146 K C 2.007 178.477 176.600 -0.217 0.000 1.048 146 K CA 2.489 58.663 56.287 -0.188 0.000 0.927 146 K CB -0.059 32.337 32.500 -0.174 0.000 0.712 146 K HN 0.430 nan 8.250 nan 0.000 0.441 147 K N -1.005 119.204 120.400 -0.319 0.000 2.076 147 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 147 K C 1.079 177.327 176.600 -0.588 0.000 1.051 147 K CA 1.269 57.246 56.287 -0.515 0.000 0.949 147 K CB 0.085 32.136 32.500 -0.748 0.000 0.726 147 K HN 0.250 nan 8.250 nan 0.000 0.443 148 Y N 0.073 120.284 120.300 -0.149 0.000 2.467 148 Y HA 0.152 4.702 4.550 -0.000 0.000 0.250 148 Y C 0.807 176.648 175.900 -0.099 0.000 1.155 148 Y CA 0.160 58.187 58.100 -0.123 0.000 1.249 148 Y CB 1.018 39.396 38.460 -0.137 0.000 1.146 148 Y HN 0.118 nan 8.280 nan 0.000 0.524 149 T N -0.716 113.825 114.554 -0.021 0.000 12.788 149 T HA -0.299 4.051 4.350 -0.000 0.000 0.415 149 T C 0.177 174.865 174.700 -0.020 0.000 1.469 149 T CA 1.975 64.060 62.100 -0.024 0.000 2.411 149 T CB -1.029 67.836 68.868 -0.004 0.000 2.796 149 T HN 0.527 nan 8.240 nan 0.000 0.707 150 K N -0.202 120.195 120.400 -0.006 0.000 2.617 150 K HA 0.687 5.007 4.320 -0.000 0.000 0.293 150 K C -1.267 175.326 176.600 -0.013 0.000 1.034 150 K CA -1.158 55.120 56.287 -0.016 0.000 0.884 150 K CB 1.433 33.938 32.500 0.008 0.000 1.541 150 K HN 0.058 nan 8.250 nan 0.000 0.409 151 V N 2.424 122.338 119.914 0.001 0.000 2.508 151 V HA -0.004 4.116 4.120 -0.000 0.000 0.281 151 V C 0.367 176.497 176.094 0.060 0.000 1.041 151 V CA 0.120 62.461 62.300 0.068 0.000 1.016 151 V CB 0.921 32.843 31.823 0.165 0.000 0.984 151 V HN 0.778 nan 8.190 nan 0.000 0.478 152 D N 3.693 124.118 120.400 0.041 0.000 2.162 152 D HA 0.179 4.819 4.640 -0.000 0.000 0.205 152 D C 0.399 176.706 176.300 0.013 0.000 0.964 152 D CA 1.342 55.349 54.000 0.011 0.000 0.847 152 D CB 0.702 41.488 40.800 -0.023 0.000 0.988 152 D HN 0.431 nan 8.370 nan 0.000 0.480 153 I N 0.421 121.004 120.570 0.022 0.000 2.534 153 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 153 I C -1.072 175.061 176.117 0.025 0.000 1.077 153 I CA -0.857 60.447 61.300 0.007 0.000 1.051 153 I CB 2.448 40.429 38.000 -0.031 0.000 1.234 153 I HN -0.226 nan 8.210 nan 0.000 0.425 154 A N 7.498 130.329 122.820 0.018 0.000 2.304 154 A HA 0.823 5.142 4.320 -0.000 0.000 0.314 154 A C -0.779 176.770 177.584 -0.057 0.000 1.187 154 A CA -0.394 51.638 52.037 -0.008 0.000 0.810 154 A CB 0.661 19.683 19.000 0.036 0.000 1.183 154 A HN 0.664 nan 8.150 nan 0.000 0.487 155 I N 3.232 123.775 120.570 -0.044 0.000 2.321 155 I HA 0.435 4.604 4.170 -0.000 0.000 0.291 155 I C -0.542 175.533 176.117 -0.070 0.000 0.998 155 I CA -0.008 61.278 61.300 -0.024 0.000 1.227 155 I CB 1.083 39.152 38.000 0.115 0.000 1.368 155 I HN 0.529 nan 8.210 nan 0.000 0.466 156 L N 5.168 126.272 121.223 -0.198 0.000 2.350 156 L HA 0.853 5.192 4.340 -0.000 0.000 0.260 156 L C 0.241 177.047 176.870 -0.106 0.000 1.015 156 L CA -0.555 54.128 54.840 -0.262 0.000 0.821 156 L CB 2.202 43.840 42.059 -0.703 0.000 1.370 156 L HN 0.634 nan 8.230 nan 0.000 0.416 160 S N -0.852 114.834 115.700 -0.024 0.000 2.474 160 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 160 S C 1.238 175.678 174.600 -0.267 0.000 0.997 160 S CA 1.855 59.965 58.200 -0.150 0.000 0.949 160 S CB -0.078 63.092 63.200 -0.050 0.000 0.766 160 S HN 0.743 nan 8.310 nan 0.000 0.517 161 D N -0.117 120.259 120.400 -0.040 0.000 2.358 161 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 161 D C 0.172 176.607 176.300 0.226 0.000 1.123 161 D CA -0.596 53.453 54.000 0.082 0.000 0.833 161 D CB -1.017 39.937 40.800 0.258 0.000 0.946 161 D HN 0.330 nan 8.370 nan 0.000 0.505 162 F N -0.126 119.954 119.950 0.217 0.000 2.871 162 F HA -0.274 4.253 4.527 -0.000 0.000 0.326 162 F C 0.917 176.822 175.800 0.174 0.000 0.675 162 F CA 0.521 58.641 58.000 0.200 0.000 1.188 162 F CB -2.672 36.476 39.000 0.248 0.000 1.567 162 F HN 0.424 nan 8.300 nan 0.000 0.325 163 H N 2.400 121.569 119.070 0.165 0.000 2.690 163 H HA 0.659 5.215 4.556 -0.000 0.000 0.365 163 H C 0.402 175.771 175.328 0.069 0.000 1.142 163 H CA 0.342 56.396 56.048 0.010 0.000 1.417 163 H CB 1.314 30.855 29.762 -0.367 0.000 1.446 163 H HN 0.508 nan 8.280 nan 0.000 0.599 164 I N -1.346 119.230 120.570 0.011 0.000 2.934 164 I HA 0.643 4.813 4.170 -0.000 0.000 0.306 164 I C 0.531 176.694 176.117 0.077 0.000 1.110 164 I CA -0.476 60.847 61.300 0.039 0.000 1.019 164 I CB 1.948 40.127 38.000 0.299 0.000 1.227 164 I HN 0.940 nan 8.210 nan 0.000 0.434 165 A N 3.808 126.684 122.820 0.092 0.000 5.483 165 A HA -0.251 4.068 4.320 -0.000 0.000 0.309 165 A C 0.873 178.564 177.584 0.177 0.000 1.898 165 A CA 1.377 53.504 52.037 0.149 0.000 0.716 165 A CB -2.204 16.907 19.000 0.185 0.000 1.309 165 A HN 1.061 nan 8.150 nan 0.000 0.380 166 S N -0.144 115.668 115.700 0.186 0.000 2.525 166 S HA 0.518 4.988 4.470 -0.000 0.000 0.242 166 S C -0.304 174.344 174.600 0.079 0.000 1.164 166 S CA -0.084 58.192 58.200 0.126 0.000 1.154 166 S CB -0.331 63.099 63.200 0.383 0.000 0.875 166 S HN 0.486 nan 8.310 nan 0.000 0.482 167 L N 2.312 123.542 121.223 0.011 0.000 2.315 167 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 167 L C -0.842 176.021 176.870 -0.011 0.000 1.088 167 L CA -0.262 54.629 54.840 0.084 0.000 0.899 167 L CB -0.204 41.940 42.059 0.140 0.000 1.277 167 L HN 0.264 nan 8.230 nan 0.000 0.431 168 F N 3.455 123.489 119.950 0.140 0.000 2.420 168 F HA 0.356 4.883 4.527 -0.000 0.000 0.352 168 F C -1.701 174.144 175.800 0.074 0.000 1.108 168 F CA -2.319 55.738 58.000 0.094 0.000 1.162 168 F CB 0.566 39.561 39.000 -0.007 0.000 1.118 168 F HN 0.245 nan 8.300 nan 0.000 0.510 169 P HA -0.110 nan 4.420 nan 0.000 0.265 169 P C -0.518 176.842 177.300 0.100 0.000 1.187 169 P CA 0.022 63.184 63.100 0.104 0.000 0.766 169 P CB 0.427 32.175 31.700 0.080 0.000 0.820 170 N N 3.344 122.055 118.700 0.017 0.000 2.430 170 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 170 N C 1.051 176.524 175.510 -0.063 0.000 1.100 170 N CA 0.051 53.016 53.050 -0.142 0.000 0.961 170 N CB 0.260 38.447 38.487 -0.501 0.000 1.075 170 N HN 0.273 nan 8.380 nan 0.000 0.478 171 I N 2.999 123.557 120.570 -0.020 0.000 2.286 171 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 171 I C 1.735 177.890 176.117 0.064 0.000 1.115 171 I CA 0.912 62.243 61.300 0.052 0.000 1.392 171 I CB -0.248 37.789 38.000 0.062 0.000 1.065 171 I HN 0.494 nan 8.210 nan 0.000 0.418 172 F N 1.488 121.380 119.950 -0.098 0.000 2.113 172 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 172 F C 2.117 178.028 175.800 0.185 0.000 1.103 172 F CA 1.521 59.513 58.000 -0.014 0.000 1.248 172 F CB -0.386 38.576 39.000 -0.064 0.000 0.999 172 F HN -0.097 nan 8.300 nan 0.000 0.475 173 F N 0.726 120.594 119.950 -0.136 0.000 2.134 173 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 173 F C 2.596 178.311 175.800 -0.142 0.000 1.097 173 F CA 1.219 59.093 58.000 -0.210 0.000 1.264 173 F CB -1.830 37.135 39.000 -0.058 0.000 1.001 173 F HN 0.137 nan 8.300 nan 0.000 0.479 174 N N 1.132 119.901 118.700 0.115 0.000 2.080 174 N HA -0.148 4.592 4.740 -0.000 0.000 0.189 174 N C 2.002 177.503 175.510 -0.015 0.000 1.036 174 N CA 1.230 54.305 53.050 0.041 0.000 0.846 174 N CB -0.275 38.252 38.487 0.067 0.000 1.015 174 N HN 0.243 nan 8.380 nan 0.000 0.423 175 I N -0.042 120.511 120.570 -0.029 0.000 2.226 175 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 175 I C 1.392 177.513 176.117 0.007 0.000 1.100 175 I CA 0.619 61.871 61.300 -0.081 0.000 1.374 175 I CB -0.425 37.402 38.000 -0.287 0.000 1.057 175 I HN 0.151 nan 8.210 nan 0.000 0.413 179 N N -0.658 118.093 118.700 0.084 0.000 2.474 179 N HA 0.171 4.910 4.740 -0.000 0.000 0.224 179 N C 0.604 175.984 175.510 -0.217 0.000 1.092 179 N CA 0.422 53.472 53.050 -0.001 0.000 0.844 179 N CB 0.644 39.150 38.487 0.031 0.000 1.381 179 N HN 0.076 nan 8.380 nan 0.000 0.458 180 Y N 1.376 121.585 120.300 -0.152 0.000 2.500 180 Y HA 0.219 4.769 4.550 -0.000 0.000 0.284 180 Y C 0.957 176.672 175.900 -0.308 0.000 1.118 180 Y CA -0.128 57.766 58.100 -0.343 0.000 1.241 180 Y CB 0.005 37.951 38.460 -0.857 0.000 1.171 180 Y HN -0.078 nan 8.280 nan 0.000 0.540 181 Q N 1.972 121.696 119.800 -0.128 0.000 2.263 181 Q HA -0.000 4.340 4.340 -0.000 0.000 0.289 181 Q C 0.293 176.337 176.000 0.073 0.000 1.061 181 Q CA 0.544 56.383 55.803 0.059 0.000 0.927 181 Q CB -0.238 28.571 28.738 0.117 0.000 1.154 181 Q HN 0.311 nan 8.270 nan 0.000 0.378 182 N N 2.175 120.929 118.700 0.089 0.000 2.753 182 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 182 N C -0.843 174.727 175.510 0.100 0.000 1.097 182 N CA 1.216 54.319 53.050 0.088 0.000 0.786 182 N CB -1.527 37.005 38.487 0.074 0.000 1.137 182 N HN 0.651 nan 8.380 nan 0.000 0.566 183 S N -1.960 113.795 115.700 0.091 0.000 3.581 183 S HA -0.280 4.190 4.470 -0.000 0.000 0.354 183 S C 0.988 175.618 174.600 0.051 0.000 1.059 183 S CA 0.967 59.209 58.200 0.070 0.000 1.060 183 S CB -1.430 61.810 63.200 0.068 0.000 0.908 183 S HN 0.587 nan 8.310 nan 0.000 0.475 184 Y N 0.707 120.966 120.300 -0.067 0.000 2.165 184 Y HA -0.107 4.442 4.550 -0.000 0.000 0.286 184 Y C 1.647 177.455 175.900 -0.155 0.000 1.155 184 Y CA 2.267 60.320 58.100 -0.078 0.000 1.164 184 Y CB -0.065 38.373 38.460 -0.036 0.000 0.978 184 Y HN 0.561 nan 8.280 nan 0.000 0.513 185 I N -3.193 117.211 120.570 -0.275 0.000 3.812 185 I HA 0.010 4.180 4.170 -0.000 0.000 0.292 185 I C -0.757 174.938 176.117 -0.704 0.000 1.206 185 I CA -0.094 60.850 61.300 -0.594 0.000 1.370 185 I CB 0.450 38.046 38.000 -0.673 0.000 1.328 185 I HN -0.197 nan 8.210 nan 0.000 0.453 186 Y N 0.622 120.771 120.300 -0.252 0.000 2.536 186 Y HA 0.365 4.915 4.550 -0.000 0.000 0.347 186 Y C -0.293 175.564 175.900 -0.071 0.000 1.000 186 Y CA -1.944 56.026 58.100 -0.217 0.000 1.051 186 Y CB 0.643 38.859 38.460 -0.406 0.000 1.259 186 Y HN -0.135 nan 8.280 nan 0.000 0.468 187 D N 1.418 121.947 120.400 0.216 0.000 2.450 187 D HA -0.050 4.589 4.640 -0.000 0.000 0.247 187 D C 0.911 177.373 176.300 0.270 0.000 1.162 187 D CA 0.496 54.606 54.000 0.184 0.000 0.879 187 D CB 0.880 41.769 40.800 0.149 0.000 1.163 187 D HN 0.768 nan 8.370 nan 0.000 0.472 188 E N 1.717 122.045 120.200 0.213 0.000 2.358 188 E HA -0.098 4.251 4.350 -0.000 0.000 0.195 188 E C 1.114 177.817 176.600 0.172 0.000 1.010 188 E CA 0.421 56.952 56.400 0.217 0.000 0.856 188 E CB 0.216 30.014 29.700 0.163 0.000 0.795 188 E HN 0.429 nan 8.360 nan 0.000 0.504 189 S N -0.006 115.778 115.700 0.139 0.000 2.474 189 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 189 S C 1.729 176.390 174.600 0.101 0.000 0.997 189 S CA 0.882 59.147 58.200 0.107 0.000 0.949 189 S CB -0.089 63.163 63.200 0.086 0.000 0.766 189 S HN 0.232 nan 8.310 nan 0.000 0.517 190 S N 0.993 116.768 115.700 0.124 0.000 2.607 190 S HA 0.145 4.615 4.470 -0.000 0.000 0.224 190 S C 0.276 174.911 174.600 0.058 0.000 0.969 190 S CA -0.080 58.180 58.200 0.100 0.000 0.927 190 S CB -0.395 62.892 63.200 0.145 0.000 0.772 190 S HN 0.295 nan 8.310 nan 0.000 0.533 191 I N 1.338 121.948 120.570 0.067 0.000 2.571 191 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 191 I C -0.739 175.438 176.117 0.099 0.000 1.115 191 I CA -0.852 60.483 61.300 0.058 0.000 1.045 191 I CB 1.802 39.819 38.000 0.028 0.000 1.238 191 I HN -0.077 nan 8.210 nan 0.000 0.424 192 K N 5.761 126.201 120.400 0.067 0.000 2.459 192 K HA 0.383 4.703 4.320 -0.000 0.000 0.218 192 K C -0.904 175.721 176.600 0.041 0.000 1.067 192 K CA -0.488 55.832 56.287 0.055 0.000 1.045 192 K CB -0.039 32.480 32.500 0.031 0.000 1.623 192 K HN 0.448 nan 8.250 nan 0.000 0.509 193 V N 2.989 122.942 119.914 0.064 0.000 2.557 193 V HA 0.174 4.294 4.120 -0.000 0.000 0.301 193 V C 0.700 176.790 176.094 -0.006 0.000 1.026 193 V CA 0.154 62.475 62.300 0.035 0.000 1.137 193 V CB 0.043 31.859 31.823 -0.013 0.000 0.917 193 V HN 0.712 nan 8.190 nan 0.000 0.484 194 A N 5.835 128.636 122.820 -0.031 0.000 2.325 194 A HA 0.699 5.018 4.320 -0.000 0.000 0.333 194 A C 0.082 177.649 177.584 -0.027 0.000 1.155 194 A CA -0.896 51.123 52.037 -0.030 0.000 0.814 194 A CB 0.658 19.636 19.000 -0.036 0.000 1.206 194 A HN 0.811 nan 8.150 nan 0.000 0.482 199 T N 1.695 116.223 114.554 -0.043 0.000 2.792 199 T HA 0.577 4.926 4.350 -0.000 0.000 0.280 199 T C 0.141 174.788 174.700 -0.087 0.000 0.990 199 T CA -0.527 61.532 62.100 -0.067 0.000 0.960 199 T CB 1.727 70.544 68.868 -0.085 0.000 0.939 199 T HN 0.212 nan 8.240 nan 0.000 0.439 200 S N 2.431 118.076 115.700 -0.091 0.000 2.569 200 S HA 0.043 4.513 4.470 -0.000 0.000 0.274 200 S C 0.737 175.235 174.600 -0.170 0.000 1.353 200 S CA -0.432 57.705 58.200 -0.105 0.000 1.023 200 S CB 0.484 63.628 63.200 -0.093 0.000 0.876 200 S HN 0.589 nan 8.310 nan 0.000 0.540 201 D N 1.436 121.734 120.400 -0.171 0.000 2.182 201 D HA -0.102 4.537 4.640 -0.000 0.000 0.201 201 D C 1.577 177.726 176.300 -0.252 0.000 0.986 201 D CA 1.190 55.036 54.000 -0.257 0.000 0.847 201 D CB -0.470 40.208 40.800 -0.203 0.000 0.942 201 D HN 0.546 nan 8.370 nan 0.000 0.467 202 N N 0.894 119.508 118.700 -0.144 0.000 2.084 202 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 202 N C 1.255 176.717 175.510 -0.080 0.000 1.030 202 N CA 0.949 53.970 53.050 -0.048 0.000 0.849 202 N CB -0.279 38.216 38.487 0.012 0.000 1.012 202 N HN 0.211 nan 8.380 nan 0.000 0.423 203 D N 0.502 120.833 120.400 -0.115 0.000 2.117 203 D HA -0.052 4.588 4.640 -0.000 0.000 0.198 203 D C 1.492 177.674 176.300 -0.197 0.000 0.982 203 D CA 0.669 54.600 54.000 -0.115 0.000 0.828 203 D CB -0.355 40.389 40.800 -0.095 0.000 0.967 203 D HN 0.189 nan 8.370 nan 0.000 0.464 204 N N 0.597 119.079 118.700 -0.363 0.000 2.120 204 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 204 N C 1.833 177.028 175.510 -0.524 0.000 1.024 204 N CA 0.260 52.937 53.050 -0.621 0.000 0.852 204 N CB -0.393 37.316 38.487 -1.296 0.000 1.003 204 N HN 0.123 nan 8.380 nan 0.000 0.424 205 L N 1.848 122.832 121.223 -0.398 0.000 2.083 205 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 205 L C 1.224 178.061 176.870 -0.055 0.000 1.083 205 L CA 1.678 56.462 54.840 -0.092 0.000 0.752 205 L CB -0.720 41.295 42.059 -0.072 0.000 0.899 205 L HN 0.038 nan 8.230 nan 0.000 0.433 206 D N -0.667 119.684 120.400 -0.082 0.000 2.221 206 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 206 D C 2.210 178.494 176.300 -0.027 0.000 0.982 206 D CA 1.135 55.109 54.000 -0.042 0.000 0.857 206 D CB -0.100 40.681 40.800 -0.031 0.000 0.934 206 D HN 0.374 nan 8.370 nan 0.000 0.475 207 L N -0.128 121.074 121.223 -0.035 0.000 2.376 207 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 207 L C 0.725 177.592 176.870 -0.006 0.000 1.133 207 L CA 0.255 55.084 54.840 -0.018 0.000 0.816 207 L CB -0.029 42.022 42.059 -0.015 0.000 0.933 207 L HN -0.085 nan 8.230 nan 0.000 0.449 208 L N 0.990 122.231 121.223 0.031 0.000 2.255 208 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 208 L C 0.571 177.530 176.870 0.148 0.000 1.046 208 L CA -0.284 54.615 54.840 0.099 0.000 0.816 208 L CB 0.924 43.053 42.059 0.116 0.000 1.197 208 L HN -0.003 nan 8.230 nan 0.000 0.427 209 K N 1.304 121.767 120.400 0.106 0.000 2.387 209 K HA 0.225 4.545 4.320 -0.000 0.000 0.203 209 K C 0.270 176.739 176.600 -0.218 0.000 1.030 209 K CA -0.080 56.175 56.287 -0.054 0.000 1.099 209 K CB 0.725 33.185 32.500 -0.066 0.000 0.863 209 K HN 0.482 nan 8.250 nan 0.000 0.529 210 E N -0.038 120.045 120.200 -0.195 0.000 2.312 210 E HA 0.118 4.468 4.350 -0.000 0.000 0.259 210 E C 0.701 176.965 176.600 -0.560 0.000 1.122 210 E CA -0.250 55.836 56.400 -0.523 0.000 0.922 210 E CB 0.314 29.438 29.700 -0.960 0.000 1.109 210 E HN 0.041 nan 8.360 nan 0.000 0.442 211 Y N -0.650 119.446 120.300 -0.340 0.000 2.490 211 Y HA 0.109 4.659 4.550 -0.000 0.000 0.285 211 Y C 0.654 176.409 175.900 -0.241 0.000 1.117 211 Y CA 0.201 58.155 58.100 -0.242 0.000 1.262 211 Y CB 0.851 39.161 38.460 -0.249 0.000 1.043 211 Y HN 0.026 nan 8.280 nan 0.000 0.553 212 V N -0.455 119.320 119.914 -0.231 0.000 2.733 212 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 212 V C -1.505 174.474 176.094 -0.191 0.000 1.084 212 V CA -1.316 60.943 62.300 -0.070 0.000 0.905 212 V CB 1.825 33.688 31.823 0.067 0.000 1.010 212 V HN -0.092 nan 8.190 nan 0.000 0.424 213 Y N 2.888 123.373 120.300 0.310 0.000 2.545 213 Y HA 0.609 5.159 4.550 -0.000 0.000 0.348 213 Y C -0.390 175.709 175.900 0.332 0.000 1.002 213 Y CA -1.173 57.122 58.100 0.325 0.000 1.039 213 Y CB 1.814 40.442 38.460 0.280 0.000 1.271 213 Y HN 0.612 nan 8.280 nan 0.000 0.467 214 F N 3.257 123.388 119.950 0.301 0.000 2.472 214 F HA 0.464 4.991 4.527 -0.000 0.000 0.364 214 F C 0.177 176.103 175.800 0.211 0.000 1.090 214 F CA -0.642 57.469 58.000 0.185 0.000 1.188 214 F CB -0.007 39.049 39.000 0.093 0.000 1.105 214 F HN 0.506 nan 8.300 nan 0.000 0.536 215 T N 1.821 116.422 114.554 0.079 0.000 2.916 215 T HA 0.798 5.148 4.350 -0.000 0.000 0.292 215 T C -0.315 174.246 174.700 -0.232 0.000 1.064 215 T CA -0.619 61.423 62.100 -0.097 0.000 1.011 215 T CB 1.661 70.663 68.868 0.224 0.000 1.152 215 T HN 0.730 nan 8.240 nan 0.000 0.510 216 T N -1.500 112.896 114.554 -0.263 0.000 2.893 216 T HA 0.770 5.119 4.350 -0.000 0.000 0.291 216 T C -0.217 174.224 174.700 -0.431 0.000 1.028 216 T CA -0.636 61.304 62.100 -0.267 0.000 0.995 216 T CB 1.910 70.616 68.868 -0.270 0.000 1.051 216 T HN 0.931 nan 8.240 nan 0.000 0.470 217 T N 0.618 114.894 114.554 -0.463 0.000 2.591 217 T HA 0.532 4.882 4.350 -0.000 0.000 0.274 217 T C -0.724 173.820 174.700 -0.261 0.000 0.945 217 T CA -0.632 61.099 62.100 -0.616 0.000 1.087 217 T CB 0.789 68.936 68.868 -1.201 0.000 1.416 217 T HN 1.017 nan 8.240 nan 0.000 0.514 218 N N 0.999 119.589 118.700 -0.183 0.000 2.444 218 N HA 0.228 4.968 4.740 -0.000 0.000 0.255 218 N C 0.448 175.966 175.510 0.014 0.000 1.255 218 N CA -0.166 52.855 53.050 -0.048 0.000 0.933 218 N CB 0.155 38.640 38.487 -0.002 0.000 1.143 218 N HN 0.506 nan 8.380 nan 0.000 0.453 219 N N -0.384 118.347 118.700 0.051 0.000 2.244 219 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 219 N C 0.722 176.288 175.510 0.095 0.000 1.016 219 N CA 0.640 53.730 53.050 0.067 0.000 0.866 219 N CB -0.320 38.205 38.487 0.063 0.000 0.980 219 N HN 0.570 nan 8.380 nan 0.000 0.430 220 F N 1.496 121.442 119.950 -0.008 0.000 2.134 220 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 220 F C 1.106 176.907 175.800 0.002 0.000 1.097 220 F CA 1.301 59.297 58.000 -0.006 0.000 1.264 220 F CB 0.079 39.074 39.000 -0.008 0.000 1.001 220 F HN -0.013 nan 8.300 nan 0.000 0.479 221 D N 0.117 120.626 120.400 0.182 0.000 2.328 221 D HA 0.114 4.754 4.640 -0.000 0.000 0.226 221 D C -0.302 176.038 176.300 0.067 0.000 1.066 221 D CA 0.610 54.686 54.000 0.126 0.000 0.861 221 D CB 0.058 40.964 40.800 0.176 0.000 0.912 221 D HN -0.002 nan 8.370 nan 0.000 0.521 222 V N 1.226 121.159 119.914 0.032 0.000 3.365 222 V HA -0.253 3.867 4.120 -0.000 0.000 0.467 222 V C 1.537 177.684 176.094 0.089 0.000 0.682 222 V CA 0.133 62.474 62.300 0.068 0.000 1.992 222 V CB -1.149 30.737 31.823 0.104 0.000 2.445 222 V HN 0.298 nan 8.190 nan 0.000 0.497 223 R N 3.980 124.531 120.500 0.085 0.000 2.081 223 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 223 R C 0.856 177.227 176.300 0.117 0.000 1.131 223 R CA 1.705 57.841 56.100 0.060 0.000 0.960 223 R CB 0.196 30.539 30.300 0.071 0.000 0.856 223 R HN 0.726 nan 8.270 nan 0.000 0.436 224 K N 1.474 122.021 120.400 0.245 0.000 2.227 224 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 224 K C -0.611 176.228 176.600 0.399 0.000 1.041 224 K CA -0.569 55.962 56.287 0.407 0.000 0.905 224 K CB 1.384 34.143 32.500 0.432 0.000 1.068 224 K HN 0.067 nan 8.250 nan 0.000 0.470 225 R N 2.352 123.108 120.500 0.427 0.000 2.854 225 R HA 0.550 4.890 4.340 -0.000 0.000 0.271 225 R C -0.411 176.145 176.300 0.426 0.000 0.994 225 R CA -0.903 55.436 56.100 0.397 0.000 0.945 225 R CB 1.140 31.679 30.300 0.398 0.000 1.194 225 R HN 0.538 nan 8.270 nan 0.000 0.476 226 I N 0.103 120.892 120.570 0.364 0.000 2.436 226 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 226 I C 0.079 176.417 176.117 0.368 0.000 1.010 226 I CA -0.414 61.096 61.300 0.349 0.000 1.098 226 I CB 2.330 40.490 38.000 0.266 0.000 1.266 226 I HN 0.354 nan 8.210 nan 0.000 0.434 227 T N 5.442 120.234 114.554 0.396 0.000 2.912 227 T HA 0.542 4.892 4.350 -0.000 0.000 0.299 227 T C -0.456 174.474 174.700 0.382 0.000 1.052 227 T CA -0.600 61.730 62.100 0.384 0.000 0.996 227 T CB 1.334 70.411 68.868 0.348 0.000 1.070 227 T HN 0.411 nan 8.240 nan 0.000 0.465 228 V N 3.341 123.477 119.914 0.371 0.000 3.096 228 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 228 V C 0.740 177.010 176.094 0.294 0.000 1.088 228 V CA -0.309 62.168 62.300 0.295 0.000 1.129 228 V CB 0.499 32.515 31.823 0.321 0.000 1.014 228 V HN 1.049 nan 8.190 nan 0.000 0.486 229 S N 3.143 118.994 115.700 0.251 0.000 2.603 229 S HA 0.264 4.734 4.470 -0.000 0.000 0.268 229 S C 0.725 175.456 174.600 0.218 0.000 1.317 229 S CA -0.060 58.312 58.200 0.286 0.000 1.012 229 S CB 1.121 64.465 63.200 0.240 0.000 0.926 229 S HN 1.055 nan 8.310 nan 0.000 0.539 230 L N 1.295 122.624 121.223 0.176 0.000 2.079 230 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 230 L C 2.023 178.991 176.870 0.163 0.000 1.081 230 L CA 2.345 57.261 54.840 0.126 0.000 0.752 230 L CB -1.216 40.824 42.059 -0.032 0.000 0.896 230 L HN 1.017 nan 8.230 nan 0.000 0.433 231 D N -1.376 119.089 120.400 0.109 0.000 2.117 231 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 231 D C 2.168 178.570 176.300 0.169 0.000 0.987 231 D CA 1.161 55.258 54.000 0.162 0.000 0.829 231 D CB -0.056 40.778 40.800 0.056 0.000 0.961 231 D HN 0.290 nan 8.370 nan 0.000 0.460 232 L N 0.075 121.380 121.223 0.137 0.000 2.046 232 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 232 L C 2.038 179.009 176.870 0.169 0.000 1.077 232 L CA 1.435 56.360 54.840 0.142 0.000 0.747 232 L CB -0.317 41.831 42.059 0.149 0.000 0.896 232 L HN 0.200 nan 8.230 nan 0.000 0.432 233 L N -1.147 120.201 121.223 0.207 0.000 2.109 233 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 233 L C 2.508 179.486 176.870 0.180 0.000 1.086 233 L CA 1.065 56.030 54.840 0.208 0.000 0.760 233 L CB -1.313 40.880 42.059 0.223 0.000 0.910 233 L HN 0.425 nan 8.230 nan 0.000 0.437 234 G N -0.225 108.710 108.800 0.226 0.000 2.432 234 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 234 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 234 G C 1.324 176.237 174.900 0.022 0.000 1.135 234 G CA 0.466 45.619 45.100 0.088 0.000 0.767 234 G HN 0.303 nan 8.290 nan 0.000 0.550 235 N N 1.029 119.776 118.700 0.079 0.000 2.515 235 N HA 0.132 4.872 4.740 -0.000 0.000 0.185 235 N C 1.159 176.699 175.510 0.050 0.000 1.109 235 N CA 0.472 53.552 53.050 0.050 0.000 0.903 235 N CB 0.006 38.531 38.487 0.064 0.000 0.969 235 N HN 0.332 nan 8.380 nan 0.000 0.450 236 A N 0.068 122.931 122.820 0.072 0.000 2.498 236 A HA 0.173 4.493 4.320 -0.000 0.000 0.239 236 A C 1.324 178.935 177.584 0.044 0.000 1.068 236 A CA -0.037 52.043 52.037 0.070 0.000 0.766 236 A CB 0.299 19.357 19.000 0.096 0.000 1.003 236 A HN 0.195 nan 8.150 nan 0.000 0.497 237 S N 0.160 115.881 115.700 0.035 0.000 2.461 237 S HA 0.076 4.546 4.470 -0.000 0.000 0.228 237 S C 0.874 175.490 174.600 0.026 0.000 1.005 237 S CA 1.204 59.418 58.200 0.022 0.000 0.942 237 S CB -0.070 63.137 63.200 0.012 0.000 0.776 237 S HN 0.869 nan 8.310 nan 0.000 0.514 238 S N 0.801 116.519 115.700 0.030 0.000 2.619 238 S HA 0.576 5.046 4.470 -0.000 0.000 0.280 238 S C -1.910 172.715 174.600 0.042 0.000 1.150 238 S CA -0.839 57.383 58.200 0.037 0.000 0.978 238 S CB 0.689 63.895 63.200 0.010 0.000 1.041 238 S HN 0.027 nan 8.310 nan 0.000 0.485 239 K N 3.680 124.117 120.400 0.061 0.000 2.323 239 K HA 0.621 4.940 4.320 -0.000 0.000 0.259 239 K C -1.017 175.605 176.600 0.037 0.000 0.947 239 K CA -0.167 56.137 56.287 0.028 0.000 0.819 239 K CB 1.446 33.994 32.500 0.081 0.000 1.109 239 K HN 0.571 nan 8.250 nan 0.000 0.429 240 I N 4.036 124.576 120.570 -0.049 0.000 2.382 240 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 240 I C -0.822 175.207 176.117 -0.146 0.000 1.007 240 I CA -0.736 60.568 61.300 0.007 0.000 1.142 240 I CB 0.601 38.656 38.000 0.093 0.000 1.289 240 I HN 0.391 nan 8.210 nan 0.000 0.453 241 F N 6.207 126.150 119.950 -0.011 0.000 2.396 241 F HA 0.407 4.934 4.527 -0.000 0.000 0.343 241 F C 0.201 175.982 175.800 -0.032 0.000 1.104 241 F CA -0.424 57.553 58.000 -0.038 0.000 1.161 241 F CB 1.055 39.959 39.000 -0.161 0.000 1.146 241 F HN 0.215 nan 8.300 nan 0.000 0.522 242 L N 5.772 127.124 121.223 0.216 0.000 2.297 242 L HA 0.371 4.711 4.340 -0.000 0.000 0.277 242 L C -0.850 176.174 176.870 0.256 0.000 1.040 242 L CA -0.198 54.835 54.840 0.321 0.000 0.867 242 L CB 0.371 42.612 42.059 0.302 0.000 1.244 242 L HN 0.489 nan 8.230 nan 0.000 0.433 243 L N 4.393 125.732 121.223 0.193 0.000 2.371 243 L HA 0.300 4.640 4.340 -0.000 0.000 0.262 243 L C 0.351 177.082 176.870 -0.232 0.000 1.054 243 L CA -0.363 54.453 54.840 -0.040 0.000 0.924 243 L CB 0.584 42.573 42.059 -0.116 0.000 1.295 243 L HN 0.611 nan 8.230 nan 0.000 0.441 244 N N 0.580 118.978 118.700 -0.503 0.000 2.321 244 N HA 0.036 4.776 4.740 -0.000 0.000 0.242 244 N C -0.186 175.026 175.510 -0.498 0.000 1.141 244 N CA -0.255 52.252 53.050 -0.905 0.000 0.864 244 N CB 0.646 38.177 38.487 -1.593 0.000 1.100 244 N HN 0.470 nan 8.380 nan 0.000 0.510 245 S N -2.147 113.352 115.700 -0.335 0.000 2.579 245 S HA 0.346 4.816 4.470 -0.000 0.000 0.272 245 S C 0.913 175.349 174.600 -0.274 0.000 1.141 245 S CA -0.096 57.941 58.200 -0.272 0.000 0.843 245 S CB 1.105 64.184 63.200 -0.201 0.000 1.122 245 S HN 0.127 nan 8.310 nan 0.000 0.468 246 T N -0.873 113.479 114.554 -0.336 0.000 2.759 246 T HA -0.130 4.219 4.350 -0.000 0.000 0.269 246 T C 1.033 175.660 174.700 -0.121 0.000 1.042 246 T CA 1.880 63.718 62.100 -0.437 0.000 1.140 246 T CB -0.953 67.550 68.868 -0.608 0.000 0.864 246 T HN 0.589 nan 8.240 nan 0.000 0.455 247 D N 1.572 121.920 120.400 -0.087 0.000 2.104 247 D HA -0.049 4.591 4.640 -0.000 0.000 0.194 247 D C 2.250 178.561 176.300 0.018 0.000 0.994 247 D CA 1.205 55.197 54.000 -0.013 0.000 0.830 247 D CB -0.197 40.585 40.800 -0.031 0.000 0.959 247 D HN 0.522 nan 8.370 nan 0.000 0.452 248 K N -0.005 120.382 120.400 -0.021 0.000 2.057 248 K HA -0.012 4.307 4.320 -0.000 0.000 0.206 248 K C 2.289 178.946 176.600 0.094 0.000 1.050 248 K CA 0.526 56.824 56.287 0.018 0.000 0.935 248 K CB -0.091 32.387 32.500 -0.036 0.000 0.715 248 K HN 0.160 nan 8.250 nan 0.000 0.439 249 L N 1.011 122.252 121.223 0.030 0.000 2.141 249 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 249 L C 1.727 178.823 176.870 0.376 0.000 1.094 249 L CA 0.856 55.746 54.840 0.084 0.000 0.763 249 L CB -0.420 41.509 42.059 -0.218 0.000 0.908 249 L HN 0.138 nan 8.230 nan 0.000 0.437 250 D N 0.399 120.996 120.400 0.328 0.000 2.117 250 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 250 D C 2.402 178.860 176.300 0.264 0.000 0.987 250 D CA 1.173 55.351 54.000 0.296 0.000 0.829 250 D CB -0.167 40.767 40.800 0.223 0.000 0.961 250 D HN 0.229 nan 8.370 nan 0.000 0.460 251 L N -0.133 121.232 121.223 0.237 0.000 2.012 251 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 251 L C 2.550 179.666 176.870 0.410 0.000 1.073 251 L CA 1.048 56.044 54.840 0.260 0.000 0.748 251 L CB -0.297 41.824 42.059 0.102 0.000 0.891 251 L HN 0.263 nan 8.230 nan 0.000 0.431 252 W N 1.587 123.016 121.300 0.215 0.000 2.358 252 W HA -0.260 4.400 4.660 -0.000 0.000 0.303 252 W C 2.562 179.206 176.519 0.207 0.000 1.208 252 W CA 1.992 59.470 57.345 0.222 0.000 1.274 252 W CB -0.071 29.534 29.460 0.242 0.000 1.138 252 W HN 0.181 nan 8.180 nan 0.000 0.515 253 K N 0.723 121.369 120.400 0.409 0.000 2.032 253 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 253 K C 1.054 177.673 176.600 0.032 0.000 1.048 253 K CA 1.268 57.665 56.287 0.183 0.000 0.927 253 K CB -0.374 32.234 32.500 0.179 0.000 0.712 253 K HN -0.052 nan 8.250 nan 0.000 0.441 257 L N 1.416 122.469 121.223 -0.283 0.000 2.012 257 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 257 L C 2.264 178.999 176.870 -0.226 0.000 1.073 257 L CA 2.156 56.833 54.840 -0.273 0.000 0.748 257 L CB -0.183 41.754 42.059 -0.204 0.000 0.891 257 L HN 0.129 nan 8.230 nan 0.000 0.431 258 K N -1.126 119.106 120.400 -0.280 0.000 2.296 258 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 258 K C 1.742 178.180 176.600 -0.271 0.000 1.048 258 K CA 1.051 57.189 56.287 -0.249 0.000 0.966 258 K CB 0.017 32.361 32.500 -0.260 0.000 0.754 258 K HN 0.496 nan 8.250 nan 0.000 0.466 259 S N -0.617 114.846 115.700 -0.396 0.000 2.577 259 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 259 S C 1.495 176.030 174.600 -0.108 0.000 0.962 259 S CA -0.408 57.623 58.200 -0.282 0.000 0.921 259 S CB -0.231 62.719 63.200 -0.416 0.000 0.789 259 S HN 0.295 nan 8.310 nan 0.000 0.497 260 Y N 2.561 122.730 120.300 -0.219 0.000 2.274 260 Y HA 0.165 4.714 4.550 -0.000 0.000 0.290 260 Y C 0.394 176.230 175.900 -0.107 0.000 1.145 260 Y CA 0.681 58.675 58.100 -0.176 0.000 1.203 260 Y CB 0.017 38.319 38.460 -0.264 0.000 0.984 260 Y HN 0.196 nan 8.280 nan 0.000 0.533 261 V N 2.084 121.929 119.914 -0.114 0.000 2.448 261 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 261 V C -0.660 175.365 176.094 -0.114 0.000 1.025 261 V CA -1.133 61.075 62.300 -0.153 0.000 0.859 261 V CB 1.480 33.252 31.823 -0.085 0.000 0.988 261 V HN 0.227 nan 8.190 nan 0.000 0.431 262 D N 1.783 122.104 120.400 -0.131 0.000 2.697 262 D HA -0.149 4.490 4.640 -0.000 0.000 0.238 262 D C 0.095 176.311 176.300 -0.141 0.000 1.152 262 D CA 0.812 54.738 54.000 -0.123 0.000 0.666 262 D CB -0.505 40.240 40.800 -0.091 0.000 1.037 262 D HN 0.471 nan 8.370 nan 0.000 0.423 263 V N 0.969 120.773 119.914 -0.183 0.000 2.584 263 V HA -0.085 4.035 4.120 -0.000 0.000 0.303 263 V C 0.597 176.497 176.094 -0.323 0.000 1.035 263 V CA 0.057 62.236 62.300 -0.202 0.000 1.172 263 V CB 0.960 32.635 31.823 -0.247 0.000 0.896 263 V HN 0.287 nan 8.190 nan 0.000 0.486 264 N N 6.404 124.999 118.700 -0.174 0.000 2.439 264 N HA 0.216 4.956 4.740 -0.000 0.000 0.249 264 N C 0.118 175.549 175.510 -0.132 0.000 1.003 264 N CA -0.149 52.778 53.050 -0.205 0.000 0.942 264 N CB 0.685 39.071 38.487 -0.168 0.000 1.115 264 N HN 0.678 nan 8.380 nan 0.000 0.505 265 Y N 1.219 121.518 120.300 -0.003 0.000 2.497 265 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 265 Y C 2.178 178.052 175.900 -0.044 0.000 1.137 265 Y CA 0.225 58.338 58.100 0.021 0.000 1.285 265 Y CB -0.323 38.142 38.460 0.009 0.000 0.991 265 Y HN 0.583 nan 8.280 nan 0.000 0.556 266 C N -0.582 118.736 119.300 0.029 0.000 2.456 266 C HA -0.017 4.442 4.460 -0.000 0.000 0.279 266 C C 2.352 177.285 174.990 -0.096 0.000 1.427 266 C CA 0.759 59.752 59.018 -0.043 0.000 1.778 266 C CB -1.211 26.459 27.740 -0.117 0.000 1.842 266 C HN 0.508 nan 8.230 nan 0.000 0.531 267 L N -2.675 118.435 121.223 -0.188 0.000 2.609 267 L HA 0.200 4.540 4.340 -0.000 0.000 0.230 267 L C -0.123 176.442 176.870 -0.508 0.000 1.064 267 L CA 0.611 55.219 54.840 -0.387 0.000 0.873 267 L CB 0.035 41.724 42.059 -0.618 0.000 1.139 267 L HN 0.215 nan 8.230 nan 0.000 0.490 268 Y N 0.355 120.657 120.300 0.004 0.000 2.658 268 Y HA 0.306 4.856 4.550 -0.000 0.000 0.362 268 Y C -1.746 174.245 175.900 0.153 0.000 1.017 268 Y CA -2.802 55.303 58.100 0.007 0.000 1.134 268 Y CB -0.045 38.336 38.460 -0.132 0.000 1.144 268 Y HN -0.089 nan 8.280 nan 0.000 0.655 269 P HA -0.208 nan 4.420 nan 0.000 0.218 269 P C 1.468 178.980 177.300 0.354 0.000 1.149 269 P CA 1.703 64.986 63.100 0.305 0.000 0.817 269 P CB 0.383 32.231 31.700 0.247 0.000 0.785 270 A N 0.015 123.028 122.820 0.322 0.000 1.978 270 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 270 A C 2.396 180.098 177.584 0.197 0.000 1.170 270 A CA 1.756 53.963 52.037 0.284 0.000 0.636 270 A CB -1.629 17.384 19.000 0.021 0.000 0.810 270 A HN 0.100 nan 8.150 nan 0.000 0.448 271 V N -1.695 118.329 119.914 0.185 0.000 2.548 271 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 271 V C 2.244 178.527 176.094 0.316 0.000 1.055 271 V CA 1.737 64.163 62.300 0.210 0.000 1.065 271 V CB -1.080 30.868 31.823 0.209 0.000 0.681 271 V HN 0.687 nan 8.190 nan 0.000 0.462 272 Y N 0.810 121.185 120.300 0.125 0.000 2.114 272 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 272 Y C 2.137 177.969 175.900 -0.114 0.000 1.165 272 Y CA 1.725 59.581 58.100 -0.408 0.000 1.148 272 Y CB -0.324 37.842 38.460 -0.490 0.000 0.972 272 Y HN 0.151 nan 8.280 nan 0.000 0.504 273 L N 0.001 121.283 121.223 0.099 0.000 2.017 273 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 273 L C 2.483 179.405 176.870 0.086 0.000 1.073 273 L CA 1.740 56.644 54.840 0.106 0.000 0.745 273 L CB -1.106 41.170 42.059 0.361 0.000 0.894 273 L HN 0.275 nan 8.230 nan 0.000 0.432 274 I N -0.331 120.334 120.570 0.159 0.000 2.118 274 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 274 I C 1.886 178.032 176.117 0.047 0.000 1.070 274 I CA 1.535 62.919 61.300 0.141 0.000 1.327 274 I CB -0.447 37.651 38.000 0.164 0.000 1.034 274 I HN 0.287 nan 8.210 nan 0.000 0.405 275 D N 0.562 120.966 120.400 0.006 0.000 2.312 275 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 275 D C 1.347 177.564 176.300 -0.138 0.000 0.964 275 D CA 0.624 54.607 54.000 -0.029 0.000 0.877 275 D CB -0.111 40.719 40.800 0.051 0.000 0.924 275 D HN 0.377 nan 8.370 nan 0.000 0.515 279 T N 0.870 115.487 114.554 0.104 0.000 2.806 279 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 279 T C 0.105 174.848 174.700 0.073 0.000 0.966 279 T CA 0.260 62.453 62.100 0.155 0.000 1.060 279 T CB 1.410 70.437 68.868 0.265 0.000 0.927 279 T HN -0.091 nan 8.240 nan 0.000 0.485 280 T N 2.706 117.304 114.554 0.072 0.000 2.856 280 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 280 T C -0.444 174.200 174.700 -0.094 0.000 1.008 280 T CA -0.584 61.475 62.100 -0.069 0.000 0.997 280 T CB 1.391 70.255 68.868 -0.006 0.000 0.992 280 T HN 0.316 nan 8.240 nan 0.000 0.454 281 V N 3.221 122.954 119.914 -0.300 0.000 2.487 281 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 281 V C -0.182 175.810 176.094 -0.170 0.000 1.028 281 V CA -0.826 61.311 62.300 -0.271 0.000 0.860 281 V CB 1.766 33.268 31.823 -0.535 0.000 0.991 281 V HN 0.731 nan 8.190 nan 0.000 0.427 282 V N 4.216 124.072 119.914 -0.096 0.000 2.465 282 V HA 0.628 4.747 4.120 -0.000 0.000 0.279 282 V C 0.490 176.698 176.094 0.191 0.000 1.045 282 V CA -0.228 62.027 62.300 -0.076 0.000 0.938 282 V CB 1.632 33.261 31.823 -0.324 0.000 0.986 282 V HN 1.034 nan 8.190 nan 0.000 0.467 283 T N 1.318 115.990 114.554 0.197 0.000 2.863 283 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 283 T C -0.857 173.950 174.700 0.179 0.000 1.009 283 T CA -0.693 61.480 62.100 0.122 0.000 0.989 283 T CB 1.579 70.422 68.868 -0.043 0.000 1.004 283 T HN 0.775 nan 8.240 nan 0.000 0.455 284 C N 1.656 120.936 119.300 -0.034 0.000 2.608 284 C HA 0.876 5.335 4.460 -0.000 0.000 0.325 284 C C 1.143 175.998 174.990 -0.226 0.000 1.147 284 C CA 0.972 59.933 59.018 -0.094 0.000 1.359 284 C CB 0.576 28.224 27.740 -0.154 0.000 1.912 284 C HN 1.607 nan 8.230 nan 0.000 0.466 285 G N 2.952 111.627 108.800 -0.209 0.000 3.006 285 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.195 285 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.195 285 G C -0.812 173.844 174.900 -0.407 0.000 1.034 285 G CA 0.052 44.935 45.100 -0.363 0.000 0.807 285 G HN 0.621 nan 8.290 nan 0.000 0.469 286 Y N 2.123 122.390 120.300 -0.055 0.000 2.361 286 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 286 Y C 0.331 176.260 175.900 0.048 0.000 0.965 286 Y CA -0.782 57.330 58.100 0.019 0.000 1.091 286 Y CB 1.921 40.442 38.460 0.101 0.000 1.182 286 Y HN 0.047 nan 8.280 nan 0.000 0.450 287 T N 4.577 119.259 114.554 0.213 0.000 2.884 287 T HA 0.116 4.466 4.350 -0.000 0.000 0.298 287 T C 0.202 174.985 174.700 0.139 0.000 0.998 287 T CA -0.283 61.899 62.100 0.138 0.000 1.124 287 T CB 0.019 68.940 68.868 0.089 0.000 0.931 287 T HN 0.708 nan 8.240 nan 0.000 0.531 288 N N 0.749 119.513 118.700 0.107 0.000 2.758 288 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 288 N C 0.173 175.720 175.510 0.063 0.000 1.076 288 N CA 0.371 53.460 53.050 0.065 0.000 0.696 288 N CB -1.326 37.180 38.487 0.032 0.000 0.979 288 N HN 0.790 nan 8.380 nan 0.000 0.550 289 Y N 1.475 121.759 120.300 -0.027 0.000 2.145 289 Y HA -0.029 4.521 4.550 -0.000 0.000 0.286 289 Y C -0.608 175.183 175.900 -0.181 0.000 1.145 289 Y CA 2.030 60.086 58.100 -0.072 0.000 1.148 289 Y CB -0.978 37.476 38.460 -0.011 0.000 0.981 289 Y HN 0.152 nan 8.280 nan 0.000 0.507 290 P HA -0.148 nan 4.420 nan 0.000 0.218 290 P C 0.182 177.296 177.300 -0.311 0.000 1.148 290 P CA 1.394 64.188 63.100 -0.509 0.000 0.822 290 P CB -0.069 31.445 31.700 -0.311 0.000 0.784 294 E N 1.367 121.516 120.200 -0.085 0.000 2.160 294 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 294 E C 0.983 177.587 176.600 0.006 0.000 0.991 294 E CA 1.928 58.326 56.400 -0.003 0.000 0.810 294 E CB 0.076 29.756 29.700 -0.033 0.000 0.742 294 E HN 0.490 nan 8.360 nan 0.000 0.466 295 D N 0.686 121.043 120.400 -0.072 0.000 2.133 295 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 295 D C 1.780 177.955 176.300 -0.207 0.000 0.997 295 D CA 1.016 54.947 54.000 -0.116 0.000 0.840 295 D CB -0.391 40.330 40.800 -0.132 0.000 0.947 295 D HN 0.268 nan 8.370 nan 0.000 0.452 296 I N -0.861 119.516 120.570 -0.322 0.000 2.502 296 I HA -0.231 3.939 4.170 -0.000 0.000 0.258 296 I C 0.433 175.989 176.117 -0.934 0.000 1.172 296 I CA 0.945 61.826 61.300 -0.698 0.000 1.430 296 I CB -0.293 37.120 38.000 -0.978 0.000 1.086 296 I HN -0.011 nan 8.210 nan 0.000 0.440 297 Y N 0.000 120.104 120.300 -0.326 0.000 2.660 297 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 297 Y CA 0.000 57.955 58.100 -0.242 0.000 1.940 297 Y CB 0.000 38.370 38.460 -0.150 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758