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 3esl_1_B DATA FIRST_RESID 29 DATA SEQUENCE QKEQHSQLNQ TKIAYEQRLL NDLEDMDDPL DLFLDYMIWI STSYIEVDSE DATA SEQUENCE SGQEVLRSTM ERCLIYIQDM ETYRNDPRFL KIWIWYINLF LSNNFHESEN DATA SEQUENCE TFKYMFNKGI GTKLSLFYEE FSKLLENAQF FLEAKVLLEL GAENNCRPYN DATA SEQUENCE RLLRSLSNYE DRLREMNIVE NQNSVPDSRE RLKGRLIYRT APFFIRKFLT DATA SEQUENCE SS 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 29 Q HA 0.000 nan 4.340 nan 0.000 0.214 29 Q C 0.000 176.044 176.000 0.073 0.000 1.003 29 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 29 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 30 K N 1.097 121.529 120.400 0.053 0.000 2.097 30 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 30 K C 1.673 178.341 176.600 0.114 0.000 1.049 30 K CA 1.736 58.066 56.287 0.071 0.000 0.933 30 K CB 0.037 32.556 32.500 0.031 0.000 0.717 30 K HN 0.230 nan 8.250 nan 0.000 0.442 31 E N 1.701 121.949 120.200 0.080 0.000 2.077 31 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 31 E C 2.106 178.759 176.600 0.089 0.000 0.989 31 E CA 1.463 57.908 56.400 0.074 0.000 0.800 31 E CB -0.072 29.659 29.700 0.051 0.000 0.746 31 E HN 0.357 nan 8.360 nan 0.000 0.452 32 Q N -0.801 119.056 119.800 0.095 0.000 2.020 32 Q HA -0.272 4.068 4.340 -0.001 0.000 0.202 32 Q C 2.147 178.224 176.000 0.128 0.000 0.982 32 Q CA 1.877 57.740 55.803 0.100 0.000 0.838 32 Q CB -0.395 28.395 28.738 0.087 0.000 0.899 32 Q HN 0.574 nan 8.270 nan 0.000 0.423 33 H N -0.116 118.988 119.070 0.057 0.000 2.357 33 H HA -0.141 4.414 4.556 -0.001 0.000 0.296 33 H C 2.232 177.608 175.328 0.079 0.000 1.108 33 H CA 2.256 58.343 56.048 0.065 0.000 1.273 33 H CB -0.286 29.505 29.762 0.048 0.000 1.367 33 H HN 0.280 nan 8.280 nan 0.000 0.498 34 S N -1.034 114.746 115.700 0.134 0.000 2.368 34 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 34 S C 2.206 176.831 174.600 0.042 0.000 1.029 34 S CA 1.425 59.671 58.200 0.077 0.000 0.988 34 S CB -0.257 63.003 63.200 0.101 0.000 0.838 34 S HN 0.549 nan 8.310 nan 0.000 0.462 35 Q N 1.063 120.902 119.800 0.064 0.000 2.079 35 Q HA 0.076 4.415 4.340 -0.001 0.000 0.200 35 Q C 2.040 178.108 176.000 0.113 0.000 0.974 35 Q CA 1.664 57.510 55.803 0.072 0.000 0.840 35 Q CB -0.680 28.106 28.738 0.081 0.000 0.898 35 Q HN 0.647 nan 8.270 nan 0.000 0.430 36 L N 0.295 121.603 121.223 0.141 0.000 2.042 36 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 36 L C 2.256 179.277 176.870 0.253 0.000 1.076 36 L CA 1.538 56.545 54.840 0.278 0.000 0.749 36 L CB -0.633 41.529 42.059 0.172 0.000 0.893 36 L HN 0.345 nan 8.230 nan 0.000 0.432 37 N N -0.124 118.604 118.700 0.046 0.000 2.149 37 N HA -0.225 4.514 4.740 -0.001 0.000 0.188 37 N C 1.910 177.439 175.510 0.032 0.000 1.019 37 N CA 1.381 54.442 53.050 0.018 0.000 0.857 37 N CB 0.028 38.464 38.487 -0.084 0.000 0.997 37 N HN 0.305 nan 8.380 nan 0.000 0.426 38 Q N -1.112 118.698 119.800 0.016 0.000 2.084 38 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 38 Q C 1.742 177.693 176.000 -0.081 0.000 0.978 38 Q CA 1.765 57.554 55.803 -0.023 0.000 0.844 38 Q CB -0.126 28.601 28.738 -0.018 0.000 0.898 38 Q HN 0.433 nan 8.270 nan 0.000 0.426 39 T N 1.125 115.629 114.554 -0.083 0.000 2.777 39 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 39 T C 1.688 176.149 174.700 -0.398 0.000 1.040 39 T CA 1.312 63.237 62.100 -0.292 0.000 1.141 39 T CB -0.119 68.570 68.868 -0.298 0.000 0.868 39 T HN 0.259 nan 8.240 nan 0.000 0.444 40 K N 0.958 121.253 120.400 -0.174 0.000 2.032 40 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 40 K C 2.238 178.811 176.600 -0.045 0.000 1.048 40 K CA 1.422 57.724 56.287 0.025 0.000 0.927 40 K CB -0.397 32.289 32.500 0.310 0.000 0.712 40 K HN 0.297 nan 8.250 nan 0.000 0.441 41 I N 1.266 121.806 120.570 -0.050 0.000 2.208 41 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 41 I C 2.542 178.567 176.117 -0.155 0.000 1.097 41 I CA 1.335 62.590 61.300 -0.075 0.000 1.363 41 I CB -0.370 37.599 38.000 -0.051 0.000 1.051 41 I HN 0.310 nan 8.210 nan 0.000 0.413 42 A N -0.026 122.659 122.820 -0.224 0.000 1.902 42 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 42 A C 2.179 179.522 177.584 -0.402 0.000 1.181 42 A CA 1.583 53.435 52.037 -0.309 0.000 0.623 42 A CB -0.972 17.802 19.000 -0.377 0.000 0.818 42 A HN 0.386 nan 8.150 nan 0.000 0.443 43 Y N 0.405 120.389 120.300 -0.527 0.000 2.181 43 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 43 Y C 2.617 178.121 175.900 -0.660 0.000 1.146 43 Y CA 1.662 59.318 58.100 -0.740 0.000 1.164 43 Y CB -0.108 37.558 38.460 -1.324 0.000 0.982 43 Y HN 0.322 nan 8.280 nan 0.000 0.515 44 E N -0.159 119.835 120.200 -0.344 0.000 2.110 44 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 44 E C 2.026 178.526 176.600 -0.166 0.000 0.988 44 E CA 1.021 57.301 56.400 -0.200 0.000 0.804 44 E CB -0.178 29.481 29.700 -0.069 0.000 0.745 44 E HN 0.542 nan 8.360 nan 0.000 0.458 45 Q N 0.373 120.069 119.800 -0.172 0.000 2.119 45 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 45 Q C 2.187 178.085 176.000 -0.169 0.000 0.972 45 Q CA 0.914 56.628 55.803 -0.148 0.000 0.847 45 Q CB -0.295 28.360 28.738 -0.140 0.000 0.903 45 Q HN 0.284 nan 8.270 nan 0.000 0.433 46 R N 0.157 120.524 120.500 -0.221 0.000 2.096 46 R HA -0.031 4.308 4.340 -0.001 0.000 0.235 46 R C 2.476 178.641 176.300 -0.224 0.000 1.127 46 R CA 0.816 56.785 56.100 -0.219 0.000 0.968 46 R CB -0.325 29.821 30.300 -0.256 0.000 0.861 46 R HN 0.198 nan 8.270 nan 0.000 0.440 47 L N 0.504 121.569 121.223 -0.263 0.000 2.083 47 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 47 L C 2.241 178.980 176.870 -0.218 0.000 1.083 47 L CA 1.184 55.834 54.840 -0.316 0.000 0.752 47 L CB -0.366 41.507 42.059 -0.311 0.000 0.899 47 L HN 0.218 nan 8.230 nan 0.000 0.433 48 L N -0.621 120.515 121.223 -0.145 0.000 2.131 48 L HA -0.103 4.236 4.340 -0.001 0.000 0.206 48 L C 1.994 178.819 176.870 -0.076 0.000 1.087 48 L CA 0.837 55.624 54.840 -0.087 0.000 0.767 48 L CB -0.316 41.707 42.059 -0.061 0.000 0.917 48 L HN 0.348 nan 8.230 nan 0.000 0.441 49 N N -1.173 117.470 118.700 -0.094 0.000 2.407 49 N HA -0.035 4.704 4.740 -0.001 0.000 0.182 49 N C 0.832 176.299 175.510 -0.071 0.000 1.079 49 N CA 0.610 53.617 53.050 -0.073 0.000 0.882 49 N CB 0.358 38.799 38.487 -0.077 0.000 1.106 49 N HN 0.212 nan 8.380 nan 0.000 0.461 50 D N 0.278 120.618 120.400 -0.099 0.000 2.422 50 D HA 0.175 4.815 4.640 -0.001 0.000 0.218 50 D C 2.063 178.319 176.300 -0.073 0.000 1.047 50 D CA -0.091 53.858 54.000 -0.085 0.000 0.885 50 D CB 0.369 41.105 40.800 -0.106 0.000 1.035 50 D HN 0.057 nan 8.370 nan 0.000 0.502 51 L N 1.091 122.245 121.223 -0.115 0.000 2.012 51 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 51 L C 2.412 179.310 176.870 0.046 0.000 1.073 51 L CA 1.379 56.157 54.840 -0.104 0.000 0.748 51 L CB -0.213 41.673 42.059 -0.288 0.000 0.891 51 L HN 0.068 nan 8.230 nan 0.000 0.431 52 E N -0.097 120.143 120.200 0.066 0.000 2.160 52 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 52 E C 0.934 177.583 176.600 0.083 0.000 0.991 52 E CA 1.471 57.941 56.400 0.117 0.000 0.810 52 E CB 0.165 29.917 29.700 0.085 0.000 0.742 52 E HN 0.460 nan 8.360 nan 0.000 0.466 53 D N -0.460 119.968 120.400 0.046 0.000 2.349 53 D HA 0.090 4.729 4.640 -0.001 0.000 0.214 53 D C 0.066 176.388 176.300 0.036 0.000 1.063 53 D CA 0.176 54.196 54.000 0.034 0.000 0.847 53 D CB 0.195 41.003 40.800 0.014 0.000 0.933 53 D HN 0.220 nan 8.370 nan 0.000 0.513 54 M N 0.708 120.339 119.600 0.051 0.000 2.233 54 M HA 0.055 4.534 4.480 -0.001 0.000 0.350 54 M C 0.964 177.309 176.300 0.075 0.000 1.176 54 M CA -0.194 55.139 55.300 0.055 0.000 1.150 54 M CB 1.240 33.876 32.600 0.059 0.000 1.530 54 M HN -0.268 nan 8.290 nan 0.000 0.459 55 D N 0.983 121.419 120.400 0.060 0.000 2.144 55 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 55 D C 0.164 176.521 176.300 0.096 0.000 0.978 55 D CA 1.540 55.573 54.000 0.056 0.000 0.833 55 D CB 0.120 40.940 40.800 0.033 0.000 0.961 55 D HN 0.524 nan 8.370 nan 0.000 0.470 56 D N -0.393 120.085 120.400 0.130 0.000 2.502 56 D HA 0.116 4.755 4.640 -0.001 0.000 0.301 56 D C -1.734 174.704 176.300 0.230 0.000 1.202 56 D CA -1.937 52.196 54.000 0.221 0.000 0.878 56 D CB 1.179 42.082 40.800 0.172 0.000 1.062 56 D HN -0.095 nan 8.370 nan 0.000 0.499 57 P HA -0.169 nan 4.420 nan 0.000 0.218 57 P C 1.736 179.162 177.300 0.210 0.000 1.148 57 P CA 0.236 63.456 63.100 0.200 0.000 0.822 57 P CB 0.573 32.466 31.700 0.322 0.000 0.784 58 L N 1.185 122.497 121.223 0.148 0.000 2.081 58 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 58 L C 2.015 178.999 176.870 0.189 0.000 1.080 58 L CA 2.099 56.981 54.840 0.071 0.000 0.754 58 L CB -1.780 40.126 42.059 -0.256 0.000 0.893 58 L HN -0.110 nan 8.230 nan 0.000 0.433 59 D N -1.366 119.138 120.400 0.174 0.000 2.144 59 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 59 D C 2.101 178.483 176.300 0.137 0.000 0.984 59 D CA 1.153 55.248 54.000 0.157 0.000 0.834 59 D CB -0.063 40.819 40.800 0.137 0.000 0.955 59 D HN 0.307 nan 8.370 nan 0.000 0.465 60 L N -0.566 120.705 121.223 0.079 0.000 2.027 60 L HA -0.032 4.307 4.340 -0.001 0.000 0.206 60 L C 1.843 178.724 176.870 0.018 0.000 1.074 60 L CA 1.596 56.437 54.840 0.002 0.000 0.745 60 L CB -0.940 41.026 42.059 -0.155 0.000 0.898 60 L HN 0.036 nan 8.230 nan 0.000 0.433 61 F N -0.527 119.458 119.950 0.059 0.000 2.126 61 F HA -0.241 4.285 4.527 -0.001 0.000 0.299 61 F C 2.347 178.202 175.800 0.092 0.000 1.096 61 F CA 1.668 59.710 58.000 0.070 0.000 1.255 61 F CB -0.755 38.252 39.000 0.010 0.000 0.997 61 F HN 0.025 nan 8.300 nan 0.000 0.479 62 L N -0.555 120.846 121.223 0.297 0.000 2.017 62 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 62 L C 2.428 179.414 176.870 0.194 0.000 1.073 62 L CA 1.635 56.624 54.840 0.247 0.000 0.745 62 L CB -0.714 41.487 42.059 0.236 0.000 0.894 62 L HN 0.172 nan 8.230 nan 0.000 0.432 63 D N -0.614 119.897 120.400 0.185 0.000 2.116 63 D HA -0.286 4.354 4.640 -0.001 0.000 0.193 63 D C 2.075 178.448 176.300 0.123 0.000 0.998 63 D CA 1.592 55.706 54.000 0.189 0.000 0.836 63 D CB 0.009 40.949 40.800 0.233 0.000 0.951 63 D HN 0.258 nan 8.370 nan 0.000 0.449 64 Y N 1.187 121.361 120.300 -0.209 0.000 2.145 64 Y HA -0.143 4.407 4.550 -0.001 0.000 0.286 64 Y C 2.494 178.276 175.900 -0.196 0.000 1.145 64 Y CA 1.249 58.991 58.100 -0.598 0.000 1.148 64 Y CB -0.722 37.435 38.460 -0.504 0.000 0.981 64 Y HN -0.015 nan 8.280 nan 0.000 0.507 65 M N -1.055 118.505 119.600 -0.066 0.000 2.108 65 M HA -0.254 4.226 4.480 -0.001 0.000 0.261 65 M C 1.952 178.182 176.300 -0.117 0.000 1.066 65 M CA 1.399 56.623 55.300 -0.126 0.000 1.107 65 M CB -0.391 32.212 32.600 0.007 0.000 1.356 65 M HN 0.146 nan 8.290 nan 0.000 0.406 66 I N -1.075 119.476 120.570 -0.032 0.000 2.226 66 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 66 I C 2.182 178.267 176.117 -0.054 0.000 1.100 66 I CA 1.497 62.763 61.300 -0.057 0.000 1.374 66 I CB -1.289 36.728 38.000 0.029 0.000 1.057 66 I HN 0.533 nan 8.210 nan 0.000 0.413 67 W N 1.947 123.176 121.300 -0.119 0.000 2.355 67 W HA -0.183 4.476 4.660 -0.001 0.000 0.309 67 W C 2.486 178.927 176.519 -0.130 0.000 1.206 67 W CA 1.614 58.914 57.345 -0.075 0.000 1.284 67 W CB -0.425 29.029 29.460 -0.011 0.000 1.145 67 W HN -0.006 nan 8.180 nan 0.000 0.502 68 I N -0.026 120.453 120.570 -0.151 0.000 2.151 68 I HA -0.404 3.766 4.170 -0.001 0.000 0.243 68 I C 2.773 178.588 176.117 -0.504 0.000 1.080 68 I CA 1.931 63.002 61.300 -0.382 0.000 1.339 68 I CB -1.112 36.716 38.000 -0.286 0.000 1.039 68 I HN 0.015 nan 8.210 nan 0.000 0.409 69 S N 0.052 115.494 115.700 -0.430 0.000 2.355 69 S HA -0.183 4.286 4.470 -0.001 0.000 0.222 69 S C 2.116 176.256 174.600 -0.766 0.000 1.031 69 S CA 2.139 60.035 58.200 -0.506 0.000 0.993 69 S CB -0.447 62.504 63.200 -0.415 0.000 0.859 69 S HN 0.636 nan 8.310 nan 0.000 0.453 70 T N -0.442 113.739 114.554 -0.622 0.000 3.088 70 T HA 0.063 4.413 4.350 -0.001 0.000 0.259 70 T C 1.804 176.181 174.700 -0.539 0.000 1.122 70 T CA 1.158 62.902 62.100 -0.595 0.000 1.095 70 T CB -0.379 68.330 68.868 -0.266 0.000 0.930 70 T HN 0.453 nan 8.240 nan 0.000 0.508 71 S N 0.250 115.540 115.700 -0.684 0.000 2.496 71 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 71 S C 0.716 175.169 174.600 -0.244 0.000 0.996 71 S CA -0.216 57.648 58.200 -0.560 0.000 0.927 71 S CB -1.042 61.426 63.200 -1.220 0.000 0.774 71 S HN 0.560 nan 8.310 nan 0.000 0.524 72 Y N -0.256 119.856 120.300 -0.313 0.000 3.978 72 Y HA -0.264 4.286 4.550 -0.001 0.000 0.219 72 Y C 1.115 176.906 175.900 -0.181 0.000 1.153 72 Y CA 0.428 58.405 58.100 -0.205 0.000 1.718 72 Y CB -2.649 35.727 38.460 -0.139 0.000 1.541 72 Y HN 0.432 nan 8.280 nan 0.000 0.640 73 I N 0.519 120.971 120.570 -0.197 0.000 2.248 73 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 73 I C 1.719 177.820 176.117 -0.027 0.000 1.107 73 I CA 2.080 63.306 61.300 -0.122 0.000 1.373 73 I CB -0.019 37.864 38.000 -0.195 0.000 1.055 73 I HN 0.360 nan 8.210 nan 0.000 0.418 74 E N -0.386 119.787 120.200 -0.045 0.000 2.444 74 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 74 E C 1.828 178.443 176.600 0.024 0.000 1.041 74 E CA 0.006 56.406 56.400 -0.000 0.000 0.883 74 E CB 0.596 30.285 29.700 -0.019 0.000 1.024 74 E HN 0.383 nan 8.360 nan 0.000 0.470 75 V N 1.668 121.612 119.914 0.050 0.000 2.469 75 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 75 V C 0.872 176.989 176.094 0.038 0.000 1.064 75 V CA 1.928 64.269 62.300 0.069 0.000 1.066 75 V CB 0.040 31.930 31.823 0.112 0.000 0.667 75 V HN 0.175 nan 8.190 nan 0.000 0.461 76 D N -0.315 120.108 120.400 0.039 0.000 2.368 76 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 76 D C 0.763 177.081 176.300 0.030 0.000 1.112 76 D CA 0.312 54.329 54.000 0.028 0.000 0.834 76 D CB 0.385 41.202 40.800 0.027 0.000 0.953 76 D HN 0.417 nan 8.370 nan 0.000 0.505 77 S N 0.701 116.422 115.700 0.035 0.000 2.465 77 S HA 0.019 4.488 4.470 -0.001 0.000 0.280 77 S C 1.278 175.893 174.600 0.026 0.000 1.232 77 S CA -0.255 57.966 58.200 0.035 0.000 1.066 77 S CB 0.850 64.073 63.200 0.038 0.000 0.929 77 S HN 0.043 nan 8.310 nan 0.000 0.494 78 E N 2.857 123.071 120.200 0.023 0.000 2.268 78 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 78 E C 1.461 178.072 176.600 0.019 0.000 0.995 78 E CA 1.187 57.597 56.400 0.017 0.000 0.836 78 E CB 0.035 29.743 29.700 0.014 0.000 0.763 78 E HN 0.841 nan 8.360 nan 0.000 0.491 79 S N -0.465 115.250 115.700 0.024 0.000 2.577 79 S HA 0.329 4.798 4.470 -0.001 0.000 0.219 79 S C 0.925 175.545 174.600 0.033 0.000 0.962 79 S CA -0.040 58.175 58.200 0.025 0.000 0.921 79 S CB 0.444 63.659 63.200 0.025 0.000 0.789 79 S HN 0.343 nan 8.310 nan 0.000 0.497 80 G N 1.763 110.584 108.800 0.035 0.000 2.642 80 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.231 80 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.231 80 G C -0.556 174.382 174.900 0.064 0.000 1.338 80 G CA -0.399 44.732 45.100 0.051 0.000 0.883 80 G HN 0.454 nan 8.290 nan 0.000 0.570 81 Q N 0.507 120.378 119.800 0.118 0.000 3.247 81 Q HA 0.233 4.572 4.340 -0.001 0.000 0.326 81 Q C 1.462 177.515 176.000 0.088 0.000 1.402 81 Q CA 0.041 55.915 55.803 0.119 0.000 0.994 81 Q CB 0.238 29.072 28.738 0.160 0.000 1.647 81 Q HN 0.678 nan 8.270 nan 0.000 0.523 82 E N 0.038 120.250 120.200 0.019 0.000 2.110 82 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 82 E C 1.653 178.217 176.600 -0.060 0.000 0.988 82 E CA 1.104 57.479 56.400 -0.043 0.000 0.804 82 E CB 0.255 29.948 29.700 -0.012 0.000 0.745 82 E HN 0.287 nan 8.360 nan 0.000 0.458 83 V N 1.442 121.340 119.914 -0.027 0.000 2.307 83 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 83 V C 2.322 178.359 176.094 -0.096 0.000 1.045 83 V CA 1.312 63.590 62.300 -0.037 0.000 1.024 83 V CB -0.403 31.417 31.823 -0.004 0.000 0.651 83 V HN 0.215 nan 8.190 nan 0.000 0.449 84 L N 0.392 121.568 121.223 -0.077 0.000 2.017 84 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 84 L C 2.585 179.423 176.870 -0.053 0.000 1.073 84 L CA 2.155 56.957 54.840 -0.064 0.000 0.745 84 L CB -0.779 41.299 42.059 0.032 0.000 0.894 84 L HN 0.219 nan 8.230 nan 0.000 0.432 85 R N -1.136 119.259 120.500 -0.175 0.000 2.083 85 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 85 R C 2.532 178.647 176.300 -0.308 0.000 1.137 85 R CA 1.769 57.513 56.100 -0.592 0.000 0.951 85 R CB -0.540 29.102 30.300 -1.098 0.000 0.851 85 R HN 0.534 nan 8.270 nan 0.000 0.434 86 S N -0.739 114.842 115.700 -0.197 0.000 2.368 86 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 86 S C 1.746 176.290 174.600 -0.093 0.000 1.030 86 S CA 1.949 60.081 58.200 -0.112 0.000 0.999 86 S CB -0.339 62.836 63.200 -0.042 0.000 0.844 86 S HN 0.525 nan 8.310 nan 0.000 0.459 87 T N 2.408 116.910 114.554 -0.087 0.000 2.746 87 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 87 T C 1.866 176.514 174.700 -0.086 0.000 1.039 87 T CA 1.706 63.782 62.100 -0.040 0.000 1.142 87 T CB -0.312 68.447 68.868 -0.182 0.000 0.866 87 T HN 0.418 nan 8.240 nan 0.000 0.444 88 M N 0.719 120.233 119.600 -0.143 0.000 2.132 88 M HA -0.088 4.392 4.480 -0.001 0.000 0.263 88 M C 2.403 178.411 176.300 -0.486 0.000 1.065 88 M CA 1.619 56.785 55.300 -0.224 0.000 1.122 88 M CB -0.440 32.130 32.600 -0.050 0.000 1.365 88 M HN 0.297 nan 8.290 nan 0.000 0.411 89 E N 0.067 119.953 120.200 -0.524 0.000 2.077 89 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 89 E C 2.100 178.476 176.600 -0.373 0.000 0.989 89 E CA 1.100 57.100 56.400 -0.666 0.000 0.800 89 E CB -0.093 29.326 29.700 -0.470 0.000 0.746 89 E HN 0.442 nan 8.360 nan 0.000 0.452 90 R N 0.235 120.591 120.500 -0.241 0.000 2.091 90 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 90 R C 2.654 178.711 176.300 -0.406 0.000 1.136 90 R CA 1.326 57.325 56.100 -0.169 0.000 0.959 90 R CB -0.803 29.530 30.300 0.055 0.000 0.856 90 R HN 0.297 nan 8.270 nan 0.000 0.437 91 C N 1.075 119.943 119.300 -0.719 0.000 2.413 91 C HA -0.089 4.370 4.460 -0.001 0.000 0.276 91 C C 2.529 177.139 174.990 -0.632 0.000 1.236 91 C CA 0.836 59.070 59.018 -1.307 0.000 1.735 91 C CB -1.004 26.171 27.740 -0.941 0.000 2.031 91 C HN 0.443 nan 8.230 nan 0.000 0.474 92 L N 0.326 121.244 121.223 -0.508 0.000 2.046 92 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 92 L C 2.540 179.335 176.870 -0.124 0.000 1.077 92 L CA 1.733 56.330 54.840 -0.405 0.000 0.747 92 L CB -0.601 40.878 42.059 -0.965 0.000 0.896 92 L HN 0.374 nan 8.230 nan 0.000 0.432 93 I N -1.537 118.915 120.570 -0.197 0.000 2.252 93 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 93 I C 2.535 178.557 176.117 -0.158 0.000 1.102 93 I CA 1.391 62.550 61.300 -0.235 0.000 1.385 93 I CB -0.307 37.351 38.000 -0.571 0.000 1.064 93 I HN 0.151 nan 8.210 nan 0.000 0.414 94 Y N 1.171 121.312 120.300 -0.265 0.000 2.163 94 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 94 Y C 2.349 178.162 175.900 -0.146 0.000 1.136 94 Y CA 1.625 59.632 58.100 -0.155 0.000 1.147 94 Y CB 0.151 38.564 38.460 -0.078 0.000 0.987 94 Y HN -0.011 nan 8.280 nan 0.000 0.509 95 I N 0.784 121.264 120.570 -0.151 0.000 3.030 95 I HA -0.182 3.987 4.170 -0.001 0.000 0.270 95 I C 2.215 178.131 176.117 -0.335 0.000 1.211 95 I CA 1.143 62.214 61.300 -0.382 0.000 1.479 95 I CB -1.185 36.320 38.000 -0.824 0.000 1.105 95 I HN 0.477 nan 8.210 nan 0.000 0.447 96 Q N 0.632 120.436 119.800 0.006 0.000 2.226 96 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 96 Q C 1.056 177.110 176.000 0.090 0.000 0.975 96 Q CA 1.529 57.494 55.803 0.269 0.000 0.866 96 Q CB -0.283 28.761 28.738 0.510 0.000 0.915 96 Q HN 0.310 nan 8.270 nan 0.000 0.440 97 D N 0.662 121.051 120.400 -0.019 0.000 2.312 97 D HA 0.007 4.646 4.640 -0.001 0.000 0.211 97 D C 0.184 176.454 176.300 -0.050 0.000 0.964 97 D CA 0.787 54.761 54.000 -0.043 0.000 0.877 97 D CB 0.036 40.778 40.800 -0.097 0.000 0.924 97 D HN 0.404 nan 8.370 nan 0.000 0.515 98 M N 1.426 120.995 119.600 -0.052 0.000 2.094 98 M HA 0.092 4.572 4.480 -0.001 0.000 0.348 98 M C 1.361 177.665 176.300 0.007 0.000 1.267 98 M CA -0.228 55.067 55.300 -0.008 0.000 1.125 98 M CB 1.194 33.849 32.600 0.093 0.000 1.527 98 M HN -0.059 nan 8.290 nan 0.000 0.447 99 E N 0.933 121.120 120.200 -0.022 0.000 2.209 99 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 99 E C 1.346 177.922 176.600 -0.041 0.000 0.993 99 E CA 1.933 58.317 56.400 -0.027 0.000 0.819 99 E CB -0.362 29.312 29.700 -0.043 0.000 0.745 99 E HN 0.792 nan 8.360 nan 0.000 0.477 100 T N -1.648 112.852 114.554 -0.091 0.000 2.881 100 T HA -0.187 4.162 4.350 -0.001 0.000 0.270 100 T C 1.271 175.846 174.700 -0.208 0.000 1.068 100 T CA 0.930 62.920 62.100 -0.182 0.000 1.131 100 T CB -0.449 68.238 68.868 -0.301 0.000 0.871 100 T HN 0.274 nan 8.240 nan 0.000 0.479 101 Y N 0.603 120.851 120.300 -0.088 0.000 2.466 101 Y HA 0.468 5.018 4.550 -0.001 0.000 0.272 101 Y C 2.445 178.373 175.900 0.047 0.000 1.169 101 Y CA -1.059 56.983 58.100 -0.095 0.000 1.285 101 Y CB -0.197 38.046 38.460 -0.362 0.000 1.078 101 Y HN 0.103 nan 8.280 nan 0.000 0.523 102 R N 0.804 121.401 120.500 0.161 0.000 2.103 102 R HA -0.127 4.212 4.340 -0.001 0.000 0.242 102 R C 0.585 176.969 176.300 0.140 0.000 1.142 102 R CA 1.804 57.994 56.100 0.149 0.000 0.960 102 R CB -0.056 30.257 30.300 0.021 0.000 0.858 102 R HN 0.165 nan 8.270 nan 0.000 0.439 103 N N 0.707 119.471 118.700 0.106 0.000 2.401 103 N HA -0.010 4.729 4.740 -0.001 0.000 0.264 103 N C -1.290 174.297 175.510 0.129 0.000 1.238 103 N CA -0.103 52.999 53.050 0.088 0.000 0.889 103 N CB 0.637 39.145 38.487 0.035 0.000 1.196 103 N HN 0.190 nan 8.380 nan 0.000 0.511 104 D N 2.011 122.540 120.400 0.216 0.000 2.317 104 D HA 0.102 4.741 4.640 -0.001 0.000 0.252 104 D C -1.297 175.137 176.300 0.223 0.000 1.174 104 D CA -1.680 52.462 54.000 0.236 0.000 0.866 104 D CB 1.934 42.961 40.800 0.379 0.000 1.127 104 D HN 0.092 nan 8.370 nan 0.000 0.467 105 P HA -0.115 nan 4.420 nan 0.000 0.220 105 P C 1.058 178.405 177.300 0.079 0.000 1.148 105 P CA 0.795 63.961 63.100 0.111 0.000 0.803 105 P CB 0.455 32.214 31.700 0.098 0.000 0.782 106 R N -1.580 118.992 120.500 0.120 0.000 2.092 106 R HA -0.088 4.251 4.340 -0.001 0.000 0.231 106 R C 2.342 178.680 176.300 0.064 0.000 1.119 106 R CA 1.024 57.169 56.100 0.075 0.000 0.970 106 R CB -0.931 29.456 30.300 0.144 0.000 0.864 106 R HN 0.152 nan 8.270 nan 0.000 0.440 107 F N 1.571 121.522 119.950 0.002 0.000 2.113 107 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 107 F C 1.970 177.828 175.800 0.095 0.000 1.103 107 F CA 0.882 58.887 58.000 0.009 0.000 1.248 107 F CB -0.563 38.489 39.000 0.087 0.000 0.999 107 F HN -0.092 nan 8.300 nan 0.000 0.475 108 L N 1.065 122.315 121.223 0.045 0.000 2.043 108 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 108 L C 2.224 179.013 176.870 -0.135 0.000 1.075 108 L CA 1.996 56.821 54.840 -0.026 0.000 0.752 108 L CB -0.975 41.103 42.059 0.031 0.000 0.891 108 L HN 0.087 nan 8.230 nan 0.000 0.432 109 K N -0.586 119.630 120.400 -0.307 0.000 2.147 109 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 109 K C 2.054 177.980 176.600 -1.123 0.000 1.049 109 K CA 1.745 57.589 56.287 -0.737 0.000 0.936 109 K CB -0.280 31.687 32.500 -0.888 0.000 0.722 109 K HN 0.404 nan 8.250 nan 0.000 0.446 110 I N -0.627 119.483 120.570 -0.766 0.000 2.226 110 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 110 I C 1.864 177.787 176.117 -0.324 0.000 1.100 110 I CA 1.351 62.359 61.300 -0.486 0.000 1.374 110 I CB -0.306 37.495 38.000 -0.331 0.000 1.057 110 I HN 0.267 nan 8.210 nan 0.000 0.413 111 W N 0.597 121.652 121.300 -0.408 0.000 2.335 111 W HA -0.205 4.454 4.660 -0.001 0.000 0.311 111 W C 2.463 178.863 176.519 -0.199 0.000 1.213 111 W CA 0.630 57.794 57.345 -0.301 0.000 1.274 111 W CB -0.404 28.842 29.460 -0.356 0.000 1.148 111 W HN -0.003 nan 8.180 nan 0.000 0.498 112 I N -1.124 119.444 120.570 -0.003 0.000 2.226 112 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 112 I C 1.977 178.160 176.117 0.110 0.000 1.100 112 I CA 1.233 62.534 61.300 0.002 0.000 1.374 112 I CB -1.872 36.121 38.000 -0.011 0.000 1.057 112 I HN 0.141 nan 8.210 nan 0.000 0.413 113 W N 0.552 121.863 121.300 0.019 0.000 2.358 113 W HA -0.236 4.424 4.660 -0.001 0.000 0.303 113 W C 2.775 179.271 176.519 -0.039 0.000 1.208 113 W CA 0.683 58.010 57.345 -0.029 0.000 1.274 113 W CB -1.794 27.648 29.460 -0.030 0.000 1.138 113 W HN 0.192 nan 8.180 nan 0.000 0.515 114 Y N 0.637 121.004 120.300 0.112 0.000 2.145 114 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 114 Y C 2.412 178.347 175.900 0.057 0.000 1.145 114 Y CA 2.091 60.242 58.100 0.085 0.000 1.148 114 Y CB -0.790 37.590 38.460 -0.132 0.000 0.981 114 Y HN -0.194 nan 8.280 nan 0.000 0.507 115 I N 0.416 121.012 120.570 0.043 0.000 2.179 115 I HA -0.377 3.792 4.170 -0.001 0.000 0.242 115 I C 2.046 178.108 176.117 -0.092 0.000 1.088 115 I CA 2.056 63.316 61.300 -0.067 0.000 1.357 115 I CB -0.570 37.353 38.000 -0.130 0.000 1.051 115 I HN 0.340 nan 8.210 nan 0.000 0.409 116 N N 0.510 119.184 118.700 -0.042 0.000 2.120 116 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 116 N C 1.943 177.339 175.510 -0.190 0.000 1.024 116 N CA 0.988 54.004 53.050 -0.057 0.000 0.852 116 N CB -0.026 38.471 38.487 0.016 0.000 1.003 116 N HN 0.250 nan 8.380 nan 0.000 0.424 117 L N -0.767 120.248 121.223 -0.347 0.000 2.095 117 L HA -0.029 4.311 4.340 -0.001 0.000 0.204 117 L C 1.081 177.458 176.870 -0.822 0.000 1.080 117 L CA 1.054 55.468 54.840 -0.710 0.000 0.759 117 L CB -0.042 41.317 42.059 -1.166 0.000 0.914 117 L HN 0.163 nan 8.230 nan 0.000 0.439 118 F N -1.727 118.030 119.950 -0.321 0.000 2.727 118 F HA 0.203 4.730 4.527 -0.001 0.000 0.302 118 F C 1.459 177.071 175.800 -0.312 0.000 1.107 118 F CA 0.163 57.939 58.000 -0.374 0.000 1.277 118 F CB 0.203 38.836 39.000 -0.612 0.000 1.079 118 F HN -0.171 nan 8.300 nan 0.000 0.594 119 L N -0.390 120.744 121.223 -0.149 0.000 2.959 119 L HA 0.168 4.507 4.340 -0.001 0.000 0.259 119 L C 2.011 178.856 176.870 -0.043 0.000 1.185 119 L CA 0.246 55.035 54.840 -0.086 0.000 0.998 119 L CB -0.180 41.832 42.059 -0.077 0.000 1.337 119 L HN 0.082 nan 8.230 nan 0.000 0.555 120 S N -0.538 115.127 115.700 -0.058 0.000 2.440 120 S HA -0.118 4.352 4.470 -0.001 0.000 0.238 120 S C 1.264 175.867 174.600 0.006 0.000 1.010 120 S CA 1.043 59.228 58.200 -0.025 0.000 0.972 120 S CB -0.253 62.915 63.200 -0.053 0.000 0.774 120 S HN 0.477 nan 8.310 nan 0.000 0.501 121 N N 2.124 120.825 118.700 0.001 0.000 2.251 121 N HA 0.192 4.931 4.740 -0.001 0.000 0.217 121 N C -0.589 174.947 175.510 0.043 0.000 1.124 121 N CA 0.058 53.119 53.050 0.019 0.000 0.843 121 N CB 0.127 38.616 38.487 0.004 0.000 1.024 121 N HN 0.377 nan 8.380 nan 0.000 0.501 122 N N 0.468 119.201 118.700 0.055 0.000 2.675 122 N HA 0.057 4.796 4.740 -0.001 0.000 0.254 122 N C 0.187 175.755 175.510 0.097 0.000 1.224 122 N CA -0.467 52.629 53.050 0.077 0.000 0.777 122 N CB 0.161 38.667 38.487 0.032 0.000 1.256 122 N HN -0.097 nan 8.380 nan 0.000 0.531 123 F N 3.318 123.267 119.950 -0.001 0.000 2.095 123 F HA -0.160 4.367 4.527 -0.001 0.000 0.298 123 F C 1.901 177.670 175.800 -0.052 0.000 1.104 123 F CA 1.845 59.815 58.000 -0.051 0.000 1.232 123 F CB 0.103 39.015 39.000 -0.146 0.000 0.987 123 F HN 0.548 nan 8.300 nan 0.000 0.475 124 H N -0.700 118.373 119.070 0.004 0.000 2.389 124 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 124 H C 2.090 177.347 175.328 -0.118 0.000 1.081 124 H CA 1.645 57.631 56.048 -0.104 0.000 1.345 124 H CB -0.373 29.438 29.762 0.081 0.000 1.393 124 H HN 0.314 nan 8.280 nan 0.000 0.520 125 E N 0.866 121.101 120.200 0.059 0.000 2.106 125 E HA -0.089 4.261 4.350 -0.001 0.000 0.192 125 E C 2.406 179.010 176.600 0.007 0.000 0.984 125 E CA 1.062 57.495 56.400 0.055 0.000 0.806 125 E CB 0.044 29.783 29.700 0.065 0.000 0.750 125 E HN 0.153 nan 8.360 nan 0.000 0.458 126 S N 0.312 115.975 115.700 -0.062 0.000 2.353 126 S HA -0.212 4.258 4.470 -0.001 0.000 0.222 126 S C 1.912 176.457 174.600 -0.091 0.000 1.035 126 S CA 1.415 59.571 58.200 -0.074 0.000 1.025 126 S CB -0.384 62.800 63.200 -0.026 0.000 0.902 126 S HN 0.404 nan 8.310 nan 0.000 0.440 127 E N 1.113 121.150 120.200 -0.272 0.000 2.077 127 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 127 E C 1.646 178.211 176.600 -0.060 0.000 0.989 127 E CA 1.097 57.366 56.400 -0.219 0.000 0.800 127 E CB -0.089 29.291 29.700 -0.533 0.000 0.746 127 E HN 0.303 nan 8.360 nan 0.000 0.452 128 N N -0.074 118.615 118.700 -0.019 0.000 2.149 128 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 128 N C 1.715 177.301 175.510 0.127 0.000 1.019 128 N CA 1.691 54.788 53.050 0.080 0.000 0.857 128 N CB -0.606 37.935 38.487 0.090 0.000 0.997 128 N HN 0.169 nan 8.380 nan 0.000 0.426 129 T N 0.434 115.026 114.554 0.064 0.000 2.737 129 T HA -0.030 4.320 4.350 -0.001 0.000 0.265 129 T C 1.641 176.302 174.700 -0.064 0.000 1.038 129 T CA 0.802 62.946 62.100 0.074 0.000 1.144 129 T CB -0.405 68.503 68.868 0.067 0.000 0.866 129 T HN 0.098 nan 8.240 nan 0.000 0.434 130 F N 1.711 121.513 119.950 -0.245 0.000 2.171 130 F HA -0.004 4.522 4.527 -0.001 0.000 0.300 130 F C 2.345 177.987 175.800 -0.263 0.000 1.090 130 F CA 0.960 58.628 58.000 -0.553 0.000 1.293 130 F CB -0.370 37.630 39.000 -1.666 0.000 1.013 130 F HN 0.078 nan 8.300 nan 0.000 0.486 131 K N -1.113 119.334 120.400 0.077 0.000 2.057 131 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 131 K C 2.004 178.807 176.600 0.338 0.000 1.050 131 K CA 1.620 58.078 56.287 0.286 0.000 0.935 131 K CB -0.617 32.057 32.500 0.291 0.000 0.715 131 K HN 0.261 nan 8.250 nan 0.000 0.439 132 Y N 1.572 121.977 120.300 0.174 0.000 2.128 132 Y HA -0.258 4.291 4.550 -0.001 0.000 0.284 132 Y C 2.095 177.882 175.900 -0.188 0.000 1.154 132 Y CA 1.733 59.843 58.100 0.016 0.000 1.149 132 Y CB -0.134 38.361 38.460 0.059 0.000 0.976 132 Y HN -0.049 nan 8.280 nan 0.000 0.505 133 M N -1.395 118.085 119.600 -0.200 0.000 2.117 133 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 133 M C 2.052 178.135 176.300 -0.361 0.000 1.065 133 M CA 1.947 56.969 55.300 -0.464 0.000 1.114 133 M CB -0.606 31.732 32.600 -0.436 0.000 1.361 133 M HN 0.379 nan 8.290 nan 0.000 0.408 134 F N 1.333 121.167 119.950 -0.193 0.000 2.102 134 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 134 F C 2.122 177.797 175.800 -0.209 0.000 1.105 134 F CA 2.076 59.985 58.000 -0.152 0.000 1.239 134 F CB -0.423 38.704 39.000 0.212 0.000 0.991 134 F HN 0.178 nan 8.300 nan 0.000 0.474 135 N N 0.350 118.977 118.700 -0.121 0.000 2.166 135 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 135 N C 1.809 177.052 175.510 -0.445 0.000 1.019 135 N CA 1.505 54.386 53.050 -0.282 0.000 0.856 135 N CB -0.298 37.973 38.487 -0.360 0.000 0.993 135 N HN 0.310 nan 8.380 nan 0.000 0.426 136 K N -1.030 119.033 120.400 -0.562 0.000 2.365 136 K HA 0.073 4.392 4.320 -0.001 0.000 0.197 136 K C 0.471 176.833 176.600 -0.397 0.000 1.042 136 K CA 0.699 56.680 56.287 -0.510 0.000 0.987 136 K CB 0.021 32.130 32.500 -0.652 0.000 0.779 136 K HN 0.302 nan 8.250 nan 0.000 0.484 137 G N 1.417 109.942 108.800 -0.458 0.000 2.137 137 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.237 137 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.237 137 G C -0.013 174.659 174.900 -0.379 0.000 1.002 137 G CA 0.052 44.897 45.100 -0.425 0.000 0.702 137 G HN 0.266 nan 8.290 nan 0.000 0.515 138 I N 0.876 121.181 120.570 -0.441 0.000 2.421 138 I HA 0.391 4.561 4.170 -0.001 0.000 0.291 138 I C 1.699 177.500 176.117 -0.527 0.000 1.089 138 I CA 1.329 62.395 61.300 -0.390 0.000 1.354 138 I CB 0.521 38.224 38.000 -0.496 0.000 1.413 138 I HN 0.786 nan 8.210 nan 0.000 0.513 139 G N 3.956 112.563 108.800 -0.321 0.000 2.184 139 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.264 139 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.264 139 G C 0.895 175.556 174.900 -0.398 0.000 0.975 139 G CA 0.649 45.589 45.100 -0.268 0.000 0.642 139 G HN 0.686 nan 8.290 nan 0.000 0.536 140 T N -2.050 112.199 114.554 -0.509 0.000 3.118 140 T HA 0.222 4.572 4.350 -0.001 0.000 0.260 140 T C 1.624 176.376 174.700 0.088 0.000 1.139 140 T CA 1.387 63.259 62.100 -0.379 0.000 1.085 140 T CB -0.027 68.577 68.868 -0.441 0.000 0.934 140 T HN 0.457 nan 8.240 nan 0.000 0.518 141 K N 0.561 120.989 120.400 0.048 0.000 2.372 141 K HA 0.371 4.690 4.320 -0.001 0.000 0.200 141 K C -0.200 176.509 176.600 0.182 0.000 1.022 141 K CA -0.063 56.298 56.287 0.124 0.000 1.125 141 K CB 0.321 32.851 32.500 0.050 0.000 0.855 141 K HN 0.380 nan 8.250 nan 0.000 0.524 142 L N 0.438 121.799 121.223 0.230 0.000 2.333 142 L HA 0.228 4.567 4.340 -0.001 0.000 0.280 142 L C 1.036 178.132 176.870 0.378 0.000 1.004 142 L CA -0.440 54.544 54.840 0.241 0.000 0.820 142 L CB 2.016 44.177 42.059 0.171 0.000 1.247 142 L HN -0.028 nan 8.230 nan 0.000 0.416 143 S N 1.900 117.785 115.700 0.308 0.000 2.387 143 S HA -0.203 4.267 4.470 -0.001 0.000 0.230 143 S C 1.641 176.426 174.600 0.309 0.000 1.035 143 S CA 1.350 59.740 58.200 0.318 0.000 1.014 143 S CB -0.197 63.109 63.200 0.178 0.000 0.836 143 S HN 0.609 nan 8.310 nan 0.000 0.466 144 L N 1.084 122.446 121.223 0.231 0.000 2.081 144 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 144 L C 1.879 178.863 176.870 0.191 0.000 1.080 144 L CA 1.615 56.562 54.840 0.179 0.000 0.754 144 L CB -0.790 41.356 42.059 0.144 0.000 0.893 144 L HN 0.320 nan 8.230 nan 0.000 0.433 145 F N -0.712 119.282 119.950 0.073 0.000 2.069 145 F HA -0.312 4.214 4.527 -0.001 0.000 0.298 145 F C 2.101 177.857 175.800 -0.074 0.000 1.113 145 F CA 1.981 59.965 58.000 -0.027 0.000 1.214 145 F CB -0.635 38.241 39.000 -0.207 0.000 0.978 145 F HN 0.161 nan 8.300 nan 0.000 0.474 146 Y N 0.716 121.130 120.300 0.191 0.000 2.224 146 Y HA -0.167 4.383 4.550 -0.001 0.000 0.289 146 Y C 2.448 178.283 175.900 -0.108 0.000 1.146 146 Y CA 1.713 59.826 58.100 0.021 0.000 1.182 146 Y CB -0.938 37.604 38.460 0.137 0.000 0.983 146 Y HN 0.185 nan 8.280 nan 0.000 0.524 147 E N 0.004 120.261 120.200 0.095 0.000 2.077 147 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 147 E C 2.058 178.612 176.600 -0.076 0.000 0.989 147 E CA 1.276 57.679 56.400 0.005 0.000 0.800 147 E CB -0.069 29.658 29.700 0.045 0.000 0.746 147 E HN 0.458 nan 8.360 nan 0.000 0.452 148 E N 0.274 120.425 120.200 -0.082 0.000 2.072 148 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 148 E C 1.921 178.302 176.600 -0.365 0.000 0.985 148 E CA 0.575 56.924 56.400 -0.086 0.000 0.801 148 E CB -0.258 29.509 29.700 0.110 0.000 0.750 148 E HN 0.192 nan 8.360 nan 0.000 0.452 149 F N 1.943 121.269 119.950 -1.041 0.000 2.146 149 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 149 F C 2.645 178.024 175.800 -0.701 0.000 1.096 149 F CA 1.196 58.291 58.000 -1.509 0.000 1.275 149 F CB -0.815 37.245 39.000 -1.566 0.000 1.008 149 F HN -0.078 nan 8.300 nan 0.000 0.480 150 S N -0.057 115.438 115.700 -0.341 0.000 2.370 150 S HA -0.262 4.208 4.470 -0.001 0.000 0.226 150 S C 2.216 176.660 174.600 -0.260 0.000 1.033 150 S CA 1.776 59.790 58.200 -0.310 0.000 1.011 150 S CB -0.404 62.638 63.200 -0.263 0.000 0.852 150 S HN 0.300 nan 8.310 nan 0.000 0.457 151 K N 1.109 121.385 120.400 -0.206 0.000 2.063 151 K HA -0.028 4.291 4.320 -0.001 0.000 0.208 151 K C 1.986 178.554 176.600 -0.053 0.000 1.048 151 K CA 1.525 57.731 56.287 -0.134 0.000 0.928 151 K CB -1.035 31.423 32.500 -0.070 0.000 0.713 151 K HN 0.393 nan 8.250 nan 0.000 0.442 152 L N 0.512 121.728 121.223 -0.013 0.000 1.989 152 L HA -0.135 4.205 4.340 -0.001 0.000 0.211 152 L C 2.065 179.055 176.870 0.200 0.000 1.071 152 L CA 1.728 56.648 54.840 0.135 0.000 0.749 152 L CB -0.438 41.729 42.059 0.180 0.000 0.890 152 L HN 0.263 nan 8.230 nan 0.000 0.431 153 L N -0.774 120.524 121.223 0.126 0.000 2.056 153 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 153 L C 2.594 179.455 176.870 -0.015 0.000 1.078 153 L CA 1.736 56.666 54.840 0.150 0.000 0.749 153 L CB -0.718 41.343 42.059 0.004 0.000 0.901 153 L HN 0.477 nan 8.230 nan 0.000 0.433 154 E N 0.608 120.751 120.200 -0.096 0.000 2.058 154 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 154 E C 1.826 178.312 176.600 -0.189 0.000 0.997 154 E CA 1.476 57.804 56.400 -0.121 0.000 0.801 154 E CB 0.078 29.708 29.700 -0.117 0.000 0.746 154 E HN 0.432 nan 8.360 nan 0.000 0.450 155 N N 0.207 118.852 118.700 -0.093 0.000 2.364 155 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 155 N C 1.146 176.542 175.510 -0.190 0.000 1.022 155 N CA 1.154 54.155 53.050 -0.081 0.000 0.883 155 N CB -0.154 38.329 38.487 -0.007 0.000 0.965 155 N HN 0.227 nan 8.380 nan 0.000 0.438 156 A N 0.099 122.757 122.820 -0.270 0.000 2.275 156 A HA 0.075 4.395 4.320 -0.001 0.000 0.212 156 A C 0.484 177.595 177.584 -0.788 0.000 1.201 156 A CA -0.034 51.699 52.037 -0.507 0.000 0.843 156 A CB -0.084 18.492 19.000 -0.706 0.000 0.873 156 A HN 0.278 nan 8.150 nan 0.000 0.492 157 Q N -2.392 116.887 119.800 -0.868 0.000 2.493 157 Q HA -0.203 4.136 4.340 -0.001 0.000 0.260 157 Q C -0.981 174.321 176.000 -1.163 0.000 0.905 157 Q CA 0.737 55.714 55.803 -1.376 0.000 1.140 157 Q CB -2.369 25.890 28.738 -0.798 0.000 1.435 157 Q HN 0.656 nan 8.270 nan 0.000 0.581 158 F N 0.125 119.731 119.950 -0.574 0.000 2.640 158 F HA 0.241 4.768 4.527 -0.001 0.000 0.354 158 F C 1.069 176.766 175.800 -0.172 0.000 1.213 158 F CA -0.477 57.355 58.000 -0.281 0.000 1.314 158 F CB -0.204 38.692 39.000 -0.173 0.000 1.679 158 F HN 0.012 nan 8.300 nan 0.000 0.622 159 F N 0.012 120.037 119.950 0.125 0.000 2.113 159 F HA -0.168 4.358 4.527 -0.001 0.000 0.297 159 F C 2.021 177.930 175.800 0.183 0.000 1.103 159 F CA 1.332 59.434 58.000 0.170 0.000 1.248 159 F CB -0.589 38.455 39.000 0.073 0.000 0.999 159 F HN 0.195 nan 8.300 nan 0.000 0.475 160 L N -0.751 120.646 121.223 0.290 0.000 2.179 160 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 160 L C 2.154 179.102 176.870 0.131 0.000 1.096 160 L CA 0.808 55.752 54.840 0.173 0.000 0.779 160 L CB -0.542 41.583 42.059 0.110 0.000 0.922 160 L HN 0.040 nan 8.230 nan 0.000 0.443 161 E N 0.710 120.979 120.200 0.114 0.000 2.077 161 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 161 E C 2.303 178.889 176.600 -0.022 0.000 0.989 161 E CA 1.415 57.826 56.400 0.018 0.000 0.800 161 E CB -0.320 29.367 29.700 -0.021 0.000 0.746 161 E HN 0.432 nan 8.360 nan 0.000 0.452 162 A N 1.137 123.984 122.820 0.045 0.000 1.933 162 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 162 A C 2.090 179.723 177.584 0.083 0.000 1.175 162 A CA 1.842 53.867 52.037 -0.020 0.000 0.628 162 A CB -0.464 18.519 19.000 -0.027 0.000 0.814 162 A HN 0.150 nan 8.150 nan 0.000 0.444 163 K N -0.194 120.395 120.400 0.314 0.000 2.026 163 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 163 K C 1.790 178.450 176.600 0.100 0.000 1.048 163 K CA 1.624 58.084 56.287 0.289 0.000 0.929 163 K CB -0.283 32.341 32.500 0.206 0.000 0.713 163 K HN 0.236 nan 8.250 nan 0.000 0.439 164 V N 1.725 121.667 119.914 0.046 0.000 2.392 164 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 164 V C 2.335 178.415 176.094 -0.024 0.000 1.059 164 V CA 1.217 63.517 62.300 0.002 0.000 1.051 164 V CB -0.462 31.351 31.823 -0.016 0.000 0.658 164 V HN 0.323 nan 8.190 nan 0.000 0.455 165 L N -0.553 120.629 121.223 -0.069 0.000 2.046 165 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 165 L C 2.196 179.085 176.870 0.032 0.000 1.077 165 L CA 1.808 56.606 54.840 -0.069 0.000 0.747 165 L CB -0.780 41.119 42.059 -0.267 0.000 0.896 165 L HN 0.239 nan 8.230 nan 0.000 0.432 166 L N -1.147 120.078 121.223 0.003 0.000 2.056 166 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 166 L C 2.405 179.239 176.870 -0.060 0.000 1.078 166 L CA 1.220 56.059 54.840 -0.002 0.000 0.749 166 L CB -0.545 41.528 42.059 0.023 0.000 0.901 166 L HN 0.314 nan 8.230 nan 0.000 0.433 167 E N 0.055 120.235 120.200 -0.032 0.000 2.118 167 E HA -0.273 4.077 4.350 -0.001 0.000 0.195 167 E C 2.100 178.657 176.600 -0.071 0.000 0.992 167 E CA 1.118 57.493 56.400 -0.043 0.000 0.804 167 E CB -0.188 29.505 29.700 -0.011 0.000 0.741 167 E HN 0.246 nan 8.360 nan 0.000 0.458 168 L N 0.848 122.029 121.223 -0.070 0.000 2.046 168 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 168 L C 2.191 178.883 176.870 -0.296 0.000 1.077 168 L CA 2.141 56.941 54.840 -0.067 0.000 0.747 168 L CB -0.919 41.182 42.059 0.071 0.000 0.896 168 L HN 0.096 nan 8.230 nan 0.000 0.432 169 G N -0.936 107.452 108.800 -0.687 0.000 2.459 169 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.217 169 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.217 169 G C 1.613 176.268 174.900 -0.407 0.000 1.183 169 G CA 1.004 45.376 45.100 -1.214 0.000 0.776 169 G HN 0.639 nan 8.290 nan 0.000 0.552 170 A N 0.582 123.273 122.820 -0.215 0.000 1.902 170 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 170 A C 2.173 179.824 177.584 0.113 0.000 1.181 170 A CA 2.075 54.096 52.037 -0.025 0.000 0.623 170 A CB -0.527 18.406 19.000 -0.112 0.000 0.818 170 A HN 0.497 nan 8.150 nan 0.000 0.443 171 E N -0.118 120.088 120.200 0.011 0.000 2.153 171 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 171 E C 0.890 177.504 176.600 0.024 0.000 0.988 171 E CA 1.175 57.593 56.400 0.029 0.000 0.811 171 E CB -0.095 29.613 29.700 0.013 0.000 0.746 171 E HN 0.535 nan 8.360 nan 0.000 0.466 172 N N 1.297 119.992 118.700 -0.008 0.000 2.383 172 N HA -0.025 4.715 4.740 -0.001 0.000 0.192 172 N C -0.483 175.044 175.510 0.029 0.000 1.141 172 N CA 0.229 53.284 53.050 0.009 0.000 0.851 172 N CB 0.135 38.633 38.487 0.018 0.000 0.976 172 N HN 0.164 nan 8.380 nan 0.000 0.465 173 N N 0.083 118.822 118.700 0.066 0.000 2.738 173 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 173 N C -0.423 175.156 175.510 0.114 0.000 1.047 173 N CA 0.449 53.536 53.050 0.062 0.000 0.707 173 N CB -2.065 36.387 38.487 -0.058 0.000 0.937 173 N HN 0.245 nan 8.380 nan 0.000 0.545 174 C N 0.560 119.962 119.300 0.169 0.000 2.758 174 C HA 0.325 4.785 4.460 -0.001 0.000 0.371 174 C C 1.524 176.645 174.990 0.218 0.000 1.342 174 C CA -0.360 58.768 59.018 0.183 0.000 2.257 174 C CB 0.174 28.028 27.740 0.189 0.000 2.621 174 C HN 0.510 nan 8.230 nan 0.000 0.730 175 R N 1.549 122.158 120.500 0.182 0.000 2.686 175 R HA 0.596 4.936 4.340 -0.001 0.000 0.286 175 R C -3.161 173.230 176.300 0.152 0.000 0.969 175 R CA -1.434 54.764 56.100 0.164 0.000 0.898 175 R CB 1.176 31.546 30.300 0.117 0.000 1.183 175 R HN 0.401 nan 8.270 nan 0.000 0.456 176 P HA -0.019 nan 4.420 nan 0.000 0.276 176 P C -0.598 176.797 177.300 0.158 0.000 1.243 176 P CA -0.247 62.936 63.100 0.139 0.000 0.768 176 P CB 0.596 32.359 31.700 0.105 0.000 0.856 177 Y N 5.027 125.352 120.300 0.042 0.000 2.184 177 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 177 Y C 1.907 177.825 175.900 0.029 0.000 1.129 177 Y CA 1.876 59.994 58.100 0.030 0.000 1.144 177 Y CB -0.479 37.993 38.460 0.020 0.000 0.995 177 Y HN 0.230 nan 8.280 nan 0.000 0.513 178 N N 0.325 119.087 118.700 0.104 0.000 2.223 178 N HA -0.169 4.571 4.740 -0.001 0.000 0.185 178 N C 1.967 177.459 175.510 -0.030 0.000 1.016 178 N CA 1.260 54.316 53.050 0.012 0.000 0.863 178 N CB -0.476 38.057 38.487 0.077 0.000 0.983 178 N HN 0.377 nan 8.380 nan 0.000 0.429 179 R N 0.668 121.172 120.500 0.006 0.000 2.081 179 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 179 R C 2.030 178.318 176.300 -0.020 0.000 1.131 179 R CA 0.704 56.809 56.100 0.009 0.000 0.960 179 R CB -0.327 29.998 30.300 0.040 0.000 0.856 179 R HN 0.154 nan 8.270 nan 0.000 0.436 180 L N 1.358 122.551 121.223 -0.050 0.000 2.042 180 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 180 L C 1.950 178.747 176.870 -0.123 0.000 1.076 180 L CA 1.714 56.509 54.840 -0.075 0.000 0.749 180 L CB -0.784 41.210 42.059 -0.108 0.000 0.893 180 L HN 0.346 nan 8.230 nan 0.000 0.432 181 L N -0.477 120.622 121.223 -0.208 0.000 2.046 181 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 181 L C 2.859 179.685 176.870 -0.073 0.000 1.077 181 L CA 1.135 55.870 54.840 -0.175 0.000 0.747 181 L CB -0.493 41.433 42.059 -0.222 0.000 0.896 181 L HN 0.277 nan 8.230 nan 0.000 0.432 182 R N -0.509 119.963 120.500 -0.046 0.000 2.081 182 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 182 R C 2.511 178.816 176.300 0.008 0.000 1.131 182 R CA 1.610 57.704 56.100 -0.010 0.000 0.960 182 R CB -0.378 29.924 30.300 0.003 0.000 0.856 182 R HN 0.274 nan 8.270 nan 0.000 0.436 183 S N 1.262 116.965 115.700 0.006 0.000 2.370 183 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 183 S C 1.800 176.434 174.600 0.057 0.000 1.033 183 S CA 1.069 59.285 58.200 0.026 0.000 1.011 183 S CB -0.247 62.962 63.200 0.014 0.000 0.852 183 S HN 0.176 nan 8.310 nan 0.000 0.457 184 L N 1.681 122.926 121.223 0.036 0.000 2.017 184 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 184 L C 2.425 179.339 176.870 0.073 0.000 1.073 184 L CA 2.106 56.988 54.840 0.069 0.000 0.745 184 L CB -1.176 40.889 42.059 0.010 0.000 0.894 184 L HN 0.300 nan 8.230 nan 0.000 0.432 185 S N -0.470 115.248 115.700 0.030 0.000 2.368 185 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 185 S C 1.880 176.501 174.600 0.035 0.000 1.030 185 S CA 1.483 59.694 58.200 0.018 0.000 0.999 185 S CB -0.469 62.733 63.200 0.003 0.000 0.844 185 S HN 0.639 nan 8.310 nan 0.000 0.459 186 N N 0.248 118.981 118.700 0.056 0.000 2.166 186 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 186 N C 1.453 177.040 175.510 0.129 0.000 1.019 186 N CA 1.423 54.516 53.050 0.072 0.000 0.856 186 N CB -0.786 37.742 38.487 0.068 0.000 0.993 186 N HN 0.570 nan 8.380 nan 0.000 0.426 187 Y N 1.993 122.291 120.300 -0.003 0.000 2.200 187 Y HA -0.055 4.494 4.550 -0.001 0.000 0.290 187 Y C 1.984 177.879 175.900 -0.008 0.000 1.137 187 Y CA 1.257 59.359 58.100 0.004 0.000 1.163 187 Y CB -0.406 38.061 38.460 0.012 0.000 0.988 187 Y HN 0.126 nan 8.280 nan 0.000 0.518 188 E N -0.255 119.900 120.200 -0.076 0.000 2.118 188 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 188 E C 1.690 178.207 176.600 -0.140 0.000 0.992 188 E CA 1.358 57.654 56.400 -0.172 0.000 0.804 188 E CB -0.088 29.561 29.700 -0.085 0.000 0.741 188 E HN 0.501 nan 8.360 nan 0.000 0.458 189 D N 0.194 120.554 120.400 -0.065 0.000 2.117 189 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 189 D C 1.937 178.198 176.300 -0.065 0.000 0.987 189 D CA 0.935 54.905 54.000 -0.050 0.000 0.829 189 D CB -0.157 40.635 40.800 -0.014 0.000 0.961 189 D HN 0.125 nan 8.370 nan 0.000 0.460 190 R N 0.198 120.673 120.500 -0.042 0.000 2.096 190 R HA -0.019 4.321 4.340 -0.001 0.000 0.235 190 R C 2.559 178.766 176.300 -0.156 0.000 1.127 190 R CA 0.576 56.653 56.100 -0.038 0.000 0.968 190 R CB -0.403 29.959 30.300 0.103 0.000 0.861 190 R HN 0.239 nan 8.270 nan 0.000 0.440 191 L N 0.223 121.271 121.223 -0.291 0.000 2.046 191 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 191 L C 2.679 179.400 176.870 -0.250 0.000 1.077 191 L CA 1.380 56.001 54.840 -0.366 0.000 0.747 191 L CB -0.392 41.383 42.059 -0.472 0.000 0.896 191 L HN 0.161 nan 8.230 nan 0.000 0.432 192 R N 0.110 120.499 120.500 -0.184 0.000 2.081 192 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 192 R C 2.170 178.401 176.300 -0.115 0.000 1.131 192 R CA 1.439 57.460 56.100 -0.132 0.000 0.960 192 R CB -0.242 29.999 30.300 -0.099 0.000 0.856 192 R HN 0.446 nan 8.270 nan 0.000 0.436 193 E N 0.093 120.229 120.200 -0.106 0.000 2.160 193 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 193 E C 1.533 178.068 176.600 -0.107 0.000 0.991 193 E CA 1.152 57.500 56.400 -0.087 0.000 0.810 193 E CB 0.006 29.666 29.700 -0.067 0.000 0.742 193 E HN 0.336 nan 8.360 nan 0.000 0.466 194 M N 0.391 119.897 119.600 -0.158 0.000 2.494 194 M HA 0.073 4.552 4.480 -0.001 0.000 0.232 194 M C -0.211 175.979 176.300 -0.183 0.000 1.137 194 M CA -0.073 55.111 55.300 -0.192 0.000 1.012 194 M CB 0.377 32.787 32.600 -0.318 0.000 1.567 194 M HN -0.067 nan 8.290 nan 0.000 0.486 195 N N 1.689 120.300 118.700 -0.147 0.000 2.721 195 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 195 N C -0.919 174.505 175.510 -0.143 0.000 1.072 195 N CA 0.895 53.870 53.050 -0.124 0.000 0.710 195 N CB -1.368 37.064 38.487 -0.092 0.000 0.993 195 N HN 0.429 nan 8.380 nan 0.000 0.547 196 I N 0.503 120.956 120.570 -0.195 0.000 2.321 196 I HA 0.291 4.460 4.170 -0.001 0.000 0.291 196 I C 0.263 176.287 176.117 -0.155 0.000 0.998 196 I CA -0.633 60.548 61.300 -0.198 0.000 1.227 196 I CB 1.542 39.348 38.000 -0.323 0.000 1.368 196 I HN -0.266 nan 8.210 nan 0.000 0.466 197 V N 5.874 125.726 119.914 -0.104 0.000 2.588 197 V HA 0.262 4.381 4.120 -0.001 0.000 0.304 197 V C -0.017 176.044 176.094 -0.054 0.000 1.042 197 V CA -0.827 61.425 62.300 -0.080 0.000 0.877 197 V CB 1.937 33.722 31.823 -0.063 0.000 0.996 197 V HN 0.685 nan 8.190 nan 0.000 0.425 198 E N 3.527 123.698 120.200 -0.049 0.000 2.324 198 E HA 0.092 4.442 4.350 -0.001 0.000 0.271 198 E C -0.244 176.345 176.600 -0.017 0.000 1.028 198 E CA -0.320 56.065 56.400 -0.025 0.000 0.890 198 E CB 0.543 30.229 29.700 -0.022 0.000 1.004 198 E HN 0.644 nan 8.360 nan 0.000 0.431 199 N N 3.596 122.292 118.700 -0.007 0.000 2.437 199 N HA -0.043 4.696 4.740 -0.001 0.000 0.243 199 N C 0.787 176.298 175.510 0.001 0.000 1.041 199 N CA 0.017 53.065 53.050 -0.004 0.000 0.940 199 N CB 1.000 39.487 38.487 0.000 0.000 1.133 199 N HN 0.599 nan 8.380 nan 0.000 0.506 200 Q N 2.434 122.233 119.800 -0.002 0.000 2.234 200 Q HA -0.102 4.237 4.340 -0.001 0.000 0.206 200 Q C -0.041 175.961 176.000 0.004 0.000 0.980 200 Q CA 1.343 57.146 55.803 0.001 0.000 0.869 200 Q CB -0.065 28.672 28.738 -0.002 0.000 0.912 200 Q HN 0.418 nan 8.270 nan 0.000 0.436 201 N N 0.790 119.491 118.700 0.003 0.000 2.251 201 N HA 0.085 4.824 4.740 -0.001 0.000 0.217 201 N C -0.594 174.921 175.510 0.007 0.000 1.124 201 N CA 0.060 53.113 53.050 0.005 0.000 0.843 201 N CB 0.875 39.364 38.487 0.003 0.000 1.024 201 N HN 0.154 nan 8.380 nan 0.000 0.501 202 S N 0.571 116.277 115.700 0.009 0.000 2.558 202 S HA 0.144 4.613 4.470 -0.001 0.000 0.288 202 S C 0.011 174.620 174.600 0.015 0.000 1.318 202 S CA 0.020 58.229 58.200 0.014 0.000 1.056 202 S CB 0.498 63.709 63.200 0.018 0.000 0.853 202 S HN -0.024 nan 8.310 nan 0.000 0.505 203 V N 7.677 127.601 119.914 0.016 0.000 2.447 203 V HA 0.414 4.533 4.120 -0.001 0.000 0.292 203 V C -1.771 174.335 176.094 0.020 0.000 1.021 203 V CA -1.280 61.030 62.300 0.017 0.000 0.850 203 V CB 1.469 33.301 31.823 0.014 0.000 1.005 203 V HN 0.911 nan 8.190 nan 0.000 0.426 204 P HA 0.351 nan 4.420 nan 0.000 0.275 204 P C -0.858 176.455 177.300 0.022 0.000 1.228 204 P CA -0.296 62.816 63.100 0.021 0.000 0.786 204 P CB 0.925 32.637 31.700 0.021 0.000 0.927 205 D N -0.258 120.153 120.400 0.018 0.000 2.414 205 D HA -0.013 4.626 4.640 -0.001 0.000 0.251 205 D C 1.208 177.520 176.300 0.020 0.000 1.252 205 D CA -0.282 53.729 54.000 0.019 0.000 0.999 205 D CB -0.080 40.728 40.800 0.015 0.000 1.093 205 D HN 0.274 nan 8.370 nan 0.000 0.515 206 S N -0.384 115.329 115.700 0.022 0.000 2.383 206 S HA -0.293 4.177 4.470 -0.001 0.000 0.229 206 S C 1.881 176.486 174.600 0.008 0.000 1.030 206 S CA 1.216 59.430 58.200 0.024 0.000 1.002 206 S CB -0.495 62.723 63.200 0.029 0.000 0.829 206 S HN 0.600 nan 8.310 nan 0.000 0.467 207 R N 1.091 121.595 120.500 0.007 0.000 2.075 207 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 207 R C 2.249 178.549 176.300 -0.000 0.000 1.126 207 R CA 1.425 57.526 56.100 0.001 0.000 0.963 207 R CB -0.206 30.100 30.300 0.009 0.000 0.858 207 R HN 0.357 nan 8.270 nan 0.000 0.435 208 E N 0.562 120.766 120.200 0.007 0.000 2.110 208 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 208 E C 2.080 178.681 176.600 0.002 0.000 0.988 208 E CA 1.157 57.562 56.400 0.008 0.000 0.804 208 E CB -0.082 29.627 29.700 0.014 0.000 0.745 208 E HN 0.390 nan 8.360 nan 0.000 0.458 209 R N 0.157 120.657 120.500 0.000 0.000 2.066 209 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 209 R C 2.493 178.767 176.300 -0.043 0.000 1.131 209 R CA 0.825 56.921 56.100 -0.008 0.000 0.955 209 R CB -0.511 29.797 30.300 0.013 0.000 0.851 209 R HN 0.090 nan 8.270 nan 0.000 0.432 210 L N 1.792 122.981 121.223 -0.055 0.000 2.012 210 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 210 L C 1.942 178.757 176.870 -0.092 0.000 1.073 210 L CA 1.892 56.668 54.840 -0.107 0.000 0.748 210 L CB -0.327 41.660 42.059 -0.120 0.000 0.891 210 L HN -0.071 nan 8.230 nan 0.000 0.431 211 K N 0.017 120.390 120.400 -0.045 0.000 2.074 211 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 211 K C 2.064 178.663 176.600 -0.003 0.000 1.048 211 K CA 1.407 57.687 56.287 -0.012 0.000 0.926 211 K CB -1.340 31.170 32.500 0.017 0.000 0.713 211 K HN 0.557 nan 8.250 nan 0.000 0.444 212 G N 1.375 110.171 108.800 -0.008 0.000 2.418 212 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 212 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 212 G C 1.642 176.536 174.900 -0.011 0.000 1.158 212 G CA 0.441 45.540 45.100 -0.002 0.000 0.771 212 G HN 0.280 nan 8.290 nan 0.000 0.545 213 R N -0.289 120.183 120.500 -0.047 0.000 2.120 213 R HA 0.104 4.444 4.340 -0.001 0.000 0.234 213 R C 2.309 178.607 176.300 -0.003 0.000 1.123 213 R CA 0.601 56.666 56.100 -0.058 0.000 0.975 213 R CB -0.318 29.896 30.300 -0.143 0.000 0.866 213 R HN 0.360 nan 8.270 nan 0.000 0.446 214 L N 0.837 122.053 121.223 -0.012 0.000 2.558 214 L HA 0.126 4.466 4.340 -0.001 0.000 0.225 214 L C 0.721 177.670 176.870 0.132 0.000 1.128 214 L CA -0.162 54.695 54.840 0.028 0.000 0.868 214 L CB 0.013 42.002 42.059 -0.115 0.000 1.006 214 L HN 0.065 nan 8.230 nan 0.000 0.454 215 I N 0.384 121.015 120.570 0.101 0.000 2.742 215 I HA -0.191 3.978 4.170 -0.001 0.000 0.287 215 I C 0.100 176.306 176.117 0.148 0.000 1.186 215 I CA 0.132 61.507 61.300 0.124 0.000 1.417 215 I CB -0.020 38.022 38.000 0.071 0.000 1.377 215 I HN 0.019 nan 8.210 nan 0.000 0.556 216 Y N 7.997 128.354 120.300 0.096 0.000 2.436 216 Y HA 0.191 4.740 4.550 -0.001 0.000 0.336 216 Y C 0.830 176.777 175.900 0.078 0.000 1.049 216 Y CA 0.050 58.209 58.100 0.098 0.000 1.294 216 Y CB 0.319 38.835 38.460 0.093 0.000 1.179 216 Y HN 0.531 nan 8.280 nan 0.000 0.520 217 R N 2.044 122.122 120.500 -0.704 0.000 2.551 217 R HA 0.202 4.542 4.340 -0.001 0.000 0.202 217 R C -0.484 175.482 176.300 -0.557 0.000 0.861 217 R CA 0.348 56.156 56.100 -0.487 0.000 1.018 217 R CB 0.779 30.959 30.300 -0.200 0.000 1.435 217 R HN 0.483 nan 8.270 nan 0.000 0.659 218 T N 1.150 115.359 114.554 -0.575 0.000 2.840 218 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 218 T C -0.600 174.037 174.700 -0.105 0.000 0.991 218 T CA -0.584 61.370 62.100 -0.242 0.000 0.964 218 T CB 1.964 70.775 68.868 -0.094 0.000 0.954 218 T HN 0.224 nan 8.240 nan 0.000 0.438 219 A N 4.943 127.770 122.820 0.012 0.000 2.498 219 A HA 0.517 4.836 4.320 -0.001 0.000 0.239 219 A C -2.256 175.327 177.584 -0.003 0.000 1.068 219 A CA -1.040 51.049 52.037 0.087 0.000 0.766 219 A CB -0.493 18.521 19.000 0.024 0.000 1.003 219 A HN 0.499 nan 8.150 nan 0.000 0.497 220 P HA -0.014 nan 4.420 nan 0.000 0.265 220 P C 0.642 177.924 177.300 -0.030 0.000 1.187 220 P CA 0.042 63.120 63.100 -0.036 0.000 0.766 220 P CB 0.219 31.809 31.700 -0.183 0.000 0.820 221 F N 4.565 124.536 119.950 0.035 0.000 2.063 221 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 221 F C 1.934 177.766 175.800 0.053 0.000 1.109 221 F CA 1.837 59.873 58.000 0.060 0.000 1.212 221 F CB -0.744 38.331 39.000 0.124 0.000 0.973 221 F HN 0.370 nan 8.300 nan 0.000 0.480 222 F N -0.272 119.759 119.950 0.135 0.000 2.216 222 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 222 F C 1.905 177.650 175.800 -0.092 0.000 1.085 222 F CA 1.298 59.292 58.000 -0.009 0.000 1.326 222 F CB -1.463 37.538 39.000 0.002 0.000 1.027 222 F HN 0.048 nan 8.300 nan 0.000 0.497 223 I N 0.441 120.444 120.570 -0.944 0.000 2.286 223 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 223 I C 2.846 178.799 176.117 -0.274 0.000 1.104 223 I CA 1.233 62.115 61.300 -0.696 0.000 1.397 223 I CB -0.478 36.996 38.000 -0.876 0.000 1.072 223 I HN 0.138 nan 8.210 nan 0.000 0.417 224 R N 1.336 121.668 120.500 -0.281 0.000 2.083 224 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 224 R C 2.302 178.470 176.300 -0.221 0.000 1.137 224 R CA 1.464 57.441 56.100 -0.205 0.000 0.951 224 R CB 0.014 30.194 30.300 -0.200 0.000 0.851 224 R HN 0.126 nan 8.270 nan 0.000 0.434 225 K N 0.067 120.271 120.400 -0.326 0.000 2.057 225 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 225 K C 1.920 178.459 176.600 -0.102 0.000 1.049 225 K CA 1.309 57.436 56.287 -0.267 0.000 0.931 225 K CB -0.588 31.692 32.500 -0.366 0.000 0.714 225 K HN 0.231 nan 8.250 nan 0.000 0.440 226 F N 2.057 121.909 119.950 -0.163 0.000 2.095 226 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 226 F C 1.957 177.705 175.800 -0.088 0.000 1.104 226 F CA 1.292 59.234 58.000 -0.096 0.000 1.232 226 F CB -0.299 38.649 39.000 -0.087 0.000 0.987 226 F HN -0.123 nan 8.300 nan 0.000 0.475 227 L N -0.405 120.716 121.223 -0.171 0.000 2.109 227 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 227 L C 2.333 179.066 176.870 -0.228 0.000 1.086 227 L CA 1.834 56.530 54.840 -0.241 0.000 0.760 227 L CB -0.863 41.158 42.059 -0.063 0.000 0.910 227 L HN 0.402 nan 8.230 nan 0.000 0.437 228 T N -6.604 107.845 114.554 -0.175 0.000 2.964 228 T HA 0.082 4.432 4.350 -0.001 0.000 0.249 228 T C 0.901 175.527 174.700 -0.124 0.000 1.000 228 T CA -0.144 61.876 62.100 -0.134 0.000 0.992 228 T CB 0.339 69.145 68.868 -0.103 0.000 1.087 228 T HN 0.009 nan 8.240 nan 0.000 0.489 229 S N 1.700 117.320 115.700 -0.133 0.000 2.480 229 S HA 0.717 5.186 4.470 -0.001 0.000 0.286 229 S C -0.294 174.252 174.600 -0.089 0.000 1.180 229 S CA -0.266 57.875 58.200 -0.098 0.000 1.075 229 S CB 0.702 63.844 63.200 -0.097 0.000 0.996 229 S HN 0.873 nan 8.310 nan 0.000 0.487 230 S N 0.000 115.662 115.700 -0.063 0.000 2.498 230 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 230 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 230 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517