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 2gvz_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.241 177.584 -0.572 0.000 1.274 39 A CA 0.000 51.840 52.037 -0.329 0.000 0.836 39 A CB 0.000 18.837 19.000 -0.272 0.000 0.831 40 T N 3.816 118.012 114.554 -0.597 0.000 2.794 40 T HA 0.685 5.032 4.350 -0.005 0.000 0.280 40 T C -0.680 173.549 174.700 -0.785 0.000 0.987 40 T CA -0.146 61.545 62.100 -0.683 0.000 0.993 40 T CB 0.361 68.959 68.868 -0.451 0.000 0.939 40 T HN 0.602 nan 8.240 nan 0.000 0.449 41 H N 2.439 121.225 119.070 -0.473 0.000 2.637 41 H HA 0.518 5.071 4.556 -0.004 0.000 0.363 41 H C -0.163 175.070 175.328 -0.159 0.000 1.131 41 H CA -0.777 55.083 56.048 -0.313 0.000 1.183 41 H CB 1.683 31.179 29.762 -0.444 0.000 1.637 41 H HN 0.401 nan 8.280 nan 0.000 0.531 42 R N 2.308 122.912 120.500 0.173 0.000 2.480 42 R HA 0.528 4.865 4.340 -0.005 0.000 0.306 42 R C -0.692 175.816 176.300 0.348 0.000 0.958 42 R CA -0.735 55.553 56.100 0.314 0.000 0.861 42 R CB 1.934 32.469 30.300 0.392 0.000 1.171 42 R HN 0.355 nan 8.270 nan 0.000 0.445 43 L N 3.571 125.037 121.223 0.404 0.000 2.346 43 L HA 0.586 4.923 4.340 -0.005 0.000 0.276 43 L C -0.837 176.260 176.870 0.379 0.000 1.006 43 L CA -1.144 53.911 54.840 0.360 0.000 0.817 43 L CB 1.631 43.910 42.059 0.366 0.000 1.272 43 L HN 0.312 nan 8.230 nan 0.000 0.421 44 L N 3.212 124.598 121.223 0.272 0.000 2.346 44 L HA 0.623 4.960 4.340 -0.005 0.000 0.276 44 L C -1.120 175.805 176.870 0.091 0.000 1.006 44 L CA -0.220 54.742 54.840 0.204 0.000 0.817 44 L CB 1.809 43.961 42.059 0.155 0.000 1.272 44 L HN 0.378 nan 8.230 nan 0.000 0.421 45 L N 5.745 126.968 121.223 0.001 0.000 2.313 45 L HA 0.631 4.968 4.340 -0.005 0.000 0.283 45 L C -0.666 176.060 176.870 -0.240 0.000 1.013 45 L CA -0.041 54.738 54.840 -0.102 0.000 0.816 45 L CB 1.423 43.402 42.059 -0.133 0.000 1.236 45 L HN 0.449 nan 8.230 nan 0.000 0.419 46 L N 2.003 123.058 121.223 -0.280 0.000 2.309 46 L HA 1.065 5.402 4.340 -0.005 0.000 0.261 46 L C 0.231 176.695 176.870 -0.676 0.000 1.021 46 L CA -0.727 53.814 54.840 -0.498 0.000 0.823 46 L CB 2.294 44.159 42.059 -0.323 0.000 1.366 46 L HN 0.727 nan 8.230 nan 0.000 0.423 47 G N -0.409 108.065 108.800 -0.543 0.000 2.325 47 G HA2 0.497 4.454 3.960 -0.005 0.000 0.297 47 G HA3 0.497 4.454 3.960 -0.005 0.000 0.297 47 G C -1.177 173.699 174.900 -0.040 0.000 1.448 47 G CA -0.092 44.652 45.100 -0.594 0.000 0.838 47 G HN 0.812 nan 8.290 nan 0.000 0.579 48 A N -0.559 122.287 122.820 0.045 0.000 2.311 48 A HA 0.719 5.036 4.320 -0.005 0.000 0.269 48 A C 1.331 178.989 177.584 0.122 0.000 1.514 48 A CA 0.701 52.837 52.037 0.165 0.000 0.827 48 A CB -0.569 18.542 19.000 0.186 0.000 1.358 48 A HN 2.213 nan 8.150 nan 0.000 0.549 49 G N -1.473 107.398 108.800 0.119 0.000 2.349 49 G HA2 0.464 4.421 3.960 -0.005 0.000 0.281 49 G HA3 0.464 4.421 3.960 -0.005 0.000 0.281 49 G C -0.084 174.856 174.900 0.068 0.000 1.182 49 G CA 0.418 45.576 45.100 0.096 0.000 0.899 49 G HN 0.809 nan 8.290 nan 0.000 0.455 50 E N 1.492 121.724 120.200 0.054 0.000 2.868 50 E HA -0.243 4.104 4.350 -0.005 0.000 0.278 50 E C 1.615 178.225 176.600 0.016 0.000 1.009 50 E CA 0.625 57.045 56.400 0.034 0.000 0.856 50 E CB -1.526 28.197 29.700 0.039 0.000 1.428 50 E HN 0.460 nan 8.360 nan 0.000 0.423 51 S N -0.715 114.988 115.700 0.005 0.000 2.419 51 S HA 0.007 4.474 4.470 -0.005 0.000 0.233 51 S C 1.415 175.999 174.600 -0.027 0.000 1.016 51 S CA 1.160 59.351 58.200 -0.014 0.000 0.974 51 S CB 0.191 63.355 63.200 -0.060 0.000 0.786 51 S HN 0.833 nan 8.310 nan 0.000 0.492 52 G N 0.842 109.619 108.800 -0.038 0.000 2.468 52 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.143 52 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.143 52 G C 0.376 175.227 174.900 -0.081 0.000 1.065 52 G CA 0.021 45.092 45.100 -0.048 0.000 0.776 52 G HN 0.366 nan 8.290 nan 0.000 0.486 53 K N 0.100 120.447 120.400 -0.089 0.000 2.020 53 K HA 0.093 4.410 4.320 -0.005 0.000 0.206 53 K C 2.587 179.119 176.600 -0.114 0.000 1.038 53 K CA 1.263 57.477 56.287 -0.121 0.000 0.947 53 K CB -0.273 32.165 32.500 -0.104 0.000 0.744 53 K HN 0.203 nan 8.250 nan 0.000 0.442 54 S N 0.974 116.627 115.700 -0.079 0.000 2.402 54 S HA -0.148 4.319 4.470 -0.005 0.000 0.233 54 S C 1.952 176.487 174.600 -0.109 0.000 1.030 54 S CA 1.792 59.940 58.200 -0.086 0.000 1.003 54 S CB -0.443 62.716 63.200 -0.067 0.000 0.813 54 S HN 0.349 nan 8.310 nan 0.000 0.477 55 T N 2.319 116.813 114.554 -0.099 0.000 2.788 55 T HA 0.027 4.374 4.350 -0.005 0.000 0.268 55 T C 1.678 176.296 174.700 -0.137 0.000 1.044 55 T CA 0.887 62.923 62.100 -0.106 0.000 1.139 55 T CB -0.275 68.539 68.868 -0.089 0.000 0.867 55 T HN 0.327 nan 8.240 nan 0.000 0.454 56 I N 0.917 121.395 120.570 -0.154 0.000 2.163 56 I HA -0.128 4.039 4.170 -0.005 0.000 0.240 56 I C 2.379 178.342 176.117 -0.256 0.000 1.081 56 I CA 1.108 62.288 61.300 -0.201 0.000 1.353 56 I CB -0.396 37.456 38.000 -0.247 0.000 1.054 56 I HN 0.097 nan 8.210 nan 0.000 0.407 57 V N 0.972 120.747 119.914 -0.231 0.000 2.688 57 V HA -0.267 3.850 4.120 -0.005 0.000 0.256 57 V C 2.240 178.182 176.094 -0.253 0.000 1.084 57 V CA 1.635 63.785 62.300 -0.251 0.000 1.103 57 V CB -0.882 30.843 31.823 -0.164 0.000 0.688 57 V HN 0.420 nan 8.190 nan 0.000 0.480 58 K N -0.843 119.433 120.400 -0.207 0.000 2.137 58 K HA -0.053 4.264 4.320 -0.005 0.000 0.202 58 K C 2.333 178.805 176.600 -0.213 0.000 1.052 58 K CA 0.539 56.716 56.287 -0.183 0.000 0.961 58 K CB -0.158 32.259 32.500 -0.138 0.000 0.741 58 K HN 0.338 nan 8.250 nan 0.000 0.452 59 Q N 0.349 120.014 119.800 -0.224 0.000 2.135 59 Q HA -0.139 4.198 4.340 -0.005 0.000 0.204 59 Q C 2.104 177.908 176.000 -0.326 0.000 0.981 59 Q CA 1.322 56.984 55.803 -0.235 0.000 0.856 59 Q CB -0.103 28.509 28.738 -0.210 0.000 0.902 59 Q HN 0.318 nan 8.270 nan 0.000 0.425 60 M N 0.109 119.449 119.600 -0.434 0.000 2.080 60 M HA -0.159 4.318 4.480 -0.005 0.000 0.260 60 M C 2.097 178.098 176.300 -0.498 0.000 1.068 60 M CA 1.574 56.487 55.300 -0.645 0.000 1.109 60 M CB -1.013 31.007 32.600 -0.966 0.000 1.342 60 M HN 0.178 nan 8.290 nan 0.000 0.405 61 R N -0.023 120.268 120.500 -0.349 0.000 2.080 61 R HA -0.133 4.204 4.340 -0.005 0.000 0.236 61 R C 2.170 178.358 176.300 -0.186 0.000 1.137 61 R CA 1.271 57.242 56.100 -0.214 0.000 0.943 61 R CB -0.580 29.630 30.300 -0.151 0.000 0.846 61 R HN 0.275 nan 8.270 nan 0.000 0.431 62 I N 1.185 121.638 120.570 -0.195 0.000 2.185 62 I HA -0.289 3.878 4.170 -0.005 0.000 0.246 62 I C 2.265 178.261 176.117 -0.202 0.000 1.088 62 I CA 1.718 62.917 61.300 -0.169 0.000 1.347 62 I CB -0.876 37.026 38.000 -0.163 0.000 1.041 62 I HN 0.228 nan 8.210 nan 0.000 0.415 63 L N -1.113 119.916 121.223 -0.322 0.000 2.416 63 L HA -0.023 4.314 4.340 -0.005 0.000 0.216 63 L C 1.396 177.910 176.870 -0.594 0.000 1.098 63 L CA 0.568 55.122 54.840 -0.478 0.000 0.840 63 L CB -0.155 41.527 42.059 -0.628 0.000 0.981 63 L HN 0.306 nan 8.230 nan 0.000 0.462 64 H N -1.968 117.043 119.070 -0.097 0.000 3.182 64 H HA 0.463 5.016 4.556 -0.005 0.000 0.254 64 H C -0.380 174.961 175.328 0.022 0.000 1.197 64 H CA 0.092 56.138 56.048 -0.005 0.000 1.061 64 H CB 0.752 30.562 29.762 0.079 0.000 1.722 64 H HN -0.070 nan 8.280 nan 0.000 0.662 87 E N 1.945 122.126 120.200 -0.032 0.000 2.526 87 E HA 0.054 4.401 4.350 -0.005 0.000 0.198 87 E C 1.136 177.711 176.600 -0.042 0.000 1.091 87 E CA 0.296 56.677 56.400 -0.032 0.000 0.880 87 E CB -0.069 29.615 29.700 -0.027 0.000 0.873 87 E HN 0.485 nan 8.360 nan 0.000 0.527 88 K N 0.772 121.140 120.400 -0.053 0.000 2.574 88 K HA 0.028 4.345 4.320 -0.005 0.000 0.193 88 K C 1.467 178.015 176.600 -0.088 0.000 1.035 88 K CA 0.752 56.997 56.287 -0.071 0.000 0.982 88 K CB 0.061 32.512 32.500 -0.081 0.000 0.795 88 K HN 0.154 nan 8.250 nan 0.000 0.491 89 A N 0.450 123.230 122.820 -0.068 0.000 2.308 89 A HA 0.019 4.336 4.320 -0.005 0.000 0.217 89 A C 1.702 179.260 177.584 -0.043 0.000 1.216 89 A CA 0.458 52.456 52.037 -0.066 0.000 0.864 89 A CB 0.151 19.120 19.000 -0.051 0.000 0.902 89 A HN 0.162 nan 8.150 nan 0.000 0.499 90 T N -1.483 113.049 114.554 -0.036 0.000 2.985 90 T HA 0.153 4.500 4.350 -0.005 0.000 0.254 90 T C 1.289 175.979 174.700 -0.017 0.000 1.021 90 T CA 0.614 62.703 62.100 -0.019 0.000 0.957 90 T CB -0.157 68.702 68.868 -0.015 0.000 1.047 90 T HN 0.438 nan 8.240 nan 0.000 0.511 91 K N 0.746 121.128 120.400 -0.029 0.000 2.358 91 K HA 0.241 4.558 4.320 -0.005 0.000 0.197 91 K C 1.651 178.236 176.600 -0.024 0.000 1.025 91 K CA 0.061 56.336 56.287 -0.020 0.000 1.104 91 K CB 0.699 33.187 32.500 -0.020 0.000 0.855 91 K HN 0.162 nan 8.250 nan 0.000 0.531 92 V N 1.168 121.053 119.914 -0.049 0.000 2.343 92 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 92 V C 2.454 178.525 176.094 -0.037 0.000 1.051 92 V CA 1.867 64.127 62.300 -0.067 0.000 1.036 92 V CB -0.561 31.209 31.823 -0.088 0.000 0.654 92 V HN 0.306 nan 8.190 nan 0.000 0.451 93 Q N 1.338 121.132 119.800 -0.011 0.000 1.967 93 Q HA -0.286 4.051 4.340 -0.005 0.000 0.210 93 Q C 1.926 177.923 176.000 -0.005 0.000 1.005 93 Q CA 2.629 58.443 55.803 0.019 0.000 0.862 93 Q CB -0.853 27.925 28.738 0.067 0.000 0.939 93 Q HN 0.663 nan 8.270 nan 0.000 0.417 94 D N -0.292 120.115 120.400 0.012 0.000 2.220 94 D HA -0.207 4.430 4.640 -0.005 0.000 0.198 94 D C 1.982 178.253 176.300 -0.049 0.000 1.001 94 D CA 1.551 55.559 54.000 0.012 0.000 0.875 94 D CB -0.184 40.632 40.800 0.026 0.000 0.921 94 D HN 0.405 nan 8.370 nan 0.000 0.454 95 I N 0.888 121.392 120.570 -0.110 0.000 2.202 95 I HA -0.250 3.917 4.170 -0.005 0.000 0.242 95 I C 2.413 178.176 176.117 -0.589 0.000 1.091 95 I CA 1.204 62.292 61.300 -0.354 0.000 1.368 95 I CB -0.037 37.848 38.000 -0.192 0.000 1.058 95 I HN -0.100 nan 8.210 nan 0.000 0.410 96 K N 0.436 120.588 120.400 -0.414 0.000 2.097 96 K HA -0.159 4.158 4.320 -0.005 0.000 0.205 96 K C 1.749 178.193 176.600 -0.259 0.000 1.050 96 K CA 1.550 57.510 56.287 -0.545 0.000 0.938 96 K CB -0.282 31.597 32.500 -1.036 0.000 0.718 96 K HN 0.303 nan 8.250 nan 0.000 0.442 97 N N 0.562 119.237 118.700 -0.041 0.000 2.381 97 N HA -0.092 4.645 4.740 -0.005 0.000 0.182 97 N C 1.279 176.825 175.510 0.060 0.000 1.025 97 N CA 0.864 54.011 53.050 0.162 0.000 0.888 97 N CB 0.053 38.630 38.487 0.151 0.000 0.965 97 N HN 0.255 nan 8.380 nan 0.000 0.438 98 N N 0.088 118.756 118.700 -0.055 0.000 2.081 98 N HA -0.100 4.637 4.740 -0.005 0.000 0.191 98 N C 1.567 177.062 175.510 -0.026 0.000 1.053 98 N CA 0.511 53.557 53.050 -0.006 0.000 0.846 98 N CB -0.143 38.369 38.487 0.041 0.000 1.032 98 N HN 0.036 nan 8.380 nan 0.000 0.431 99 L N 2.496 123.600 121.223 -0.199 0.000 2.085 99 L HA -0.285 4.052 4.340 -0.005 0.000 0.218 99 L C 2.111 178.955 176.870 -0.044 0.000 1.080 99 L CA 1.812 56.544 54.840 -0.179 0.000 0.776 99 L CB -0.569 41.287 42.059 -0.338 0.000 0.891 99 L HN 0.126 nan 8.230 nan 0.000 0.437 100 K N -0.577 119.898 120.400 0.125 0.000 1.969 100 K HA -0.217 4.100 4.320 -0.005 0.000 0.216 100 K C 1.946 178.635 176.600 0.147 0.000 1.048 100 K CA 2.054 58.545 56.287 0.340 0.000 0.948 100 K CB -0.260 32.438 32.500 0.329 0.000 0.726 100 K HN 0.505 nan 8.250 nan 0.000 0.442 101 E N 0.172 120.420 120.200 0.079 0.000 2.065 101 E HA -0.289 4.058 4.350 -0.005 0.000 0.201 101 E C 2.018 178.649 176.600 0.053 0.000 1.016 101 E CA 1.259 57.689 56.400 0.051 0.000 0.818 101 E CB -0.349 29.386 29.700 0.058 0.000 0.749 101 E HN 0.459 nan 8.360 nan 0.000 0.453 102 A N 1.246 124.090 122.820 0.040 0.000 1.906 102 A HA -0.308 4.009 4.320 -0.005 0.000 0.222 102 A C 2.255 179.824 177.584 -0.025 0.000 1.282 102 A CA 2.290 54.327 52.037 -0.001 0.000 0.675 102 A CB -0.828 18.127 19.000 -0.075 0.000 0.838 102 A HN 0.313 nan 8.150 nan 0.000 0.469 103 I N 0.456 121.000 120.570 -0.043 0.000 2.206 103 I HA -0.163 4.004 4.170 -0.005 0.000 0.239 103 I C 2.491 178.635 176.117 0.044 0.000 1.078 103 I CA 2.076 63.366 61.300 -0.016 0.000 1.367 103 I CB -0.693 37.290 38.000 -0.029 0.000 1.078 103 I HN 0.644 nan 8.210 nan 0.000 0.413 104 E N -0.927 119.307 120.200 0.057 0.000 2.219 104 E HA -0.244 4.103 4.350 -0.005 0.000 0.198 104 E C 1.770 178.367 176.600 -0.004 0.000 0.998 104 E CA 1.868 58.279 56.400 0.019 0.000 0.818 104 E CB -0.893 28.790 29.700 -0.028 0.000 0.741 104 E HN 0.458 nan 8.360 nan 0.000 0.477 105 T N 1.372 115.939 114.554 0.021 0.000 2.851 105 T HA 0.023 4.370 4.350 -0.005 0.000 0.262 105 T C 1.954 176.624 174.700 -0.050 0.000 1.043 105 T CA 0.996 63.107 62.100 0.018 0.000 1.140 105 T CB -0.125 68.815 68.868 0.120 0.000 0.872 105 T HN 0.160 nan 8.240 nan 0.000 0.446 106 I N 1.824 122.428 120.570 0.056 0.000 2.113 106 I HA -0.195 3.972 4.170 -0.005 0.000 0.238 106 I C 2.715 178.810 176.117 -0.037 0.000 1.070 106 I CA 1.292 62.637 61.300 0.075 0.000 1.332 106 I CB -0.815 37.319 38.000 0.223 0.000 1.044 106 I HN 0.156 nan 8.210 nan 0.000 0.402 107 V N 0.138 120.059 119.914 0.010 0.000 2.287 107 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 107 V C 2.708 178.765 176.094 -0.061 0.000 1.053 107 V CA 1.721 64.022 62.300 0.000 0.000 1.027 107 V CB -1.715 30.126 31.823 0.030 0.000 0.646 107 V HN 0.380 nan 8.190 nan 0.000 0.447 108 A N 1.410 124.178 122.820 -0.087 0.000 1.859 108 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 108 A C 2.327 179.815 177.584 -0.161 0.000 1.209 108 A CA 3.032 55.003 52.037 -0.110 0.000 0.639 108 A CB -1.443 17.492 19.000 -0.108 0.000 0.835 108 A HN 1.326 nan 8.150 nan 0.000 0.450 109 A N -1.256 121.378 122.820 -0.311 0.000 2.250 109 A HA 0.286 4.603 4.320 -0.005 0.000 0.208 109 A C 1.751 179.197 177.584 -0.229 0.000 1.254 109 A CA 0.861 52.664 52.037 -0.390 0.000 0.858 109 A CB -0.692 17.714 19.000 -0.990 0.000 0.820 109 A HN 0.599 nan 8.150 nan 0.000 0.484 110 M N -0.665 118.860 119.600 -0.126 0.000 2.394 110 M HA -0.070 4.407 4.480 -0.005 0.000 0.266 110 M C 2.435 178.720 176.300 -0.025 0.000 1.098 110 M CA 1.527 56.801 55.300 -0.043 0.000 1.149 110 M CB -0.101 32.490 32.600 -0.015 0.000 1.369 110 M HN 0.633 nan 8.290 nan 0.000 0.450 111 S N 0.325 116.003 115.700 -0.037 0.000 2.388 111 S HA -0.017 4.450 4.470 -0.005 0.000 0.223 111 S C 1.474 176.063 174.600 -0.017 0.000 1.034 111 S CA 1.007 59.193 58.200 -0.023 0.000 0.963 111 S CB -0.539 62.645 63.200 -0.027 0.000 0.827 111 S HN 0.327 nan 8.310 nan 0.000 0.481 112 N N 1.798 120.481 118.700 -0.029 0.000 2.104 112 N HA 0.092 4.829 4.740 -0.005 0.000 0.190 112 N C 0.539 176.053 175.510 0.007 0.000 1.024 112 N CA 0.674 53.715 53.050 -0.015 0.000 0.853 112 N CB -0.795 37.675 38.487 -0.029 0.000 1.008 112 N HN 0.424 nan 8.380 nan 0.000 0.424 113 L N 0.746 121.978 121.223 0.015 0.000 2.499 113 L HA 0.009 4.346 4.340 -0.005 0.000 0.281 113 L C -0.321 176.571 176.870 0.038 0.000 1.234 113 L CA 0.104 54.972 54.840 0.048 0.000 0.839 113 L CB 0.423 42.527 42.059 0.075 0.000 1.104 113 L HN -0.086 nan 8.230 nan 0.000 0.500 114 V N 3.496 123.435 119.914 0.043 0.000 2.409 114 V HA 0.326 4.443 4.120 -0.005 0.000 0.290 114 V C -1.573 174.542 176.094 0.036 0.000 1.017 114 V CA -1.247 61.072 62.300 0.033 0.000 0.841 114 V CB 1.326 33.165 31.823 0.027 0.000 1.003 114 V HN 0.736 nan 8.190 nan 0.000 0.426 115 P HA 0.374 nan 4.420 nan 0.000 0.273 115 P C -2.725 174.593 177.300 0.030 0.000 1.250 115 P CA -1.218 61.898 63.100 0.027 0.000 0.793 115 P CB 0.239 31.953 31.700 0.024 0.000 1.011 116 P HA 0.053 nan 4.420 nan 0.000 0.272 116 P C -0.618 176.697 177.300 0.025 0.000 1.223 116 P CA -0.071 63.040 63.100 0.019 0.000 0.784 116 P CB 0.589 32.294 31.700 0.010 0.000 0.923 117 V N 2.870 122.800 119.914 0.027 0.000 2.257 117 V HA 0.193 4.310 4.120 -0.005 0.000 0.269 117 V C 0.452 176.560 176.094 0.023 0.000 1.040 117 V CA -0.340 61.981 62.300 0.036 0.000 0.813 117 V CB 0.416 32.274 31.823 0.059 0.000 1.065 117 V HN 0.472 nan 8.190 nan 0.000 0.457 118 E N 2.968 123.177 120.200 0.015 0.000 2.266 118 E HA 0.496 4.843 4.350 -0.005 0.000 0.277 118 E C -0.229 176.374 176.600 0.005 0.000 1.018 118 E CA -0.624 55.778 56.400 0.004 0.000 0.840 118 E CB 2.005 31.702 29.700 -0.004 0.000 1.082 118 E HN 0.387 nan 8.360 nan 0.000 0.395 119 L N 1.092 122.314 121.223 -0.002 0.000 2.472 119 L HA 0.034 4.371 4.340 -0.005 0.000 0.273 119 L C 1.482 178.349 176.870 -0.005 0.000 1.254 119 L CA 0.562 55.402 54.840 -0.001 0.000 0.823 119 L CB -0.113 41.940 42.059 -0.009 0.000 1.096 119 L HN 0.654 nan 8.230 nan 0.000 0.521 120 A N -0.230 122.587 122.820 -0.004 0.000 2.085 120 A HA 0.174 4.491 4.320 -0.005 0.000 0.208 120 A C 0.618 178.199 177.584 -0.005 0.000 1.191 120 A CA 0.158 52.192 52.037 -0.005 0.000 0.799 120 A CB -0.115 18.881 19.000 -0.007 0.000 0.877 120 A HN 0.714 nan 8.150 nan 0.000 0.473 121 N N 0.707 119.404 118.700 -0.005 0.000 2.817 121 N HA 0.271 5.008 4.740 -0.005 0.000 0.234 121 N C -2.405 173.096 175.510 -0.016 0.000 1.066 121 N CA -1.421 51.629 53.050 -0.001 0.000 0.926 121 N CB 1.166 39.659 38.487 0.009 0.000 1.176 121 N HN 0.011 nan 8.380 nan 0.000 0.506 122 P HA -0.197 nan 4.420 nan 0.000 0.218 122 P C 0.962 178.204 177.300 -0.097 0.000 1.150 122 P CA 1.328 64.392 63.100 -0.060 0.000 0.841 122 P CB 0.500 32.179 31.700 -0.035 0.000 0.784 123 E N -0.661 119.532 120.200 -0.012 0.000 2.114 123 E HA -0.235 4.112 4.350 -0.005 0.000 0.199 123 E C 1.538 178.140 176.600 0.003 0.000 1.008 123 E CA 1.017 57.457 56.400 0.066 0.000 0.810 123 E CB -0.738 29.023 29.700 0.101 0.000 0.739 123 E HN 0.338 nan 8.360 nan 0.000 0.456 124 N N 0.982 119.667 118.700 -0.026 0.000 2.635 124 N HA -0.158 4.579 4.740 -0.005 0.000 0.191 124 N C 1.651 177.081 175.510 -0.134 0.000 1.155 124 N CA 0.585 53.621 53.050 -0.024 0.000 0.927 124 N CB -0.029 38.464 38.487 0.009 0.000 0.976 124 N HN 0.187 nan 8.380 nan 0.000 0.448 125 Q N 0.418 120.002 119.800 -0.359 0.000 2.181 125 Q HA -0.098 4.239 4.340 -0.005 0.000 0.205 125 Q C 1.081 176.813 176.000 -0.448 0.000 0.980 125 Q CA 1.576 57.093 55.803 -0.478 0.000 0.862 125 Q CB -0.347 27.955 28.738 -0.727 0.000 0.905 125 Q HN 0.332 nan 8.270 nan 0.000 0.429 126 F N -0.647 119.308 119.950 0.008 0.000 2.512 126 F HA 0.170 4.694 4.527 -0.005 0.000 0.296 126 F C 1.976 177.778 175.800 0.004 0.000 1.110 126 F CA 0.580 58.580 58.000 -0.001 0.000 1.446 126 F CB -0.138 38.844 39.000 -0.030 0.000 1.092 126 F HN 0.039 nan 8.300 nan 0.000 0.554 127 R N -0.260 120.310 120.500 0.117 0.000 2.200 127 R HA 0.058 4.395 4.340 -0.005 0.000 0.208 127 R C 1.951 178.361 176.300 0.183 0.000 1.033 127 R CA 0.579 56.759 56.100 0.132 0.000 1.000 127 R CB -0.281 30.097 30.300 0.130 0.000 0.906 127 R HN 0.210 nan 8.270 nan 0.000 0.462 128 V N 1.211 121.180 119.914 0.092 0.000 2.407 128 V HA -0.163 3.954 4.120 -0.005 0.000 0.245 128 V C 1.611 177.746 176.094 0.068 0.000 1.041 128 V CA 1.609 63.948 62.300 0.065 0.000 1.040 128 V CB -0.247 31.575 31.823 -0.003 0.000 0.671 128 V HN 0.214 nan 8.190 nan 0.000 0.455 129 D N -1.131 119.312 120.400 0.072 0.000 2.264 129 D HA -0.163 4.474 4.640 -0.005 0.000 0.208 129 D C 1.817 178.173 176.300 0.094 0.000 0.966 129 D CA 1.138 55.182 54.000 0.072 0.000 0.864 129 D CB 0.107 40.969 40.800 0.103 0.000 0.933 129 D HN 0.562 nan 8.370 nan 0.000 0.499 130 Y N 1.606 121.943 120.300 0.062 0.000 2.130 130 Y HA -0.148 4.399 4.550 -0.005 0.000 0.287 130 Y C 2.191 178.138 175.900 0.078 0.000 1.124 130 Y CA 1.049 59.206 58.100 0.094 0.000 1.118 130 Y CB -0.220 38.336 38.460 0.160 0.000 0.994 130 Y HN -0.169 nan 8.280 nan 0.000 0.497 131 I N 0.509 121.126 120.570 0.079 0.000 2.361 131 I HA -0.271 3.896 4.170 -0.005 0.000 0.251 131 I C 2.128 178.152 176.117 -0.156 0.000 1.133 131 I CA 1.359 62.642 61.300 -0.028 0.000 1.413 131 I CB -1.468 36.628 38.000 0.161 0.000 1.073 131 I HN 0.358 nan 8.210 nan 0.000 0.424 132 L N 0.674 121.840 121.223 -0.096 0.000 2.552 132 L HA -0.032 4.305 4.340 -0.005 0.000 0.227 132 L C 1.990 178.776 176.870 -0.140 0.000 1.146 132 L CA 0.731 55.510 54.840 -0.102 0.000 0.858 132 L CB -0.397 41.631 42.059 -0.053 0.000 0.969 132 L HN 0.315 nan 8.230 nan 0.000 0.451 133 S N -1.319 114.259 115.700 -0.204 0.000 2.554 133 S HA 0.078 4.545 4.470 -0.005 0.000 0.226 133 S C 1.035 175.462 174.600 -0.289 0.000 0.980 133 S CA 0.176 58.256 58.200 -0.200 0.000 0.939 133 S CB 0.417 63.523 63.200 -0.158 0.000 0.832 133 S HN 0.217 nan 8.310 nan 0.000 0.486 134 V N -2.631 117.041 119.914 -0.403 0.000 3.382 134 V HA 0.421 4.538 4.120 -0.005 0.000 0.296 134 V C 1.707 177.492 176.094 -0.514 0.000 1.529 134 V CA 0.350 62.328 62.300 -0.536 0.000 1.048 134 V CB -0.328 30.927 31.823 -0.946 0.000 0.878 134 V HN 0.360 nan 8.190 nan 0.000 0.442 135 M N 1.853 121.244 119.600 -0.348 0.000 2.106 135 M HA -0.114 4.363 4.480 -0.005 0.000 0.259 135 M C 1.484 177.655 176.300 -0.214 0.000 1.068 135 M CA 2.409 57.553 55.300 -0.260 0.000 1.100 135 M CB -0.138 32.364 32.600 -0.163 0.000 1.351 135 M HN 0.460 nan 8.290 nan 0.000 0.404 136 N N 0.086 118.680 118.700 -0.175 0.000 2.280 136 N HA 0.129 4.866 4.740 -0.005 0.000 0.192 136 N C -0.551 174.883 175.510 -0.126 0.000 1.109 136 N CA 0.068 53.043 53.050 -0.126 0.000 0.855 136 N CB 0.393 38.827 38.487 -0.088 0.000 0.974 136 N HN 0.181 nan 8.380 nan 0.000 0.482 137 V N 4.398 124.207 119.914 -0.174 0.000 2.540 137 V HA 0.067 4.184 4.120 -0.005 0.000 0.297 137 V C -1.673 174.362 176.094 -0.098 0.000 1.024 137 V CA -0.844 61.380 62.300 -0.126 0.000 1.105 137 V CB 0.358 32.111 31.823 -0.117 0.000 0.938 137 V HN 0.092 nan 8.190 nan 0.000 0.482 138 P HA 0.228 nan 4.420 nan 0.000 0.275 138 P C -0.216 177.067 177.300 -0.028 0.000 1.228 138 P CA -0.286 62.790 63.100 -0.040 0.000 0.786 138 P CB 0.374 32.057 31.700 -0.028 0.000 0.927 139 D N -0.666 119.721 120.400 -0.023 0.000 2.730 139 D HA -0.243 4.394 4.640 -0.005 0.000 0.227 139 D C -0.152 176.120 176.300 -0.048 0.000 1.196 139 D CA 0.693 54.683 54.000 -0.018 0.000 0.620 139 D CB -1.799 38.996 40.800 -0.008 0.000 1.012 139 D HN 0.272 nan 8.370 nan 0.000 0.411 140 F N 1.550 121.296 119.950 -0.340 0.000 2.604 140 F HA -0.098 4.426 4.527 -0.005 0.000 0.390 140 F C 1.713 177.195 175.800 -0.530 0.000 1.053 140 F CA 0.267 57.945 58.000 -0.536 0.000 1.256 140 F CB 0.701 39.159 39.000 -0.903 0.000 0.996 140 F HN 0.135 nan 8.300 nan 0.000 0.564 141 D N 4.302 124.318 120.400 -0.642 0.000 2.347 141 D HA -0.112 4.525 4.640 -0.005 0.000 0.213 141 D C 0.315 176.500 176.300 -0.192 0.000 0.985 141 D CA 0.109 53.906 54.000 -0.339 0.000 0.879 141 D CB -0.731 39.908 40.800 -0.269 0.000 0.919 141 D HN 0.515 nan 8.370 nan 0.000 0.526 142 F N 0.326 120.063 119.950 -0.356 0.000 2.266 142 F HA -0.169 4.355 4.527 -0.005 0.000 0.394 142 F C -2.167 173.679 175.800 0.077 0.000 1.147 142 F CA -0.423 57.565 58.000 -0.021 0.000 1.314 142 F CB -1.337 37.819 39.000 0.260 0.000 1.961 142 F HN 0.093 nan 8.300 nan 0.000 0.768 143 P HA 0.305 nan 4.420 nan 0.000 0.287 143 P C -2.445 175.065 177.300 0.351 0.000 1.279 143 P CA -1.826 61.373 63.100 0.166 0.000 0.867 143 P CB 1.881 33.584 31.700 0.005 0.000 1.127 144 P HA -0.181 nan 4.420 nan 0.000 0.218 144 P C 1.109 178.480 177.300 0.118 0.000 1.146 144 P CA 1.601 64.847 63.100 0.243 0.000 0.813 144 P CB 0.035 31.783 31.700 0.080 0.000 0.778 145 E N -1.370 118.824 120.200 -0.011 0.000 2.085 145 E HA -0.196 4.151 4.350 -0.005 0.000 0.194 145 E C 1.785 178.071 176.600 -0.523 0.000 0.994 145 E CA 1.002 57.170 56.400 -0.386 0.000 0.801 145 E CB -1.079 28.467 29.700 -0.257 0.000 0.743 145 E HN 0.314 nan 8.360 nan 0.000 0.453 146 F N 0.015 119.882 119.950 -0.138 0.000 2.026 146 F HA -0.326 4.198 4.527 -0.004 0.000 0.296 146 F C 1.802 177.540 175.800 -0.104 0.000 1.133 146 F CA 1.197 59.230 58.000 0.055 0.000 1.188 146 F CB -0.164 38.964 39.000 0.213 0.000 0.968 146 F HN 0.007 nan 8.300 nan 0.000 0.476 147 Y N 1.139 121.394 120.300 -0.074 0.000 2.181 147 Y HA -0.293 4.253 4.550 -0.005 0.000 0.284 147 Y C 2.310 178.087 175.900 -0.205 0.000 1.179 147 Y CA 1.909 59.859 58.100 -0.250 0.000 1.179 147 Y CB -0.957 37.417 38.460 -0.144 0.000 0.973 147 Y HN 0.251 nan 8.280 nan 0.000 0.519 148 E N -0.788 119.368 120.200 -0.074 0.000 1.996 148 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 148 E C 2.062 178.634 176.600 -0.047 0.000 1.002 148 E CA 1.316 57.645 56.400 -0.117 0.000 0.840 148 E CB -0.414 29.139 29.700 -0.245 0.000 0.786 148 E HN 0.536 nan 8.360 nan 0.000 0.469 149 H N 0.549 119.632 119.070 0.022 0.000 2.394 149 H HA -0.149 4.404 4.556 -0.005 0.000 0.297 149 H C 2.037 177.421 175.328 0.093 0.000 1.113 149 H CA 1.386 57.468 56.048 0.056 0.000 1.277 149 H CB -0.955 28.830 29.762 0.038 0.000 1.370 149 H HN 0.277 nan 8.280 nan 0.000 0.506 150 A N 1.432 124.325 122.820 0.122 0.000 1.865 150 A HA -0.225 4.092 4.320 -0.005 0.000 0.217 150 A C 2.449 180.060 177.584 0.043 0.000 1.191 150 A CA 1.987 54.030 52.037 0.011 0.000 0.623 150 A CB -0.558 18.215 19.000 -0.379 0.000 0.826 150 A HN 0.401 nan 8.150 nan 0.000 0.444 151 K N -0.474 119.934 120.400 0.013 0.000 2.063 151 K HA -0.122 4.195 4.320 -0.005 0.000 0.208 151 K C 2.112 178.797 176.600 0.142 0.000 1.048 151 K CA 1.267 57.608 56.287 0.090 0.000 0.928 151 K CB -0.312 32.218 32.500 0.050 0.000 0.713 151 K HN 0.396 nan 8.250 nan 0.000 0.442 152 A N 1.086 123.976 122.820 0.118 0.000 1.969 152 A HA -0.093 4.224 4.320 -0.005 0.000 0.218 152 A C 2.057 179.713 177.584 0.119 0.000 1.169 152 A CA 1.006 53.108 52.037 0.108 0.000 0.635 152 A CB -0.434 18.637 19.000 0.117 0.000 0.810 152 A HN 0.309 nan 8.150 nan 0.000 0.445 153 L N -1.952 119.364 121.223 0.155 0.000 2.093 153 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 153 L C 2.554 179.557 176.870 0.221 0.000 1.085 153 L CA 1.287 56.225 54.840 0.164 0.000 0.755 153 L CB -0.375 41.789 42.059 0.175 0.000 0.904 153 L HN 0.789 nan 8.230 nan 0.000 0.435 154 W N 0.866 122.159 121.300 -0.012 0.000 2.418 154 W HA -0.162 4.494 4.660 -0.006 0.000 0.292 154 W C 2.127 178.632 176.519 -0.023 0.000 1.213 154 W CA 0.642 57.964 57.345 -0.038 0.000 1.283 154 W CB 0.238 29.657 29.460 -0.068 0.000 1.119 154 W HN 0.131 nan 8.180 nan 0.000 0.542 155 E N 0.440 120.653 120.200 0.023 0.000 2.338 155 E HA -0.151 4.196 4.350 -0.005 0.000 0.197 155 E C 0.268 176.806 176.600 -0.103 0.000 1.007 155 E CA 0.794 57.135 56.400 -0.097 0.000 0.849 155 E CB -0.436 29.257 29.700 -0.012 0.000 0.774 155 E HN 0.171 nan 8.360 nan 0.000 0.506 156 D N 1.067 121.439 120.400 -0.047 0.000 2.351 156 D HA -0.049 4.588 4.640 -0.005 0.000 0.251 156 D C 0.866 177.125 176.300 -0.068 0.000 1.137 156 D CA 0.170 54.152 54.000 -0.031 0.000 0.879 156 D CB 1.187 42.000 40.800 0.023 0.000 1.181 156 D HN 0.008 nan 8.370 nan 0.000 0.448 157 E N 2.157 122.323 120.200 -0.057 0.000 2.204 157 E HA -0.098 4.249 4.350 -0.005 0.000 0.194 157 E C 1.511 178.102 176.600 -0.016 0.000 0.989 157 E CA 0.713 57.079 56.400 -0.056 0.000 0.824 157 E CB -0.006 29.669 29.700 -0.041 0.000 0.756 157 E HN 0.671 nan 8.360 nan 0.000 0.477 158 G N 0.073 108.877 108.800 0.006 0.000 2.623 158 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.214 158 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.214 158 G C 1.471 176.410 174.900 0.065 0.000 1.138 158 G CA 0.269 45.388 45.100 0.031 0.000 0.794 158 G HN 0.171 nan 8.290 nan 0.000 0.535 159 V N 0.159 120.117 119.914 0.074 0.000 2.649 159 V HA 0.010 4.127 4.120 -0.005 0.000 0.248 159 V C 2.748 178.972 176.094 0.216 0.000 1.054 159 V CA 1.118 63.507 62.300 0.148 0.000 1.073 159 V CB -0.262 31.666 31.823 0.176 0.000 0.699 159 V HN 0.259 nan 8.190 nan 0.000 0.463 160 R N 0.450 121.006 120.500 0.094 0.000 2.075 160 R HA 0.029 4.366 4.340 -0.005 0.000 0.226 160 R C 2.510 178.933 176.300 0.204 0.000 1.114 160 R CA 1.252 57.418 56.100 0.111 0.000 0.972 160 R CB -0.575 29.648 30.300 -0.128 0.000 0.869 160 R HN 0.479 nan 8.270 nan 0.000 0.437 161 A N 0.698 123.587 122.820 0.115 0.000 1.948 161 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 161 A C 2.347 180.024 177.584 0.154 0.000 1.177 161 A CA 1.818 53.918 52.037 0.106 0.000 0.636 161 A CB -1.091 17.949 19.000 0.067 0.000 0.815 161 A HN 0.588 nan 8.150 nan 0.000 0.449 162 C N -2.143 117.276 119.300 0.198 0.000 2.448 162 C HA -0.007 4.450 4.460 -0.005 0.000 0.280 162 C C 2.364 177.590 174.990 0.393 0.000 1.398 162 C CA 1.035 60.205 59.018 0.253 0.000 1.774 162 C CB -1.406 26.458 27.740 0.207 0.000 1.888 162 C HN 0.681 nan 8.230 nan 0.000 0.519 163 Y N 1.333 121.782 120.300 0.248 0.000 2.420 163 Y HA 0.163 4.709 4.550 -0.006 0.000 0.292 163 Y C 2.125 178.116 175.900 0.153 0.000 1.119 163 Y CA 1.380 59.640 58.100 0.266 0.000 1.229 163 Y CB -0.301 38.379 38.460 0.367 0.000 1.026 163 Y HN 0.224 nan 8.280 nan 0.000 0.554 164 E N 0.702 120.931 120.200 0.049 0.000 2.511 164 E HA -0.017 4.330 4.350 -0.005 0.000 0.196 164 E C 0.579 177.119 176.600 -0.100 0.000 1.066 164 E CA 0.603 56.950 56.400 -0.089 0.000 0.871 164 E CB -0.081 29.623 29.700 0.007 0.000 0.863 164 E HN 0.503 nan 8.360 nan 0.000 0.520 165 R N -0.188 120.286 120.500 -0.044 0.000 2.727 165 R HA 0.111 4.448 4.340 -0.005 0.000 0.410 165 R C 0.998 177.220 176.300 -0.130 0.000 1.101 165 R CA 0.122 56.203 56.100 -0.031 0.000 1.045 165 R CB 0.427 30.771 30.300 0.074 0.000 1.380 165 R HN -0.049 nan 8.270 nan 0.000 0.587 166 S N 0.293 115.786 115.700 -0.346 0.000 2.786 166 S HA -0.060 4.407 4.470 -0.005 0.000 0.223 166 S C 1.088 175.218 174.600 -0.783 0.000 0.956 166 S CA 0.410 58.100 58.200 -0.851 0.000 0.961 166 S CB -0.129 62.769 63.200 -0.503 0.000 0.784 166 S HN 0.390 nan 8.310 nan 0.000 0.519 167 N N 1.365 119.804 118.700 -0.435 0.000 2.368 167 N HA 0.025 4.762 4.740 -0.005 0.000 0.178 167 N C 0.896 176.318 175.510 -0.147 0.000 1.076 167 N CA 0.276 53.169 53.050 -0.260 0.000 0.889 167 N CB -0.565 37.816 38.487 -0.177 0.000 1.040 167 N HN 0.573 nan 8.380 nan 0.000 0.463 168 E N -0.196 119.943 120.200 -0.101 0.000 2.511 168 E HA -0.009 4.338 4.350 -0.005 0.000 0.196 168 E C -0.670 176.022 176.600 0.153 0.000 1.066 168 E CA 0.184 56.617 56.400 0.056 0.000 0.871 168 E CB -0.269 29.504 29.700 0.120 0.000 0.863 168 E HN 0.643 nan 8.360 nan 0.000 0.520 169 Y N -2.074 118.249 120.300 0.038 0.000 2.482 169 Y HA 0.314 4.862 4.550 -0.004 0.000 0.334 169 Y C -1.016 174.910 175.900 0.043 0.000 1.091 169 Y CA -1.690 56.434 58.100 0.041 0.000 1.027 169 Y CB 0.620 39.106 38.460 0.045 0.000 1.306 169 Y HN -0.318 nan 8.280 nan 0.000 0.446 170 Q N 4.043 123.958 119.800 0.191 0.000 2.274 170 Q HA 0.371 4.708 4.340 -0.005 0.000 0.280 170 Q C -0.962 175.149 176.000 0.185 0.000 1.047 170 Q CA 0.145 56.019 55.803 0.118 0.000 0.907 170 Q CB 1.385 30.186 28.738 0.105 0.000 1.171 170 Q HN 0.828 nan 8.270 nan 0.000 0.381 171 L N 2.367 123.647 121.223 0.096 0.000 2.469 171 L HA 0.544 4.881 4.340 -0.005 0.000 0.256 171 L C -0.704 176.222 176.870 0.092 0.000 1.006 171 L CA -0.903 54.024 54.840 0.144 0.000 0.832 171 L CB 1.585 43.751 42.059 0.178 0.000 1.421 171 L HN 0.623 nan 8.230 nan 0.000 0.410 172 I N -1.215 119.421 120.570 0.110 0.000 3.322 172 I HA 0.335 4.502 4.170 -0.005 0.000 0.296 172 I C -0.112 176.059 176.117 0.090 0.000 1.101 172 I CA -0.386 60.969 61.300 0.092 0.000 1.166 172 I CB 0.301 38.364 38.000 0.104 0.000 1.475 172 I HN 0.590 nan 8.210 nan 0.000 0.665 173 D N 0.889 121.330 120.400 0.069 0.000 2.301 173 D HA -0.005 4.632 4.640 -0.005 0.000 0.206 173 D C 1.970 178.309 176.300 0.066 0.000 0.979 173 D CA 1.053 55.087 54.000 0.057 0.000 0.874 173 D CB 0.030 40.840 40.800 0.017 0.000 0.968 173 D HN 0.812 nan 8.370 nan 0.000 0.510 174 C N 0.757 120.096 119.300 0.065 0.000 2.511 174 C HA 0.454 4.911 4.460 -0.005 0.000 0.277 174 C C 2.600 177.646 174.990 0.092 0.000 1.451 174 C CA -0.226 58.820 59.018 0.046 0.000 1.735 174 C CB -1.080 26.697 27.740 0.062 0.000 1.704 174 C HN 0.161 nan 8.230 nan 0.000 0.571 175 A N 1.564 124.440 122.820 0.093 0.000 1.848 175 A HA -0.333 3.984 4.320 -0.005 0.000 0.217 175 A C 2.275 179.754 177.584 -0.174 0.000 1.220 175 A CA 2.651 54.672 52.037 -0.026 0.000 0.645 175 A CB -1.348 17.682 19.000 0.050 0.000 0.842 175 A HN 0.633 nan 8.150 nan 0.000 0.451 176 Q N -1.952 117.818 119.800 -0.050 0.000 2.118 176 Q HA -0.278 4.059 4.340 -0.005 0.000 0.211 176 Q C 1.870 177.896 176.000 0.044 0.000 0.998 176 Q CA 2.792 58.610 55.803 0.026 0.000 0.872 176 Q CB -0.556 28.360 28.738 0.296 0.000 0.925 176 Q HN 0.755 nan 8.270 nan 0.000 0.414 177 Y N -0.511 119.733 120.300 -0.092 0.000 2.060 177 Y HA -0.224 4.323 4.550 -0.005 0.000 0.276 177 Y C 1.724 177.532 175.900 -0.152 0.000 1.127 177 Y CA 1.931 59.940 58.100 -0.153 0.000 1.104 177 Y CB -0.806 37.482 38.460 -0.287 0.000 0.983 177 Y HN 0.198 nan 8.280 nan 0.000 0.483 178 F N 0.239 120.058 119.950 -0.219 0.000 2.095 178 F HA -0.259 4.266 4.527 -0.003 0.000 0.298 178 F C 2.425 177.988 175.800 -0.394 0.000 1.104 178 F CA 1.576 59.363 58.000 -0.355 0.000 1.232 178 F CB -1.253 37.636 39.000 -0.184 0.000 0.987 178 F HN 0.076 nan 8.300 nan 0.000 0.475 179 L N -0.447 120.603 121.223 -0.287 0.000 2.127 179 L HA -0.246 4.091 4.340 -0.005 0.000 0.211 179 L C 1.639 178.318 176.870 -0.318 0.000 1.089 179 L CA 1.271 55.762 54.840 -0.583 0.000 0.757 179 L CB -0.655 40.505 42.059 -1.499 0.000 0.899 179 L HN 0.067 nan 8.230 nan 0.000 0.434 180 D N 0.474 120.797 120.400 -0.129 0.000 2.378 180 D HA -0.067 4.570 4.640 -0.005 0.000 0.227 180 D C 1.011 177.285 176.300 -0.044 0.000 1.012 180 D CA 0.744 54.790 54.000 0.075 0.000 0.905 180 D CB 0.115 40.983 40.800 0.113 0.000 0.895 180 D HN 0.499 nan 8.370 nan 0.000 0.532 181 K N 0.381 120.696 120.400 -0.141 0.000 3.278 181 K HA 0.153 4.470 4.320 -0.005 0.000 0.200 181 K C 0.695 177.179 176.600 -0.194 0.000 1.107 181 K CA -0.286 55.900 56.287 -0.169 0.000 0.923 181 K CB 0.292 32.648 32.500 -0.239 0.000 0.787 181 K HN -0.193 nan 8.250 nan 0.000 0.481 182 I N 1.527 122.014 120.570 -0.137 0.000 2.226 182 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 182 I C 1.448 177.457 176.117 -0.179 0.000 1.100 182 I CA 1.274 62.501 61.300 -0.122 0.000 1.374 182 I CB -0.680 37.289 38.000 -0.052 0.000 1.057 182 I HN 0.386 nan 8.210 nan 0.000 0.413 183 D N 1.257 121.569 120.400 -0.148 0.000 2.116 183 D HA -0.150 4.487 4.640 -0.005 0.000 0.193 183 D C 2.312 178.473 176.300 -0.232 0.000 0.998 183 D CA 1.347 55.249 54.000 -0.163 0.000 0.836 183 D CB -0.175 40.565 40.800 -0.100 0.000 0.951 183 D HN 0.251 nan 8.370 nan 0.000 0.449 184 V N 1.206 120.965 119.914 -0.258 0.000 2.548 184 V HA -0.146 3.971 4.120 -0.005 0.000 0.249 184 V C 2.475 178.155 176.094 -0.691 0.000 1.055 184 V CA 0.887 63.002 62.300 -0.309 0.000 1.065 184 V CB -0.296 31.392 31.823 -0.224 0.000 0.681 184 V HN 0.160 nan 8.190 nan 0.000 0.462 185 I N 0.897 120.948 120.570 -0.865 0.000 2.400 185 I HA -0.164 4.003 4.170 -0.005 0.000 0.248 185 I C 2.583 178.270 176.117 -0.716 0.000 1.109 185 I CA 1.284 61.806 61.300 -1.297 0.000 1.425 185 I CB -0.467 37.096 38.000 -0.729 0.000 1.094 185 I HN 0.352 nan 8.210 nan 0.000 0.425 186 K N 0.650 120.630 120.400 -0.700 0.000 2.211 186 K HA -0.148 4.169 4.320 -0.005 0.000 0.204 186 K C 0.777 177.045 176.600 -0.554 0.000 1.047 186 K CA 0.737 56.379 56.287 -1.076 0.000 0.935 186 K CB -0.376 31.396 32.500 -1.213 0.000 0.728 186 K HN 0.224 nan 8.250 nan 0.000 0.452 187 Q N 1.542 121.152 119.800 -0.317 0.000 2.469 187 Q HA -0.074 4.263 4.340 -0.005 0.000 0.279 187 Q C 0.542 176.508 176.000 -0.058 0.000 1.097 187 Q CA 0.647 56.366 55.803 -0.140 0.000 0.951 187 Q CB 0.349 29.055 28.738 -0.052 0.000 1.297 187 Q HN 0.324 nan 8.270 nan 0.000 0.465 188 D N 0.284 120.664 120.400 -0.033 0.000 2.348 188 D HA -0.081 4.556 4.640 -0.005 0.000 0.211 188 D C 0.738 177.046 176.300 0.013 0.000 0.998 188 D CA 0.575 54.571 54.000 -0.006 0.000 0.873 188 D CB 0.284 41.078 40.800 -0.011 0.000 0.925 188 D HN 0.599 nan 8.370 nan 0.000 0.524 189 D N -0.457 119.956 120.400 0.022 0.000 2.398 189 D HA -0.133 4.504 4.640 -0.005 0.000 0.210 189 D C 0.425 176.755 176.300 0.049 0.000 1.094 189 D CA -0.577 53.435 54.000 0.020 0.000 0.839 189 D CB -0.492 40.315 40.800 0.011 0.000 0.963 189 D HN 0.005 nan 8.370 nan 0.000 0.506 190 Y N 2.443 122.707 120.300 -0.061 0.000 2.770 190 Y HA 0.199 4.745 4.550 -0.006 0.000 0.342 190 Y C -0.710 175.167 175.900 -0.039 0.000 1.221 190 Y CA -0.493 57.571 58.100 -0.059 0.000 1.560 190 Y CB 0.284 38.691 38.460 -0.088 0.000 1.213 190 Y HN -0.119 nan 8.280 nan 0.000 0.525 191 V N 10.067 129.741 119.914 -0.401 0.000 2.409 191 V HA 0.518 4.635 4.120 -0.005 0.000 0.291 191 V C -2.495 173.262 176.094 -0.562 0.000 1.020 191 V CA -2.628 59.416 62.300 -0.427 0.000 0.848 191 V CB 1.341 33.056 31.823 -0.180 0.000 0.990 191 V HN 0.720 nan 8.190 nan 0.000 0.430 192 P HA 0.175 nan 4.420 nan 0.000 0.263 192 P C 0.110 177.336 177.300 -0.123 0.000 1.195 192 P CA 0.322 63.215 63.100 -0.345 0.000 0.762 192 P CB 0.502 32.080 31.700 -0.204 0.000 0.799 193 S N 2.174 117.867 115.700 -0.012 0.000 2.502 193 S HA 0.102 4.569 4.470 -0.005 0.000 0.251 193 S C 0.967 175.571 174.600 0.006 0.000 1.254 193 S CA 0.006 58.213 58.200 0.011 0.000 0.989 193 S CB 0.162 63.398 63.200 0.059 0.000 1.015 193 S HN 0.365 nan 8.310 nan 0.000 0.529 194 D N -0.065 120.336 120.400 0.001 0.000 2.162 194 D HA -0.029 4.608 4.640 -0.005 0.000 0.205 194 D C 2.092 178.379 176.300 -0.021 0.000 0.964 194 D CA 1.131 55.118 54.000 -0.020 0.000 0.847 194 D CB -0.402 40.375 40.800 -0.037 0.000 0.988 194 D HN 0.649 nan 8.370 nan 0.000 0.480 195 Q N 1.120 120.914 119.800 -0.011 0.000 2.079 195 Q HA -0.137 4.200 4.340 -0.005 0.000 0.200 195 Q C 1.344 177.329 176.000 -0.025 0.000 0.974 195 Q CA 1.438 57.205 55.803 -0.060 0.000 0.840 195 Q CB 0.041 28.733 28.738 -0.076 0.000 0.898 195 Q HN 0.045 nan 8.270 nan 0.000 0.430 196 D N -0.041 120.439 120.400 0.133 0.000 2.221 196 D HA -0.148 4.489 4.640 -0.005 0.000 0.204 196 D C 1.313 177.733 176.300 0.200 0.000 0.982 196 D CA 0.938 55.102 54.000 0.273 0.000 0.857 196 D CB 0.088 41.099 40.800 0.352 0.000 0.934 196 D HN 0.365 nan 8.370 nan 0.000 0.475 197 L N -0.114 121.158 121.223 0.082 0.000 2.592 197 L HA 0.122 4.459 4.340 -0.005 0.000 0.227 197 L C 1.714 178.584 176.870 0.000 0.000 1.127 197 L CA 0.090 54.958 54.840 0.047 0.000 0.884 197 L CB 0.294 42.352 42.059 -0.000 0.000 1.065 197 L HN -0.056 nan 8.230 nan 0.000 0.457 198 L N -1.391 119.809 121.223 -0.038 0.000 2.693 198 L HA 0.166 4.503 4.340 -0.005 0.000 0.235 198 L C 2.003 178.808 176.870 -0.109 0.000 1.127 198 L CA -0.144 54.646 54.840 -0.084 0.000 0.914 198 L CB 0.093 42.082 42.059 -0.116 0.000 1.193 198 L HN 0.120 nan 8.230 nan 0.000 0.502 199 R N 0.006 120.439 120.500 -0.111 0.000 2.279 199 R HA 0.144 4.481 4.340 -0.005 0.000 0.195 199 R C 0.768 177.073 176.300 0.007 0.000 0.905 199 R CA 0.091 56.082 56.100 -0.182 0.000 1.044 199 R CB -0.106 29.923 30.300 -0.452 0.000 1.056 199 R HN 0.320 nan 8.270 nan 0.000 0.535 200 C N 3.982 123.389 119.300 0.177 0.000 2.648 200 C HA 0.296 4.753 4.460 -0.005 0.000 0.406 200 C C 0.748 175.836 174.990 0.163 0.000 1.406 200 C CA -0.794 58.428 59.018 0.339 0.000 1.610 200 C CB -0.411 27.501 27.740 0.286 0.000 2.451 200 C HN 0.150 nan 8.230 nan 0.000 0.608 201 R N 4.314 124.916 120.500 0.170 0.000 2.312 201 R HA 0.745 5.082 4.340 -0.005 0.000 0.311 201 R C -1.371 174.972 176.300 0.072 0.000 1.004 201 R CA -0.231 55.925 56.100 0.093 0.000 0.902 201 R CB 1.513 31.869 30.300 0.094 0.000 1.073 201 R HN 0.777 nan 8.270 nan 0.000 0.457 202 V N 5.527 125.466 119.914 0.041 0.000 2.851 202 V HA 0.303 4.420 4.120 -0.005 0.000 0.307 202 V C -0.171 175.939 176.094 0.027 0.000 1.129 202 V CA -0.891 61.427 62.300 0.031 0.000 0.932 202 V CB 2.452 34.280 31.823 0.008 0.000 1.024 202 V HN 0.693 nan 8.190 nan 0.000 0.426 203 L N 3.126 124.374 121.223 0.041 0.000 2.367 203 L HA 0.388 4.725 4.340 -0.005 0.000 0.275 203 L C 0.288 177.199 176.870 0.067 0.000 1.129 203 L CA 0.273 55.147 54.840 0.057 0.000 0.839 203 L CB 1.309 43.407 42.059 0.066 0.000 1.133 203 L HN 0.745 nan 8.230 nan 0.000 0.453 204 T N 2.613 117.222 114.554 0.093 0.000 2.743 204 T HA 0.209 4.556 4.350 -0.005 0.000 0.293 204 T C 0.053 174.893 174.700 0.233 0.000 0.945 204 T CA -0.453 61.744 62.100 0.162 0.000 1.030 204 T CB 0.636 69.608 68.868 0.173 0.000 0.912 204 T HN 0.685 nan 8.240 nan 0.000 0.483 205 S N 2.382 118.265 115.700 0.305 0.000 2.475 205 S HA 0.748 5.215 4.470 -0.005 0.000 0.249 205 S C 0.591 175.301 174.600 0.183 0.000 1.298 205 S CA -0.334 57.998 58.200 0.220 0.000 1.125 205 S CB 0.497 63.796 63.200 0.165 0.000 1.054 205 S HN 1.230 nan 8.310 nan 0.000 0.484 206 G N 2.160 111.023 108.800 0.104 0.000 2.297 206 G HA2 0.054 4.011 3.960 -0.005 0.000 0.209 206 G HA3 0.054 4.011 3.960 -0.005 0.000 0.209 206 G C -1.411 173.389 174.900 -0.168 0.000 1.267 206 G CA -0.647 44.389 45.100 -0.106 0.000 1.127 206 G HN 0.747 nan 8.290 nan 0.000 0.498 207 I N 0.095 120.387 120.570 -0.464 0.000 2.582 207 I HA 0.655 4.822 4.170 -0.005 0.000 0.292 207 I C -1.170 174.626 176.117 -0.535 0.000 1.066 207 I CA -0.635 60.511 61.300 -0.257 0.000 1.053 207 I CB 2.072 40.035 38.000 -0.061 0.000 1.241 207 I HN 0.355 nan 8.210 nan 0.000 0.421 208 F N 2.762 122.797 119.950 0.142 0.000 2.547 208 F HA 0.373 4.897 4.527 -0.005 0.000 0.316 208 F C 0.068 175.913 175.800 0.074 0.000 1.121 208 F CA -0.774 57.285 58.000 0.097 0.000 0.911 208 F CB 1.704 40.730 39.000 0.042 0.000 1.179 208 F HN 0.372 nan 8.300 nan 0.000 0.443 209 E N 1.884 122.182 120.200 0.163 0.000 2.081 209 E HA 0.348 4.695 4.350 -0.005 0.000 0.281 209 E C -1.069 175.455 176.600 -0.126 0.000 0.986 209 E CA -0.371 55.943 56.400 -0.143 0.000 0.796 209 E CB 0.874 30.504 29.700 -0.117 0.000 1.085 209 E HN 0.610 nan 8.360 nan 0.000 0.398 210 T N 5.915 120.383 114.554 -0.143 0.000 2.762 210 T HA 0.203 4.550 4.350 -0.005 0.000 0.303 210 T C -0.463 174.297 174.700 0.100 0.000 0.977 210 T CA -0.660 61.443 62.100 0.005 0.000 0.961 210 T CB 0.493 69.386 68.868 0.043 0.000 0.944 210 T HN 0.354 nan 8.240 nan 0.000 0.481 211 K N 4.506 124.955 120.400 0.081 0.000 2.183 211 K HA 0.361 4.678 4.320 -0.005 0.000 0.272 211 K C -0.308 176.455 176.600 0.270 0.000 1.113 211 K CA -0.448 55.937 56.287 0.163 0.000 0.949 211 K CB -0.129 32.403 32.500 0.052 0.000 1.365 211 K HN 0.573 nan 8.250 nan 0.000 0.420 212 F N -0.481 119.566 119.950 0.160 0.000 2.541 212 F HA 0.539 5.063 4.527 -0.005 0.000 0.331 212 F C -0.409 175.498 175.800 0.179 0.000 1.057 212 F CA -1.328 56.753 58.000 0.135 0.000 0.975 212 F CB 1.228 40.288 39.000 0.100 0.000 1.246 212 F HN 0.234 nan 8.300 nan 0.000 0.484 213 Q N 1.359 121.304 119.800 0.242 0.000 2.375 213 Q HA 0.755 5.092 4.340 -0.005 0.000 0.271 213 Q C -2.140 173.926 176.000 0.111 0.000 1.074 213 Q CA -0.990 54.890 55.803 0.128 0.000 0.808 213 Q CB 2.682 31.474 28.738 0.089 0.000 1.327 213 Q HN 0.784 nan 8.270 nan 0.000 0.441 214 V N 2.892 122.868 119.914 0.103 0.000 2.623 214 V HA 0.233 4.350 4.120 -0.005 0.000 0.304 214 V C -0.852 175.285 176.094 0.071 0.000 1.054 214 V CA -0.776 61.494 62.300 -0.049 0.000 0.882 214 V CB 1.842 33.520 31.823 -0.241 0.000 1.002 214 V HN 0.987 nan 8.190 nan 0.000 0.424 215 D N 3.188 123.609 120.400 0.034 0.000 2.701 215 D HA -0.205 4.432 4.640 -0.005 0.000 0.235 215 D C 0.784 177.113 176.300 0.049 0.000 1.155 215 D CA 1.383 55.412 54.000 0.049 0.000 0.649 215 D CB -0.754 40.078 40.800 0.052 0.000 1.050 215 D HN 0.976 nan 8.370 nan 0.000 0.425 216 K N -3.092 117.333 120.400 0.042 0.000 3.160 216 K HA -0.210 4.107 4.320 -0.005 0.000 0.280 216 K C -0.621 175.981 176.600 0.003 0.000 1.154 216 K CA 0.832 57.132 56.287 0.022 0.000 0.822 216 K CB -1.312 31.197 32.500 0.015 0.000 1.239 216 K HN 0.247 nan 8.250 nan 0.000 0.489 217 V N 1.113 121.042 119.914 0.025 0.000 2.524 217 V HA 0.204 4.321 4.120 -0.005 0.000 0.297 217 V C 0.180 176.232 176.094 -0.070 0.000 1.035 217 V CA -1.043 61.231 62.300 -0.042 0.000 0.867 217 V CB 1.737 33.573 31.823 0.020 0.000 1.004 217 V HN 0.202 nan 8.190 nan 0.000 0.426 218 N N 2.776 121.327 118.700 -0.249 0.000 2.518 218 N HA 0.431 5.168 4.740 -0.005 0.000 0.266 218 N C -1.239 173.896 175.510 -0.624 0.000 1.196 218 N CA 0.389 53.246 53.050 -0.323 0.000 0.947 218 N CB 0.899 39.167 38.487 -0.364 0.000 1.098 218 N HN 0.436 nan 8.380 nan 0.000 0.450 219 F N 0.390 119.980 119.950 -0.600 0.000 2.576 219 F HA 0.324 4.848 4.527 -0.004 0.000 0.313 219 F C 0.121 175.562 175.800 -0.597 0.000 1.078 219 F CA -0.597 57.000 58.000 -0.672 0.000 0.921 219 F CB 1.523 39.875 39.000 -1.081 0.000 1.232 219 F HN 0.381 nan 8.300 nan 0.000 0.459 220 H N 2.679 121.664 119.070 -0.141 0.000 2.970 220 H HA 0.386 4.938 4.556 -0.005 0.000 0.315 220 H C -0.891 174.347 175.328 -0.149 0.000 0.992 220 H CA -0.934 55.009 56.048 -0.174 0.000 1.363 220 H CB 1.902 31.585 29.762 -0.132 0.000 1.532 220 H HN 0.490 nan 8.280 nan 0.000 0.514 221 M N 3.099 122.709 119.600 0.016 0.000 2.249 221 M HA 0.316 4.793 4.480 -0.005 0.000 0.351 221 M C -1.538 174.551 176.300 -0.351 0.000 1.180 221 M CA -0.106 55.210 55.300 0.027 0.000 1.127 221 M CB 0.324 33.030 32.600 0.178 0.000 1.546 221 M HN 0.400 nan 8.290 nan 0.000 0.461 222 F N 2.644 122.668 119.950 0.123 0.000 2.716 222 F HA 0.295 4.819 4.527 -0.005 0.000 0.354 222 F C -0.624 175.198 175.800 0.037 0.000 1.168 222 F CA -1.235 56.814 58.000 0.081 0.000 1.045 222 F CB 1.033 40.073 39.000 0.066 0.000 1.311 222 F HN 0.481 nan 8.300 nan 0.000 0.477 223 D N 2.661 123.190 120.400 0.215 0.000 2.255 223 D HA 0.629 5.266 4.640 -0.005 0.000 0.249 223 D C -0.951 175.462 176.300 0.187 0.000 1.078 223 D CA -0.181 53.901 54.000 0.136 0.000 0.896 223 D CB 1.439 42.303 40.800 0.107 0.000 1.194 223 D HN 0.285 nan 8.370 nan 0.000 0.429 224 V N 0.276 120.250 119.914 0.099 0.000 3.078 224 V HA 0.806 4.923 4.120 -0.005 0.000 0.311 224 V C 0.566 176.785 176.094 0.208 0.000 1.138 224 V CA -0.977 61.405 62.300 0.135 0.000 1.007 224 V CB 1.355 33.174 31.823 -0.006 0.000 1.045 224 V HN 0.646 nan 8.190 nan 0.000 0.432 225 G N 1.316 110.282 108.800 0.277 0.000 2.138 225 G HA2 0.347 4.304 3.960 -0.005 0.000 0.256 225 G HA3 0.347 4.304 3.960 -0.005 0.000 0.256 225 G C 0.991 176.095 174.900 0.340 0.000 1.141 225 G CA 0.316 45.575 45.100 0.264 0.000 0.967 225 G HN 1.686 nan 8.290 nan 0.000 0.435 226 G N 1.962 110.906 108.800 0.239 0.000 2.572 226 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.216 226 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.216 226 G C 0.950 175.993 174.900 0.240 0.000 1.133 226 G CA -0.013 45.239 45.100 0.253 0.000 0.791 226 G HN 0.664 nan 8.290 nan 0.000 0.538 227 Q N -0.367 119.539 119.800 0.177 0.000 2.584 227 Q HA 0.220 4.557 4.340 -0.005 0.000 0.218 227 Q C 1.185 177.234 176.000 0.082 0.000 1.079 227 Q CA -0.253 55.620 55.803 0.117 0.000 1.008 227 Q CB 0.745 29.536 28.738 0.090 0.000 1.267 227 Q HN 0.177 nan 8.270 nan 0.000 0.586 228 R N 0.299 120.823 120.500 0.040 0.000 2.075 228 R HA -0.094 4.243 4.340 -0.005 0.000 0.226 228 R C 1.218 177.487 176.300 -0.052 0.000 1.114 228 R CA 1.515 57.606 56.100 -0.015 0.000 0.972 228 R CB 0.013 30.315 30.300 0.003 0.000 0.869 228 R HN 0.678 nan 8.270 nan 0.000 0.437 229 D N 0.428 120.818 120.400 -0.018 0.000 2.392 229 D HA -0.102 4.535 4.640 -0.005 0.000 0.228 229 D C 1.046 177.325 176.300 -0.035 0.000 1.003 229 D CA 0.634 54.619 54.000 -0.025 0.000 0.917 229 D CB 0.094 40.894 40.800 0.000 0.000 0.890 229 D HN 0.189 nan 8.370 nan 0.000 0.532 230 E N 0.290 120.471 120.200 -0.032 0.000 2.413 230 E HA 0.106 4.453 4.350 -0.005 0.000 0.203 230 E C 1.597 178.112 176.600 -0.142 0.000 0.957 230 E CA -0.036 56.362 56.400 -0.004 0.000 0.950 230 E CB 0.048 29.822 29.700 0.123 0.000 0.957 230 E HN 0.293 nan 8.360 nan 0.000 0.497 231 R N 1.530 121.793 120.500 -0.395 0.000 2.397 231 R HA -0.101 4.236 4.340 -0.005 0.000 0.213 231 R C 1.725 177.607 176.300 -0.696 0.000 1.102 231 R CA 0.782 56.236 56.100 -1.076 0.000 1.040 231 R CB -0.422 29.252 30.300 -1.043 0.000 0.844 231 R HN 0.112 nan 8.270 nan 0.000 0.478 232 R N 0.302 120.601 120.500 -0.335 0.000 2.363 232 R HA 0.077 4.414 4.340 -0.005 0.000 0.236 232 R C 0.568 176.771 176.300 -0.161 0.000 0.966 232 R CA 0.444 56.415 56.100 -0.214 0.000 1.100 232 R CB 0.177 30.397 30.300 -0.134 0.000 1.125 232 R HN 0.056 nan 8.270 nan 0.000 0.514 233 K N -1.048 119.274 120.400 -0.130 0.000 2.521 233 K HA 0.112 4.429 4.320 -0.005 0.000 0.213 233 K C 0.378 176.990 176.600 0.020 0.000 1.223 233 K CA -0.404 55.856 56.287 -0.045 0.000 1.013 233 K CB 0.270 32.771 32.500 0.002 0.000 1.017 233 K HN 0.031 nan 8.250 nan 0.000 0.591 234 W N 2.316 123.432 121.300 -0.307 0.000 2.332 234 W HA -0.119 4.538 4.660 -0.005 0.000 0.321 234 W C 1.930 177.904 176.519 -0.909 0.000 1.219 234 W CA 0.624 57.679 57.345 -0.482 0.000 1.277 234 W CB -1.091 28.110 29.460 -0.433 0.000 1.161 234 W HN 0.049 nan 8.180 nan 0.000 0.476 235 I N -0.441 119.581 120.570 -0.914 0.000 2.761 235 I HA -0.279 3.888 4.170 -0.005 0.000 0.266 235 I C 1.568 177.415 176.117 -0.449 0.000 1.239 235 I CA 1.623 62.357 61.300 -0.942 0.000 1.451 235 I CB -0.820 36.830 38.000 -0.584 0.000 1.096 235 I HN 0.144 nan 8.210 nan 0.000 0.465 236 Q N 0.041 119.647 119.800 -0.325 0.000 2.515 236 Q HA -0.012 4.325 4.340 -0.005 0.000 0.212 236 Q C 1.277 177.144 176.000 -0.220 0.000 0.970 236 Q CA 0.876 56.542 55.803 -0.228 0.000 0.941 236 Q CB 0.178 28.810 28.738 -0.176 0.000 0.998 236 Q HN 0.720 nan 8.270 nan 0.000 0.518 237 C N -1.547 117.617 119.300 -0.227 0.000 3.911 237 C HA 0.193 4.650 4.460 -0.005 0.000 0.318 237 C C 1.264 176.272 174.990 0.030 0.000 1.643 237 C CA -0.641 58.254 59.018 -0.204 0.000 1.845 237 C CB -0.325 27.187 27.740 -0.379 0.000 2.981 237 C HN 0.403 nan 8.230 nan 0.000 0.656 238 F N 2.387 122.286 119.950 -0.085 0.000 2.408 238 F HA 0.018 4.542 4.527 -0.005 0.000 0.300 238 F C 1.341 177.125 175.800 -0.026 0.000 1.090 238 F CA 0.651 58.640 58.000 -0.019 0.000 1.427 238 F CB -0.872 38.136 39.000 0.014 0.000 1.070 238 F HN 0.394 nan 8.300 nan 0.000 0.549 239 N N 1.126 119.891 118.700 0.108 0.000 2.430 239 N HA -0.044 4.693 4.740 -0.005 0.000 0.265 239 N C -0.837 174.697 175.510 0.040 0.000 1.100 239 N CA -0.115 52.961 53.050 0.042 0.000 0.961 239 N CB 0.212 38.687 38.487 -0.020 0.000 1.075 239 N HN 0.045 nan 8.380 nan 0.000 0.478 240 D N 1.514 121.944 120.400 0.050 0.000 2.904 240 D HA -0.170 4.467 4.640 -0.005 0.000 0.231 240 D C -1.005 175.340 176.300 0.075 0.000 1.185 240 D CA 0.519 54.551 54.000 0.053 0.000 0.783 240 D CB -0.505 40.318 40.800 0.039 0.000 0.961 240 D HN 0.206 nan 8.370 nan 0.000 0.409 241 V N 0.610 120.580 119.914 0.093 0.000 2.577 241 V HA 0.268 4.385 4.120 -0.005 0.000 0.303 241 V C 1.511 177.686 176.094 0.136 0.000 1.042 241 V CA 0.082 62.461 62.300 0.132 0.000 0.872 241 V CB 2.107 34.016 31.823 0.142 0.000 0.998 241 V HN 0.399 nan 8.190 nan 0.000 0.423 242 T N 5.040 119.689 114.554 0.159 0.000 2.469 242 T HA -0.059 4.288 4.350 -0.005 0.000 0.254 242 T C 0.627 175.418 174.700 0.152 0.000 1.214 242 T CA 2.265 64.456 62.100 0.151 0.000 1.202 242 T CB -0.188 68.778 68.868 0.162 0.000 0.864 242 T HN 1.467 nan 8.240 nan 0.000 0.408 243 A N -0.455 122.475 122.820 0.184 0.000 2.572 243 A HA 0.686 5.003 4.320 -0.005 0.000 0.295 243 A C -1.218 176.500 177.584 0.223 0.000 1.072 243 A CA -0.770 51.392 52.037 0.208 0.000 0.691 243 A CB 1.217 20.360 19.000 0.239 0.000 1.291 243 A HN 0.405 nan 8.150 nan 0.000 0.404 244 I N 2.371 123.076 120.570 0.225 0.000 2.297 244 I HA 0.225 4.392 4.170 -0.005 0.000 0.291 244 I C -0.519 175.757 176.117 0.266 0.000 1.033 244 I CA -0.102 61.331 61.300 0.222 0.000 1.253 244 I CB 0.761 38.878 38.000 0.196 0.000 1.396 244 I HN 0.455 nan 8.210 nan 0.000 0.476 245 I N 6.906 127.602 120.570 0.209 0.000 2.363 245 I HA 0.100 4.267 4.170 -0.005 0.000 0.292 245 I C -0.052 176.163 176.117 0.163 0.000 1.075 245 I CA -0.047 61.354 61.300 0.169 0.000 1.333 245 I CB 0.216 38.180 38.000 -0.060 0.000 1.415 245 I HN 0.399 nan 8.210 nan 0.000 0.502 246 F N 7.418 127.452 119.950 0.141 0.000 2.377 246 F HA 0.558 5.082 4.527 -0.006 0.000 0.328 246 F C -0.140 175.707 175.800 0.077 0.000 1.094 246 F CA -0.330 57.748 58.000 0.129 0.000 1.093 246 F CB 1.232 40.394 39.000 0.270 0.000 1.214 246 F HN 0.009 nan 8.300 nan 0.000 0.518 247 V N 4.725 124.372 119.914 -0.445 0.000 2.656 247 V HA 0.718 4.835 4.120 -0.005 0.000 0.307 247 V C -0.897 175.053 176.094 -0.240 0.000 1.051 247 V CA -0.810 61.357 62.300 -0.222 0.000 0.893 247 V CB 1.607 33.293 31.823 -0.229 0.000 0.999 247 V HN 0.639 nan 8.190 nan 0.000 0.426 248 V N 1.483 121.351 119.914 -0.075 0.000 3.159 248 V HA 0.845 4.962 4.120 -0.005 0.000 0.308 248 V C -0.045 176.062 176.094 0.021 0.000 1.190 248 V CA -0.776 61.518 62.300 -0.009 0.000 1.037 248 V CB 2.234 34.032 31.823 -0.042 0.000 1.060 248 V HN 1.012 nan 8.190 nan 0.000 0.437 249 A N 0.633 123.491 122.820 0.063 0.000 2.801 249 A HA 0.511 4.828 4.320 -0.005 0.000 0.344 249 A C 1.101 178.725 177.584 0.066 0.000 1.322 249 A CA -0.143 51.924 52.037 0.050 0.000 0.913 249 A CB 0.172 19.198 19.000 0.045 0.000 1.140 249 A HN 0.817 nan 8.150 nan 0.000 0.487 250 S N 0.715 116.445 115.700 0.049 0.000 2.441 250 S HA -0.221 4.246 4.470 -0.005 0.000 0.242 250 S C 2.277 176.938 174.600 0.102 0.000 1.018 250 S CA 2.101 60.325 58.200 0.040 0.000 0.988 250 S CB -0.121 63.089 63.200 0.016 0.000 0.778 250 S HN 1.037 nan 8.310 nan 0.000 0.498 251 S N 0.960 116.714 115.700 0.090 0.000 2.406 251 S HA 0.086 4.553 4.470 -0.005 0.000 0.224 251 S C 1.502 176.100 174.600 -0.003 0.000 1.030 251 S CA 0.430 58.688 58.200 0.097 0.000 0.958 251 S CB -0.431 62.776 63.200 0.011 0.000 0.811 251 S HN 0.283 nan 8.310 nan 0.000 0.489 252 S N 2.267 117.966 115.700 -0.001 0.000 2.988 252 S HA 0.038 4.505 4.470 -0.005 0.000 0.237 252 S C 0.799 175.395 174.600 -0.007 0.000 0.989 252 S CA 0.230 58.408 58.200 -0.037 0.000 1.054 252 S CB -1.016 62.199 63.200 0.026 0.000 0.818 252 S HN 0.813 nan 8.310 nan 0.000 0.526 253 Y N 1.193 121.451 120.300 -0.071 0.000 2.578 253 Y HA 0.204 4.751 4.550 -0.005 0.000 0.297 253 Y C 0.992 176.881 175.900 -0.019 0.000 1.176 253 Y CA 0.280 58.339 58.100 -0.070 0.000 1.315 253 Y CB -0.530 37.772 38.460 -0.263 0.000 1.031 253 Y HN 0.308 nan 8.280 nan 0.000 0.524 254 N N 0.603 118.960 118.700 -0.572 0.000 2.238 254 N HA 0.192 4.929 4.740 -0.005 0.000 0.235 254 N C -0.810 174.655 175.510 -0.074 0.000 1.209 254 N CA -0.107 52.593 53.050 -0.583 0.000 0.879 254 N CB -0.112 37.711 38.487 -1.106 0.000 1.136 254 N HN 0.406 nan 8.380 nan 0.000 0.517 255 M N 0.711 120.314 119.600 0.005 0.000 2.386 255 M HA 0.407 4.884 4.480 -0.005 0.000 0.293 255 M C -0.318 176.034 176.300 0.088 0.000 1.120 255 M CA -1.272 54.048 55.300 0.033 0.000 0.909 255 M CB 2.960 35.536 32.600 -0.040 0.000 1.661 255 M HN -0.096 nan 8.290 nan 0.000 0.452 256 V N 0.830 120.795 119.914 0.084 0.000 2.834 256 V HA 0.542 4.659 4.120 -0.005 0.000 0.301 256 V C 0.390 176.527 176.094 0.072 0.000 1.066 256 V CA -0.929 61.421 62.300 0.084 0.000 1.052 256 V CB 0.226 32.091 31.823 0.070 0.000 1.021 256 V HN 0.846 nan 8.190 nan 0.000 0.480 257 I N 1.046 121.662 120.570 0.077 0.000 3.246 257 I HA 0.300 4.467 4.170 -0.005 0.000 0.280 257 I C 1.626 177.782 176.117 0.065 0.000 1.239 257 I CA -0.271 61.073 61.300 0.074 0.000 1.336 257 I CB -0.050 37.998 38.000 0.081 0.000 1.383 257 I HN 0.612 nan 8.210 nan 0.000 0.617 258 R N 0.660 121.198 120.500 0.064 0.000 2.127 258 R HA -0.041 4.296 4.340 -0.005 0.000 0.217 258 R C 1.874 178.207 176.300 0.055 0.000 1.074 258 R CA 0.823 56.959 56.100 0.061 0.000 0.991 258 R CB -0.052 30.285 30.300 0.061 0.000 0.895 258 R HN 0.686 nan 8.270 nan 0.000 0.450 259 E N 0.391 120.624 120.200 0.056 0.000 2.273 259 E HA -0.202 4.145 4.350 -0.005 0.000 0.198 259 E C 0.849 177.473 176.600 0.041 0.000 1.002 259 E CA 1.699 58.127 56.400 0.047 0.000 0.828 259 E CB 0.044 29.773 29.700 0.048 0.000 0.747 259 E HN 0.521 nan 8.360 nan 0.000 0.491 260 D N -3.381 117.046 120.400 0.044 0.000 2.153 260 D HA -0.031 4.606 4.640 -0.005 0.000 0.388 260 D C -0.081 176.243 176.300 0.040 0.000 1.014 260 D CA -0.029 53.994 54.000 0.038 0.000 0.906 260 D CB -0.114 40.707 40.800 0.035 0.000 1.552 260 D HN -0.033 nan 8.370 nan 0.000 0.522 261 N N 0.759 119.487 118.700 0.047 0.000 2.815 261 N HA -0.154 4.583 4.740 -0.005 0.000 0.248 261 N C 0.006 175.542 175.510 0.043 0.000 1.110 261 N CA 1.155 54.235 53.050 0.050 0.000 0.699 261 N CB -1.241 37.277 38.487 0.051 0.000 1.040 261 N HN 0.602 nan 8.380 nan 0.000 0.555 262 Q N -2.003 117.822 119.800 0.041 0.000 1.891 262 Q HA 0.098 4.435 4.340 -0.005 0.000 0.206 262 Q C -0.670 175.349 176.000 0.032 0.000 0.710 262 Q CA 0.276 56.098 55.803 0.031 0.000 0.840 262 Q CB 0.897 29.648 28.738 0.023 0.000 1.211 262 Q HN 0.184 nan 8.270 nan 0.000 0.424 263 T N 1.449 116.030 114.554 0.046 0.000 2.767 263 T HA 0.203 4.550 4.350 -0.005 0.000 0.284 263 T C -0.249 174.500 174.700 0.081 0.000 0.973 263 T CA -0.593 61.538 62.100 0.052 0.000 0.996 263 T CB 1.090 69.992 68.868 0.057 0.000 0.927 263 T HN 0.043 nan 8.240 nan 0.000 0.456 264 N N 2.270 121.025 118.700 0.090 0.000 2.411 264 N HA -0.012 4.725 4.740 -0.005 0.000 0.261 264 N C 1.341 176.961 175.510 0.183 0.000 1.248 264 N CA 0.167 53.315 53.050 0.163 0.000 0.885 264 N CB 0.541 39.148 38.487 0.200 0.000 1.062 264 N HN 0.529 nan 8.380 nan 0.000 0.471 265 R N 2.223 122.830 120.500 0.179 0.000 2.091 265 R HA -0.188 4.149 4.340 -0.005 0.000 0.238 265 R C 1.725 178.152 176.300 0.212 0.000 1.136 265 R CA 1.200 57.399 56.100 0.165 0.000 0.959 265 R CB -0.201 30.175 30.300 0.126 0.000 0.856 265 R HN 0.529 nan 8.270 nan 0.000 0.437 266 L N 1.007 122.388 121.223 0.265 0.000 1.988 266 L HA -0.187 4.150 4.340 -0.005 0.000 0.207 266 L C 2.268 179.319 176.870 0.301 0.000 1.071 266 L CA 1.860 56.868 54.840 0.280 0.000 0.744 266 L CB -0.608 41.594 42.059 0.238 0.000 0.893 266 L HN 0.035 nan 8.230 nan 0.000 0.433 267 Q N -0.340 119.709 119.800 0.416 0.000 2.368 267 Q HA -0.256 4.081 4.340 -0.005 0.000 0.210 267 Q C 1.937 178.023 176.000 0.144 0.000 0.982 267 Q CA 1.744 57.687 55.803 0.233 0.000 0.884 267 Q CB -0.149 28.629 28.738 0.066 0.000 0.933 267 Q HN 0.690 nan 8.270 nan 0.000 0.460 268 E N -1.485 118.822 120.200 0.178 0.000 2.318 268 E HA 0.080 4.427 4.350 -0.005 0.000 0.193 268 E C 1.439 178.189 176.600 0.251 0.000 0.998 268 E CA 0.842 57.349 56.400 0.178 0.000 0.859 268 E CB -0.160 29.637 29.700 0.162 0.000 0.812 268 E HN 0.330 nan 8.360 nan 0.000 0.492 269 A N 0.498 123.493 122.820 0.290 0.000 2.021 269 A HA 0.108 4.425 4.320 -0.005 0.000 0.216 269 A C 2.057 179.917 177.584 0.459 0.000 1.163 269 A CA 0.502 52.827 52.037 0.480 0.000 0.676 269 A CB -0.378 18.950 19.000 0.546 0.000 0.818 269 A HN 0.319 nan 8.150 nan 0.000 0.453 270 L N -0.090 121.162 121.223 0.049 0.000 2.005 270 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 270 L C 2.000 178.891 176.870 0.035 0.000 1.072 270 L CA 1.184 55.849 54.840 -0.292 0.000 0.744 270 L CB -0.582 41.280 42.059 -0.329 0.000 0.895 270 L HN 0.338 nan 8.230 nan 0.000 0.433 271 N N 0.037 118.799 118.700 0.103 0.000 2.364 271 N HA -0.157 4.580 4.740 -0.005 0.000 0.183 271 N C 1.656 177.300 175.510 0.224 0.000 1.022 271 N CA 0.883 54.015 53.050 0.136 0.000 0.883 271 N CB -0.206 38.346 38.487 0.108 0.000 0.965 271 N HN 0.179 nan 8.380 nan 0.000 0.438 272 L N -0.187 121.243 121.223 0.345 0.000 2.068 272 L HA 0.105 4.442 4.340 -0.005 0.000 0.204 272 L C 1.971 179.132 176.870 0.484 0.000 1.076 272 L CA 1.114 56.244 54.840 0.483 0.000 0.753 272 L CB -1.013 41.452 42.059 0.677 0.000 0.910 272 L HN -0.020 nan 8.230 nan 0.000 0.439 273 F N 0.762 120.824 119.950 0.187 0.000 2.091 273 F HA -0.295 4.230 4.527 -0.003 0.000 0.299 273 F C 2.525 178.312 175.800 -0.021 0.000 1.103 273 F CA 2.204 59.988 58.000 -0.360 0.000 1.228 273 F CB -0.269 38.558 39.000 -0.288 0.000 0.984 273 F HN 0.073 nan 8.300 nan 0.000 0.477 274 K N -0.276 120.258 120.400 0.225 0.000 2.074 274 K HA -0.188 4.129 4.320 -0.005 0.000 0.209 274 K C 2.316 179.005 176.600 0.148 0.000 1.048 274 K CA 1.739 58.131 56.287 0.175 0.000 0.926 274 K CB -0.367 32.225 32.500 0.154 0.000 0.713 274 K HN 0.257 nan 8.250 nan 0.000 0.444 275 S N 0.806 116.611 115.700 0.175 0.000 2.356 275 S HA -0.110 4.357 4.470 -0.005 0.000 0.223 275 S C 1.880 176.590 174.600 0.182 0.000 1.032 275 S CA 0.982 59.290 58.200 0.180 0.000 1.005 275 S CB -0.106 63.233 63.200 0.231 0.000 0.867 275 S HN 0.197 nan 8.310 nan 0.000 0.449 276 I N 0.610 121.307 120.570 0.212 0.000 2.193 276 I HA -0.143 4.024 4.170 -0.005 0.000 0.240 276 I C 2.174 178.301 176.117 0.016 0.000 1.084 276 I CA 1.007 62.404 61.300 0.162 0.000 1.365 276 I CB -1.439 36.704 38.000 0.238 0.000 1.064 276 I HN 0.564 nan 8.210 nan 0.000 0.410 277 W N 2.761 123.868 121.300 -0.321 0.000 2.318 277 W HA -0.261 4.398 4.660 -0.003 0.000 0.313 277 W C 1.551 178.021 176.519 -0.083 0.000 1.221 277 W CA 1.472 58.601 57.345 -0.361 0.000 1.266 277 W CB -0.198 28.871 29.460 -0.652 0.000 1.150 277 W HN 0.231 nan 8.180 nan 0.000 0.496 278 N N 0.954 119.614 118.700 -0.067 0.000 2.322 278 N HA -0.071 4.666 4.740 -0.005 0.000 0.194 278 N C 0.166 175.592 175.510 -0.139 0.000 1.126 278 N CA 0.187 53.153 53.050 -0.140 0.000 0.845 278 N CB -0.589 37.888 38.487 -0.015 0.000 0.976 278 N HN 0.132 nan 8.380 nan 0.000 0.475 279 N N 2.080 120.716 118.700 -0.107 0.000 2.454 279 N HA -0.064 4.673 4.740 -0.005 0.000 0.254 279 N C 1.268 176.634 175.510 -0.240 0.000 1.228 279 N CA 0.042 53.033 53.050 -0.099 0.000 0.900 279 N CB 0.896 39.377 38.487 -0.010 0.000 1.089 279 N HN 0.277 nan 8.380 nan 0.000 0.449 280 R N 2.558 122.822 120.500 -0.393 0.000 2.328 280 R HA -0.027 4.310 4.340 -0.005 0.000 0.207 280 R C 0.486 176.391 176.300 -0.658 0.000 1.056 280 R CA 0.941 56.670 56.100 -0.619 0.000 1.016 280 R CB 0.029 29.779 30.300 -0.916 0.000 0.872 280 R HN 0.622 nan 8.270 nan 0.000 0.471 281 W N 0.310 121.551 121.300 -0.098 0.000 2.870 281 W HA 0.330 4.987 4.660 -0.005 0.000 0.358 281 W C 0.344 176.731 176.519 -0.220 0.000 1.043 281 W CA -0.393 56.892 57.345 -0.100 0.000 1.692 281 W CB 0.527 30.010 29.460 0.037 0.000 1.100 281 W HN 0.025 nan 8.180 nan 0.000 0.557 282 L N -0.219 120.912 121.223 -0.153 0.000 3.229 282 L HA 0.303 4.640 4.340 -0.005 0.000 0.286 282 L C 1.727 178.368 176.870 -0.383 0.000 1.239 282 L CA -0.128 54.564 54.840 -0.246 0.000 1.035 282 L CB -0.010 41.859 42.059 -0.317 0.000 1.408 282 L HN -0.270 nan 8.230 nan 0.000 0.593 283 R N -0.328 119.879 120.500 -0.488 0.000 2.339 283 R HA -0.034 4.303 4.340 -0.005 0.000 0.199 283 R C 1.833 177.467 176.300 -1.110 0.000 1.018 283 R CA 1.168 56.762 56.100 -0.843 0.000 1.036 283 R CB 0.108 30.092 30.300 -0.527 0.000 0.899 283 R HN 0.154 nan 8.270 nan 0.000 0.473 284 T N -0.777 113.375 114.554 -0.670 0.000 2.959 284 T HA 0.281 4.628 4.350 -0.005 0.000 0.254 284 T C 0.402 174.970 174.700 -0.219 0.000 1.003 284 T CA -0.249 61.592 62.100 -0.433 0.000 0.950 284 T CB 0.451 69.186 68.868 -0.223 0.000 1.090 284 T HN -0.064 nan 8.240 nan 0.000 0.503 285 I N 2.953 123.438 120.570 -0.141 0.000 2.352 285 I HA 0.274 4.441 4.170 -0.005 0.000 0.290 285 I C 0.061 176.296 176.117 0.197 0.000 1.036 285 I CA -0.465 60.859 61.300 0.040 0.000 1.336 285 I CB 1.455 39.464 38.000 0.015 0.000 1.407 285 I HN 0.083 nan 8.210 nan 0.000 0.497 286 S N 6.049 121.877 115.700 0.213 0.000 2.505 286 S HA 0.228 4.695 4.470 -0.005 0.000 0.276 286 S C 0.003 174.777 174.600 0.290 0.000 1.274 286 S CA -0.813 57.551 58.200 0.273 0.000 1.053 286 S CB 0.844 64.260 63.200 0.360 0.000 0.919 286 S HN 0.470 nan 8.310 nan 0.000 0.490 287 V N 2.605 122.690 119.914 0.285 0.000 2.439 287 V HA 0.576 4.693 4.120 -0.005 0.000 0.282 287 V C -0.037 176.241 176.094 0.308 0.000 1.039 287 V CA -0.711 61.751 62.300 0.270 0.000 0.913 287 V CB 0.948 32.874 31.823 0.171 0.000 0.983 287 V HN 0.858 nan 8.190 nan 0.000 0.460 288 I N 5.755 126.560 120.570 0.392 0.000 2.523 288 I HA 0.396 4.563 4.170 -0.005 0.000 0.281 288 I C -0.068 176.353 176.117 0.506 0.000 1.126 288 I CA -0.943 60.635 61.300 0.464 0.000 1.187 288 I CB 0.739 39.062 38.000 0.537 0.000 1.478 288 I HN 0.837 nan 8.210 nan 0.000 0.522 289 L N 6.325 127.767 121.223 0.364 0.000 2.593 289 L HA 0.103 4.440 4.340 -0.005 0.000 0.287 289 L C -1.355 175.675 176.870 0.267 0.000 1.243 289 L CA 1.286 56.295 54.840 0.282 0.000 0.890 289 L CB 0.080 42.087 42.059 -0.088 0.000 1.134 289 L HN 0.422 nan 8.230 nan 0.000 0.502 290 F N 5.957 125.896 119.950 -0.019 0.000 2.443 290 F HA 0.368 4.894 4.527 -0.002 0.000 0.369 290 F C -0.322 175.396 175.800 -0.135 0.000 1.090 290 F CA -0.606 57.370 58.000 -0.040 0.000 1.129 290 F CB 0.730 39.727 39.000 -0.005 0.000 1.367 290 F HN 0.280 nan 8.300 nan 0.000 0.465 291 L N 3.684 124.826 121.223 -0.135 0.000 2.451 291 L HA 0.109 4.446 4.340 -0.005 0.000 0.272 291 L C 0.633 177.503 176.870 0.000 0.000 1.258 291 L CA -0.091 54.671 54.840 -0.130 0.000 1.132 291 L CB -0.831 41.120 42.059 -0.180 0.000 1.361 291 L HN 0.460 nan 8.230 nan 0.000 0.438 292 N N 2.596 121.320 118.700 0.040 0.000 2.327 292 N HA 0.121 4.858 4.740 -0.005 0.000 0.257 292 N C 0.026 175.555 175.510 0.032 0.000 1.281 292 N CA -0.335 52.753 53.050 0.062 0.000 0.942 292 N CB 0.481 39.015 38.487 0.078 0.000 1.199 292 N HN 0.320 nan 8.380 nan 0.000 0.532 293 K N -0.275 120.136 120.400 0.019 0.000 3.257 293 K HA -0.201 4.116 4.320 -0.005 0.000 0.270 293 K C 0.146 176.746 176.600 0.000 0.000 0.984 293 K CA 0.156 56.443 56.287 0.001 0.000 0.739 293 K CB -0.646 31.854 32.500 0.000 0.000 1.351 293 K HN 0.505 nan 8.250 nan 0.000 0.463 294 Q N 0.514 120.312 119.800 -0.003 0.000 2.230 294 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 294 Q C 1.525 177.499 176.000 -0.042 0.000 0.963 294 Q CA 1.834 57.623 55.803 -0.024 0.000 0.866 294 Q CB 0.094 28.812 28.738 -0.034 0.000 0.931 294 Q HN 0.657 nan 8.270 nan 0.000 0.452 295 D N 0.047 120.426 120.400 -0.035 0.000 2.103 295 D HA -0.150 4.487 4.640 -0.005 0.000 0.199 295 D C 2.079 178.366 176.300 -0.021 0.000 0.978 295 D CA 0.634 54.614 54.000 -0.034 0.000 0.829 295 D CB -0.524 40.255 40.800 -0.035 0.000 0.981 295 D HN 0.224 nan 8.370 nan 0.000 0.464 296 L N 0.130 121.343 121.223 -0.016 0.000 2.017 296 L HA -0.161 4.176 4.340 -0.005 0.000 0.208 296 L C 2.750 179.622 176.870 0.003 0.000 1.073 296 L CA 0.630 55.464 54.840 -0.010 0.000 0.745 296 L CB -0.597 41.452 42.059 -0.016 0.000 0.894 296 L HN 0.038 nan 8.230 nan 0.000 0.432 297 L N 0.454 121.686 121.223 0.015 0.000 1.997 297 L HA -0.278 4.059 4.340 -0.005 0.000 0.216 297 L C 2.637 179.526 176.870 0.033 0.000 1.074 297 L CA 2.252 57.123 54.840 0.050 0.000 0.763 297 L CB -0.910 41.157 42.059 0.012 0.000 0.890 297 L HN 0.193 nan 8.230 nan 0.000 0.434 298 A N -0.794 122.020 122.820 -0.010 0.000 1.849 298 A HA -0.342 3.975 4.320 -0.005 0.000 0.217 298 A C 2.290 179.877 177.584 0.006 0.000 1.202 298 A CA 2.206 54.233 52.037 -0.017 0.000 0.629 298 A CB -1.149 17.830 19.000 -0.035 0.000 0.834 298 A HN 0.661 nan 8.150 nan 0.000 0.447 299 E N -0.439 119.764 120.200 0.005 0.000 2.048 299 E HA -0.289 4.058 4.350 -0.005 0.000 0.202 299 E C 2.127 178.737 176.600 0.017 0.000 1.021 299 E CA 1.985 58.391 56.400 0.010 0.000 0.825 299 E CB -0.166 29.539 29.700 0.008 0.000 0.756 299 E HN 0.617 nan 8.360 nan 0.000 0.454 300 K N -0.161 120.252 120.400 0.021 0.000 2.074 300 K HA -0.178 4.139 4.320 -0.005 0.000 0.209 300 K C 2.126 178.777 176.600 0.086 0.000 1.048 300 K CA 1.483 57.789 56.287 0.032 0.000 0.926 300 K CB -0.105 32.406 32.500 0.019 0.000 0.713 300 K HN 0.038 nan 8.250 nan 0.000 0.444 301 V N 1.693 121.659 119.914 0.087 0.000 2.216 301 V HA -0.273 3.844 4.120 -0.005 0.000 0.242 301 V C 2.243 178.370 176.094 0.054 0.000 1.042 301 V CA 1.740 64.080 62.300 0.065 0.000 0.991 301 V CB -0.542 31.290 31.823 0.015 0.000 0.633 301 V HN 0.222 nan 8.190 nan 0.000 0.449 302 L N 0.471 121.714 121.223 0.034 0.000 1.991 302 L HA -0.284 4.053 4.340 -0.005 0.000 0.221 302 L C 2.737 179.625 176.870 0.031 0.000 1.079 302 L CA 2.234 57.091 54.840 0.028 0.000 0.778 302 L CB -1.111 40.957 42.059 0.015 0.000 0.893 302 L HN 0.387 nan 8.230 nan 0.000 0.437 303 A N -0.550 122.287 122.820 0.028 0.000 1.917 303 A HA -0.125 4.192 4.320 -0.005 0.000 0.219 303 A C 2.105 179.709 177.584 0.033 0.000 1.182 303 A CA 2.183 54.235 52.037 0.025 0.000 0.633 303 A CB -1.215 17.795 19.000 0.017 0.000 0.819 303 A HN 0.740 nan 8.150 nan 0.000 0.448 304 G N -1.578 107.250 108.800 0.047 0.000 2.184 304 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.264 304 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.264 304 G C 0.772 175.706 174.900 0.057 0.000 0.975 304 G CA 0.940 46.076 45.100 0.060 0.000 0.642 304 G HN 0.583 nan 8.290 nan 0.000 0.536 305 K N 0.011 120.433 120.400 0.037 0.000 2.616 305 K HA 0.244 4.561 4.320 -0.005 0.000 0.192 305 K C 0.872 177.494 176.600 0.036 0.000 1.031 305 K CA 0.924 57.229 56.287 0.030 0.000 1.004 305 K CB 0.049 32.553 32.500 0.007 0.000 0.810 305 K HN 0.355 nan 8.250 nan 0.000 0.497 306 S N 0.961 116.693 115.700 0.053 0.000 2.333 306 S HA 0.116 4.583 4.470 -0.005 0.000 0.208 306 S C -0.829 173.856 174.600 0.142 0.000 0.911 306 S CA -0.856 57.379 58.200 0.059 0.000 1.075 306 S CB 0.145 63.282 63.200 -0.106 0.000 1.293 306 S HN -0.035 nan 8.310 nan 0.000 0.396 307 K N 2.808 123.327 120.400 0.199 0.000 2.285 307 K HA 0.245 4.562 4.320 -0.005 0.000 0.255 307 K C 1.164 177.956 176.600 0.320 0.000 1.000 307 K CA -0.057 56.372 56.287 0.237 0.000 0.887 307 K CB 0.282 32.917 32.500 0.225 0.000 0.997 307 K HN 0.665 nan 8.250 nan 0.000 0.510 308 I N 0.583 121.316 120.570 0.271 0.000 3.526 308 I HA -0.115 4.052 4.170 -0.005 0.000 0.294 308 I C 1.951 178.310 176.117 0.404 0.000 1.229 308 I CA 0.212 61.601 61.300 0.148 0.000 1.408 308 I CB -0.008 37.722 38.000 -0.449 0.000 1.127 308 I HN 0.585 nan 8.210 nan 0.000 0.439 309 E N 0.785 121.256 120.200 0.450 0.000 2.511 309 E HA -0.140 4.207 4.350 -0.005 0.000 0.196 309 E C 0.416 177.195 176.600 0.297 0.000 1.066 309 E CA 0.781 57.396 56.400 0.359 0.000 0.871 309 E CB -0.169 29.637 29.700 0.176 0.000 0.863 309 E HN 0.430 nan 8.360 nan 0.000 0.520 310 D N -0.477 120.143 120.400 0.367 0.000 2.366 310 D HA 0.015 4.652 4.640 -0.005 0.000 0.205 310 D C 0.835 177.287 176.300 0.252 0.000 1.022 310 D CA 0.363 54.525 54.000 0.270 0.000 0.868 310 D CB 0.033 40.988 40.800 0.259 0.000 0.953 310 D HN 0.233 nan 8.370 nan 0.000 0.514 311 Y N -0.825 119.648 120.300 0.289 0.000 2.479 311 Y HA 0.193 4.741 4.550 -0.003 0.000 0.283 311 Y C 0.392 176.486 175.900 0.322 0.000 1.109 311 Y CA 0.284 58.588 58.100 0.340 0.000 1.239 311 Y CB 0.471 39.264 38.460 0.554 0.000 1.108 311 Y HN -0.225 nan 8.280 nan 0.000 0.548 312 F N 1.281 121.435 119.950 0.340 0.000 2.809 312 F HA 0.364 4.889 4.527 -0.003 0.000 0.369 312 F C -1.894 174.056 175.800 0.250 0.000 1.225 312 F CA -3.218 54.952 58.000 0.282 0.000 1.201 312 F CB 1.143 40.359 39.000 0.359 0.000 1.527 312 F HN -0.188 nan 8.300 nan 0.000 0.565 313 P HA -0.227 nan 4.420 nan 0.000 0.222 313 P C 0.891 178.290 177.300 0.165 0.000 1.142 313 P CA 1.440 64.647 63.100 0.178 0.000 0.788 313 P CB 0.154 31.914 31.700 0.099 0.000 0.767 314 E N -1.233 119.113 120.200 0.243 0.000 2.515 314 E HA -0.140 4.207 4.350 -0.005 0.000 0.201 314 E C 1.275 177.970 176.600 0.157 0.000 1.071 314 E CA 0.247 56.788 56.400 0.234 0.000 0.880 314 E CB -0.838 29.058 29.700 0.327 0.000 0.828 314 E HN 0.224 nan 8.360 nan 0.000 0.540 315 F N 1.461 121.292 119.950 -0.199 0.000 2.776 315 F HA 0.431 4.952 4.527 -0.010 0.000 0.300 315 F C 1.961 177.600 175.800 -0.268 0.000 1.116 315 F CA -0.170 57.410 58.000 -0.700 0.000 1.375 315 F CB 0.184 38.607 39.000 -0.961 0.000 1.109 315 F HN 0.053 nan 8.300 nan 0.000 0.585 316 A N 0.569 123.247 122.820 -0.236 0.000 1.897 316 A HA -0.038 4.279 4.320 -0.005 0.000 0.215 316 A C 2.163 179.623 177.584 -0.206 0.000 1.181 316 A CA 0.786 52.668 52.037 -0.258 0.000 0.620 316 A CB -0.368 18.571 19.000 -0.102 0.000 0.821 316 A HN 0.185 nan 8.150 nan 0.000 0.443 317 R N -1.492 118.956 120.500 -0.088 0.000 2.313 317 R HA 0.073 4.410 4.340 -0.005 0.000 0.199 317 R C -0.509 175.794 176.300 0.004 0.000 0.958 317 R CA -0.083 55.996 56.100 -0.035 0.000 1.047 317 R CB -0.648 29.664 30.300 0.019 0.000 0.955 317 R HN 0.585 nan 8.270 nan 0.000 0.481 318 Y N 1.516 121.701 120.300 -0.191 0.000 2.316 318 Y HA 0.094 4.641 4.550 -0.005 0.000 0.331 318 Y C 0.486 176.306 175.900 -0.133 0.000 1.083 318 Y CA -0.708 57.320 58.100 -0.120 0.000 1.206 318 Y CB 0.771 39.170 38.460 -0.100 0.000 1.195 318 Y HN -0.037 nan 8.280 nan 0.000 0.497 319 T N 1.492 115.628 114.554 -0.697 0.000 2.949 319 T HA 0.363 4.710 4.350 -0.005 0.000 0.287 319 T C -0.056 174.117 174.700 -0.880 0.000 1.034 319 T CA -0.898 60.850 62.100 -0.587 0.000 1.018 319 T CB 1.358 70.039 68.868 -0.311 0.000 1.135 319 T HN 0.675 nan 8.240 nan 0.000 0.532 320 T N 1.675 115.967 114.554 -0.436 0.000 2.907 320 T HA 0.468 4.815 4.350 -0.005 0.000 0.298 320 T C -2.317 172.247 174.700 -0.228 0.000 1.017 320 T CA -1.204 60.730 62.100 -0.276 0.000 1.118 320 T CB -0.356 68.444 68.868 -0.114 0.000 0.948 320 T HN 0.532 nan 8.240 nan 0.000 0.531 321 P HA 0.250 nan 4.420 nan 0.000 0.272 321 P C 0.659 177.846 177.300 -0.188 0.000 1.230 321 P CA -0.424 62.559 63.100 -0.196 0.000 0.788 321 P CB 0.600 32.099 31.700 -0.336 0.000 0.949 322 E N 1.167 121.281 120.200 -0.143 0.000 2.045 322 E HA -0.121 4.226 4.350 -0.005 0.000 0.190 322 E C 1.376 177.909 176.600 -0.111 0.000 0.968 322 E CA 1.125 57.461 56.400 -0.106 0.000 0.813 322 E CB -0.711 28.946 29.700 -0.072 0.000 0.780 322 E HN 0.639 nan 8.360 nan 0.000 0.455 323 D N 1.952 122.284 120.400 -0.114 0.000 2.271 323 D HA -0.112 4.525 4.640 -0.005 0.000 0.207 323 D C 0.597 176.835 176.300 -0.103 0.000 0.983 323 D CA 0.650 54.597 54.000 -0.088 0.000 0.878 323 D CB -0.399 40.360 40.800 -0.069 0.000 0.920 323 D HN -0.022 nan 8.370 nan 0.000 0.479 324 A N 1.023 123.698 122.820 -0.242 0.000 2.622 324 A HA 0.130 4.447 4.320 -0.005 0.000 0.235 324 A C 0.779 178.375 177.584 0.020 0.000 1.013 324 A CA 1.045 52.922 52.037 -0.266 0.000 0.765 324 A CB -0.238 18.516 19.000 -0.410 0.000 0.921 324 A HN 0.415 nan 8.150 nan 0.000 0.506 325 T N 1.637 116.312 114.554 0.201 0.000 3.378 325 T HA 0.521 4.868 4.350 -0.005 0.000 0.359 325 T C -2.638 172.159 174.700 0.162 0.000 1.815 325 T CA -1.472 60.719 62.100 0.150 0.000 1.509 325 T CB 0.359 69.312 68.868 0.140 0.000 1.049 325 T HN 0.413 nan 8.240 nan 0.000 0.705 326 P HA 0.125 nan 4.420 nan 0.000 0.259 326 P C 0.578 177.891 177.300 0.023 0.000 1.211 326 P CA 0.150 63.295 63.100 0.076 0.000 0.810 326 P CB 0.347 32.082 31.700 0.059 0.000 0.815 327 E N 4.488 124.679 120.200 -0.015 0.000 2.442 327 E HA -0.046 4.301 4.350 -0.005 0.000 0.260 327 E C -1.816 174.771 176.600 -0.021 0.000 1.148 327 E CA -1.232 55.154 56.400 -0.023 0.000 0.976 327 E CB -0.119 29.547 29.700 -0.056 0.000 0.967 327 E HN 0.251 nan 8.360 nan 0.000 0.454 328 P HA -0.086 nan 4.420 nan 0.000 0.225 328 P C -0.466 176.824 177.300 -0.017 0.000 1.054 328 P CA 1.127 64.219 63.100 -0.013 0.000 1.244 328 P CB -0.492 31.201 31.700 -0.012 0.000 1.310 329 G N 2.740 111.532 108.800 -0.014 0.000 2.387 329 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.270 329 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.270 329 G C -0.307 174.580 174.900 -0.022 0.000 0.957 329 G CA -0.324 44.767 45.100 -0.014 0.000 1.352 329 G HN 0.574 nan 8.290 nan 0.000 0.457 330 E N 2.047 122.232 120.200 -0.026 0.000 2.235 330 E HA 0.313 4.660 4.350 -0.005 0.000 0.252 330 E C -0.081 176.504 176.600 -0.024 0.000 0.886 330 E CA -0.965 55.412 56.400 -0.039 0.000 0.767 330 E CB 0.793 30.453 29.700 -0.067 0.000 1.205 330 E HN 0.295 nan 8.360 nan 0.000 0.421 331 D N 5.834 126.223 120.400 -0.017 0.000 2.703 331 D HA -0.089 4.548 4.640 -0.005 0.000 0.225 331 D C -1.176 175.126 176.300 0.005 0.000 1.119 331 D CA -0.783 53.214 54.000 -0.005 0.000 0.845 331 D CB 1.276 42.075 40.800 -0.001 0.000 1.182 331 D HN 0.386 nan 8.370 nan 0.000 0.493 332 P HA -0.146 nan 4.420 nan 0.000 0.223 332 P C 1.045 178.369 177.300 0.041 0.000 1.144 332 P CA 0.952 64.064 63.100 0.021 0.000 0.783 332 P CB 0.250 31.955 31.700 0.008 0.000 0.771 333 R N -0.378 120.145 120.500 0.038 0.000 2.090 333 R HA -0.001 4.336 4.340 -0.005 0.000 0.228 333 R C 2.311 178.654 176.300 0.073 0.000 1.110 333 R CA 1.023 57.162 56.100 0.064 0.000 0.973 333 R CB -0.768 29.562 30.300 0.050 0.000 0.869 333 R HN 0.151 nan 8.270 nan 0.000 0.440 334 V N 0.437 120.369 119.914 0.029 0.000 2.302 334 V HA -0.172 3.945 4.120 -0.005 0.000 0.243 334 V C 2.183 178.277 176.094 -0.001 0.000 1.036 334 V CA 1.947 64.243 62.300 -0.008 0.000 1.020 334 V CB -0.664 31.131 31.823 -0.047 0.000 0.657 334 V HN 0.308 nan 8.190 nan 0.000 0.453 335 T N 0.483 115.047 114.554 0.018 0.000 2.565 335 T HA -0.360 3.987 4.350 -0.005 0.000 0.265 335 T C 2.011 176.837 174.700 0.211 0.000 1.082 335 T CA 2.541 64.688 62.100 0.077 0.000 1.173 335 T CB -0.416 68.508 68.868 0.092 0.000 0.864 335 T HN 0.444 nan 8.240 nan 0.000 0.425 336 R N 1.155 121.784 120.500 0.216 0.000 2.112 336 R HA -0.177 4.160 4.340 -0.005 0.000 0.242 336 R C 2.592 179.173 176.300 0.467 0.000 1.137 336 R CA 1.900 58.208 56.100 0.346 0.000 0.944 336 R CB -0.702 29.768 30.300 0.283 0.000 0.857 336 R HN 0.399 nan 8.270 nan 0.000 0.435 337 A N 2.178 125.154 122.820 0.260 0.000 1.859 337 A HA -0.279 4.038 4.320 -0.005 0.000 0.217 337 A C 2.114 179.699 177.584 0.002 0.000 1.198 337 A CA 2.338 54.374 52.037 -0.002 0.000 0.629 337 A CB -0.727 18.186 19.000 -0.146 0.000 0.830 337 A HN 0.666 nan 8.150 nan 0.000 0.446 338 K N -2.266 118.117 120.400 -0.027 0.000 2.152 338 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 338 K C 1.781 178.468 176.600 0.146 0.000 1.048 338 K CA 1.920 58.175 56.287 -0.052 0.000 0.933 338 K CB -0.527 31.767 32.500 -0.342 0.000 0.721 338 K HN 0.446 nan 8.250 nan 0.000 0.447 339 Y N 0.099 120.559 120.300 0.266 0.000 2.337 339 Y HA -0.047 4.496 4.550 -0.012 0.000 0.293 339 Y C 2.111 178.136 175.900 0.207 0.000 1.123 339 Y CA 0.550 58.861 58.100 0.353 0.000 1.201 339 Y CB -0.367 38.313 38.460 0.367 0.000 1.011 339 Y HN 0.104 nan 8.280 nan 0.000 0.545 340 F N 0.916 120.957 119.950 0.151 0.000 2.095 340 F HA -0.250 4.272 4.527 -0.007 0.000 0.298 340 F C 1.824 177.445 175.800 -0.298 0.000 1.104 340 F CA 1.523 59.292 58.000 -0.386 0.000 1.232 340 F CB -0.825 37.866 39.000 -0.514 0.000 0.987 340 F HN -0.048 nan 8.300 nan 0.000 0.475 341 I N 0.289 120.590 120.570 -0.449 0.000 3.241 341 I HA -0.177 3.990 4.170 -0.005 0.000 0.280 341 I C 2.479 178.467 176.117 -0.215 0.000 1.320 341 I CA 0.825 61.831 61.300 -0.489 0.000 1.413 341 I CB -0.613 37.213 38.000 -0.290 0.000 1.060 341 I HN 0.243 nan 8.210 nan 0.000 0.500 342 R N 1.148 121.569 120.500 -0.133 0.000 2.087 342 R HA -0.068 4.269 4.340 -0.005 0.000 0.216 342 R C 1.470 177.702 176.300 -0.113 0.000 1.114 342 R CA 0.922 56.959 56.100 -0.105 0.000 1.002 342 R CB 0.111 30.383 30.300 -0.047 0.000 0.903 342 R HN 0.206 nan 8.270 nan 0.000 0.445 343 D N 1.140 121.476 120.400 -0.106 0.000 2.351 343 D HA -0.127 4.510 4.640 -0.005 0.000 0.216 343 D C 1.351 177.527 176.300 -0.207 0.000 0.968 343 D CA 0.750 54.686 54.000 -0.107 0.000 0.899 343 D CB 0.105 40.899 40.800 -0.010 0.000 0.907 343 D HN 0.326 nan 8.370 nan 0.000 0.514 344 E N -0.270 119.714 120.200 -0.360 0.000 2.158 344 E HA -0.045 4.302 4.350 -0.005 0.000 0.191 344 E C 1.783 178.126 176.600 -0.428 0.000 0.982 344 E CA 0.315 56.463 56.400 -0.419 0.000 0.823 344 E CB -0.233 29.103 29.700 -0.607 0.000 0.766 344 E HN 0.355 nan 8.360 nan 0.000 0.468 345 F N 0.586 120.283 119.950 -0.421 0.000 2.416 345 F HA 0.057 4.580 4.527 -0.006 0.000 0.296 345 F C 2.213 177.708 175.800 -0.507 0.000 1.099 345 F CA 0.442 58.061 58.000 -0.635 0.000 1.427 345 F CB -0.039 38.416 39.000 -0.909 0.000 1.079 345 F HN -0.074 nan 8.300 nan 0.000 0.536 346 L N -0.619 120.495 121.223 -0.182 0.000 2.179 346 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 346 L C 2.268 179.072 176.870 -0.109 0.000 1.096 346 L CA 0.918 55.667 54.840 -0.152 0.000 0.779 346 L CB -0.436 41.558 42.059 -0.109 0.000 0.922 346 L HN -0.023 nan 8.230 nan 0.000 0.443 347 R N -0.041 120.405 120.500 -0.090 0.000 2.241 347 R HA -0.087 4.250 4.340 -0.005 0.000 0.224 347 R C 2.016 178.304 176.300 -0.020 0.000 1.101 347 R CA 0.997 57.073 56.100 -0.041 0.000 0.995 347 R CB -0.183 30.096 30.300 -0.035 0.000 0.870 347 R HN 0.419 nan 8.270 nan 0.000 0.463 348 I N -0.182 120.360 120.570 -0.046 0.000 2.494 348 I HA -0.154 4.013 4.170 -0.005 0.000 0.250 348 I C 2.164 178.214 176.117 -0.111 0.000 1.112 348 I CA 0.939 62.246 61.300 0.011 0.000 1.438 348 I CB -0.149 37.920 38.000 0.114 0.000 1.111 348 I HN 0.129 nan 8.210 nan 0.000 0.431 349 S N -0.687 114.774 115.700 -0.397 0.000 2.522 349 S HA -0.046 4.421 4.470 -0.005 0.000 0.227 349 S C 1.744 176.325 174.600 -0.033 0.000 0.986 349 S CA 0.915 58.615 58.200 -0.834 0.000 0.929 349 S CB -0.432 62.125 63.200 -1.071 0.000 0.769 349 S HN 0.287 nan 8.310 nan 0.000 0.529 350 T N 2.089 116.655 114.554 0.020 0.000 2.894 350 T HA 0.310 4.657 4.350 -0.005 0.000 0.258 350 T C 2.074 176.870 174.700 0.160 0.000 1.043 350 T CA 0.862 63.017 62.100 0.091 0.000 1.141 350 T CB -0.555 68.338 68.868 0.042 0.000 0.873 350 T HN 0.595 nan 8.240 nan 0.000 0.449 351 A N 2.089 125.011 122.820 0.170 0.000 1.904 351 A HA 0.037 4.354 4.320 -0.005 0.000 0.207 351 A C 1.944 179.645 177.584 0.196 0.000 1.231 351 A CA 1.630 53.765 52.037 0.164 0.000 0.655 351 A CB -1.324 17.766 19.000 0.150 0.000 0.875 351 A HN 0.563 nan 8.150 nan 0.000 0.478 352 S N -2.572 113.270 115.700 0.238 0.000 2.549 352 S HA 0.477 4.944 4.470 -0.005 0.000 0.260 352 S C 1.355 176.057 174.600 0.170 0.000 1.217 352 S CA 0.703 58.980 58.200 0.129 0.000 1.001 352 S CB 0.511 63.717 63.200 0.011 0.000 1.059 352 S HN 2.395 nan 8.310 nan 0.000 0.537 353 G N -0.056 108.724 108.800 -0.034 0.000 3.400 353 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.209 353 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.209 353 G C 0.042 174.942 174.900 -0.001 0.000 1.411 353 G CA 0.426 45.518 45.100 -0.013 0.000 0.917 353 G HN 1.308 nan 8.290 nan 0.000 0.570 354 D N 0.131 120.566 120.400 0.057 0.000 2.697 354 D HA 0.177 4.814 4.640 -0.005 0.000 0.238 354 D C 1.770 178.076 176.300 0.009 0.000 1.152 354 D CA 2.735 56.755 54.000 0.034 0.000 0.666 354 D CB -1.340 39.448 40.800 -0.020 0.000 1.037 354 D HN 2.115 nan 8.370 nan 0.000 0.423 355 G N -0.279 108.552 108.800 0.052 0.000 2.219 355 G HA2 -0.475 3.482 3.960 -0.005 0.000 0.271 355 G HA3 -0.475 3.482 3.960 -0.005 0.000 0.271 355 G C 1.323 176.045 174.900 -0.296 0.000 0.991 355 G CA 0.989 46.055 45.100 -0.057 0.000 0.685 355 G HN 0.557 nan 8.290 nan 0.000 0.531 356 R N -0.211 120.143 120.500 -0.244 0.000 2.127 356 R HA 0.113 4.450 4.340 -0.005 0.000 0.217 356 R C 1.077 177.200 176.300 -0.295 0.000 1.074 356 R CA 1.371 57.312 56.100 -0.265 0.000 0.991 356 R CB 0.044 30.154 30.300 -0.317 0.000 0.895 356 R HN 0.913 nan 8.270 nan 0.000 0.450 357 H N -2.864 115.887 119.070 -0.531 0.000 3.038 357 H HA 0.414 4.967 4.556 -0.004 0.000 0.362 357 H C -1.493 173.620 175.328 -0.358 0.000 1.167 357 H CA -1.217 54.561 56.048 -0.450 0.000 1.197 357 H CB 1.045 30.599 29.762 -0.346 0.000 1.840 357 H HN -0.240 nan 8.280 nan 0.000 0.540 358 Y N 0.552 120.927 120.300 0.124 0.000 2.650 358 Y HA 0.503 5.051 4.550 -0.004 0.000 0.331 358 Y C -0.125 175.601 175.900 -0.290 0.000 1.082 358 Y CA -1.418 56.662 58.100 -0.033 0.000 1.171 358 Y CB 1.693 40.004 38.460 -0.247 0.000 1.326 358 Y HN 0.824 nan 8.280 nan 0.000 0.513 359 C N 1.895 121.012 119.300 -0.306 0.000 2.319 359 C HA 0.654 5.111 4.460 -0.005 0.000 0.323 359 C C -1.405 173.305 174.990 -0.467 0.000 1.277 359 C CA -0.846 57.920 59.018 -0.419 0.000 1.517 359 C CB -1.614 25.847 27.740 -0.465 0.000 2.206 359 C HN 0.668 nan 8.230 nan 0.000 0.486 360 Y N 7.330 127.644 120.300 0.023 0.000 2.478 360 Y HA 0.409 4.955 4.550 -0.006 0.000 0.329 360 Y C -1.793 174.006 175.900 -0.169 0.000 0.967 360 Y CA -2.513 55.542 58.100 -0.075 0.000 1.255 360 Y CB 0.625 39.076 38.460 -0.014 0.000 1.103 360 Y HN 0.601 nan 8.280 nan 0.000 0.497 361 P HA 0.158 nan 4.420 nan 0.000 0.276 361 P C -0.780 176.183 177.300 -0.560 0.000 1.261 361 P CA 0.047 62.947 63.100 -0.332 0.000 0.800 361 P CB 1.437 32.892 31.700 -0.408 0.000 1.066 362 H N 0.188 118.979 119.070 -0.465 0.000 3.287 362 H HA 0.254 4.806 4.556 -0.006 0.000 0.330 362 H C -0.603 174.414 175.328 -0.518 0.000 1.064 362 H CA -0.403 55.322 56.048 -0.537 0.000 1.544 362 H CB 0.012 29.306 29.762 -0.781 0.000 1.918 362 H HN 0.221 nan 8.280 nan 0.000 0.477 363 F N 2.679 122.526 119.950 -0.172 0.000 2.578 363 F HA 0.229 4.760 4.527 0.006 0.000 0.376 363 F C 1.380 177.075 175.800 -0.175 0.000 1.085 363 F CA 0.454 58.341 58.000 -0.189 0.000 1.260 363 F CB 0.694 39.575 39.000 -0.199 0.000 1.095 363 F HN 0.359 nan 8.300 nan 0.000 0.573 364 T N -0.555 114.020 114.554 0.036 0.000 2.816 364 T HA 0.505 4.852 4.350 -0.005 0.000 0.299 364 T C -1.390 173.329 174.700 0.031 0.000 1.230 364 T CA -1.032 61.069 62.100 0.001 0.000 1.007 364 T CB 1.573 70.427 68.868 -0.023 0.000 1.289 364 T HN 0.734 nan 8.240 nan 0.000 0.508 365 C N 1.912 121.226 119.300 0.024 0.000 2.801 365 C HA 0.770 5.227 4.460 -0.005 0.000 0.296 365 C C 1.785 176.775 174.990 0.000 0.000 1.054 365 C CA 0.114 59.133 59.018 0.001 0.000 1.442 365 C CB -1.097 26.628 27.740 -0.025 0.000 1.860 365 C HN 1.182 nan 8.230 nan 0.000 0.459 366 A N 2.967 125.795 122.820 0.012 0.000 2.084 366 A HA -0.108 4.209 4.320 -0.005 0.000 0.221 366 A C 1.659 179.205 177.584 -0.062 0.000 1.161 366 A CA 2.373 54.403 52.037 -0.012 0.000 0.653 366 A CB -0.343 18.642 19.000 -0.024 0.000 0.802 366 A HN 1.769 nan 8.150 nan 0.000 0.457 367 V N -2.864 117.002 119.914 -0.079 0.000 3.499 367 V HA 0.257 4.374 4.120 -0.005 0.000 0.308 367 V C -0.070 175.958 176.094 -0.110 0.000 1.319 367 V CA 0.444 62.673 62.300 -0.118 0.000 1.194 367 V CB -0.414 31.309 31.823 -0.167 0.000 1.072 367 V HN 0.311 nan 8.190 nan 0.000 0.426 368 D N 0.577 120.930 120.400 -0.080 0.000 2.462 368 D HA 0.315 4.952 4.640 -0.005 0.000 0.249 368 D C 1.293 177.554 176.300 -0.065 0.000 1.117 368 D CA 0.013 53.971 54.000 -0.070 0.000 0.900 368 D CB 1.370 42.139 40.800 -0.053 0.000 1.039 368 D HN 0.207 nan 8.370 nan 0.000 0.516 369 T N 1.820 116.326 114.554 -0.079 0.000 2.969 369 T HA -0.150 4.197 4.350 -0.005 0.000 0.271 369 T C 1.416 176.075 174.700 -0.069 0.000 1.127 369 T CA 0.978 63.026 62.100 -0.087 0.000 1.102 369 T CB 0.168 68.978 68.868 -0.096 0.000 0.855 369 T HN 0.434 nan 8.240 nan 0.000 0.536 370 E N 1.726 121.893 120.200 -0.054 0.000 2.021 370 E HA -0.049 4.298 4.350 -0.005 0.000 0.189 370 E C 2.144 178.725 176.600 -0.031 0.000 0.980 370 E CA 0.923 57.299 56.400 -0.040 0.000 0.803 370 E CB -0.683 28.996 29.700 -0.035 0.000 0.766 370 E HN 0.545 nan 8.360 nan 0.000 0.449 371 N N 1.182 119.864 118.700 -0.030 0.000 2.039 371 N HA -0.152 4.585 4.740 -0.005 0.000 0.193 371 N C 1.906 177.408 175.510 -0.013 0.000 1.044 371 N CA 1.232 54.268 53.050 -0.022 0.000 0.847 371 N CB -0.128 38.346 38.487 -0.021 0.000 1.030 371 N HN -0.063 nan 8.380 nan 0.000 0.422 372 I N 0.819 121.386 120.570 -0.004 0.000 2.229 372 I HA -0.271 3.896 4.170 -0.005 0.000 0.250 372 I C 2.374 178.518 176.117 0.045 0.000 1.096 372 I CA 1.217 62.535 61.300 0.030 0.000 1.358 372 I CB -1.154 36.838 38.000 -0.013 0.000 1.047 372 I HN 0.346 nan 8.210 nan 0.000 0.422 373 R N 1.180 121.685 120.500 0.009 0.000 2.090 373 R HA -0.116 4.221 4.340 -0.005 0.000 0.228 373 R C 2.396 178.718 176.300 0.037 0.000 1.110 373 R CA 1.300 57.421 56.100 0.036 0.000 0.973 373 R CB -0.646 29.648 30.300 -0.010 0.000 0.869 373 R HN 0.311 nan 8.270 nan 0.000 0.440 374 R N 0.550 121.051 120.500 0.001 0.000 2.091 374 R HA -0.102 4.235 4.340 -0.005 0.000 0.238 374 R C 1.616 177.883 176.300 -0.055 0.000 1.136 374 R CA 2.203 58.293 56.100 -0.017 0.000 0.959 374 R CB -0.328 29.961 30.300 -0.019 0.000 0.856 374 R HN 0.251 nan 8.270 nan 0.000 0.437 375 V N -1.600 118.264 119.914 -0.085 0.000 2.535 375 V HA -0.054 4.063 4.120 -0.005 0.000 0.246 375 V C 2.124 178.172 176.094 -0.077 0.000 1.045 375 V CA 1.016 63.162 62.300 -0.258 0.000 1.058 375 V CB -1.104 30.485 31.823 -0.390 0.000 0.689 375 V HN 0.162 nan 8.190 nan 0.000 0.461 376 F N 2.079 122.005 119.950 -0.039 0.000 2.771 376 F HA 0.166 4.690 4.527 -0.006 0.000 0.299 376 F C 1.610 177.400 175.800 -0.017 0.000 1.177 376 F CA 0.537 58.543 58.000 0.010 0.000 1.450 376 F CB -0.937 38.066 39.000 0.005 0.000 1.114 376 F HN 0.211 nan 8.300 nan 0.000 0.587 377 N N -0.559 118.067 118.700 -0.123 0.000 2.349 377 N HA -0.120 4.617 4.740 -0.005 0.000 0.180 377 N C 1.261 176.676 175.510 -0.159 0.000 1.024 377 N CA 0.792 53.742 53.050 -0.166 0.000 0.869 377 N CB 0.068 38.519 38.487 -0.060 0.000 1.022 377 N HN 0.169 nan 8.380 nan 0.000 0.433 378 D N 0.946 121.281 120.400 -0.109 0.000 2.178 378 D HA -0.105 4.532 4.640 -0.005 0.000 0.201 378 D C 1.748 178.017 176.300 -0.052 0.000 0.980 378 D CA 0.841 54.819 54.000 -0.038 0.000 0.842 378 D CB -0.305 40.552 40.800 0.095 0.000 0.948 378 D HN 0.336 nan 8.370 nan 0.000 0.472 379 C N 0.594 119.838 119.300 -0.094 0.000 2.432 379 C HA 0.025 4.482 4.460 -0.005 0.000 0.282 379 C C 2.500 177.364 174.990 -0.210 0.000 1.388 379 C CA 0.066 59.056 59.018 -0.048 0.000 1.777 379 C CB -0.820 26.994 27.740 0.123 0.000 1.882 379 C HN 0.290 nan 8.230 nan 0.000 0.520 380 R N 0.234 120.519 120.500 -0.357 0.000 2.254 380 R HA -0.018 4.319 4.340 -0.005 0.000 0.195 380 R C 1.560 177.775 176.300 -0.141 0.000 0.957 380 R CA 0.897 56.827 56.100 -0.282 0.000 1.024 380 R CB -0.137 29.934 30.300 -0.382 0.000 0.952 380 R HN 0.600 nan 8.270 nan 0.000 0.484 381 D N 1.033 121.348 120.400 -0.142 0.000 2.087 381 D HA -0.089 4.548 4.640 -0.005 0.000 0.201 381 D C 1.683 177.890 176.300 -0.155 0.000 0.980 381 D CA 1.050 54.978 54.000 -0.120 0.000 0.849 381 D CB 0.034 40.774 40.800 -0.100 0.000 1.001 381 D HN -0.000 nan 8.370 nan 0.000 0.452 382 I N 0.655 121.110 120.570 -0.192 0.000 2.502 382 I HA -0.240 3.927 4.170 -0.005 0.000 0.258 382 I C 2.061 178.056 176.117 -0.203 0.000 1.172 382 I CA 0.732 61.867 61.300 -0.275 0.000 1.430 382 I CB -0.347 37.364 38.000 -0.482 0.000 1.086 382 I HN 0.256 nan 8.210 nan 0.000 0.440 383 I N 0.121 120.583 120.570 -0.181 0.000 2.546 383 I HA -0.209 3.958 4.170 -0.005 0.000 0.255 383 I C 2.356 178.340 176.117 -0.221 0.000 1.163 383 I CA 0.801 61.962 61.300 -0.231 0.000 1.457 383 I CB -0.260 37.480 38.000 -0.433 0.000 1.092 383 I HN 0.317 nan 8.210 nan 0.000 0.434 384 Q N 0.265 119.958 119.800 -0.178 0.000 2.226 384 Q HA -0.013 4.324 4.340 -0.005 0.000 0.199 384 Q C 2.115 177.977 176.000 -0.230 0.000 0.945 384 Q CA 0.745 56.480 55.803 -0.113 0.000 0.861 384 Q CB -0.484 28.216 28.738 -0.063 0.000 0.953 384 Q HN 0.427 nan 8.270 nan 0.000 0.490 385 R N 0.522 120.867 120.500 -0.259 0.000 2.075 385 R HA -0.043 4.294 4.340 -0.005 0.000 0.230 385 R C 1.669 177.654 176.300 -0.525 0.000 1.140 385 R CA 1.472 57.360 56.100 -0.355 0.000 0.928 385 R CB -0.004 30.167 30.300 -0.215 0.000 0.834 385 R HN 0.086 nan 8.270 nan 0.000 0.429 386 M N 1.217 120.660 119.600 -0.262 0.000 2.686 386 M HA -0.021 4.456 4.480 -0.005 0.000 0.246 386 M C -0.286 176.004 176.300 -0.017 0.000 1.096 386 M CA 0.796 56.043 55.300 -0.088 0.000 1.076 386 M CB -1.258 31.390 32.600 0.079 0.000 1.504 386 M HN 0.273 nan 8.290 nan 0.000 0.524 387 H N -0.337 118.751 119.070 0.031 0.000 2.692 387 H HA -0.149 4.404 4.556 -0.004 0.000 0.316 387 H C -0.027 175.328 175.328 0.044 0.000 1.176 387 H CA 0.413 56.481 56.048 0.033 0.000 1.142 387 H CB -2.322 27.462 29.762 0.038 0.000 1.475 387 H HN 0.359 nan 8.280 nan 0.000 0.423 388 L N 0.000 121.281 121.223 0.096 0.000 2.949 388 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 388 L CA 0.000 54.895 54.840 0.091 0.000 0.813 388 L CB 0.000 42.102 42.059 0.072 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502