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 1cjv_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXXEK 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 0.000 177.318 177.584 -0.443 0.000 1.274 39 A CA 0.000 51.887 52.037 -0.251 0.000 0.836 39 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 40 T N 2.797 117.090 114.554 -0.435 0.000 2.906 40 T HA 0.588 4.940 4.350 0.003 0.000 0.302 40 T C -1.324 173.146 174.700 -0.384 0.000 1.002 40 T CA -0.389 61.415 62.100 -0.494 0.000 0.988 40 T CB 0.008 68.650 68.868 -0.376 0.000 0.972 40 T HN 0.639 nan 8.240 nan 0.000 0.447 41 H N 3.965 122.809 119.070 -0.376 0.000 2.488 41 H HA 0.462 5.019 4.556 0.003 0.000 0.322 41 H C 0.228 175.504 175.328 -0.088 0.000 1.078 41 H CA -0.706 55.196 56.048 -0.243 0.000 1.260 41 H CB 0.907 30.484 29.762 -0.308 0.000 1.425 41 H HN 0.448 nan 8.280 nan 0.000 0.471 42 R N 3.514 124.100 120.500 0.144 0.000 2.215 42 R HA 0.390 4.732 4.340 0.003 0.000 0.336 42 R C -0.376 176.099 176.300 0.290 0.000 0.996 42 R CA -0.515 55.748 56.100 0.272 0.000 0.847 42 R CB 0.905 31.358 30.300 0.256 0.000 1.127 42 R HN 0.394 nan 8.270 nan 0.000 0.465 43 L N 4.116 125.567 121.223 0.380 0.000 2.295 43 L HA 0.477 4.819 4.340 0.003 0.000 0.285 43 L C -0.579 176.491 176.870 0.333 0.000 1.035 43 L CA -1.102 53.928 54.840 0.317 0.000 0.806 43 L CB 1.216 43.486 42.059 0.351 0.000 1.214 43 L HN 0.298 nan 8.230 nan 0.000 0.426 44 L N 4.082 125.421 121.223 0.194 0.000 2.313 44 L HA 0.501 4.843 4.340 0.003 0.000 0.283 44 L C -0.766 176.121 176.870 0.028 0.000 1.013 44 L CA -0.166 54.754 54.840 0.133 0.000 0.816 44 L CB 1.549 43.638 42.059 0.049 0.000 1.236 44 L HN 0.453 nan 8.230 nan 0.000 0.419 45 L N 6.415 127.632 121.223 -0.010 0.000 2.260 45 L HA 0.479 4.821 4.340 0.003 0.000 0.289 45 L C -0.771 175.930 176.870 -0.281 0.000 1.057 45 L CA -0.005 54.762 54.840 -0.121 0.000 0.811 45 L CB 0.645 42.662 42.059 -0.071 0.000 1.184 45 L HN 0.548 nan 8.230 nan 0.000 0.429 46 L N 3.318 124.333 121.223 -0.347 0.000 2.370 46 L HA 0.987 5.329 4.340 0.003 0.000 0.266 46 L C 0.141 176.610 176.870 -0.669 0.000 1.002 46 L CA -0.714 53.778 54.840 -0.581 0.000 0.818 46 L CB 2.136 43.896 42.059 -0.499 0.000 1.325 46 L HN 0.658 nan 8.230 nan 0.000 0.418 47 G N 0.374 108.857 108.800 -0.527 0.000 2.328 47 G HA2 0.492 4.454 3.960 0.003 0.000 0.299 47 G HA3 0.492 4.454 3.960 0.003 0.000 0.299 47 G C -1.543 173.359 174.900 0.004 0.000 1.435 47 G CA -0.164 44.589 45.100 -0.578 0.000 0.865 47 G HN 0.793 nan 8.290 nan 0.000 0.601 48 A N -0.573 122.285 122.820 0.063 0.000 2.366 48 A HA 0.727 5.049 4.320 0.003 0.000 0.250 48 A C 1.311 178.966 177.584 0.118 0.000 1.099 48 A CA 0.694 52.832 52.037 0.168 0.000 0.794 48 A CB -0.095 19.011 19.000 0.176 0.000 1.056 48 A HN 2.282 nan 8.150 nan 0.000 0.499 49 G N -1.028 107.848 108.800 0.126 0.000 2.380 49 G HA2 0.401 4.363 3.960 0.003 0.000 0.242 49 G HA3 0.401 4.363 3.960 0.003 0.000 0.242 49 G C 0.201 175.144 174.900 0.072 0.000 1.298 49 G CA 0.595 45.756 45.100 0.101 0.000 0.878 49 G HN 0.982 nan 8.290 nan 0.000 0.542 50 E N -0.125 120.111 120.200 0.060 0.000 3.286 50 E HA -0.307 4.045 4.350 0.003 0.000 0.292 50 E C 1.792 178.409 176.600 0.028 0.000 0.928 50 E CA 0.836 57.262 56.400 0.043 0.000 0.982 50 E CB -1.500 28.226 29.700 0.043 0.000 1.500 50 E HN 0.705 nan 8.360 nan 0.000 0.441 51 S N -0.919 114.792 115.700 0.018 0.000 2.489 51 S HA 0.178 4.650 4.470 0.003 0.000 0.228 51 S C 1.589 176.186 174.600 -0.006 0.000 0.995 51 S CA 0.802 59.000 58.200 -0.003 0.000 0.934 51 S CB 0.792 63.964 63.200 -0.045 0.000 0.771 51 S HN 0.948 nan 8.310 nan 0.000 0.522 52 G N 0.958 109.758 108.800 -0.000 0.000 2.148 52 G HA2 -0.185 3.777 3.960 0.003 0.000 0.157 52 G HA3 -0.185 3.777 3.960 0.003 0.000 0.157 52 G C 0.612 175.514 174.900 0.004 0.000 1.012 52 G CA 0.149 45.252 45.100 0.005 0.000 0.677 52 G HN 0.450 nan 8.290 nan 0.000 0.506 53 K N 0.611 121.003 120.400 -0.013 0.000 1.985 53 K HA -0.025 4.297 4.320 0.003 0.000 0.210 53 K C 2.628 179.228 176.600 0.001 0.000 1.047 53 K CA 1.704 57.978 56.287 -0.022 0.000 0.932 53 K CB -0.313 32.161 32.500 -0.043 0.000 0.716 53 K HN 0.250 nan 8.250 nan 0.000 0.439 54 S N 0.540 116.250 115.700 0.016 0.000 2.402 54 S HA -0.151 4.321 4.470 0.003 0.000 0.233 54 S C 1.955 176.545 174.600 -0.016 0.000 1.030 54 S CA 1.744 59.951 58.200 0.012 0.000 1.003 54 S CB -0.388 62.824 63.200 0.020 0.000 0.813 54 S HN 0.365 nan 8.310 nan 0.000 0.477 55 T N 2.445 116.990 114.554 -0.015 0.000 2.777 55 T HA 0.047 4.399 4.350 0.003 0.000 0.266 55 T C 1.706 176.382 174.700 -0.039 0.000 1.040 55 T CA 0.720 62.801 62.100 -0.032 0.000 1.141 55 T CB -0.218 68.633 68.868 -0.028 0.000 0.868 55 T HN 0.239 nan 8.240 nan 0.000 0.444 56 I N 1.482 122.048 120.570 -0.006 0.000 2.264 56 I HA -0.125 4.047 4.170 0.003 0.000 0.248 56 I C 2.454 178.534 176.117 -0.062 0.000 1.111 56 I CA 1.151 62.458 61.300 0.012 0.000 1.382 56 I CB -1.203 36.856 38.000 0.099 0.000 1.060 56 I HN 0.147 nan 8.210 nan 0.000 0.418 57 V N 0.686 120.564 119.914 -0.061 0.000 2.358 57 V HA -0.233 3.889 4.120 0.003 0.000 0.246 57 V C 2.414 178.416 176.094 -0.153 0.000 1.047 57 V CA 1.449 63.690 62.300 -0.099 0.000 1.035 57 V CB -0.766 31.031 31.823 -0.044 0.000 0.658 57 V HN 0.359 nan 8.190 nan 0.000 0.452 58 K N -0.219 120.108 120.400 -0.123 0.000 2.103 58 K HA -0.202 4.120 4.320 0.003 0.000 0.207 58 K C 2.319 178.811 176.600 -0.181 0.000 1.048 58 K CA 1.271 57.476 56.287 -0.136 0.000 0.930 58 K CB -0.194 32.244 32.500 -0.103 0.000 0.716 58 K HN 0.407 nan 8.250 nan 0.000 0.444 59 Q N -0.204 119.482 119.800 -0.190 0.000 2.224 59 Q HA -0.053 4.289 4.340 0.003 0.000 0.203 59 Q C 1.966 177.745 176.000 -0.367 0.000 0.970 59 Q CA 1.011 56.673 55.803 -0.236 0.000 0.865 59 Q CB -0.009 28.613 28.738 -0.193 0.000 0.922 59 Q HN 0.360 nan 8.270 nan 0.000 0.445 60 M N -0.246 119.087 119.600 -0.445 0.000 2.254 60 M HA -0.057 4.425 4.480 0.003 0.000 0.265 60 M C 1.930 177.889 176.300 -0.569 0.000 1.066 60 M CA 1.189 56.059 55.300 -0.716 0.000 1.123 60 M CB -0.628 31.368 32.600 -1.007 0.000 1.388 60 M HN 0.148 nan 8.290 nan 0.000 0.425 61 R N 0.171 120.454 120.500 -0.362 0.000 2.057 61 R HA 0.033 4.375 4.340 0.003 0.000 0.229 61 R C 2.216 178.376 176.300 -0.233 0.000 1.136 61 R CA 1.140 57.094 56.100 -0.243 0.000 0.952 61 R CB -0.362 29.837 30.300 -0.168 0.000 0.848 61 R HN 0.299 nan 8.270 nan 0.000 0.430 62 I N 0.967 121.396 120.570 -0.235 0.000 2.454 62 I HA -0.266 3.906 4.170 0.003 0.000 0.254 62 I C 2.008 177.962 176.117 -0.271 0.000 1.156 62 I CA 1.238 62.413 61.300 -0.209 0.000 1.433 62 I CB -0.076 37.816 38.000 -0.180 0.000 1.082 62 I HN 0.185 nan 8.210 nan 0.000 0.432 63 L N -0.914 120.053 121.223 -0.427 0.000 2.221 63 L HA -0.016 4.326 4.340 0.003 0.000 0.202 63 L C 2.090 178.486 176.870 -0.790 0.000 1.074 63 L CA 0.717 55.157 54.840 -0.667 0.000 0.795 63 L CB -0.263 41.226 42.059 -0.950 0.000 0.960 63 L HN 0.313 nan 8.230 nan 0.000 0.458 64 H N -2.060 116.869 119.070 -0.237 0.000 3.255 64 H HA 0.311 4.868 4.556 0.003 0.000 0.256 64 H C 0.620 175.916 175.328 -0.053 0.000 1.049 64 H CA 0.020 55.989 56.048 -0.132 0.000 1.202 64 H CB 0.608 30.292 29.762 -0.131 0.000 1.497 64 H HN -0.013 nan 8.280 nan 0.000 0.503 88 K N 0.809 121.168 120.400 -0.069 0.000 2.103 88 K HA -0.135 4.187 4.320 0.003 0.000 0.207 88 K C 2.074 178.622 176.600 -0.087 0.000 1.048 88 K CA 1.392 57.629 56.287 -0.082 0.000 0.930 88 K CB -0.015 32.425 32.500 -0.100 0.000 0.716 88 K HN 0.308 nan 8.250 nan 0.000 0.444 89 A N 0.787 123.559 122.820 -0.079 0.000 2.032 89 A HA -0.176 4.146 4.320 0.003 0.000 0.221 89 A C 2.029 179.579 177.584 -0.057 0.000 1.165 89 A CA 2.044 54.038 52.037 -0.072 0.000 0.645 89 A CB -0.758 18.208 19.000 -0.057 0.000 0.807 89 A HN 0.283 nan 8.150 nan 0.000 0.453 90 T N -0.256 114.265 114.554 -0.054 0.000 2.951 90 T HA -0.035 4.317 4.350 0.003 0.000 0.268 90 T C 1.699 176.369 174.700 -0.051 0.000 1.073 90 T CA 1.194 63.266 62.100 -0.047 0.000 1.134 90 T CB -0.039 68.802 68.868 -0.046 0.000 0.884 90 T HN 0.378 nan 8.240 nan 0.000 0.479 91 K N 1.123 121.489 120.400 -0.057 0.000 2.365 91 K HA 0.176 4.498 4.320 0.003 0.000 0.197 91 K C 2.189 178.757 176.600 -0.054 0.000 1.042 91 K CA 0.268 56.522 56.287 -0.055 0.000 0.987 91 K CB -0.529 31.940 32.500 -0.051 0.000 0.779 91 K HN 0.254 nan 8.250 nan 0.000 0.484 92 V N 1.544 121.428 119.914 -0.050 0.000 2.287 92 V HA -0.285 3.837 4.120 0.003 0.000 0.248 92 V C 2.613 178.664 176.094 -0.072 0.000 1.053 92 V CA 2.003 64.294 62.300 -0.016 0.000 1.027 92 V CB -0.454 31.370 31.823 0.002 0.000 0.646 92 V HN 0.294 nan 8.190 nan 0.000 0.447 93 Q N 0.424 120.173 119.800 -0.084 0.000 2.135 93 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 93 Q C 1.632 177.560 176.000 -0.119 0.000 0.981 93 Q CA 2.263 57.998 55.803 -0.114 0.000 0.856 93 Q CB -0.417 28.290 28.738 -0.052 0.000 0.902 93 Q HN 0.710 nan 8.270 nan 0.000 0.425 94 D N -0.465 119.880 120.400 -0.092 0.000 2.117 94 D HA -0.085 4.557 4.640 0.003 0.000 0.198 94 D C 1.710 177.916 176.300 -0.157 0.000 0.982 94 D CA 1.165 55.112 54.000 -0.087 0.000 0.828 94 D CB -0.131 40.631 40.800 -0.062 0.000 0.967 94 D HN 0.345 nan 8.370 nan 0.000 0.464 95 I N 0.623 121.063 120.570 -0.217 0.000 2.315 95 I HA -0.219 3.953 4.170 0.003 0.000 0.248 95 I C 1.992 177.851 176.117 -0.431 0.000 1.117 95 I CA 1.064 62.097 61.300 -0.446 0.000 1.404 95 I CB -0.097 37.694 38.000 -0.347 0.000 1.071 95 I HN -0.028 nan 8.210 nan 0.000 0.419 96 K N 0.577 120.786 120.400 -0.318 0.000 2.217 96 K HA -0.094 4.228 4.320 0.003 0.000 0.202 96 K C 1.643 178.135 176.600 -0.180 0.000 1.051 96 K CA 1.217 57.269 56.287 -0.392 0.000 0.952 96 K CB -0.230 31.752 32.500 -0.863 0.000 0.736 96 K HN 0.449 nan 8.250 nan 0.000 0.453 97 N N 0.739 119.379 118.700 -0.100 0.000 2.216 97 N HA -0.068 4.674 4.740 0.003 0.000 0.183 97 N C 1.425 176.950 175.510 0.025 0.000 1.017 97 N CA 0.696 53.775 53.050 0.049 0.000 0.861 97 N CB -0.001 38.504 38.487 0.031 0.000 0.986 97 N HN 0.250 nan 8.380 nan 0.000 0.428 98 N N 0.753 119.418 118.700 -0.058 0.000 2.142 98 N HA -0.113 4.629 4.740 0.003 0.000 0.186 98 N C 1.683 177.219 175.510 0.043 0.000 1.023 98 N CA 0.464 53.510 53.050 -0.007 0.000 0.852 98 N CB -0.015 38.450 38.487 -0.038 0.000 0.998 98 N HN 0.097 nan 8.380 nan 0.000 0.424 99 L N 2.149 123.363 121.223 -0.015 0.000 2.083 99 L HA -0.145 4.197 4.340 0.003 0.000 0.209 99 L C 2.169 179.156 176.870 0.194 0.000 1.083 99 L CA 1.755 56.648 54.840 0.089 0.000 0.752 99 L CB -0.420 41.690 42.059 0.086 0.000 0.899 99 L HN 0.009 nan 8.230 nan 0.000 0.433 100 K N -0.628 119.928 120.400 0.260 0.000 2.062 100 K HA -0.208 4.114 4.320 0.003 0.000 0.205 100 K C 2.151 178.827 176.600 0.127 0.000 1.051 100 K CA 1.401 57.862 56.287 0.290 0.000 0.941 100 K CB -0.196 32.373 32.500 0.114 0.000 0.719 100 K HN 0.474 nan 8.250 nan 0.000 0.440 101 E N -0.119 120.131 120.200 0.083 0.000 2.153 101 E HA -0.191 4.161 4.350 0.003 0.000 0.194 101 E C 1.609 178.257 176.600 0.080 0.000 0.988 101 E CA 0.956 57.391 56.400 0.057 0.000 0.811 101 E CB -0.036 29.698 29.700 0.056 0.000 0.746 101 E HN 0.443 nan 8.360 nan 0.000 0.466 102 A N 0.924 123.799 122.820 0.092 0.000 1.854 102 A HA -0.123 4.199 4.320 0.003 0.000 0.214 102 A C 2.111 179.742 177.584 0.078 0.000 1.192 102 A CA 1.054 53.144 52.037 0.088 0.000 0.611 102 A CB -0.540 18.491 19.000 0.052 0.000 0.832 102 A HN 0.359 nan 8.150 nan 0.000 0.442 103 I N 1.191 121.794 120.570 0.055 0.000 2.286 103 I HA -0.253 3.918 4.170 0.003 0.000 0.248 103 I C 2.425 178.588 176.117 0.078 0.000 1.115 103 I CA 2.222 63.558 61.300 0.060 0.000 1.392 103 I CB -0.361 37.659 38.000 0.034 0.000 1.065 103 I HN 0.641 nan 8.210 nan 0.000 0.418 104 E N -1.698 118.541 120.200 0.066 0.000 2.285 104 E HA -0.140 4.212 4.350 0.003 0.000 0.194 104 E C 1.813 178.427 176.600 0.023 0.000 0.997 104 E CA 1.415 57.833 56.400 0.030 0.000 0.845 104 E CB -0.658 29.035 29.700 -0.011 0.000 0.782 104 E HN 0.365 nan 8.360 nan 0.000 0.491 105 T N 1.616 116.204 114.554 0.057 0.000 2.812 105 T HA 0.029 4.381 4.350 0.003 0.000 0.264 105 T C 1.928 176.646 174.700 0.029 0.000 1.042 105 T CA 0.846 62.984 62.100 0.064 0.000 1.140 105 T CB -0.098 68.860 68.868 0.150 0.000 0.870 105 T HN 0.158 nan 8.240 nan 0.000 0.445 106 I N 0.739 121.382 120.570 0.122 0.000 2.202 106 I HA -0.122 4.050 4.170 0.003 0.000 0.242 106 I C 2.454 178.587 176.117 0.026 0.000 1.091 106 I CA 0.878 62.266 61.300 0.147 0.000 1.368 106 I CB -0.501 37.679 38.000 0.301 0.000 1.058 106 I HN 0.071 nan 8.210 nan 0.000 0.410 107 V N 1.305 121.243 119.914 0.041 0.000 2.295 107 V HA -0.297 3.825 4.120 0.003 0.000 0.246 107 V C 2.739 178.807 176.094 -0.044 0.000 1.049 107 V CA 2.092 64.400 62.300 0.013 0.000 1.024 107 V CB -0.968 30.873 31.823 0.030 0.000 0.648 107 V HN 0.504 nan 8.190 nan 0.000 0.447 108 A N -0.316 122.464 122.820 -0.066 0.000 2.019 108 A HA -0.011 4.311 4.320 0.003 0.000 0.219 108 A C 2.247 179.740 177.584 -0.152 0.000 1.164 108 A CA 1.768 53.750 52.037 -0.091 0.000 0.644 108 A CB -0.505 18.449 19.000 -0.076 0.000 0.805 108 A HN 0.588 nan 8.150 nan 0.000 0.449 109 A N -1.016 121.642 122.820 -0.270 0.000 2.169 109 A HA 0.195 4.517 4.320 0.003 0.000 0.212 109 A C 2.017 179.460 177.584 -0.234 0.000 1.153 109 A CA 0.806 52.597 52.037 -0.410 0.000 0.756 109 A CB -0.468 17.862 19.000 -1.117 0.000 0.813 109 A HN 0.499 nan 8.150 nan 0.000 0.471 110 M N 0.441 119.958 119.600 -0.138 0.000 2.080 110 M HA -0.173 4.309 4.480 0.003 0.000 0.260 110 M C 2.419 178.691 176.300 -0.047 0.000 1.068 110 M CA 2.081 57.344 55.300 -0.061 0.000 1.109 110 M CB -0.492 32.090 32.600 -0.029 0.000 1.342 110 M HN 0.624 nan 8.290 nan 0.000 0.405 111 S N -0.527 115.141 115.700 -0.054 0.000 2.470 111 S HA 0.024 4.496 4.470 0.003 0.000 0.225 111 S C 1.327 175.906 174.600 -0.035 0.000 1.006 111 S CA 0.515 58.691 58.200 -0.039 0.000 0.934 111 S CB -0.475 62.701 63.200 -0.039 0.000 0.778 111 S HN 0.481 nan 8.310 nan 0.000 0.517 112 N N 1.001 119.672 118.700 -0.049 0.000 2.412 112 N HA 0.260 5.002 4.740 0.003 0.000 0.184 112 N C 0.208 175.710 175.510 -0.014 0.000 1.101 112 N CA 0.092 53.122 53.050 -0.034 0.000 0.881 112 N CB 0.136 38.597 38.487 -0.043 0.000 0.969 112 N HN 0.422 nan 8.380 nan 0.000 0.459 113 L N 1.037 122.253 121.223 -0.010 0.000 2.475 113 L HA 0.242 4.584 4.340 0.003 0.000 0.253 113 L C 0.112 176.996 176.870 0.023 0.000 1.198 113 L CA -0.236 54.618 54.840 0.024 0.000 0.814 113 L CB 1.027 43.114 42.059 0.046 0.000 1.134 113 L HN -0.233 nan 8.230 nan 0.000 0.478 114 V N 1.752 121.685 119.914 0.033 0.000 2.419 114 V HA 0.289 4.411 4.120 0.003 0.000 0.287 114 V C -1.780 174.330 176.094 0.027 0.000 1.017 114 V CA -1.147 61.167 62.300 0.024 0.000 0.844 114 V CB 1.274 33.110 31.823 0.022 0.000 1.011 114 V HN 0.705 nan 8.190 nan 0.000 0.429 115 P HA 0.457 nan 4.420 nan 0.000 0.274 115 P C -2.892 174.418 177.300 0.017 0.000 1.237 115 P CA -1.594 61.516 63.100 0.016 0.000 0.793 115 P CB 0.568 32.276 31.700 0.013 0.000 0.977 116 P HA 0.092 nan 4.420 nan 0.000 0.271 116 P C -0.539 176.765 177.300 0.007 0.000 1.216 116 P CA -0.095 63.008 63.100 0.004 0.000 0.776 116 P CB 0.427 32.124 31.700 -0.005 0.000 0.881 117 V N 3.476 123.395 119.914 0.008 0.000 2.509 117 V HA 0.204 4.326 4.120 0.003 0.000 0.284 117 V C 0.544 176.639 176.094 0.002 0.000 1.047 117 V CA -0.321 61.987 62.300 0.013 0.000 0.952 117 V CB 0.953 32.794 31.823 0.030 0.000 0.988 117 V HN 0.468 nan 8.190 nan 0.000 0.469 118 E N 3.319 123.518 120.200 -0.001 0.000 2.214 118 E HA 0.465 4.817 4.350 0.003 0.000 0.274 118 E C -0.550 176.045 176.600 -0.010 0.000 0.977 118 E CA -0.689 55.705 56.400 -0.010 0.000 0.827 118 E CB 2.331 32.024 29.700 -0.012 0.000 1.130 118 E HN 0.488 nan 8.360 nan 0.000 0.394 119 L N 1.477 122.689 121.223 -0.019 0.000 2.453 119 L HA 0.045 4.387 4.340 0.003 0.000 0.272 119 L C 1.264 178.123 176.870 -0.018 0.000 1.182 119 L CA 0.035 54.864 54.840 -0.018 0.000 0.858 119 L CB 0.630 42.669 42.059 -0.032 0.000 1.120 119 L HN 0.657 nan 8.230 nan 0.000 0.474 120 A N 3.504 126.315 122.820 -0.014 0.000 2.238 120 A HA 0.093 4.415 4.320 0.003 0.000 0.208 120 A C 0.411 177.988 177.584 -0.012 0.000 1.177 120 A CA 0.348 52.377 52.037 -0.014 0.000 0.804 120 A CB -0.406 18.585 19.000 -0.015 0.000 0.823 120 A HN 0.784 nan 8.150 nan 0.000 0.482 121 N N -1.090 117.602 118.700 -0.014 0.000 2.503 121 N HA 0.219 4.961 4.740 0.003 0.000 0.287 121 N C -2.741 172.757 175.510 -0.020 0.000 1.096 121 N CA -0.898 52.147 53.050 -0.008 0.000 0.936 121 N CB 2.128 40.616 38.487 0.003 0.000 1.570 121 N HN -0.223 nan 8.380 nan 0.000 0.504 122 P HA -0.122 nan 4.420 nan 0.000 0.215 122 P C 0.770 178.034 177.300 -0.059 0.000 1.153 122 P CA 1.446 64.511 63.100 -0.057 0.000 0.853 122 P CB 0.604 32.292 31.700 -0.020 0.000 0.788 123 E N -0.425 119.803 120.200 0.047 0.000 2.086 123 E HA -0.219 4.133 4.350 0.003 0.000 0.200 123 E C 1.791 178.463 176.600 0.120 0.000 1.012 123 E CA 1.271 57.766 56.400 0.159 0.000 0.812 123 E CB -1.104 28.666 29.700 0.117 0.000 0.743 123 E HN 0.277 nan 8.360 nan 0.000 0.453 124 N N 0.414 119.132 118.700 0.030 0.000 2.430 124 N HA -0.187 4.555 4.740 0.003 0.000 0.186 124 N C 1.702 177.187 175.510 -0.042 0.000 1.032 124 N CA 0.985 54.041 53.050 0.010 0.000 0.893 124 N CB -0.105 38.387 38.487 0.007 0.000 0.957 124 N HN 0.185 nan 8.380 nan 0.000 0.442 125 Q N 0.270 119.975 119.800 -0.158 0.000 2.170 125 Q HA -0.040 4.302 4.340 0.003 0.000 0.203 125 Q C 1.377 177.227 176.000 -0.249 0.000 0.976 125 Q CA 1.327 56.974 55.803 -0.260 0.000 0.858 125 Q CB -0.289 28.192 28.738 -0.430 0.000 0.907 125 Q HN 0.257 nan 8.270 nan 0.000 0.433 126 F N -0.182 119.752 119.950 -0.027 0.000 2.186 126 F HA 0.004 4.533 4.527 0.003 0.000 0.299 126 F C 2.133 177.896 175.800 -0.061 0.000 1.090 126 F CA 1.139 59.116 58.000 -0.038 0.000 1.307 126 F CB -0.233 38.736 39.000 -0.053 0.000 1.019 126 F HN 0.062 nan 8.300 nan 0.000 0.489 127 R N -0.286 120.251 120.500 0.062 0.000 2.115 127 R HA -0.059 4.283 4.340 0.003 0.000 0.226 127 R C 2.140 178.495 176.300 0.091 0.000 1.100 127 R CA 0.979 57.054 56.100 -0.041 0.000 0.980 127 R CB -0.645 29.618 30.300 -0.061 0.000 0.875 127 R HN 0.157 nan 8.270 nan 0.000 0.445 128 V N 1.457 121.401 119.914 0.050 0.000 2.270 128 V HA -0.239 3.883 4.120 0.003 0.000 0.245 128 V C 1.627 177.747 176.094 0.043 0.000 1.043 128 V CA 1.903 64.225 62.300 0.037 0.000 1.014 128 V CB -0.378 31.437 31.823 -0.013 0.000 0.645 128 V HN 0.259 nan 8.190 nan 0.000 0.447 129 D N -1.050 119.377 120.400 0.044 0.000 2.149 129 D HA -0.219 4.423 4.640 0.003 0.000 0.198 129 D C 1.903 178.241 176.300 0.063 0.000 0.990 129 D CA 1.721 55.751 54.000 0.049 0.000 0.839 129 D CB -0.221 40.626 40.800 0.078 0.000 0.948 129 D HN 0.615 nan 8.370 nan 0.000 0.460 130 Y N 1.555 121.866 120.300 0.017 0.000 2.114 130 Y HA -0.210 4.342 4.550 0.003 0.000 0.284 130 Y C 2.212 178.147 175.900 0.058 0.000 1.143 130 Y CA 1.282 59.405 58.100 0.039 0.000 1.135 130 Y CB -0.321 38.135 38.460 -0.007 0.000 0.980 130 Y HN -0.165 nan 8.280 nan 0.000 0.499 131 I N 0.638 121.227 120.570 0.032 0.000 2.151 131 I HA -0.335 3.837 4.170 0.003 0.000 0.243 131 I C 2.453 178.478 176.117 -0.153 0.000 1.080 131 I CA 1.663 62.938 61.300 -0.041 0.000 1.339 131 I CB -1.427 36.631 38.000 0.096 0.000 1.039 131 I HN 0.400 nan 8.210 nan 0.000 0.409 132 L N 0.564 121.728 121.223 -0.098 0.000 2.141 132 L HA -0.175 4.167 4.340 0.003 0.000 0.209 132 L C 2.700 179.490 176.870 -0.133 0.000 1.094 132 L CA 1.439 56.219 54.840 -0.099 0.000 0.763 132 L CB -0.648 41.376 42.059 -0.058 0.000 0.908 132 L HN 0.329 nan 8.230 nan 0.000 0.437 133 S N -0.014 115.591 115.700 -0.159 0.000 2.402 133 S HA -0.102 4.370 4.470 0.003 0.000 0.229 133 S C 1.517 176.000 174.600 -0.196 0.000 1.021 133 S CA 0.966 59.076 58.200 -0.149 0.000 0.974 133 S CB -0.612 62.514 63.200 -0.123 0.000 0.800 133 S HN 0.340 nan 8.310 nan 0.000 0.484 134 V N -1.404 118.321 119.914 -0.314 0.000 3.342 134 V HA 0.435 4.557 4.120 0.003 0.000 0.322 134 V C 1.668 177.494 176.094 -0.447 0.000 1.370 134 V CA 0.252 62.334 62.300 -0.363 0.000 1.170 134 V CB -0.676 30.874 31.823 -0.454 0.000 1.101 134 V HN 0.453 nan 8.190 nan 0.000 0.442 135 M N 1.840 121.261 119.600 -0.300 0.000 2.067 135 M HA -0.068 4.414 4.480 0.003 0.000 0.260 135 M C 1.618 177.785 176.300 -0.222 0.000 1.069 135 M CA 2.157 57.306 55.300 -0.253 0.000 1.117 135 M CB -0.066 32.441 32.600 -0.155 0.000 1.334 135 M HN 0.456 nan 8.290 nan 0.000 0.407 136 N N 0.495 119.099 118.700 -0.160 0.000 2.398 136 N HA 0.079 4.821 4.740 0.003 0.000 0.188 136 N C -0.325 175.120 175.510 -0.108 0.000 1.122 136 N CA 0.144 53.125 53.050 -0.114 0.000 0.866 136 N CB -0.315 38.128 38.487 -0.074 0.000 0.970 136 N HN 0.203 nan 8.380 nan 0.000 0.462 137 V N 3.052 122.877 119.914 -0.149 0.000 2.509 137 V HA -0.030 4.092 4.120 0.003 0.000 0.297 137 V C -0.900 175.163 176.094 -0.052 0.000 1.014 137 V CA -0.658 61.592 62.300 -0.083 0.000 1.127 137 V CB 0.267 32.068 31.823 -0.038 0.000 0.925 137 V HN 0.076 nan 8.190 nan 0.000 0.480 138 P HA -0.065 nan 4.420 nan 0.000 0.205 138 P C 0.220 177.541 177.300 0.035 0.000 1.193 138 P CA 0.902 64.005 63.100 0.005 0.000 0.929 138 P CB 0.141 31.845 31.700 0.008 0.000 0.772 139 D N -0.188 120.240 120.400 0.046 0.000 2.441 139 D HA 0.154 4.796 4.640 0.003 0.000 0.221 139 D C -0.751 175.599 176.300 0.083 0.000 1.156 139 D CA -0.215 53.823 54.000 0.064 0.000 0.896 139 D CB -0.001 40.822 40.800 0.037 0.000 1.028 139 D HN -0.012 nan 8.370 nan 0.000 0.509 140 F N 2.638 122.523 119.950 -0.108 0.000 2.411 140 F HA 0.093 4.622 4.527 0.003 0.000 0.355 140 F C 1.111 176.832 175.800 -0.132 0.000 1.117 140 F CA -1.187 56.653 58.000 -0.266 0.000 1.139 140 F CB 1.029 39.668 39.000 -0.602 0.000 1.120 140 F HN 0.136 nan 8.300 nan 0.000 0.493 141 D N 3.579 123.677 120.400 -0.504 0.000 2.349 141 D HA -0.065 4.577 4.640 0.003 0.000 0.224 141 D C 0.127 176.335 176.300 -0.154 0.000 1.029 141 D CA 0.231 54.090 54.000 -0.236 0.000 0.879 141 D CB -0.739 39.949 40.800 -0.187 0.000 0.906 141 D HN 0.377 nan 8.370 nan 0.000 0.528 142 F N -0.908 118.610 119.950 -0.720 0.000 2.688 142 F HA -0.159 4.370 4.527 0.003 0.000 0.276 142 F C -1.995 173.759 175.800 -0.077 0.000 1.034 142 F CA -0.490 57.268 58.000 -0.403 0.000 0.991 142 F CB -1.916 37.038 39.000 -0.078 0.000 1.119 142 F HN 0.046 nan 8.300 nan 0.000 0.837 143 P HA 0.054 nan 4.420 nan 0.000 0.272 143 P C -1.474 175.990 177.300 0.272 0.000 1.230 143 P CA -1.041 62.106 63.100 0.079 0.000 0.788 143 P CB 0.412 32.116 31.700 0.006 0.000 0.949 144 P HA -0.131 nan 4.420 nan 0.000 0.228 144 P C 0.590 177.975 177.300 0.142 0.000 1.151 144 P CA 1.316 64.559 63.100 0.238 0.000 0.770 144 P CB 0.190 31.942 31.700 0.086 0.000 0.786 145 E N -0.417 119.791 120.200 0.013 0.000 2.107 145 E HA -0.133 4.219 4.350 0.003 0.000 0.191 145 E C 1.795 178.146 176.600 -0.414 0.000 0.982 145 E CA 0.719 56.947 56.400 -0.287 0.000 0.809 145 E CB -1.097 28.415 29.700 -0.313 0.000 0.756 145 E HN 0.191 nan 8.360 nan 0.000 0.459 146 F N 0.662 120.522 119.950 -0.151 0.000 2.091 146 F HA -0.306 4.223 4.527 0.003 0.000 0.299 146 F C 1.634 177.384 175.800 -0.083 0.000 1.103 146 F CA 1.598 59.583 58.000 -0.026 0.000 1.228 146 F CB -0.387 38.642 39.000 0.049 0.000 0.984 146 F HN 0.015 nan 8.300 nan 0.000 0.477 147 Y N 0.646 120.868 120.300 -0.129 0.000 2.293 147 Y HA -0.129 4.423 4.550 0.003 0.000 0.291 147 Y C 2.429 178.200 175.900 -0.215 0.000 1.137 147 Y CA 1.547 59.523 58.100 -0.207 0.000 1.202 147 Y CB -0.876 37.581 38.460 -0.005 0.000 0.990 147 Y HN 0.190 nan 8.280 nan 0.000 0.537 148 E N -0.735 119.423 120.200 -0.070 0.000 2.047 148 E HA -0.201 4.151 4.350 0.003 0.000 0.191 148 E C 1.892 178.460 176.600 -0.054 0.000 0.987 148 E CA 1.345 57.690 56.400 -0.091 0.000 0.799 148 E CB -0.227 29.375 29.700 -0.164 0.000 0.752 148 E HN 0.564 nan 8.360 nan 0.000 0.449 149 H N 0.490 119.469 119.070 -0.153 0.000 2.321 149 H HA -0.014 4.544 4.556 0.003 0.000 0.300 149 H C 2.148 177.409 175.328 -0.112 0.000 1.087 149 H CA 1.316 57.277 56.048 -0.144 0.000 1.319 149 H CB -0.747 28.877 29.762 -0.231 0.000 1.379 149 H HN 0.211 nan 8.280 nan 0.000 0.501 150 A N 1.210 123.953 122.820 -0.129 0.000 1.883 150 A HA -0.250 4.072 4.320 0.003 0.000 0.217 150 A C 2.402 179.988 177.584 0.003 0.000 1.186 150 A CA 2.173 54.114 52.037 -0.160 0.000 0.624 150 A CB -0.527 18.195 19.000 -0.464 0.000 0.822 150 A HN 0.412 nan 8.150 nan 0.000 0.444 151 K N -0.471 119.934 120.400 0.009 0.000 2.097 151 K HA -0.060 4.262 4.320 0.003 0.000 0.206 151 K C 2.102 178.779 176.600 0.129 0.000 1.049 151 K CA 1.201 57.549 56.287 0.102 0.000 0.933 151 K CB -0.324 32.219 32.500 0.070 0.000 0.717 151 K HN 0.384 nan 8.250 nan 0.000 0.442 152 A N 1.135 124.011 122.820 0.093 0.000 1.877 152 A HA -0.122 4.200 4.320 0.003 0.000 0.216 152 A C 2.080 179.717 177.584 0.089 0.000 1.186 152 A CA 1.320 53.408 52.037 0.084 0.000 0.620 152 A CB -0.599 18.454 19.000 0.088 0.000 0.822 152 A HN 0.302 nan 8.150 nan 0.000 0.443 153 L N -1.893 119.396 121.223 0.110 0.000 2.017 153 L HA -0.194 4.148 4.340 0.003 0.000 0.208 153 L C 2.580 179.550 176.870 0.168 0.000 1.073 153 L CA 1.435 56.345 54.840 0.118 0.000 0.745 153 L CB -0.548 41.585 42.059 0.123 0.000 0.894 153 L HN 0.774 nan 8.230 nan 0.000 0.432 154 W N 1.498 122.790 121.300 -0.012 0.000 2.480 154 W HA -0.163 4.499 4.660 0.002 0.000 0.257 154 W C 1.498 178.003 176.519 -0.022 0.000 1.235 154 W CA 1.155 58.484 57.345 -0.025 0.000 1.218 154 W CB 0.181 29.616 29.460 -0.042 0.000 1.131 154 W HN 0.344 nan 8.180 nan 0.000 0.606 155 E N -0.514 119.671 120.200 -0.026 0.000 2.415 155 E HA -0.067 4.285 4.350 0.003 0.000 0.197 155 E C 0.493 177.026 176.600 -0.111 0.000 1.007 155 E CA -0.123 56.203 56.400 -0.124 0.000 0.890 155 E CB -0.102 29.577 29.700 -0.035 0.000 0.891 155 E HN 0.054 nan 8.360 nan 0.000 0.496 156 D N 1.749 122.115 120.400 -0.057 0.000 2.371 156 D HA -0.045 4.597 4.640 0.003 0.000 0.256 156 D C 0.494 176.752 176.300 -0.070 0.000 1.193 156 D CA 0.271 54.246 54.000 -0.041 0.000 0.881 156 D CB 0.971 41.770 40.800 -0.003 0.000 1.143 156 D HN 0.081 nan 8.370 nan 0.000 0.473 157 E N 2.329 122.490 120.200 -0.065 0.000 2.160 157 E HA -0.169 4.183 4.350 0.003 0.000 0.195 157 E C 1.890 178.470 176.600 -0.033 0.000 0.991 157 E CA 0.985 57.347 56.400 -0.065 0.000 0.810 157 E CB 0.021 29.693 29.700 -0.047 0.000 0.742 157 E HN 0.706 nan 8.360 nan 0.000 0.466 158 G N 1.065 109.856 108.800 -0.015 0.000 2.446 158 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 158 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 158 G C 1.754 176.671 174.900 0.027 0.000 1.168 158 G CA 0.844 45.947 45.100 0.004 0.000 0.771 158 G HN 0.144 nan 8.290 nan 0.000 0.551 159 V N 0.554 120.486 119.914 0.030 0.000 2.343 159 V HA -0.165 3.957 4.120 0.003 0.000 0.247 159 V C 2.781 178.935 176.094 0.100 0.000 1.051 159 V CA 2.196 64.545 62.300 0.082 0.000 1.036 159 V CB -0.489 31.395 31.823 0.102 0.000 0.654 159 V HN 0.381 nan 8.190 nan 0.000 0.451 160 R N 0.086 120.576 120.500 -0.017 0.000 2.081 160 R HA -0.146 4.196 4.340 0.003 0.000 0.235 160 R C 2.331 178.686 176.300 0.093 0.000 1.131 160 R CA 1.602 57.672 56.100 -0.050 0.000 0.960 160 R CB -0.491 29.675 30.300 -0.223 0.000 0.856 160 R HN 0.490 nan 8.270 nan 0.000 0.436 161 A N 0.139 122.991 122.820 0.053 0.000 1.940 161 A HA -0.230 4.092 4.320 0.003 0.000 0.219 161 A C 2.441 180.086 177.584 0.101 0.000 1.176 161 A CA 1.638 53.712 52.037 0.061 0.000 0.631 161 A CB -1.188 17.833 19.000 0.035 0.000 0.814 161 A HN 0.650 nan 8.150 nan 0.000 0.446 162 C N -1.795 117.587 119.300 0.136 0.000 2.435 162 C HA -0.073 4.389 4.460 0.003 0.000 0.279 162 C C 2.434 177.600 174.990 0.292 0.000 1.321 162 C CA 1.084 60.214 59.018 0.187 0.000 1.752 162 C CB -1.452 26.385 27.740 0.162 0.000 1.959 162 C HN 0.711 nan 8.230 nan 0.000 0.500 163 Y N 1.585 121.998 120.300 0.189 0.000 2.293 163 Y HA 0.006 4.558 4.550 0.002 0.000 0.291 163 Y C 2.233 178.209 175.900 0.126 0.000 1.137 163 Y CA 1.790 60.025 58.100 0.225 0.000 1.202 163 Y CB -0.435 38.186 38.460 0.268 0.000 0.990 163 Y HN 0.274 nan 8.280 nan 0.000 0.537 164 E N 0.646 120.809 120.200 -0.061 0.000 2.418 164 E HA -0.076 4.276 4.350 0.003 0.000 0.197 164 E C 0.886 177.400 176.600 -0.142 0.000 1.026 164 E CA 0.696 56.999 56.400 -0.162 0.000 0.862 164 E CB -0.081 29.604 29.700 -0.026 0.000 0.799 164 E HN 0.548 nan 8.360 nan 0.000 0.518 165 R N 0.206 120.667 120.500 -0.065 0.000 2.700 165 R HA 0.113 4.455 4.340 0.003 0.000 0.377 165 R C 1.407 177.633 176.300 -0.124 0.000 1.130 165 R CA 0.115 56.196 56.100 -0.031 0.000 1.055 165 R CB 0.363 30.710 30.300 0.078 0.000 1.387 165 R HN -0.002 nan 8.270 nan 0.000 0.580 166 S N 0.386 115.867 115.700 -0.366 0.000 2.555 166 S HA -0.118 4.354 4.470 0.003 0.000 0.230 166 S C 1.543 175.690 174.600 -0.754 0.000 0.978 166 S CA 0.638 58.312 58.200 -0.877 0.000 0.934 166 S CB -0.169 62.669 63.200 -0.603 0.000 0.766 166 S HN 0.416 nan 8.310 nan 0.000 0.533 167 N N 1.766 120.219 118.700 -0.411 0.000 2.494 167 N HA -0.084 4.658 4.740 0.003 0.000 0.182 167 N C 0.757 176.154 175.510 -0.187 0.000 1.076 167 N CA 0.689 53.569 53.050 -0.283 0.000 0.908 167 N CB -0.417 37.936 38.487 -0.224 0.000 0.967 167 N HN 0.593 nan 8.380 nan 0.000 0.449 168 E N -0.569 119.536 120.200 -0.158 0.000 2.476 168 E HA 0.073 4.425 4.350 0.003 0.000 0.191 168 E C -0.686 176.002 176.600 0.147 0.000 1.064 168 E CA -0.070 56.346 56.400 0.028 0.000 0.866 168 E CB -0.087 29.681 29.700 0.112 0.000 0.952 168 E HN 0.634 nan 8.360 nan 0.000 0.492 169 Y N -3.181 117.129 120.300 0.016 0.000 2.725 169 Y HA 0.344 4.896 4.550 0.004 0.000 0.333 169 Y C -1.246 174.669 175.900 0.025 0.000 1.242 169 Y CA -1.626 56.489 58.100 0.024 0.000 1.059 169 Y CB 0.657 39.135 38.460 0.030 0.000 1.306 169 Y HN -0.352 nan 8.280 nan 0.000 0.454 170 Q N 2.397 122.335 119.800 0.230 0.000 2.337 170 Q HA 0.439 4.781 4.340 0.003 0.000 0.255 170 Q C -1.536 174.569 176.000 0.176 0.000 0.997 170 Q CA -0.300 55.580 55.803 0.127 0.000 0.925 170 Q CB 1.711 30.515 28.738 0.110 0.000 1.212 170 Q HN 0.706 nan 8.270 nan 0.000 0.436 171 L N 3.903 125.171 121.223 0.076 0.000 2.409 171 L HA 0.451 4.793 4.340 0.003 0.000 0.272 171 L C -0.327 176.593 176.870 0.084 0.000 0.980 171 L CA -0.814 54.100 54.840 0.123 0.000 0.826 171 L CB 1.481 43.619 42.059 0.132 0.000 1.268 171 L HN 0.583 nan 8.230 nan 0.000 0.407 172 I N 0.625 121.259 120.570 0.107 0.000 3.003 172 I HA 0.054 4.226 4.170 0.003 0.000 0.294 172 I C 0.342 176.515 176.117 0.094 0.000 1.237 172 I CA 0.095 61.452 61.300 0.095 0.000 1.417 172 I CB 0.393 38.460 38.000 0.111 0.000 1.340 172 I HN 0.662 nan 8.210 nan 0.000 0.594 173 D N 3.478 123.919 120.400 0.068 0.000 2.219 173 D HA -0.105 4.537 4.640 0.003 0.000 0.205 173 D C 1.781 178.112 176.300 0.052 0.000 0.970 173 D CA 1.687 55.717 54.000 0.051 0.000 0.851 173 D CB 0.002 40.812 40.800 0.017 0.000 0.943 173 D HN 0.888 nan 8.370 nan 0.000 0.488 174 C N -0.044 119.293 119.300 0.062 0.000 2.613 174 C HA 0.625 5.087 4.460 0.003 0.000 0.273 174 C C 2.518 177.548 174.990 0.068 0.000 1.304 174 C CA -0.488 58.533 59.018 0.005 0.000 1.702 174 C CB -0.828 26.938 27.740 0.043 0.000 1.792 174 C HN 0.143 nan 8.230 nan 0.000 0.588 175 A N 1.829 124.710 122.820 0.103 0.000 1.852 175 A HA -0.321 4.001 4.320 0.003 0.000 0.217 175 A C 2.360 179.848 177.584 -0.160 0.000 1.215 175 A CA 2.432 54.489 52.037 0.033 0.000 0.641 175 A CB -1.120 17.956 19.000 0.128 0.000 0.838 175 A HN 0.697 nan 8.150 nan 0.000 0.450 176 Q N -2.127 117.616 119.800 -0.095 0.000 2.135 176 Q HA -0.250 4.092 4.340 0.003 0.000 0.204 176 Q C 1.915 177.861 176.000 -0.089 0.000 0.981 176 Q CA 2.299 58.029 55.803 -0.121 0.000 0.856 176 Q CB -0.447 28.364 28.738 0.121 0.000 0.902 176 Q HN 0.747 nan 8.270 nan 0.000 0.425 177 Y N -0.233 119.941 120.300 -0.210 0.000 2.070 177 Y HA -0.258 4.293 4.550 0.002 0.000 0.280 177 Y C 1.494 177.200 175.900 -0.325 0.000 1.148 177 Y CA 2.127 60.039 58.100 -0.314 0.000 1.125 177 Y CB -0.344 37.803 38.460 -0.523 0.000 0.975 177 Y HN 0.187 nan 8.280 nan 0.000 0.492 178 F N -0.270 119.712 119.950 0.054 0.000 2.206 178 F HA -0.139 4.391 4.527 0.005 0.000 0.298 178 F C 2.149 177.813 175.800 -0.227 0.000 1.090 178 F CA 1.080 59.044 58.000 -0.059 0.000 1.323 178 F CB -0.992 38.028 39.000 0.034 0.000 1.028 178 F HN 0.042 nan 8.300 nan 0.000 0.492 179 L N -0.450 120.619 121.223 -0.257 0.000 2.141 179 L HA -0.184 4.158 4.340 0.003 0.000 0.209 179 L C 1.723 178.338 176.870 -0.425 0.000 1.094 179 L CA 1.028 55.490 54.840 -0.630 0.000 0.763 179 L CB -0.574 40.508 42.059 -1.628 0.000 0.908 179 L HN 0.006 nan 8.230 nan 0.000 0.437 180 D N 0.648 120.924 120.400 -0.206 0.000 2.348 180 D HA -0.097 4.545 4.640 0.003 0.000 0.216 180 D C 1.077 177.342 176.300 -0.057 0.000 0.970 180 D CA 0.911 54.918 54.000 0.011 0.000 0.889 180 D CB 0.119 40.926 40.800 0.010 0.000 0.912 180 D HN 0.475 nan 8.370 nan 0.000 0.524 181 K N -0.027 120.303 120.400 -0.117 0.000 3.239 181 K HA 0.276 4.598 4.320 0.003 0.000 0.204 181 K C 0.781 177.334 176.600 -0.078 0.000 1.126 181 K CA -0.152 56.074 56.287 -0.102 0.000 0.948 181 K CB 0.030 32.435 32.500 -0.158 0.000 0.818 181 K HN -0.078 nan 8.250 nan 0.000 0.480 182 I N 0.984 121.526 120.570 -0.046 0.000 2.286 182 I HA -0.242 3.930 4.170 0.003 0.000 0.248 182 I C 1.173 177.246 176.117 -0.072 0.000 1.115 182 I CA 1.138 62.434 61.300 -0.006 0.000 1.392 182 I CB -0.068 37.961 38.000 0.047 0.000 1.065 182 I HN 0.338 nan 8.210 nan 0.000 0.418 183 D N 0.423 120.780 120.400 -0.072 0.000 2.218 183 D HA -0.113 4.529 4.640 0.003 0.000 0.204 183 D C 2.300 178.511 176.300 -0.147 0.000 0.976 183 D CA 1.029 54.969 54.000 -0.101 0.000 0.853 183 D CB -0.044 40.722 40.800 -0.056 0.000 0.939 183 D HN 0.193 nan 8.370 nan 0.000 0.481 184 V N 0.897 120.718 119.914 -0.155 0.000 2.407 184 V HA -0.107 4.015 4.120 0.003 0.000 0.245 184 V C 2.434 178.266 176.094 -0.436 0.000 1.041 184 V CA 0.793 62.991 62.300 -0.170 0.000 1.040 184 V CB -0.122 31.648 31.823 -0.089 0.000 0.671 184 V HN 0.155 nan 8.190 nan 0.000 0.455 185 I N 0.977 121.175 120.570 -0.619 0.000 2.546 185 I HA -0.196 3.976 4.170 0.003 0.000 0.255 185 I C 2.500 178.202 176.117 -0.691 0.000 1.163 185 I CA 1.398 62.059 61.300 -1.065 0.000 1.457 185 I CB -0.420 37.224 38.000 -0.592 0.000 1.092 185 I HN 0.426 nan 8.210 nan 0.000 0.434 186 K N 0.585 120.619 120.400 -0.609 0.000 2.288 186 K HA -0.066 4.256 4.320 0.003 0.000 0.201 186 K C 0.693 177.013 176.600 -0.467 0.000 1.048 186 K CA 0.443 56.196 56.287 -0.890 0.000 0.956 186 K CB -0.155 31.654 32.500 -1.153 0.000 0.746 186 K HN 0.187 nan 8.250 nan 0.000 0.461 187 Q N 1.800 121.437 119.800 -0.273 0.000 2.386 187 Q HA -0.050 4.292 4.340 0.003 0.000 0.282 187 Q C 0.248 176.222 176.000 -0.042 0.000 1.050 187 Q CA 0.486 56.221 55.803 -0.114 0.000 0.918 187 Q CB 0.637 29.354 28.738 -0.035 0.000 1.266 187 Q HN 0.277 nan 8.270 nan 0.000 0.423 188 D N 0.969 121.354 120.400 -0.025 0.000 2.289 188 D HA -0.097 4.545 4.640 0.003 0.000 0.207 188 D C 0.518 176.833 176.300 0.024 0.000 0.966 188 D CA 0.959 54.959 54.000 0.001 0.000 0.868 188 D CB 0.064 40.859 40.800 -0.009 0.000 0.943 188 D HN 0.632 nan 8.370 nan 0.000 0.514 189 D N -1.057 119.360 120.400 0.029 0.000 2.358 189 D HA -0.079 4.563 4.640 0.003 0.000 0.224 189 D C 0.343 176.673 176.300 0.049 0.000 1.123 189 D CA -0.602 53.411 54.000 0.022 0.000 0.833 189 D CB -0.619 40.186 40.800 0.008 0.000 0.946 189 D HN 0.055 nan 8.370 nan 0.000 0.505 190 Y N 1.611 121.880 120.300 -0.052 0.000 2.632 190 Y HA 0.243 4.795 4.550 0.003 0.000 0.329 190 Y C -0.596 175.282 175.900 -0.036 0.000 1.174 190 Y CA -0.789 57.282 58.100 -0.048 0.000 1.469 190 Y CB 0.702 39.123 38.460 -0.064 0.000 1.242 190 Y HN -0.040 nan 8.280 nan 0.000 0.540 191 V N 9.680 129.265 119.914 -0.548 0.000 2.443 191 V HA 0.512 4.634 4.120 0.003 0.000 0.293 191 V C -2.562 173.106 176.094 -0.709 0.000 1.021 191 V CA -2.490 59.475 62.300 -0.558 0.000 0.848 191 V CB 1.309 32.992 31.823 -0.234 0.000 0.998 191 V HN 0.793 nan 8.190 nan 0.000 0.424 192 P HA 0.210 nan 4.420 nan 0.000 0.265 192 P C -0.185 177.040 177.300 -0.124 0.000 1.193 192 P CA 0.333 63.215 63.100 -0.363 0.000 0.765 192 P CB 0.563 32.133 31.700 -0.217 0.000 0.823 193 S N 1.443 117.155 115.700 0.020 0.000 2.671 193 S HA 0.196 4.668 4.470 0.003 0.000 0.272 193 S C 0.843 175.459 174.600 0.027 0.000 1.174 193 S CA -0.222 57.997 58.200 0.033 0.000 1.004 193 S CB 0.482 63.737 63.200 0.091 0.000 1.077 193 S HN 0.273 nan 8.310 nan 0.000 0.553 194 D N -0.029 120.377 120.400 0.010 0.000 2.149 194 D HA -0.022 4.620 4.640 0.003 0.000 0.201 194 D C 1.923 178.217 176.300 -0.010 0.000 0.972 194 D CA 1.123 55.114 54.000 -0.015 0.000 0.835 194 D CB -0.363 40.416 40.800 -0.035 0.000 0.966 194 D HN 0.598 nan 8.370 nan 0.000 0.476 195 Q N 0.557 120.369 119.800 0.019 0.000 2.224 195 Q HA -0.099 4.243 4.340 0.003 0.000 0.203 195 Q C 0.992 176.965 176.000 -0.045 0.000 0.970 195 Q CA 1.182 56.972 55.803 -0.021 0.000 0.865 195 Q CB -0.030 28.747 28.738 0.064 0.000 0.922 195 Q HN 0.151 nan 8.270 nan 0.000 0.445 196 D N -0.702 119.785 120.400 0.145 0.000 2.149 196 D HA -0.082 4.560 4.640 0.003 0.000 0.201 196 D C 1.587 178.021 176.300 0.222 0.000 0.972 196 D CA 0.833 55.027 54.000 0.322 0.000 0.835 196 D CB -0.020 41.029 40.800 0.415 0.000 0.966 196 D HN 0.295 nan 8.370 nan 0.000 0.476 197 L N 0.085 121.362 121.223 0.089 0.000 2.156 197 L HA -0.018 4.324 4.340 0.003 0.000 0.208 197 L C 2.274 179.146 176.870 0.003 0.000 1.095 197 L CA 0.474 55.336 54.840 0.037 0.000 0.770 197 L CB -0.219 41.833 42.059 -0.011 0.000 0.914 197 L HN 0.038 nan 8.230 nan 0.000 0.439 198 L N -0.712 120.486 121.223 -0.042 0.000 2.313 198 L HA -0.071 4.271 4.340 0.003 0.000 0.214 198 L C 2.676 179.485 176.870 -0.102 0.000 1.119 198 L CA 0.442 55.233 54.840 -0.082 0.000 0.809 198 L CB -0.303 41.688 42.059 -0.113 0.000 0.933 198 L HN 0.252 nan 8.230 nan 0.000 0.449 199 R N -0.375 120.051 120.500 -0.124 0.000 2.128 199 R HA 0.056 4.398 4.340 0.003 0.000 0.211 199 R C 0.944 177.325 176.300 0.134 0.000 1.067 199 R CA 0.144 56.145 56.100 -0.165 0.000 1.010 199 R CB -1.036 28.871 30.300 -0.654 0.000 0.922 199 R HN 0.249 nan 8.270 nan 0.000 0.457 200 C N 4.830 124.312 119.300 0.302 0.000 2.255 200 C HA -0.004 4.458 4.460 0.003 0.000 0.401 200 C C 1.015 176.075 174.990 0.117 0.000 1.529 200 C CA -0.388 58.771 59.018 0.235 0.000 1.418 200 C CB -0.993 26.806 27.740 0.098 0.000 2.522 200 C HN 0.176 nan 8.230 nan 0.000 0.616 201 R N 4.578 125.153 120.500 0.125 0.000 2.349 201 R HA 0.641 4.983 4.340 0.003 0.000 0.299 201 R C -1.383 174.946 176.300 0.049 0.000 1.027 201 R CA -0.179 55.967 56.100 0.076 0.000 0.958 201 R CB 1.275 31.628 30.300 0.088 0.000 1.047 201 R HN 0.659 nan 8.270 nan 0.000 0.468 202 V N 6.623 126.560 119.914 0.037 0.000 2.624 202 V HA 0.144 4.266 4.120 0.003 0.000 0.294 202 V C 0.004 176.125 176.094 0.044 0.000 1.077 202 V CA -0.846 61.472 62.300 0.030 0.000 0.905 202 V CB 1.761 33.588 31.823 0.006 0.000 1.025 202 V HN 0.782 nan 8.190 nan 0.000 0.440 203 L N 4.773 126.031 121.223 0.058 0.000 2.593 203 L HA 0.169 4.511 4.340 0.003 0.000 0.287 203 L C 0.490 177.424 176.870 0.107 0.000 1.243 203 L CA 1.103 55.990 54.840 0.079 0.000 0.890 203 L CB 0.781 42.885 42.059 0.075 0.000 1.134 203 L HN 0.766 nan 8.230 nan 0.000 0.502 204 T N 3.615 118.254 114.554 0.142 0.000 2.799 204 T HA 0.411 4.763 4.350 0.003 0.000 0.286 204 T C -0.328 174.502 174.700 0.216 0.000 0.973 204 T CA -0.500 61.738 62.100 0.230 0.000 1.035 204 T CB 1.132 70.151 68.868 0.252 0.000 0.932 204 T HN 0.647 nan 8.240 nan 0.000 0.469 205 S N 1.967 117.821 115.700 0.257 0.000 2.789 205 S HA 0.755 5.227 4.470 0.003 0.000 0.286 205 S C 0.299 174.923 174.600 0.040 0.000 1.153 205 S CA -0.400 57.883 58.200 0.140 0.000 1.084 205 S CB 1.136 64.407 63.200 0.119 0.000 1.036 205 S HN 1.337 nan 8.310 nan 0.000 0.484 206 G N 2.417 111.179 108.800 -0.064 0.000 2.603 206 G HA2 -0.080 3.882 3.960 0.003 0.000 0.686 206 G HA3 -0.080 3.882 3.960 0.003 0.000 0.686 206 G C -1.029 173.571 174.900 -0.500 0.000 1.286 206 G CA -1.075 43.883 45.100 -0.238 0.000 0.871 206 G HN 0.682 nan 8.290 nan 0.000 0.568 207 I N -0.101 120.176 120.570 -0.488 0.000 2.440 207 I HA 0.628 4.799 4.170 0.003 0.000 0.294 207 I C -0.321 175.377 176.117 -0.698 0.000 0.995 207 I CA -0.477 60.575 61.300 -0.412 0.000 1.306 207 I CB 1.087 39.054 38.000 -0.056 0.000 1.407 207 I HN 0.294 nan 8.210 nan 0.000 0.501 208 F N 3.242 123.262 119.950 0.115 0.000 2.529 208 F HA 0.373 4.901 4.527 0.003 0.000 0.320 208 F C 0.101 175.873 175.800 -0.046 0.000 1.118 208 F CA -0.916 57.106 58.000 0.038 0.000 0.915 208 F CB 1.613 40.623 39.000 0.017 0.000 1.161 208 F HN 0.392 nan 8.300 nan 0.000 0.445 209 E N 2.541 122.748 120.200 0.011 0.000 2.155 209 E HA 0.467 4.819 4.350 0.003 0.000 0.264 209 E C -1.353 175.110 176.600 -0.230 0.000 0.886 209 E CA -0.429 55.750 56.400 -0.368 0.000 0.752 209 E CB 1.380 30.752 29.700 -0.548 0.000 1.133 209 E HN 0.613 nan 8.360 nan 0.000 0.414 210 T N 3.965 118.394 114.554 -0.208 0.000 2.902 210 T HA 0.438 4.790 4.350 0.003 0.000 0.283 210 T C -0.519 174.132 174.700 -0.081 0.000 1.009 210 T CA -0.682 61.375 62.100 -0.073 0.000 1.051 210 T CB 1.300 70.191 68.868 0.038 0.000 0.999 210 T HN 0.372 nan 8.240 nan 0.000 0.474 211 K N 1.608 121.994 120.400 -0.023 0.000 2.375 211 K HA 0.767 5.089 4.320 0.003 0.000 0.249 211 K C -1.208 175.516 176.600 0.206 0.000 0.942 211 K CA -0.821 55.423 56.287 -0.070 0.000 0.806 211 K CB 1.937 34.298 32.500 -0.231 0.000 1.227 211 K HN 0.669 nan 8.250 nan 0.000 0.430 212 F N -1.671 118.307 119.950 0.047 0.000 2.807 212 F HA 0.396 4.925 4.527 0.003 0.000 0.316 212 F C -1.853 174.046 175.800 0.165 0.000 1.162 212 F CA -1.131 56.916 58.000 0.079 0.000 0.910 212 F CB 1.294 40.322 39.000 0.047 0.000 1.314 212 F HN 0.312 nan 8.300 nan 0.000 0.454 213 Q N 1.083 121.087 119.800 0.340 0.000 2.375 213 Q HA 0.772 5.114 4.340 0.003 0.000 0.271 213 Q C -1.754 174.390 176.000 0.239 0.000 1.074 213 Q CA -1.388 54.556 55.803 0.236 0.000 0.808 213 Q CB 3.482 32.303 28.738 0.138 0.000 1.327 213 Q HN 0.622 nan 8.270 nan 0.000 0.441 214 V N 2.282 122.332 119.914 0.226 0.000 2.439 214 V HA 0.180 4.302 4.120 0.003 0.000 0.277 214 V C -0.988 175.189 176.094 0.139 0.000 1.008 214 V CA -0.695 61.676 62.300 0.119 0.000 0.846 214 V CB 1.281 33.130 31.823 0.044 0.000 1.031 214 V HN 0.874 nan 8.190 nan 0.000 0.441 215 D N 3.353 123.813 120.400 0.099 0.000 2.775 215 D HA -0.166 4.476 4.640 0.003 0.000 0.235 215 D C 0.679 177.016 176.300 0.061 0.000 1.120 215 D CA 1.016 55.062 54.000 0.076 0.000 0.708 215 D CB -0.749 40.094 40.800 0.073 0.000 1.084 215 D HN 0.928 nan 8.370 nan 0.000 0.434 216 K N -2.517 117.919 120.400 0.060 0.000 3.117 216 K HA -0.212 4.110 4.320 0.003 0.000 0.269 216 K C -0.453 176.145 176.600 -0.003 0.000 1.098 216 K CA 0.778 57.084 56.287 0.031 0.000 0.785 216 K CB -1.386 31.126 32.500 0.019 0.000 1.242 216 K HN 0.258 nan 8.250 nan 0.000 0.491 217 V N 1.527 121.449 119.914 0.012 0.000 2.495 217 V HA 0.249 4.371 4.120 0.003 0.000 0.298 217 V C 0.186 176.184 176.094 -0.159 0.000 1.031 217 V CA -1.010 61.226 62.300 -0.108 0.000 0.871 217 V CB 1.833 33.625 31.823 -0.051 0.000 0.988 217 V HN 0.174 nan 8.190 nan 0.000 0.432 218 N N 3.645 122.128 118.700 -0.362 0.000 2.499 218 N HA 0.544 5.285 4.740 0.003 0.000 0.281 218 N C -1.137 174.007 175.510 -0.609 0.000 1.098 218 N CA 0.010 52.870 53.050 -0.316 0.000 0.979 218 N CB 1.313 39.693 38.487 -0.177 0.000 1.121 218 N HN 0.457 nan 8.380 nan 0.000 0.466 219 F N 0.709 120.462 119.950 -0.328 0.000 2.536 219 F HA 0.267 4.796 4.527 0.004 0.000 0.322 219 F C 0.406 176.070 175.800 -0.228 0.000 1.144 219 F CA -0.650 57.103 58.000 -0.412 0.000 0.924 219 F CB 1.404 39.782 39.000 -1.037 0.000 1.181 219 F HN 0.304 nan 8.300 nan 0.000 0.438 220 H N 4.588 123.631 119.070 -0.045 0.000 2.638 220 H HA 0.389 4.947 4.556 0.003 0.000 0.303 220 H C -0.625 174.725 175.328 0.036 0.000 1.034 220 H CA -0.690 55.328 56.048 -0.050 0.000 1.225 220 H CB 1.872 31.646 29.762 0.020 0.000 1.394 220 H HN 0.560 nan 8.280 nan 0.000 0.477 221 M N 3.623 123.262 119.600 0.064 0.000 2.318 221 M HA 0.350 4.832 4.480 0.003 0.000 0.347 221 M C -1.564 174.676 176.300 -0.100 0.000 1.175 221 M CA -0.562 54.830 55.300 0.153 0.000 1.075 221 M CB 0.742 33.505 32.600 0.271 0.000 1.614 221 M HN 0.349 nan 8.290 nan 0.000 0.456 222 F N 2.392 122.418 119.950 0.128 0.000 2.477 222 F HA 0.358 4.887 4.527 0.003 0.000 0.335 222 F C -0.496 175.337 175.800 0.055 0.000 1.130 222 F CA -0.876 57.179 58.000 0.091 0.000 0.948 222 F CB 1.362 40.403 39.000 0.068 0.000 1.154 222 F HN 0.450 nan 8.300 nan 0.000 0.439 223 D N 3.358 123.895 120.400 0.228 0.000 2.256 223 D HA 0.578 5.220 4.640 0.003 0.000 0.240 223 D C -0.999 175.399 176.300 0.163 0.000 1.062 223 D CA -0.351 53.752 54.000 0.171 0.000 0.832 223 D CB 1.534 42.454 40.800 0.200 0.000 1.135 223 D HN 0.337 nan 8.370 nan 0.000 0.484 224 V N 0.769 120.732 119.914 0.081 0.000 3.158 224 V HA 0.948 5.070 4.120 0.003 0.000 0.315 224 V C 0.668 176.878 176.094 0.193 0.000 1.148 224 V CA -0.945 61.418 62.300 0.105 0.000 1.042 224 V CB 1.257 33.102 31.823 0.037 0.000 1.101 224 V HN 0.545 nan 8.190 nan 0.000 0.448 225 G N -0.168 108.799 108.800 0.277 0.000 2.432 225 G HA2 0.481 4.443 3.960 0.003 0.000 0.257 225 G HA3 0.481 4.443 3.960 0.003 0.000 0.257 225 G C 0.736 175.886 174.900 0.417 0.000 1.238 225 G CA 0.049 45.313 45.100 0.273 0.000 0.838 225 G HN 1.483 nan 8.290 nan 0.000 0.547 226 G N 0.575 109.560 108.800 0.307 0.000 2.796 226 G HA2 0.069 4.031 3.960 0.003 0.000 0.210 226 G HA3 0.069 4.031 3.960 0.003 0.000 0.210 226 G C 0.755 175.800 174.900 0.242 0.000 1.146 226 G CA -0.169 45.154 45.100 0.372 0.000 0.779 226 G HN 0.596 nan 8.290 nan 0.000 0.535 227 Q N 0.215 120.107 119.800 0.154 0.000 2.364 227 Q HA 0.215 4.557 4.340 0.003 0.000 0.267 227 Q C 1.184 177.200 176.000 0.026 0.000 0.999 227 Q CA -0.384 55.471 55.803 0.087 0.000 0.886 227 Q CB 1.030 29.811 28.738 0.073 0.000 1.243 227 Q HN 0.230 nan 8.270 nan 0.000 0.415 228 R N 1.647 122.149 120.500 0.004 0.000 2.190 228 R HA -0.273 4.069 4.340 0.003 0.000 0.255 228 R C 1.184 177.431 176.300 -0.088 0.000 1.143 228 R CA 2.097 58.167 56.100 -0.050 0.000 0.965 228 R CB -0.183 30.107 30.300 -0.017 0.000 0.889 228 R HN 0.709 nan 8.270 nan 0.000 0.448 229 D N 0.139 120.511 120.400 -0.047 0.000 2.097 229 D HA -0.128 4.514 4.640 0.003 0.000 0.197 229 D C 1.839 178.095 176.300 -0.073 0.000 0.984 229 D CA 0.979 54.948 54.000 -0.050 0.000 0.826 229 D CB -0.198 40.592 40.800 -0.017 0.000 0.973 229 D HN 0.252 nan 8.370 nan 0.000 0.460 230 E N 0.978 121.154 120.200 -0.040 0.000 2.267 230 E HA -0.148 4.204 4.350 0.003 0.000 0.197 230 E C 2.063 178.591 176.600 -0.120 0.000 0.998 230 E CA 0.352 56.743 56.400 -0.015 0.000 0.830 230 E CB -0.224 29.527 29.700 0.085 0.000 0.751 230 E HN 0.401 nan 8.360 nan 0.000 0.491 231 R N 0.834 121.119 120.500 -0.358 0.000 2.159 231 R HA -0.130 4.212 4.340 0.003 0.000 0.237 231 R C 2.387 178.290 176.300 -0.660 0.000 1.131 231 R CA 1.344 56.849 56.100 -0.991 0.000 0.982 231 R CB -0.522 29.107 30.300 -1.117 0.000 0.868 231 R HN 0.239 nan 8.270 nan 0.000 0.453 232 R N 1.387 121.695 120.500 -0.321 0.000 2.249 232 R HA -0.134 4.208 4.340 0.003 0.000 0.230 232 R C 1.186 177.395 176.300 -0.152 0.000 1.121 232 R CA 1.432 57.413 56.100 -0.199 0.000 0.997 232 R CB -0.223 30.002 30.300 -0.125 0.000 0.867 232 R HN 0.212 nan 8.270 nan 0.000 0.465 233 K N -0.292 120.047 120.400 -0.101 0.000 2.262 233 K HA -0.014 4.308 4.320 0.003 0.000 0.200 233 K C 1.519 178.151 176.600 0.053 0.000 1.049 233 K CA 0.620 56.897 56.287 -0.017 0.000 0.979 233 K CB -0.040 32.480 32.500 0.034 0.000 0.773 233 K HN 0.115 nan 8.250 nan 0.000 0.474 234 W N 1.779 122.976 121.300 -0.172 0.000 2.290 234 W HA -0.244 4.418 4.660 0.003 0.000 0.323 234 W C 2.034 178.200 176.519 -0.589 0.000 1.260 234 W CA 0.335 57.546 57.345 -0.224 0.000 1.266 234 W CB -1.339 28.067 29.460 -0.091 0.000 1.149 234 W HN 0.065 nan 8.180 nan 0.000 0.482 235 I N 1.137 121.331 120.570 -0.626 0.000 2.147 235 I HA -0.425 3.747 4.170 0.003 0.000 0.245 235 I C 2.314 178.103 176.117 -0.547 0.000 1.059 235 I CA 2.215 62.935 61.300 -0.967 0.000 1.320 235 I CB -0.860 36.804 38.000 -0.560 0.000 1.021 235 I HN 0.189 nan 8.210 nan 0.000 0.415 236 Q N -0.891 118.725 119.800 -0.306 0.000 2.308 236 Q HA -0.226 4.116 4.340 0.003 0.000 0.209 236 Q C 2.058 177.954 176.000 -0.174 0.000 0.985 236 Q CA 1.682 57.367 55.803 -0.198 0.000 0.881 236 Q CB -0.430 28.230 28.738 -0.131 0.000 0.917 236 Q HN 0.626 nan 8.270 nan 0.000 0.443 237 C N -0.755 118.449 119.300 -0.160 0.000 2.906 237 C HA 0.155 4.617 4.460 0.003 0.000 0.274 237 C C 1.803 176.836 174.990 0.072 0.000 1.257 237 C CA -0.690 58.226 59.018 -0.171 0.000 1.695 237 C CB -0.698 26.887 27.740 -0.258 0.000 1.958 237 C HN 0.390 nan 8.230 nan 0.000 0.619 238 F N 1.983 121.865 119.950 -0.114 0.000 2.102 238 F HA -0.042 4.487 4.527 0.003 0.000 0.298 238 F C 1.521 177.277 175.800 -0.073 0.000 1.105 238 F CA 0.661 58.624 58.000 -0.061 0.000 1.239 238 F CB -1.167 37.818 39.000 -0.024 0.000 0.991 238 F HN 0.304 nan 8.300 nan 0.000 0.474 239 N N 0.954 119.704 118.700 0.084 0.000 2.468 239 N HA -0.083 4.659 4.740 0.003 0.000 0.265 239 N C -0.670 174.834 175.510 -0.009 0.000 1.199 239 N CA 0.350 53.407 53.050 0.012 0.000 0.928 239 N CB 0.183 38.646 38.487 -0.039 0.000 1.059 239 N HN 0.119 nan 8.380 nan 0.000 0.467 240 D N 1.124 121.523 120.400 -0.002 0.000 2.809 240 D HA -0.162 4.480 4.640 0.003 0.000 0.234 240 D C -1.130 175.166 176.300 -0.006 0.000 1.111 240 D CA 0.357 54.353 54.000 -0.006 0.000 0.726 240 D CB -0.743 40.050 40.800 -0.012 0.000 1.089 240 D HN 0.171 nan 8.370 nan 0.000 0.436 241 V N 0.160 120.074 119.914 -0.000 0.000 2.472 241 V HA 0.388 4.510 4.120 0.003 0.000 0.290 241 V C 1.553 177.661 176.094 0.023 0.000 1.037 241 V CA 0.330 62.637 62.300 0.011 0.000 0.908 241 V CB 1.832 33.657 31.823 0.004 0.000 0.985 241 V HN 0.305 nan 8.190 nan 0.000 0.454 242 T N 5.118 119.698 114.554 0.042 0.000 2.732 242 T HA 0.248 4.600 4.350 0.003 0.000 0.261 242 T C 0.390 175.113 174.700 0.038 0.000 1.040 242 T CA 1.423 63.533 62.100 0.017 0.000 1.145 242 T CB 0.052 68.915 68.868 -0.008 0.000 0.866 242 T HN 1.001 nan 8.240 nan 0.000 0.427 243 A N -0.397 122.468 122.820 0.075 0.000 2.609 243 A HA 0.737 5.059 4.320 0.003 0.000 0.291 243 A C -1.734 175.913 177.584 0.105 0.000 1.096 243 A CA -0.740 51.357 52.037 0.100 0.000 0.684 243 A CB 1.083 20.151 19.000 0.112 0.000 1.282 243 A HN 0.292 nan 8.150 nan 0.000 0.412 244 I N 1.010 121.649 120.570 0.114 0.000 2.433 244 I HA 0.407 4.579 4.170 0.003 0.000 0.292 244 I C -0.907 175.266 176.117 0.094 0.000 1.001 244 I CA -0.474 60.885 61.300 0.098 0.000 1.119 244 I CB 1.706 39.769 38.000 0.104 0.000 1.289 244 I HN 0.475 nan 8.210 nan 0.000 0.438 245 I N 6.447 127.021 120.570 0.006 0.000 2.330 245 I HA 0.220 4.392 4.170 0.003 0.000 0.286 245 I C -0.787 175.250 176.117 -0.134 0.000 1.025 245 I CA -0.398 60.808 61.300 -0.156 0.000 1.197 245 I CB 0.836 38.628 38.000 -0.348 0.000 1.358 245 I HN 0.391 nan 8.210 nan 0.000 0.467 246 F N 7.784 127.629 119.950 -0.176 0.000 2.371 246 F HA 0.453 4.981 4.527 0.002 0.000 0.363 246 F C -0.129 175.563 175.800 -0.180 0.000 1.122 246 F CA -0.458 57.476 58.000 -0.110 0.000 1.129 246 F CB 0.849 39.870 39.000 0.034 0.000 1.173 246 F HN 0.053 nan 8.300 nan 0.000 0.489 247 V N 6.492 126.113 119.914 -0.489 0.000 2.567 247 V HA 0.550 4.672 4.120 0.003 0.000 0.289 247 V C -0.434 175.474 176.094 -0.309 0.000 1.049 247 V CA -0.667 61.469 62.300 -0.274 0.000 0.969 247 V CB 1.471 33.184 31.823 -0.183 0.000 0.995 247 V HN 0.507 nan 8.190 nan 0.000 0.471 248 V N 2.730 122.568 119.914 -0.127 0.000 2.733 248 V HA 0.582 4.704 4.120 0.003 0.000 0.306 248 V C 0.188 176.278 176.094 -0.007 0.000 1.084 248 V CA -0.697 61.563 62.300 -0.067 0.000 0.905 248 V CB 2.003 33.736 31.823 -0.148 0.000 1.010 248 V HN 0.971 nan 8.190 nan 0.000 0.424 249 A N 2.797 125.636 122.820 0.032 0.000 2.915 249 A HA 0.378 4.699 4.320 0.003 0.000 0.292 249 A C 1.447 179.066 177.584 0.058 0.000 1.632 249 A CA 0.123 52.181 52.037 0.036 0.000 1.337 249 A CB -0.321 18.698 19.000 0.031 0.000 1.111 249 A HN 0.919 nan 8.150 nan 0.000 0.569 250 S N 1.203 116.936 115.700 0.055 0.000 2.407 250 S HA -0.232 4.240 4.470 0.003 0.000 0.235 250 S C 2.205 176.872 174.600 0.112 0.000 1.036 250 S CA 2.073 60.319 58.200 0.077 0.000 1.013 250 S CB -0.247 62.990 63.200 0.063 0.000 0.820 250 S HN 1.104 nan 8.310 nan 0.000 0.476 251 S N 0.832 116.577 115.700 0.074 0.000 2.561 251 S HA 0.106 4.578 4.470 0.003 0.000 0.225 251 S C 1.148 175.696 174.600 -0.087 0.000 0.977 251 S CA 0.241 58.470 58.200 0.049 0.000 0.926 251 S CB -0.199 62.997 63.200 -0.007 0.000 0.769 251 S HN 0.305 nan 8.310 nan 0.000 0.533 252 S N 1.946 117.622 115.700 -0.041 0.000 2.763 252 S HA 0.181 4.653 4.470 0.003 0.000 0.237 252 S C 0.898 175.439 174.600 -0.098 0.000 0.966 252 S CA -0.360 57.775 58.200 -0.109 0.000 1.017 252 S CB -0.865 62.319 63.200 -0.027 0.000 0.780 252 S HN 0.844 nan 8.310 nan 0.000 0.476 253 Y N 1.949 122.189 120.300 -0.101 0.000 2.293 253 Y HA -0.009 4.542 4.550 0.003 0.000 0.291 253 Y C 1.393 177.044 175.900 -0.415 0.000 1.137 253 Y CA 1.117 59.157 58.100 -0.100 0.000 1.202 253 Y CB -0.879 37.522 38.460 -0.097 0.000 0.990 253 Y HN 0.324 nan 8.280 nan 0.000 0.537 254 N N 0.539 118.670 118.700 -0.949 0.000 2.322 254 N HA 0.149 4.891 4.740 0.003 0.000 0.216 254 N C -0.570 174.649 175.510 -0.485 0.000 1.144 254 N CA 0.088 52.466 53.050 -1.120 0.000 0.830 254 N CB -0.243 37.715 38.487 -0.881 0.000 1.034 254 N HN 0.458 nan 8.380 nan 0.000 0.484 255 M N -0.192 119.232 119.600 -0.293 0.000 2.727 255 M HA 0.523 5.005 4.480 0.003 0.000 0.300 255 M C -0.676 175.613 176.300 -0.018 0.000 1.246 255 M CA -1.250 53.973 55.300 -0.128 0.000 0.835 255 M CB 2.913 35.431 32.600 -0.137 0.000 1.755 255 M HN -0.056 nan 8.290 nan 0.000 0.473 256 V N -0.574 119.345 119.914 0.008 0.000 2.914 256 V HA 0.697 4.819 4.120 0.003 0.000 0.314 256 V C -0.318 175.803 176.094 0.044 0.000 1.084 256 V CA -1.175 61.152 62.300 0.045 0.000 0.963 256 V CB 1.550 33.407 31.823 0.056 0.000 1.025 256 V HN 0.885 nan 8.190 nan 0.000 0.432 257 I N 0.373 120.979 120.570 0.059 0.000 2.836 257 I HA 0.402 4.574 4.170 0.003 0.000 0.285 257 I C 1.422 177.572 176.117 0.055 0.000 1.174 257 I CA -0.249 61.087 61.300 0.061 0.000 1.405 257 I CB 0.523 38.566 38.000 0.072 0.000 1.385 257 I HN 0.702 nan 8.210 nan 0.000 0.594 258 R N 2.425 122.958 120.500 0.055 0.000 2.075 258 R HA -0.127 4.215 4.340 0.003 0.000 0.232 258 R C 1.871 178.200 176.300 0.049 0.000 1.126 258 R CA 1.962 58.094 56.100 0.053 0.000 0.963 258 R CB -0.340 29.993 30.300 0.054 0.000 0.858 258 R HN 0.763 nan 8.270 nan 0.000 0.435 259 E N 0.500 120.729 120.200 0.049 0.000 2.136 259 E HA -0.250 4.102 4.350 0.003 0.000 0.202 259 E C 1.169 177.791 176.600 0.038 0.000 1.019 259 E CA 2.152 58.577 56.400 0.042 0.000 0.819 259 E CB -0.075 29.649 29.700 0.041 0.000 0.739 259 E HN 0.635 nan 8.360 nan 0.000 0.458 260 D N -3.534 116.891 120.400 0.041 0.000 2.448 260 D HA 0.065 4.707 4.640 0.003 0.000 0.256 260 D C 0.093 176.417 176.300 0.041 0.000 1.108 260 D CA -0.145 53.878 54.000 0.038 0.000 0.848 260 D CB 0.191 41.012 40.800 0.035 0.000 1.281 260 D HN -0.060 nan 8.370 nan 0.000 0.509 261 N N 0.321 119.049 118.700 0.047 0.000 2.815 261 N HA -0.165 4.577 4.740 0.003 0.000 0.249 261 N C 0.021 175.561 175.510 0.050 0.000 1.114 261 N CA 1.027 54.107 53.050 0.050 0.000 0.717 261 N CB -0.729 37.789 38.487 0.051 0.000 1.074 261 N HN 0.597 nan 8.380 nan 0.000 0.555 262 Q N -2.221 117.609 119.800 0.050 0.000 2.486 262 Q HA 0.076 4.418 4.340 0.003 0.000 0.204 262 Q C -0.244 175.789 176.000 0.055 0.000 0.736 262 Q CA 0.105 55.938 55.803 0.049 0.000 0.933 262 Q CB 0.077 28.839 28.738 0.040 0.000 1.308 262 Q HN 0.213 nan 8.270 nan 0.000 0.469 263 T N 3.474 118.061 114.554 0.056 0.000 2.867 263 T HA 0.006 4.358 4.350 0.003 0.000 0.297 263 T C 0.176 174.924 174.700 0.080 0.000 0.989 263 T CA 0.090 62.228 62.100 0.064 0.000 1.159 263 T CB 0.152 69.061 68.868 0.067 0.000 0.928 263 T HN 0.130 nan 8.240 nan 0.000 0.538 264 N N 2.982 121.736 118.700 0.091 0.000 2.447 264 N HA -0.033 4.708 4.740 0.003 0.000 0.263 264 N C 1.469 177.066 175.510 0.146 0.000 1.226 264 N CA -0.218 52.904 53.050 0.121 0.000 0.906 264 N CB 0.494 39.061 38.487 0.133 0.000 1.060 264 N HN 0.473 nan 8.380 nan 0.000 0.468 265 R N 2.431 123.006 120.500 0.125 0.000 2.119 265 R HA -0.199 4.143 4.340 0.003 0.000 0.246 265 R C 1.688 178.100 176.300 0.187 0.000 1.146 265 R CA 1.128 57.306 56.100 0.130 0.000 0.962 265 R CB -0.557 29.791 30.300 0.080 0.000 0.863 265 R HN 0.559 nan 8.270 nan 0.000 0.442 266 L N 1.332 122.697 121.223 0.236 0.000 2.056 266 L HA -0.153 4.189 4.340 0.003 0.000 0.207 266 L C 2.432 179.475 176.870 0.288 0.000 1.078 266 L CA 1.765 56.765 54.840 0.267 0.000 0.749 266 L CB -0.667 41.542 42.059 0.250 0.000 0.901 266 L HN 0.038 nan 8.230 nan 0.000 0.433 267 Q N 0.068 120.073 119.800 0.343 0.000 2.061 267 Q HA -0.278 4.064 4.340 0.003 0.000 0.204 267 Q C 2.190 178.308 176.000 0.196 0.000 0.984 267 Q CA 2.173 58.130 55.803 0.256 0.000 0.846 267 Q CB -0.335 28.512 28.738 0.181 0.000 0.902 267 Q HN 0.604 nan 8.270 nan 0.000 0.421 268 E N -0.348 119.969 120.200 0.194 0.000 2.070 268 E HA -0.206 4.146 4.350 0.003 0.000 0.197 268 E C 1.702 178.466 176.600 0.273 0.000 1.004 268 E CA 1.799 58.317 56.400 0.196 0.000 0.805 268 E CB -0.642 29.161 29.700 0.172 0.000 0.744 268 E HN 0.410 nan 8.360 nan 0.000 0.451 269 A N 0.529 123.542 122.820 0.323 0.000 1.865 269 A HA -0.187 4.135 4.320 0.003 0.000 0.217 269 A C 2.380 180.290 177.584 0.543 0.000 1.191 269 A CA 1.744 54.081 52.037 0.500 0.000 0.623 269 A CB -1.028 18.292 19.000 0.534 0.000 0.826 269 A HN 0.361 nan 8.150 nan 0.000 0.444 270 L N -0.163 121.219 121.223 0.264 0.000 2.013 270 L HA -0.286 4.056 4.340 0.003 0.000 0.212 270 L C 2.461 179.427 176.870 0.160 0.000 1.073 270 L CA 1.625 56.465 54.840 -0.002 0.000 0.753 270 L CB -0.670 41.273 42.059 -0.194 0.000 0.890 270 L HN 0.415 nan 8.230 nan 0.000 0.432 271 N N -0.237 118.568 118.700 0.176 0.000 2.084 271 N HA -0.197 4.545 4.740 0.003 0.000 0.190 271 N C 1.746 177.386 175.510 0.217 0.000 1.030 271 N CA 1.153 54.299 53.050 0.160 0.000 0.849 271 N CB -0.555 38.016 38.487 0.140 0.000 1.012 271 N HN 0.131 nan 8.380 nan 0.000 0.423 272 L N 0.399 121.818 121.223 0.326 0.000 2.079 272 L HA -0.088 4.254 4.340 0.003 0.000 0.210 272 L C 2.034 179.153 176.870 0.415 0.000 1.081 272 L CA 1.337 56.441 54.840 0.439 0.000 0.752 272 L CB -0.865 41.564 42.059 0.617 0.000 0.896 272 L HN 0.057 nan 8.230 nan 0.000 0.433 273 F N 0.550 120.560 119.950 0.101 0.000 2.113 273 F HA -0.200 4.330 4.527 0.005 0.000 0.297 273 F C 2.558 178.327 175.800 -0.051 0.000 1.103 273 F CA 2.131 59.918 58.000 -0.356 0.000 1.248 273 F CB -0.467 38.357 39.000 -0.293 0.000 0.999 273 F HN 0.086 nan 8.300 nan 0.000 0.475 274 K N -0.380 119.996 120.400 -0.040 0.000 2.209 274 K HA -0.134 4.188 4.320 0.003 0.000 0.204 274 K C 2.144 178.734 176.600 -0.017 0.000 1.048 274 K CA 1.447 57.684 56.287 -0.083 0.000 0.940 274 K CB -0.192 32.319 32.500 0.018 0.000 0.729 274 K HN 0.259 nan 8.250 nan 0.000 0.451 275 S N 0.639 116.370 115.700 0.052 0.000 2.395 275 S HA -0.008 4.463 4.470 0.003 0.000 0.225 275 S C 1.710 176.371 174.600 0.102 0.000 1.027 275 S CA 0.564 58.819 58.200 0.092 0.000 0.965 275 S CB 0.014 63.307 63.200 0.154 0.000 0.812 275 S HN 0.239 nan 8.310 nan 0.000 0.482 276 I N 0.462 121.098 120.570 0.109 0.000 2.333 276 I HA -0.088 4.084 4.170 0.003 0.000 0.246 276 I C 2.075 178.182 176.117 -0.017 0.000 1.106 276 I CA 0.861 62.231 61.300 0.117 0.000 1.411 276 I CB -1.109 37.022 38.000 0.219 0.000 1.082 276 I HN 0.553 nan 8.210 nan 0.000 0.420 277 W N 2.512 123.575 121.300 -0.395 0.000 2.358 277 W HA -0.197 4.466 4.660 0.005 0.000 0.303 277 W C 1.202 177.631 176.519 -0.149 0.000 1.208 277 W CA 1.111 58.205 57.345 -0.418 0.000 1.274 277 W CB -0.065 28.902 29.460 -0.821 0.000 1.138 277 W HN 0.186 nan 8.180 nan 0.000 0.515 278 N N 1.009 119.617 118.700 -0.154 0.000 2.276 278 N HA -0.045 4.697 4.740 0.003 0.000 0.212 278 N C -0.029 175.376 175.510 -0.175 0.000 1.127 278 N CA 0.087 53.014 53.050 -0.204 0.000 0.834 278 N CB -0.545 37.888 38.487 -0.091 0.000 1.014 278 N HN 0.117 nan 8.380 nan 0.000 0.491 279 N N 1.901 120.521 118.700 -0.133 0.000 2.454 279 N HA -0.053 4.689 4.740 0.003 0.000 0.254 279 N C 1.384 176.774 175.510 -0.200 0.000 1.228 279 N CA 0.077 53.070 53.050 -0.094 0.000 0.900 279 N CB 1.029 39.531 38.487 0.025 0.000 1.089 279 N HN 0.296 nan 8.380 nan 0.000 0.449 280 R N 2.677 122.983 120.500 -0.322 0.000 2.189 280 R HA -0.027 4.315 4.340 0.003 0.000 0.223 280 R C 0.850 176.922 176.300 -0.381 0.000 1.092 280 R CA 0.934 56.763 56.100 -0.452 0.000 0.989 280 R CB -0.031 29.861 30.300 -0.681 0.000 0.876 280 R HN 0.622 nan 8.270 nan 0.000 0.457 281 W N 0.689 121.972 121.300 -0.028 0.000 3.114 281 W HA 0.292 4.954 4.660 0.003 0.000 0.279 281 W C 0.703 177.143 176.519 -0.132 0.000 1.277 281 W CA -0.147 57.187 57.345 -0.018 0.000 1.630 281 W CB 0.261 29.812 29.460 0.151 0.000 1.087 281 W HN 0.024 nan 8.180 nan 0.000 0.637 282 L N 0.267 121.459 121.223 -0.052 0.000 3.110 282 L HA 0.273 4.615 4.340 0.003 0.000 0.266 282 L C 1.915 178.640 176.870 -0.242 0.000 1.257 282 L CA -0.208 54.533 54.840 -0.165 0.000 1.038 282 L CB -0.109 41.798 42.059 -0.254 0.000 1.395 282 L HN -0.218 nan 8.230 nan 0.000 0.566 283 R N 0.497 120.805 120.500 -0.321 0.000 2.105 283 R HA -0.104 4.238 4.340 0.003 0.000 0.239 283 R C 1.380 177.173 176.300 -0.846 0.000 1.135 283 R CA 1.874 57.617 56.100 -0.594 0.000 0.967 283 R CB -0.234 29.815 30.300 -0.417 0.000 0.861 283 R HN 0.396 nan 8.270 nan 0.000 0.442 284 T N -1.799 112.506 114.554 -0.415 0.000 3.269 284 T HA 0.333 4.685 4.350 0.003 0.000 0.269 284 T C 0.158 174.821 174.700 -0.063 0.000 0.993 284 T CA -0.380 61.560 62.100 -0.267 0.000 0.909 284 T CB 0.119 68.894 68.868 -0.156 0.000 1.115 284 T HN -0.148 nan 8.240 nan 0.000 0.543 285 I N 2.155 122.737 120.570 0.019 0.000 2.355 285 I HA 0.393 4.565 4.170 0.003 0.000 0.288 285 I C 0.316 176.549 176.117 0.193 0.000 0.999 285 I CA -0.723 60.631 61.300 0.090 0.000 1.163 285 I CB 1.199 39.208 38.000 0.015 0.000 1.316 285 I HN 0.182 nan 8.210 nan 0.000 0.454 286 S N 4.918 120.740 115.700 0.204 0.000 2.585 286 S HA 0.416 4.888 4.470 0.003 0.000 0.273 286 S C 0.091 174.850 174.600 0.265 0.000 1.339 286 S CA -0.417 57.940 58.200 0.262 0.000 1.028 286 S CB 1.324 64.761 63.200 0.394 0.000 0.906 286 S HN 0.355 nan 8.310 nan 0.000 0.528 287 V N 4.053 124.153 119.914 0.310 0.000 2.378 287 V HA 0.379 4.501 4.120 0.003 0.000 0.288 287 V C -0.221 176.056 176.094 0.305 0.000 1.016 287 V CA -0.502 61.979 62.300 0.303 0.000 0.840 287 V CB 1.190 33.235 31.823 0.370 0.000 0.994 287 V HN 0.728 nan 8.190 nan 0.000 0.431 288 I N 5.703 126.438 120.570 0.276 0.000 2.337 288 I HA 0.266 4.438 4.170 0.003 0.000 0.291 288 I C -0.411 175.820 176.117 0.190 0.000 1.046 288 I CA -0.385 61.093 61.300 0.296 0.000 1.324 288 I CB 1.318 39.470 38.000 0.254 0.000 1.409 288 I HN 0.407 nan 8.210 nan 0.000 0.494 289 L N 8.480 129.820 121.223 0.194 0.000 2.262 289 L HA 0.454 4.796 4.340 0.003 0.000 0.288 289 L C -0.980 176.033 176.870 0.239 0.000 1.035 289 L CA 0.043 54.924 54.840 0.068 0.000 0.820 289 L CB 0.306 42.232 42.059 -0.223 0.000 1.204 289 L HN 0.202 nan 8.230 nan 0.000 0.424 290 F N 6.154 126.065 119.950 -0.065 0.000 2.375 290 F HA 0.304 4.835 4.527 0.006 0.000 0.362 290 F C 0.392 176.105 175.800 -0.145 0.000 1.129 290 F CA -0.908 57.048 58.000 -0.073 0.000 1.154 290 F CB 0.648 39.618 39.000 -0.050 0.000 1.205 290 F HN 0.316 nan 8.300 nan 0.000 0.513 291 L N 4.194 125.413 121.223 -0.006 0.000 2.437 291 L HA 0.111 4.453 4.340 0.003 0.000 0.243 291 L C 0.707 177.594 176.870 0.029 0.000 1.346 291 L CA -0.372 54.434 54.840 -0.056 0.000 1.233 291 L CB -0.827 41.192 42.059 -0.066 0.000 1.436 291 L HN 0.472 nan 8.230 nan 0.000 0.416 292 N N 2.308 121.030 118.700 0.037 0.000 2.297 292 N HA -0.027 4.715 4.740 0.003 0.000 0.232 292 N C 0.285 175.809 175.510 0.024 0.000 1.311 292 N CA 0.314 53.385 53.050 0.035 0.000 0.897 292 N CB 0.404 38.928 38.487 0.060 0.000 1.137 292 N HN 0.290 nan 8.380 nan 0.000 0.449 293 K N -0.417 119.990 120.400 0.011 0.000 3.125 293 K HA -0.207 4.115 4.320 0.003 0.000 0.268 293 K C 0.256 176.863 176.600 0.011 0.000 1.078 293 K CA 0.172 56.462 56.287 0.005 0.000 0.775 293 K CB -0.883 31.621 32.500 0.007 0.000 1.253 293 K HN 0.563 nan 8.250 nan 0.000 0.486 294 Q N 0.900 120.705 119.800 0.009 0.000 2.124 294 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 294 Q C 1.777 177.772 176.000 -0.008 0.000 0.977 294 Q CA 2.285 58.090 55.803 0.003 0.000 0.850 294 Q CB -0.051 28.687 28.738 0.000 0.000 0.901 294 Q HN 0.669 nan 8.270 nan 0.000 0.429 295 D N 0.367 120.762 120.400 -0.009 0.000 2.092 295 D HA -0.201 4.441 4.640 0.003 0.000 0.193 295 D C 2.017 178.320 176.300 0.005 0.000 0.994 295 D CA 1.135 55.132 54.000 -0.005 0.000 0.828 295 D CB -0.834 39.962 40.800 -0.007 0.000 0.963 295 D HN 0.262 nan 8.370 nan 0.000 0.450 296 L N -0.473 120.753 121.223 0.005 0.000 2.201 296 L HA -0.072 4.270 4.340 0.003 0.000 0.212 296 L C 2.676 179.556 176.870 0.015 0.000 1.105 296 L CA 0.330 55.174 54.840 0.006 0.000 0.775 296 L CB -0.440 41.616 42.059 -0.006 0.000 0.913 296 L HN 0.052 nan 8.230 nan 0.000 0.440 297 L N 0.441 121.680 121.223 0.027 0.000 1.994 297 L HA -0.132 4.210 4.340 0.003 0.000 0.208 297 L C 2.701 179.604 176.870 0.055 0.000 1.071 297 L CA 2.029 56.907 54.840 0.063 0.000 0.745 297 L CB -0.656 41.433 42.059 0.051 0.000 0.892 297 L HN 0.124 nan 8.230 nan 0.000 0.431 298 A N -0.791 122.042 122.820 0.022 0.000 1.908 298 A HA -0.295 4.027 4.320 0.003 0.000 0.218 298 A C 2.330 179.932 177.584 0.029 0.000 1.181 298 A CA 1.939 53.986 52.037 0.016 0.000 0.627 298 A CB -0.842 18.156 19.000 -0.003 0.000 0.818 298 A HN 0.659 nan 8.150 nan 0.000 0.445 299 E N -0.189 120.027 120.200 0.028 0.000 2.077 299 E HA -0.230 4.122 4.350 0.003 0.000 0.193 299 E C 2.018 178.639 176.600 0.036 0.000 0.989 299 E CA 1.515 57.934 56.400 0.030 0.000 0.800 299 E CB -0.116 29.602 29.700 0.030 0.000 0.746 299 E HN 0.624 nan 8.360 nan 0.000 0.452 300 K N -0.042 120.383 120.400 0.042 0.000 2.025 300 K HA -0.106 4.216 4.320 0.003 0.000 0.207 300 K C 2.190 178.851 176.600 0.101 0.000 1.049 300 K CA 1.235 57.556 56.287 0.057 0.000 0.933 300 K CB -0.036 32.492 32.500 0.047 0.000 0.714 300 K HN 0.029 nan 8.250 nan 0.000 0.438 301 V N 2.056 122.032 119.914 0.103 0.000 2.231 301 V HA -0.288 3.834 4.120 0.003 0.000 0.248 301 V C 2.267 178.398 176.094 0.062 0.000 1.054 301 V CA 1.811 64.156 62.300 0.075 0.000 1.015 301 V CB -0.435 31.415 31.823 0.044 0.000 0.638 301 V HN 0.292 nan 8.190 nan 0.000 0.444 302 L N -0.068 121.185 121.223 0.050 0.000 2.131 302 L HA -0.150 4.192 4.340 0.003 0.000 0.210 302 L C 2.714 179.610 176.870 0.042 0.000 1.092 302 L CA 1.339 56.204 54.840 0.042 0.000 0.759 302 L CB -0.869 41.210 42.059 0.033 0.000 0.903 302 L HN 0.378 nan 8.230 nan 0.000 0.435 303 A N -0.038 122.808 122.820 0.043 0.000 1.917 303 A HA -0.132 4.190 4.320 0.003 0.000 0.219 303 A C 2.097 179.707 177.584 0.042 0.000 1.182 303 A CA 1.969 54.029 52.037 0.038 0.000 0.633 303 A CB -0.929 18.090 19.000 0.032 0.000 0.819 303 A HN 0.589 nan 8.150 nan 0.000 0.448 304 G N -1.752 107.081 108.800 0.055 0.000 2.199 304 G HA2 -0.333 3.629 3.960 0.003 0.000 0.254 304 G HA3 -0.333 3.629 3.960 0.003 0.000 0.254 304 G C 1.018 175.956 174.900 0.063 0.000 0.982 304 G CA 1.119 46.254 45.100 0.059 0.000 0.632 304 G HN 0.587 nan 8.290 nan 0.000 0.529 305 K N 0.186 120.622 120.400 0.059 0.000 1.980 305 K HA 0.177 4.499 4.320 0.003 0.000 0.208 305 K C 1.196 177.850 176.600 0.090 0.000 1.043 305 K CA 1.144 57.465 56.287 0.057 0.000 0.938 305 K CB -0.094 32.425 32.500 0.032 0.000 0.724 305 K HN 0.215 nan 8.250 nan 0.000 0.438 306 S N 1.921 117.688 115.700 0.112 0.000 2.399 306 S HA 0.147 4.619 4.470 0.003 0.000 0.301 306 S C -0.507 174.275 174.600 0.303 0.000 1.093 306 S CA -0.385 57.939 58.200 0.205 0.000 1.077 306 S CB 0.451 63.725 63.200 0.123 0.000 0.980 306 S HN 0.050 nan 8.310 nan 0.000 0.494 307 K N 3.825 124.390 120.400 0.276 0.000 2.297 307 K HA 0.271 4.593 4.320 0.003 0.000 0.286 307 K C 1.257 178.008 176.600 0.251 0.000 1.053 307 K CA -0.210 56.201 56.287 0.207 0.000 0.940 307 K CB 0.646 33.227 32.500 0.135 0.000 1.019 307 K HN 0.554 nan 8.250 nan 0.000 0.475 308 I N 2.205 122.750 120.570 -0.042 0.000 2.151 308 I HA -0.329 3.843 4.170 0.003 0.000 0.243 308 I C 2.160 178.275 176.117 -0.004 0.000 1.080 308 I CA 1.425 62.528 61.300 -0.329 0.000 1.339 308 I CB -0.111 37.233 38.000 -1.093 0.000 1.039 308 I HN 0.642 nan 8.210 nan 0.000 0.409 309 E N 0.600 120.829 120.200 0.049 0.000 2.501 309 E HA -0.242 4.110 4.350 0.003 0.000 0.203 309 E C 0.717 177.389 176.600 0.121 0.000 1.072 309 E CA 1.126 57.627 56.400 0.167 0.000 0.885 309 E CB -0.530 29.303 29.700 0.222 0.000 0.813 309 E HN 0.554 nan 8.360 nan 0.000 0.556 310 D N -0.661 119.802 120.400 0.104 0.000 2.354 310 D HA 0.010 4.652 4.640 0.003 0.000 0.209 310 D C 0.710 176.868 176.300 -0.236 0.000 1.015 310 D CA 0.436 54.388 54.000 -0.080 0.000 0.867 310 D CB 0.078 40.777 40.800 -0.169 0.000 0.933 310 D HN 0.342 nan 8.370 nan 0.000 0.520 311 Y N -1.286 119.078 120.300 0.106 0.000 2.581 311 Y HA 0.214 4.766 4.550 0.003 0.000 0.271 311 Y C 0.288 176.054 175.900 -0.224 0.000 1.100 311 Y CA -0.008 58.106 58.100 0.024 0.000 1.281 311 Y CB 0.699 39.313 38.460 0.256 0.000 1.237 311 Y HN -0.236 nan 8.280 nan 0.000 0.514 312 F N 0.304 120.384 119.950 0.217 0.000 2.676 312 F HA 0.391 4.921 4.527 0.005 0.000 0.371 312 F C -2.158 173.738 175.800 0.159 0.000 1.141 312 F CA -2.769 55.355 58.000 0.208 0.000 1.133 312 F CB 1.388 40.580 39.000 0.320 0.000 1.376 312 F HN -0.182 nan 8.300 nan 0.000 0.491 313 P HA -0.225 nan 4.420 nan 0.000 0.217 313 P C 1.538 178.942 177.300 0.173 0.000 1.148 313 P CA 1.411 64.598 63.100 0.146 0.000 0.828 313 P CB 0.191 31.942 31.700 0.086 0.000 0.783 314 E N -0.886 119.468 120.200 0.257 0.000 2.267 314 E HA -0.219 4.133 4.350 0.003 0.000 0.197 314 E C 1.754 178.484 176.600 0.217 0.000 0.998 314 E CA 0.959 57.522 56.400 0.273 0.000 0.830 314 E CB -1.384 28.541 29.700 0.376 0.000 0.751 314 E HN 0.273 nan 8.360 nan 0.000 0.491 315 F N 2.423 122.289 119.950 -0.141 0.000 2.333 315 F HA 0.053 4.580 4.527 -0.001 0.000 0.300 315 F C 2.336 178.013 175.800 -0.205 0.000 1.083 315 F CA 0.968 58.616 58.000 -0.587 0.000 1.395 315 F CB -0.190 38.259 39.000 -0.918 0.000 1.056 315 F HN 0.082 nan 8.300 nan 0.000 0.529 316 A N -0.109 122.659 122.820 -0.087 0.000 2.121 316 A HA -0.080 4.242 4.320 0.003 0.000 0.218 316 A C 2.156 179.662 177.584 -0.130 0.000 1.154 316 A CA 0.978 52.945 52.037 -0.117 0.000 0.679 316 A CB -0.385 18.607 19.000 -0.014 0.000 0.795 316 A HN 0.298 nan 8.150 nan 0.000 0.458 317 R N -2.451 118.003 120.500 -0.077 0.000 2.307 317 R HA 0.137 4.479 4.340 0.003 0.000 0.200 317 R C -0.254 176.020 176.300 -0.045 0.000 0.893 317 R CA -0.233 55.844 56.100 -0.039 0.000 1.042 317 R CB -0.409 29.910 30.300 0.031 0.000 1.059 317 R HN 0.567 nan 8.270 nan 0.000 0.530 318 Y N 2.658 122.833 120.300 -0.208 0.000 2.425 318 Y HA 0.030 4.580 4.550 0.001 0.000 0.331 318 Y C 0.279 176.043 175.900 -0.226 0.000 1.157 318 Y CA 0.124 58.131 58.100 -0.156 0.000 1.372 318 Y CB 0.660 39.081 38.460 -0.065 0.000 1.253 318 Y HN -0.035 nan 8.280 nan 0.000 0.536 319 T N 1.490 115.578 114.554 -0.776 0.000 2.907 319 T HA 0.382 4.734 4.350 0.003 0.000 0.292 319 T C -0.470 173.775 174.700 -0.759 0.000 1.043 319 T CA -1.111 60.653 62.100 -0.560 0.000 1.003 319 T CB 1.194 69.872 68.868 -0.316 0.000 1.084 319 T HN 0.554 nan 8.240 nan 0.000 0.483 320 T N 4.846 119.184 114.554 -0.360 0.000 2.902 320 T HA 0.304 4.656 4.350 0.003 0.000 0.301 320 T C -1.767 172.779 174.700 -0.256 0.000 1.012 320 T CA -0.505 61.454 62.100 -0.236 0.000 1.151 320 T CB -0.074 68.721 68.868 -0.123 0.000 0.946 320 T HN 0.605 nan 8.240 nan 0.000 0.542 321 P HA 0.170 nan 4.420 nan 0.000 0.271 321 P C 0.580 177.784 177.300 -0.161 0.000 1.233 321 P CA -0.303 62.699 63.100 -0.164 0.000 0.789 321 P CB 1.140 32.786 31.700 -0.090 0.000 0.951 322 E N 0.395 120.530 120.200 -0.109 0.000 2.072 322 E HA -0.143 4.209 4.350 0.003 0.000 0.190 322 E C 1.335 177.888 176.600 -0.079 0.000 0.982 322 E CA 1.237 57.584 56.400 -0.088 0.000 0.803 322 E CB -0.187 29.477 29.700 -0.061 0.000 0.755 322 E HN 0.625 nan 8.360 nan 0.000 0.453 323 D N 1.300 121.663 120.400 -0.061 0.000 2.392 323 D HA -0.040 4.602 4.640 0.003 0.000 0.228 323 D C 0.433 176.706 176.300 -0.045 0.000 1.003 323 D CA 0.135 54.115 54.000 -0.034 0.000 0.917 323 D CB -0.059 40.738 40.800 -0.004 0.000 0.890 323 D HN -0.033 nan 8.370 nan 0.000 0.532 324 A N 1.499 124.229 122.820 -0.151 0.000 2.511 324 A HA 0.309 4.631 4.320 0.003 0.000 0.242 324 A C 0.686 178.207 177.584 -0.105 0.000 1.069 324 A CA 0.062 51.917 52.037 -0.303 0.000 0.763 324 A CB 0.095 18.647 19.000 -0.747 0.000 1.001 324 A HN 0.285 nan 8.150 nan 0.000 0.498 325 T N 2.098 116.704 114.554 0.086 0.000 2.874 325 T HA 0.618 4.970 4.350 0.003 0.000 0.321 325 T C -2.626 172.184 174.700 0.183 0.000 1.075 325 T CA -1.552 60.625 62.100 0.129 0.000 0.966 325 T CB 0.812 69.771 68.868 0.151 0.000 1.001 325 T HN 0.402 nan 8.240 nan 0.000 0.476 326 P HA 0.398 nan 4.420 nan 0.000 0.276 326 P C -0.018 177.317 177.300 0.059 0.000 1.252 326 P CA -0.671 62.479 63.100 0.084 0.000 0.802 326 P CB 0.645 32.368 31.700 0.038 0.000 1.035 327 E N 1.765 121.983 120.200 0.030 0.000 2.319 327 E HA 0.194 4.546 4.350 0.003 0.000 0.268 327 E C -2.020 174.590 176.600 0.016 0.000 1.050 327 E CA -1.922 54.492 56.400 0.022 0.000 0.878 327 E CB -0.238 29.463 29.700 0.001 0.000 1.066 327 E HN 0.347 nan 8.360 nan 0.000 0.406 328 P HA -0.049 nan 4.420 nan 0.000 0.260 328 P C 0.552 177.857 177.300 0.008 0.000 1.185 328 P CA 0.714 63.821 63.100 0.012 0.000 0.763 328 P CB 0.151 31.858 31.700 0.012 0.000 0.776 329 G N 2.052 110.856 108.800 0.007 0.000 2.148 329 G HA2 -0.274 3.688 3.960 0.003 0.000 0.254 329 G HA3 -0.274 3.688 3.960 0.003 0.000 0.254 329 G C 0.082 174.985 174.900 0.005 0.000 0.981 329 G CA 0.175 45.279 45.100 0.006 0.000 0.670 329 G HN 0.692 nan 8.290 nan 0.000 0.528 330 E N 0.849 121.051 120.200 0.004 0.000 2.344 330 E HA 0.294 4.646 4.350 0.003 0.000 0.270 330 E C -0.031 176.574 176.600 0.008 0.000 1.021 330 E CA -0.595 55.806 56.400 0.002 0.000 0.887 330 E CB 0.396 30.094 29.700 -0.003 0.000 0.997 330 E HN 0.203 nan 8.360 nan 0.000 0.429 331 D N 4.712 125.119 120.400 0.010 0.000 2.425 331 D HA 0.007 4.649 4.640 0.003 0.000 0.247 331 D C -1.697 174.618 176.300 0.027 0.000 1.147 331 D CA -1.723 52.288 54.000 0.018 0.000 0.879 331 D CB 1.407 42.220 40.800 0.021 0.000 1.179 331 D HN 0.331 nan 8.370 nan 0.000 0.456 332 P HA -0.139 nan 4.420 nan 0.000 0.216 332 P C 1.232 178.567 177.300 0.059 0.000 1.150 332 P CA 1.325 64.444 63.100 0.032 0.000 0.843 332 P CB 0.260 31.971 31.700 0.018 0.000 0.787 333 R N -0.763 119.774 120.500 0.061 0.000 2.073 333 R HA -0.090 4.252 4.340 0.003 0.000 0.234 333 R C 2.151 178.515 176.300 0.107 0.000 1.134 333 R CA 1.346 57.502 56.100 0.092 0.000 0.952 333 R CB -1.300 29.045 30.300 0.076 0.000 0.850 333 R HN 0.095 nan 8.270 nan 0.000 0.433 334 V N 0.594 120.549 119.914 0.068 0.000 2.261 334 V HA -0.275 3.847 4.120 0.003 0.000 0.246 334 V C 2.188 178.321 176.094 0.066 0.000 1.047 334 V CA 2.314 64.642 62.300 0.046 0.000 1.015 334 V CB -0.694 31.136 31.823 0.011 0.000 0.642 334 V HN 0.436 nan 8.190 nan 0.000 0.446 335 T N -0.417 114.185 114.554 0.081 0.000 2.665 335 T HA -0.311 4.041 4.350 0.003 0.000 0.268 335 T C 2.034 176.907 174.700 0.289 0.000 1.035 335 T CA 2.138 64.328 62.100 0.150 0.000 1.151 335 T CB -0.315 68.616 68.868 0.105 0.000 0.862 335 T HN 0.403 nan 8.240 nan 0.000 0.438 336 R N 0.672 121.326 120.500 0.256 0.000 2.073 336 R HA -0.036 4.306 4.340 0.003 0.000 0.234 336 R C 2.677 179.282 176.300 0.508 0.000 1.134 336 R CA 1.407 57.741 56.100 0.390 0.000 0.952 336 R CB -0.473 30.002 30.300 0.292 0.000 0.850 336 R HN 0.388 nan 8.270 nan 0.000 0.433 337 A N 2.136 125.161 122.820 0.341 0.000 1.858 337 A HA -0.246 4.076 4.320 0.003 0.000 0.216 337 A C 2.033 179.710 177.584 0.155 0.000 1.190 337 A CA 2.034 54.176 52.037 0.174 0.000 0.617 337 A CB -0.567 18.411 19.000 -0.038 0.000 0.827 337 A HN 0.569 nan 8.150 nan 0.000 0.443 338 K N -2.076 118.382 120.400 0.095 0.000 2.097 338 K HA -0.173 4.149 4.320 0.003 0.000 0.206 338 K C 1.811 178.493 176.600 0.137 0.000 1.049 338 K CA 1.815 58.116 56.287 0.023 0.000 0.933 338 K CB -0.573 31.764 32.500 -0.272 0.000 0.717 338 K HN 0.431 nan 8.250 nan 0.000 0.442 339 Y N 0.231 120.667 120.300 0.226 0.000 2.314 339 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 339 Y C 2.157 178.142 175.900 0.141 0.000 1.129 339 Y CA 1.222 59.513 58.100 0.319 0.000 1.201 339 Y CB -0.265 38.426 38.460 0.386 0.000 0.999 339 Y HN 0.144 nan 8.280 nan 0.000 0.541 340 F N 0.268 120.163 119.950 -0.092 0.000 2.102 340 F HA -0.226 4.302 4.527 0.002 0.000 0.298 340 F C 1.982 177.582 175.800 -0.334 0.000 1.105 340 F CA 1.449 59.006 58.000 -0.738 0.000 1.239 340 F CB -0.743 37.996 39.000 -0.435 0.000 0.991 340 F HN -0.055 nan 8.300 nan 0.000 0.474 341 I N 0.323 120.697 120.570 -0.327 0.000 2.208 341 I HA -0.310 3.862 4.170 0.003 0.000 0.245 341 I C 2.778 178.787 176.117 -0.179 0.000 1.097 341 I CA 1.542 62.620 61.300 -0.370 0.000 1.363 341 I CB -0.566 37.371 38.000 -0.105 0.000 1.051 341 I HN 0.164 nan 8.210 nan 0.000 0.413 342 R N 1.012 121.473 120.500 -0.065 0.000 2.083 342 R HA -0.219 4.123 4.340 0.003 0.000 0.237 342 R C 1.762 178.028 176.300 -0.057 0.000 1.137 342 R CA 2.245 58.315 56.100 -0.051 0.000 0.951 342 R CB -0.227 30.026 30.300 -0.077 0.000 0.851 342 R HN 0.312 nan 8.270 nan 0.000 0.434 343 D N 0.435 120.787 120.400 -0.080 0.000 2.178 343 D HA -0.136 4.506 4.640 0.003 0.000 0.201 343 D C 1.730 177.926 176.300 -0.173 0.000 0.980 343 D CA 0.915 54.877 54.000 -0.062 0.000 0.842 343 D CB -0.153 40.694 40.800 0.079 0.000 0.948 343 D HN 0.341 nan 8.370 nan 0.000 0.472 344 E N -0.374 119.603 120.200 -0.372 0.000 2.150 344 E HA -0.123 4.229 4.350 0.003 0.000 0.193 344 E C 1.862 178.232 176.600 -0.383 0.000 0.985 344 E CA 0.553 56.693 56.400 -0.434 0.000 0.814 344 E CB -0.191 29.099 29.700 -0.683 0.000 0.752 344 E HN 0.372 nan 8.360 nan 0.000 0.466 345 F N 0.642 120.428 119.950 -0.274 0.000 2.219 345 F HA 0.000 4.528 4.527 0.002 0.000 0.294 345 F C 2.326 177.994 175.800 -0.221 0.000 1.086 345 F CA 0.550 58.367 58.000 -0.306 0.000 1.330 345 F CB -0.250 38.426 39.000 -0.540 0.000 1.047 345 F HN -0.082 nan 8.300 nan 0.000 0.495 346 L N -0.402 120.796 121.223 -0.042 0.000 2.141 346 L HA -0.179 4.163 4.340 0.003 0.000 0.209 346 L C 2.604 179.425 176.870 -0.081 0.000 1.094 346 L CA 1.045 55.834 54.840 -0.086 0.000 0.763 346 L CB -0.506 41.514 42.059 -0.064 0.000 0.908 346 L HN 0.062 nan 8.230 nan 0.000 0.437 347 R N 0.712 121.174 120.500 -0.062 0.000 2.105 347 R HA -0.189 4.153 4.340 0.003 0.000 0.239 347 R C 2.226 178.496 176.300 -0.049 0.000 1.135 347 R CA 1.559 57.633 56.100 -0.043 0.000 0.967 347 R CB -0.192 30.081 30.300 -0.044 0.000 0.861 347 R HN 0.321 nan 8.270 nan 0.000 0.442 348 I N 0.462 120.994 120.570 -0.062 0.000 2.163 348 I HA -0.249 3.923 4.170 0.003 0.000 0.240 348 I C 2.444 178.437 176.117 -0.206 0.000 1.081 348 I CA 1.511 62.770 61.300 -0.068 0.000 1.353 348 I CB -0.362 37.633 38.000 -0.008 0.000 1.054 348 I HN 0.303 nan 8.210 nan 0.000 0.407 349 S N -0.288 115.140 115.700 -0.452 0.000 2.419 349 S HA -0.148 4.324 4.470 0.003 0.000 0.233 349 S C 1.826 176.262 174.600 -0.273 0.000 1.016 349 S CA 1.652 59.209 58.200 -1.072 0.000 0.974 349 S CB -0.864 61.553 63.200 -1.305 0.000 0.786 349 S HN 0.380 nan 8.310 nan 0.000 0.492 350 T N 1.939 116.427 114.554 -0.110 0.000 3.023 350 T HA 0.327 4.679 4.350 0.003 0.000 0.266 350 T C 2.073 176.822 174.700 0.081 0.000 1.093 350 T CA 0.801 62.911 62.100 0.017 0.000 1.129 350 T CB -0.425 68.444 68.868 0.002 0.000 0.899 350 T HN 0.609 nan 8.240 nan 0.000 0.491 351 A N 1.766 124.637 122.820 0.085 0.000 2.015 351 A HA 0.177 4.499 4.320 0.003 0.000 0.219 351 A C 1.329 178.990 177.584 0.128 0.000 1.163 351 A CA 0.828 52.922 52.037 0.094 0.000 0.646 351 A CB -0.128 18.916 19.000 0.073 0.000 0.806 351 A HN 0.545 nan 8.150 nan 0.000 0.448 352 S N -4.407 111.433 115.700 0.234 0.000 2.533 352 S HA 0.667 5.139 4.470 0.003 0.000 0.271 352 S C 0.106 174.848 174.600 0.238 0.000 1.143 352 S CA 0.241 58.547 58.200 0.177 0.000 0.891 352 S CB 1.493 64.754 63.200 0.102 0.000 1.105 352 S HN 1.492 nan 8.310 nan 0.000 0.468 353 G N 0.991 109.831 108.800 0.067 0.000 4.373 353 G HA2 0.089 4.051 3.960 0.003 0.000 0.195 353 G HA3 0.089 4.051 3.960 0.003 0.000 0.195 353 G C -0.611 174.251 174.900 -0.063 0.000 1.377 353 G CA 0.228 45.340 45.100 0.021 0.000 0.858 353 G HN 1.084 nan 8.290 nan 0.000 0.307 354 D N -0.017 120.374 120.400 -0.015 0.000 2.870 354 D HA -0.078 4.563 4.640 0.003 0.000 0.228 354 D C 1.553 177.816 176.300 -0.062 0.000 1.147 354 D CA 2.400 56.384 54.000 -0.026 0.000 0.757 354 D CB -1.740 39.036 40.800 -0.041 0.000 1.091 354 D HN 2.109 nan 8.370 nan 0.000 0.429 355 G N -0.308 108.394 108.800 -0.164 0.000 2.153 355 G HA2 -0.437 3.525 3.960 0.003 0.000 0.252 355 G HA3 -0.437 3.525 3.960 0.003 0.000 0.252 355 G C 1.099 175.836 174.900 -0.271 0.000 0.994 355 G CA 0.677 45.605 45.100 -0.286 0.000 0.698 355 G HN 0.522 nan 8.290 nan 0.000 0.521 356 R N -0.240 120.107 120.500 -0.255 0.000 2.127 356 R HA 0.137 4.479 4.340 0.003 0.000 0.217 356 R C 1.097 177.276 176.300 -0.203 0.000 1.074 356 R CA 1.435 57.396 56.100 -0.232 0.000 0.991 356 R CB 0.057 30.157 30.300 -0.333 0.000 0.895 356 R HN 0.925 nan 8.270 nan 0.000 0.450 357 H N -3.675 115.127 119.070 -0.447 0.000 3.079 357 H HA 0.342 4.901 4.556 0.004 0.000 0.356 357 H C -1.581 173.513 175.328 -0.389 0.000 1.221 357 H CA -1.214 54.631 56.048 -0.339 0.000 1.185 357 H CB 0.856 30.454 29.762 -0.273 0.000 1.882 357 H HN -0.225 nan 8.280 nan 0.000 0.543 358 Y N 0.229 120.624 120.300 0.157 0.000 2.650 358 Y HA 0.539 5.091 4.550 0.003 0.000 0.331 358 Y C -0.204 175.617 175.900 -0.131 0.000 1.082 358 Y CA -1.036 57.063 58.100 -0.003 0.000 1.171 358 Y CB 1.976 40.296 38.460 -0.233 0.000 1.326 358 Y HN 0.786 nan 8.280 nan 0.000 0.513 359 C N 1.731 120.904 119.300 -0.212 0.000 2.369 359 C HA 0.626 5.088 4.460 0.003 0.000 0.322 359 C C -1.521 173.193 174.990 -0.460 0.000 1.258 359 C CA -0.870 57.974 59.018 -0.289 0.000 1.487 359 C CB -1.263 26.257 27.740 -0.366 0.000 2.165 359 C HN 0.678 nan 8.230 nan 0.000 0.483 360 Y N 5.770 126.079 120.300 0.015 0.000 2.712 360 Y HA 0.378 4.929 4.550 0.002 0.000 0.328 360 Y C -2.069 173.747 175.900 -0.141 0.000 0.995 360 Y CA -2.534 55.531 58.100 -0.059 0.000 1.283 360 Y CB 0.391 38.863 38.460 0.020 0.000 1.092 360 Y HN 0.561 nan 8.280 nan 0.000 0.519 361 P HA 0.142 nan 4.420 nan 0.000 0.269 361 P C -0.944 176.068 177.300 -0.480 0.000 1.215 361 P CA 0.189 63.108 63.100 -0.301 0.000 0.780 361 P CB 0.532 32.007 31.700 -0.375 0.000 0.898 362 H N 0.253 119.133 119.070 -0.317 0.000 3.099 362 H HA 0.324 4.881 4.556 0.002 0.000 0.342 362 H C -0.959 174.124 175.328 -0.407 0.000 1.054 362 H CA -0.467 55.384 56.048 -0.328 0.000 1.328 362 H CB 0.448 30.107 29.762 -0.172 0.000 1.876 362 H HN 0.215 nan 8.280 nan 0.000 0.495 363 F N 2.225 122.150 119.950 -0.041 0.000 2.472 363 F HA 0.333 4.867 4.527 0.011 0.000 0.364 363 F C 0.807 176.526 175.800 -0.135 0.000 1.090 363 F CA 0.195 58.133 58.000 -0.103 0.000 1.188 363 F CB 0.946 39.878 39.000 -0.113 0.000 1.105 363 F HN 0.328 nan 8.300 nan 0.000 0.536 364 T N 2.480 117.045 114.554 0.018 0.000 2.906 364 T HA 0.448 4.800 4.350 0.003 0.000 0.295 364 T C -1.328 173.340 174.700 -0.054 0.000 1.075 364 T CA -0.612 61.416 62.100 -0.120 0.000 1.005 364 T CB 1.856 70.530 68.868 -0.324 0.000 1.136 364 T HN 0.705 nan 8.240 nan 0.000 0.498 365 C N 2.786 122.038 119.300 -0.080 0.000 3.452 365 C HA 0.656 5.118 4.460 0.003 0.000 0.251 365 C C 1.799 176.751 174.990 -0.064 0.000 1.160 365 C CA -0.317 58.670 59.018 -0.052 0.000 1.328 365 C CB -1.643 26.072 27.740 -0.041 0.000 1.819 365 C HN 1.070 nan 8.230 nan 0.000 0.543 366 A N 2.103 124.893 122.820 -0.049 0.000 2.009 366 A HA -0.192 4.130 4.320 0.003 0.000 0.222 366 A C 1.942 179.486 177.584 -0.066 0.000 1.175 366 A CA 2.773 54.784 52.037 -0.043 0.000 0.651 366 A CB -0.546 18.451 19.000 -0.005 0.000 0.815 366 A HN 1.802 nan 8.150 nan 0.000 0.459 367 V N -2.656 117.214 119.914 -0.074 0.000 3.573 367 V HA 0.124 4.246 4.120 0.003 0.000 0.270 367 V C 0.364 176.404 176.094 -0.089 0.000 1.221 367 V CA 1.042 63.283 62.300 -0.098 0.000 1.163 367 V CB -0.499 31.244 31.823 -0.133 0.000 0.847 367 V HN 0.397 nan 8.190 nan 0.000 0.468 368 D N 0.743 121.097 120.400 -0.075 0.000 2.485 368 D HA 0.259 4.901 4.640 0.003 0.000 0.229 368 D C 1.293 177.549 176.300 -0.074 0.000 1.101 368 D CA 0.101 54.062 54.000 -0.065 0.000 0.906 368 D CB 1.173 41.941 40.800 -0.053 0.000 1.019 368 D HN 0.223 nan 8.370 nan 0.000 0.516 369 T N 2.283 116.789 114.554 -0.080 0.000 2.848 369 T HA -0.199 4.153 4.350 0.003 0.000 0.269 369 T C 1.365 176.014 174.700 -0.086 0.000 1.081 369 T CA 1.350 63.393 62.100 -0.095 0.000 1.125 369 T CB 0.133 68.942 68.868 -0.098 0.000 0.848 369 T HN 0.527 nan 8.240 nan 0.000 0.503 370 E N 0.782 120.944 120.200 -0.065 0.000 2.086 370 E HA -0.033 4.319 4.350 0.003 0.000 0.190 370 E C 2.240 178.811 176.600 -0.047 0.000 0.975 370 E CA 0.743 57.113 56.400 -0.050 0.000 0.813 370 E CB -0.158 29.520 29.700 -0.036 0.000 0.768 370 E HN 0.441 nan 8.360 nan 0.000 0.457 371 N N 0.854 119.521 118.700 -0.055 0.000 2.188 371 N HA -0.129 4.613 4.740 0.003 0.000 0.184 371 N C 1.681 177.138 175.510 -0.089 0.000 1.018 371 N CA 0.848 53.861 53.050 -0.062 0.000 0.858 371 N CB 0.110 38.557 38.487 -0.066 0.000 0.989 371 N HN -0.011 nan 8.380 nan 0.000 0.426 372 I N 1.038 121.550 120.570 -0.096 0.000 2.252 372 I HA -0.161 4.011 4.170 0.003 0.000 0.245 372 I C 2.406 178.503 176.117 -0.033 0.000 1.102 372 I CA 0.940 62.182 61.300 -0.097 0.000 1.385 372 I CB -1.326 36.614 38.000 -0.101 0.000 1.064 372 I HN 0.360 nan 8.210 nan 0.000 0.414 373 R N 0.891 121.369 120.500 -0.037 0.000 2.083 373 R HA -0.210 4.132 4.340 0.003 0.000 0.237 373 R C 2.581 178.914 176.300 0.055 0.000 1.137 373 R CA 1.519 57.627 56.100 0.014 0.000 0.951 373 R CB -0.244 30.043 30.300 -0.020 0.000 0.851 373 R HN 0.146 nan 8.270 nan 0.000 0.434 374 R N 0.864 121.368 120.500 0.007 0.000 2.070 374 R HA -0.121 4.221 4.340 0.003 0.000 0.232 374 R C 2.341 178.627 176.300 -0.023 0.000 1.138 374 R CA 2.189 58.289 56.100 0.001 0.000 0.936 374 R CB -0.828 29.467 30.300 -0.008 0.000 0.839 374 R HN 0.358 nan 8.270 nan 0.000 0.429 375 V N -1.142 118.719 119.914 -0.087 0.000 2.407 375 V HA -0.181 3.941 4.120 0.003 0.000 0.248 375 V C 2.222 178.202 176.094 -0.190 0.000 1.055 375 V CA 1.920 64.084 62.300 -0.227 0.000 1.049 375 V CB -1.151 30.401 31.823 -0.451 0.000 0.662 375 V HN 0.243 nan 8.190 nan 0.000 0.455 376 F N 2.414 122.273 119.950 -0.152 0.000 2.365 376 F HA -0.009 4.520 4.527 0.002 0.000 0.300 376 F C 1.976 177.750 175.800 -0.044 0.000 1.090 376 F CA 1.892 59.855 58.000 -0.062 0.000 1.408 376 F CB -0.618 38.373 39.000 -0.014 0.000 1.060 376 F HN 0.248 nan 8.300 nan 0.000 0.534 377 N N -0.318 118.356 118.700 -0.044 0.000 2.270 377 N HA -0.153 4.589 4.740 0.003 0.000 0.181 377 N C 1.107 176.546 175.510 -0.119 0.000 1.016 377 N CA 0.940 53.944 53.050 -0.076 0.000 0.870 377 N CB -0.074 38.423 38.487 0.017 0.000 0.979 377 N HN 0.187 nan 8.380 nan 0.000 0.431 378 D N 0.396 120.735 120.400 -0.102 0.000 2.178 378 D HA -0.055 4.587 4.640 0.003 0.000 0.202 378 D C 1.822 178.066 176.300 -0.093 0.000 0.974 378 D CA 0.631 54.609 54.000 -0.036 0.000 0.841 378 D CB -0.351 40.517 40.800 0.113 0.000 0.953 378 D HN 0.298 nan 8.370 nan 0.000 0.478 379 C N 0.568 119.731 119.300 -0.228 0.000 2.446 379 C HA 0.004 4.466 4.460 0.003 0.000 0.277 379 C C 2.602 177.417 174.990 -0.292 0.000 1.275 379 C CA 0.141 59.002 59.018 -0.262 0.000 1.727 379 C CB -0.610 26.922 27.740 -0.347 0.000 2.010 379 C HN 0.355 nan 8.230 nan 0.000 0.486 380 R N 0.687 120.948 120.500 -0.398 0.000 2.105 380 R HA -0.174 4.168 4.340 0.003 0.000 0.239 380 R C 1.763 178.010 176.300 -0.089 0.000 1.135 380 R CA 2.052 58.040 56.100 -0.186 0.000 0.967 380 R CB -0.548 29.662 30.300 -0.150 0.000 0.861 380 R HN 0.637 nan 8.270 nan 0.000 0.442 381 D N 0.593 120.925 120.400 -0.114 0.000 2.084 381 D HA -0.129 4.513 4.640 0.003 0.000 0.194 381 D C 1.844 178.061 176.300 -0.137 0.000 0.990 381 D CA 1.223 55.167 54.000 -0.094 0.000 0.826 381 D CB 0.023 40.777 40.800 -0.077 0.000 0.971 381 D HN 0.108 nan 8.370 nan 0.000 0.453 382 I N 0.373 120.825 120.570 -0.197 0.000 2.118 382 I HA -0.282 3.890 4.170 0.003 0.000 0.241 382 I C 2.396 178.369 176.117 -0.240 0.000 1.070 382 I CA 0.947 62.050 61.300 -0.328 0.000 1.327 382 I CB -0.472 37.211 38.000 -0.528 0.000 1.034 382 I HN 0.172 nan 8.210 nan 0.000 0.405 383 I N 0.243 120.714 120.570 -0.165 0.000 2.058 383 I HA -0.313 3.859 4.170 0.003 0.000 0.235 383 I C 2.820 178.846 176.117 -0.151 0.000 1.053 383 I CA 1.432 62.646 61.300 -0.143 0.000 1.313 383 I CB -0.658 37.286 38.000 -0.092 0.000 1.039 383 I HN 0.305 nan 8.210 nan 0.000 0.396 384 Q N 0.435 120.183 119.800 -0.087 0.000 2.096 384 Q HA -0.252 4.090 4.340 0.003 0.000 0.204 384 Q C 2.171 178.094 176.000 -0.128 0.000 0.982 384 Q CA 1.589 57.359 55.803 -0.055 0.000 0.850 384 Q CB -0.661 28.084 28.738 0.013 0.000 0.901 384 Q HN 0.489 nan 8.270 nan 0.000 0.422 385 R N 0.144 120.553 120.500 -0.151 0.000 2.096 385 R HA -0.094 4.248 4.340 0.003 0.000 0.229 385 R C 1.881 177.979 176.300 -0.336 0.000 1.134 385 R CA 1.558 57.531 56.100 -0.211 0.000 0.917 385 R CB -0.116 30.092 30.300 -0.154 0.000 0.832 385 R HN 0.145 nan 8.270 nan 0.000 0.430 386 M N 1.168 120.643 119.600 -0.208 0.000 2.763 386 M HA -0.063 4.419 4.480 0.003 0.000 0.244 386 M C -0.285 175.989 176.300 -0.044 0.000 1.065 386 M CA 1.149 56.377 55.300 -0.120 0.000 1.070 386 M CB -1.174 31.447 32.600 0.034 0.000 1.494 386 M HN 0.380 nan 8.290 nan 0.000 0.546 387 H N -1.335 117.728 119.070 -0.011 0.000 2.931 387 H HA -0.108 4.450 4.556 0.004 0.000 0.290 387 H C 0.035 175.338 175.328 -0.042 0.000 1.264 387 H CA 0.272 56.309 56.048 -0.017 0.000 1.140 387 H CB -2.344 27.421 29.762 0.005 0.000 1.343 387 H HN 0.342 nan 8.280 nan 0.000 0.403 388 L N 0.000 121.210 121.223 -0.022 0.000 2.949 388 L HA 0.000 4.342 4.340 0.003 0.000 0.249 388 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 388 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502