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 1j4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASEFKKKLF WRAVVAEFLA MILFIFISIG SALGFHYPIK SNQTTGAVQD DATA SEQUENCE NVKVSLAFGL SIATLAQSVG HISGAHLNPA VTLGLLLSCQ ISVLRAIMYI DATA SEQUENCE IAQCVGAIVA TAILSGITSS LPDNSLGLNA LAPGVNSGQG LGIEIIGTLQ DATA SEQUENCE LVLCVLATTD RRRRDLGGSG PLAIGFSVAL GHLLAIDYTG CGINPARSFG DATA SEQUENCE SSVITHNFQD HWIFWVGPFI GAALAVLIYD FILAPRSSDL TDRVKVWTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 A N 2.992 125.763 122.820 -0.083 0.000 3.308 2 A HA 0.693 5.013 4.320 -0.001 0.000 0.275 2 A C -0.740 176.792 177.584 -0.086 0.000 0.950 2 A CA 0.198 52.174 52.037 -0.102 0.000 0.987 2 A CB 0.137 19.075 19.000 -0.105 0.000 1.146 2 A HN 0.904 nan 8.150 nan 0.000 0.488 3 S N -1.158 114.483 115.700 -0.099 0.000 2.697 3 S HA 0.797 5.267 4.470 -0.001 0.000 0.289 3 S C 0.220 174.732 174.600 -0.147 0.000 1.149 3 S CA -0.160 57.979 58.200 -0.101 0.000 0.850 3 S CB 1.063 64.202 63.200 -0.102 0.000 1.151 3 S HN 0.552 nan 8.310 nan 0.000 0.491 4 E N -0.186 119.931 120.200 -0.138 0.000 3.556 4 E HA -0.319 4.031 4.350 -0.001 0.000 0.346 4 E C 0.517 177.056 176.600 -0.101 0.000 1.552 4 E CA 2.091 58.385 56.400 -0.177 0.000 1.969 4 E CB -1.001 28.462 29.700 -0.394 0.000 1.833 4 E HN 0.910 nan 8.360 nan 0.000 0.447 5 F N 0.384 120.353 119.950 0.031 0.000 2.795 5 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 5 F C 1.617 177.443 175.800 0.042 0.000 1.186 5 F CA 0.301 58.328 58.000 0.046 0.000 1.415 5 F CB -0.127 38.901 39.000 0.045 0.000 1.106 5 F HN 0.019 nan 8.300 nan 0.000 0.558 6 K N 1.227 121.640 120.400 0.021 0.000 2.442 6 K HA -0.121 4.198 4.320 -0.001 0.000 0.198 6 K C 1.533 178.173 176.600 0.067 0.000 1.042 6 K CA 0.673 56.998 56.287 0.063 0.000 0.958 6 K CB -0.026 32.432 32.500 -0.071 0.000 0.766 6 K HN 0.281 nan 8.250 nan 0.000 0.474 7 K N 0.723 121.170 120.400 0.079 0.000 2.044 7 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 7 K C 1.914 178.637 176.600 0.206 0.000 1.045 7 K CA 0.932 57.255 56.287 0.061 0.000 0.951 7 K CB -0.078 32.514 32.500 0.153 0.000 0.738 7 K HN -0.121 nan 8.250 nan 0.000 0.443 8 K N 0.552 121.130 120.400 0.296 0.000 1.988 8 K HA -0.186 4.134 4.320 -0.001 0.000 0.221 8 K C 2.016 178.768 176.600 0.253 0.000 1.053 8 K CA 1.604 58.074 56.287 0.305 0.000 0.959 8 K CB -0.787 31.866 32.500 0.255 0.000 0.728 8 K HN -0.001 nan 8.250 nan 0.000 0.447 9 L N 0.460 121.811 121.223 0.213 0.000 2.034 9 L HA -0.245 4.095 4.340 -0.001 0.000 0.217 9 L C 2.399 179.342 176.870 0.123 0.000 1.077 9 L CA 1.770 56.694 54.840 0.141 0.000 0.769 9 L CB -0.930 41.224 42.059 0.158 0.000 0.890 9 L HN 0.201 nan 8.230 nan 0.000 0.435 10 F N -0.969 118.937 119.950 -0.073 0.000 2.025 10 F HA -0.297 4.230 4.527 0.000 0.000 0.297 10 F C 2.232 177.926 175.800 -0.178 0.000 1.132 10 F CA 1.713 59.571 58.000 -0.235 0.000 1.191 10 F CB -0.836 37.864 39.000 -0.499 0.000 0.963 10 F HN 0.055 nan 8.300 nan 0.000 0.481 11 W N 0.586 122.148 121.300 0.438 0.000 2.342 11 W HA -0.161 4.498 4.660 -0.001 0.000 0.297 11 W C 2.649 179.224 176.519 0.094 0.000 1.213 11 W CA 1.142 58.644 57.345 0.261 0.000 1.251 11 W CB -0.457 29.138 29.460 0.226 0.000 1.136 11 W HN -0.067 nan 8.180 nan 0.000 0.526 12 R N 0.064 120.725 120.500 0.268 0.000 2.096 12 R HA -0.137 4.202 4.340 -0.001 0.000 0.235 12 R C 2.319 178.663 176.300 0.072 0.000 1.127 12 R CA 1.346 57.531 56.100 0.141 0.000 0.968 12 R CB -0.743 29.606 30.300 0.081 0.000 0.861 12 R HN 0.193 nan 8.270 nan 0.000 0.440 13 A N 0.689 123.528 122.820 0.031 0.000 1.825 13 A HA -0.124 4.196 4.320 -0.001 0.000 0.214 13 A C 2.304 179.892 177.584 0.007 0.000 1.206 13 A CA 1.470 53.509 52.037 0.003 0.000 0.609 13 A CB -0.908 18.103 19.000 0.018 0.000 0.851 13 A HN 0.085 nan 8.150 nan 0.000 0.445 14 V N -0.074 119.891 119.914 0.084 0.000 2.252 14 V HA -0.339 3.781 4.120 -0.001 0.000 0.255 14 V C 2.576 178.750 176.094 0.133 0.000 1.071 14 V CA 2.425 64.811 62.300 0.143 0.000 1.050 14 V CB -1.126 30.863 31.823 0.276 0.000 0.654 14 V HN 0.380 nan 8.190 nan 0.000 0.448 15 V N -0.041 119.979 119.914 0.176 0.000 2.295 15 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 15 V C 2.665 178.855 176.094 0.160 0.000 1.049 15 V CA 2.061 64.474 62.300 0.190 0.000 1.024 15 V CB -1.164 30.755 31.823 0.160 0.000 0.648 15 V HN 0.591 nan 8.190 nan 0.000 0.447 16 A N -0.097 122.758 122.820 0.059 0.000 1.933 16 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 16 A C 2.181 179.738 177.584 -0.045 0.000 1.175 16 A CA 1.954 53.990 52.037 -0.001 0.000 0.628 16 A CB -0.471 18.502 19.000 -0.046 0.000 0.814 16 A HN 0.568 nan 8.150 nan 0.000 0.444 17 E N -1.035 119.097 120.200 -0.112 0.000 2.204 17 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 17 E C 1.498 178.065 176.600 -0.054 0.000 0.989 17 E CA 1.228 57.497 56.400 -0.218 0.000 0.824 17 E CB -0.369 28.974 29.700 -0.595 0.000 0.756 17 E HN 0.650 nan 8.360 nan 0.000 0.477 18 F N -0.107 119.795 119.950 -0.081 0.000 2.179 18 F HA 0.072 4.599 4.527 -0.000 0.000 0.292 18 F C 1.634 177.434 175.800 0.001 0.000 1.089 18 F CA 0.861 58.852 58.000 -0.014 0.000 1.295 18 F CB -0.024 38.989 39.000 0.021 0.000 1.041 18 F HN -0.018 nan 8.300 nan 0.000 0.487 19 L N 0.341 121.512 121.223 -0.087 0.000 2.056 19 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 19 L C 2.848 179.614 176.870 -0.173 0.000 1.078 19 L CA 1.148 55.873 54.840 -0.191 0.000 0.749 19 L CB -1.194 40.856 42.059 -0.014 0.000 0.901 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 A N -0.524 122.234 122.820 -0.103 0.000 1.978 20 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 20 A C 2.316 179.875 177.584 -0.042 0.000 1.170 20 A CA 1.488 53.481 52.037 -0.073 0.000 0.636 20 A CB -0.387 18.567 19.000 -0.077 0.000 0.810 20 A HN 0.294 nan 8.150 nan 0.000 0.448 21 M N -0.676 118.885 119.600 -0.066 0.000 2.229 21 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 21 M C 2.064 178.366 176.300 0.002 0.000 1.063 21 M CA 1.146 56.468 55.300 0.037 0.000 1.114 21 M CB -0.826 31.781 32.600 0.012 0.000 1.387 21 M HN 0.460 nan 8.290 nan 0.000 0.420 22 I N 0.150 120.627 120.570 -0.155 0.000 2.142 22 I HA -0.339 3.831 4.170 -0.001 0.000 0.240 22 I C 2.247 178.346 176.117 -0.029 0.000 1.078 22 I CA 1.198 62.411 61.300 -0.144 0.000 1.343 22 I CB -0.415 37.426 38.000 -0.265 0.000 1.046 22 I HN 0.227 nan 8.210 nan 0.000 0.405 23 L N -0.298 120.909 121.223 -0.026 0.000 2.042 23 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 23 L C 2.589 179.517 176.870 0.096 0.000 1.076 23 L CA 1.258 56.112 54.840 0.025 0.000 0.749 23 L CB -0.796 41.261 42.059 -0.004 0.000 0.893 23 L HN 0.195 nan 8.230 nan 0.000 0.432 24 F N 1.215 121.115 119.950 -0.084 0.000 2.015 24 F HA -0.310 4.217 4.527 -0.001 0.000 0.297 24 F C 2.417 178.115 175.800 -0.169 0.000 1.141 24 F CA 1.677 59.602 58.000 -0.124 0.000 1.192 24 F CB -0.482 38.455 39.000 -0.105 0.000 0.957 24 F HN -0.129 nan 8.300 nan 0.000 0.491 25 I N -0.161 120.167 120.570 -0.403 0.000 2.163 25 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 25 I C 2.553 178.480 176.117 -0.316 0.000 1.085 25 I CA 1.546 62.541 61.300 -0.508 0.000 1.347 25 I CB -1.770 36.083 38.000 -0.246 0.000 1.044 25 I HN 0.259 nan 8.210 nan 0.000 0.408 26 F N 1.769 121.576 119.950 -0.239 0.000 2.095 26 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 26 F C 2.488 178.167 175.800 -0.201 0.000 1.104 26 F CA 1.791 59.683 58.000 -0.179 0.000 1.232 26 F CB -0.226 38.699 39.000 -0.126 0.000 0.987 26 F HN -0.084 nan 8.300 nan 0.000 0.475 27 I N -0.790 119.763 120.570 -0.029 0.000 2.113 27 I HA -0.323 3.847 4.170 -0.001 0.000 0.238 27 I C 2.505 178.421 176.117 -0.335 0.000 1.070 27 I CA 1.500 62.730 61.300 -0.117 0.000 1.332 27 I CB -0.878 37.106 38.000 -0.028 0.000 1.044 27 I HN 0.072 nan 8.210 nan 0.000 0.402 28 S N 1.000 116.374 115.700 -0.544 0.000 2.344 28 S HA -0.108 4.361 4.470 -0.001 0.000 0.217 28 S C 2.032 176.255 174.600 -0.628 0.000 1.033 28 S CA 1.360 59.027 58.200 -0.888 0.000 1.017 28 S CB -0.365 61.623 63.200 -2.019 0.000 0.941 28 S HN 0.304 nan 8.310 nan 0.000 0.430 29 I N 1.555 121.799 120.570 -0.543 0.000 2.361 29 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 29 I C 2.616 178.590 176.117 -0.239 0.000 1.133 29 I CA 1.024 62.181 61.300 -0.239 0.000 1.413 29 I CB -1.006 36.880 38.000 -0.191 0.000 1.073 29 I HN 0.377 nan 8.210 nan 0.000 0.424 30 G N -0.021 108.543 108.800 -0.394 0.000 2.442 30 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.219 30 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.219 30 G C 1.789 176.539 174.900 -0.251 0.000 1.141 30 G CA 1.131 45.967 45.100 -0.439 0.000 0.763 30 G HN 0.390 nan 8.290 nan 0.000 0.554 31 S N 0.546 116.121 115.700 -0.207 0.000 2.371 31 S HA 0.140 4.609 4.470 -0.001 0.000 0.224 31 S C 2.755 177.335 174.600 -0.034 0.000 1.029 31 S CA 1.416 59.549 58.200 -0.111 0.000 0.978 31 S CB -0.453 62.683 63.200 -0.108 0.000 0.833 31 S HN 0.530 nan 8.310 nan 0.000 0.466 32 A N 1.381 124.196 122.820 -0.009 0.000 1.940 32 A HA 0.035 4.355 4.320 -0.001 0.000 0.219 32 A C 2.068 179.742 177.584 0.151 0.000 1.176 32 A CA 1.393 53.457 52.037 0.044 0.000 0.631 32 A CB -0.707 18.353 19.000 0.100 0.000 0.814 32 A HN 0.594 nan 8.150 nan 0.000 0.446 33 L N -0.849 120.469 121.223 0.158 0.000 2.492 33 L HA 0.027 4.367 4.340 -0.001 0.000 0.223 33 L C 2.567 179.641 176.870 0.340 0.000 1.132 33 L CA 0.430 55.447 54.840 0.295 0.000 0.850 33 L CB -0.532 41.663 42.059 0.228 0.000 0.966 33 L HN 0.471 nan 8.230 nan 0.000 0.454 34 G N 1.145 110.069 108.800 0.205 0.000 2.479 34 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.220 34 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.220 34 G C 1.431 176.513 174.900 0.305 0.000 1.115 34 G CA 0.730 45.930 45.100 0.167 0.000 0.757 34 G HN 0.585 nan 8.290 nan 0.000 0.560 35 F N -0.800 119.147 119.950 -0.005 0.000 2.407 35 F HA 0.170 4.696 4.527 -0.001 0.000 0.299 35 F C 1.944 177.738 175.800 -0.011 0.000 1.097 35 F CA 0.348 58.322 58.000 -0.043 0.000 1.422 35 F CB -0.296 38.621 39.000 -0.137 0.000 1.067 35 F HN 0.068 nan 8.300 nan 0.000 0.539 36 H N -0.168 118.610 119.070 -0.486 0.000 2.574 36 H HA 0.016 4.571 4.556 -0.001 0.000 0.277 36 H C -0.548 174.523 175.328 -0.428 0.000 1.058 36 H CA 0.219 55.901 56.048 -0.608 0.000 1.171 36 H CB -0.927 28.506 29.762 -0.548 0.000 1.304 36 H HN 0.443 nan 8.280 nan 0.000 0.620 37 Y N 0.690 120.954 120.300 -0.061 0.000 2.793 37 Y HA 0.227 4.777 4.550 -0.001 0.000 0.374 37 Y C -1.412 174.475 175.900 -0.022 0.000 1.135 37 Y CA -1.440 56.644 58.100 -0.026 0.000 1.451 37 Y CB 0.938 39.394 38.460 -0.007 0.000 1.541 37 Y HN 0.135 nan 8.280 nan 0.000 0.546 38 P HA 0.161 nan 4.420 nan 0.000 0.281 38 P C 0.059 177.344 177.300 -0.025 0.000 1.291 38 P CA 0.078 63.178 63.100 -0.000 0.000 0.906 38 P CB 0.585 32.271 31.700 -0.023 0.000 1.388 39 I N 1.072 121.595 120.570 -0.079 0.000 3.153 39 I HA -0.202 3.967 4.170 -0.001 0.000 0.330 39 I C 0.835 176.932 176.117 -0.033 0.000 1.198 39 I CA 1.310 62.555 61.300 -0.092 0.000 1.475 39 I CB 0.064 37.966 38.000 -0.163 0.000 1.295 39 I HN 0.006 nan 8.210 nan 0.000 0.540 40 K N 3.737 124.115 120.400 -0.036 0.000 3.413 40 K HA 0.130 4.450 4.320 -0.001 0.000 0.170 40 K C 0.036 176.622 176.600 -0.023 0.000 1.005 40 K CA -0.071 56.205 56.287 -0.017 0.000 0.925 40 K CB 0.720 33.214 32.500 -0.010 0.000 0.686 40 K HN 0.690 nan 8.250 nan 0.000 0.432 41 S N -0.085 115.596 115.700 -0.032 0.000 3.270 41 S HA -0.218 4.252 4.470 -0.001 0.000 0.293 41 S C 0.147 174.726 174.600 -0.034 0.000 1.278 41 S CA 1.457 59.638 58.200 -0.031 0.000 1.038 41 S CB -1.277 61.911 63.200 -0.019 0.000 1.218 41 S HN 0.617 nan 8.310 nan 0.000 0.659 42 N N -0.107 118.570 118.700 -0.039 0.000 2.879 42 N HA 0.627 5.367 4.740 -0.001 0.000 0.329 42 N C -0.213 175.268 175.510 -0.049 0.000 1.337 42 N CA -0.748 52.280 53.050 -0.037 0.000 0.844 42 N CB 0.422 38.891 38.487 -0.030 0.000 1.236 42 N HN 0.048 nan 8.380 nan 0.000 0.601 43 Q N 0.909 120.683 119.800 -0.044 0.000 3.976 43 Q HA 0.144 4.484 4.340 -0.001 0.000 0.198 43 Q C -1.976 173.999 176.000 -0.041 0.000 0.817 43 Q CA -0.279 55.494 55.803 -0.051 0.000 0.819 43 Q CB 0.365 29.072 28.738 -0.051 0.000 1.556 43 Q HN 0.669 nan 8.270 nan 0.000 0.416 44 T N -0.686 113.846 114.554 -0.037 0.000 2.833 44 T HA 0.716 5.066 4.350 -0.001 0.000 0.297 44 T C 0.262 174.947 174.700 -0.026 0.000 1.015 44 T CA 0.181 62.265 62.100 -0.027 0.000 0.963 44 T CB 1.267 70.123 68.868 -0.020 0.000 0.955 44 T HN 0.816 nan 8.240 nan 0.000 0.449 45 T N 1.484 116.025 114.554 -0.022 0.000 0.541 45 T HA 0.147 4.497 4.350 -0.001 0.000 0.774 45 T C 0.488 175.176 174.700 -0.021 0.000 0.992 45 T CA 0.109 62.200 62.100 -0.015 0.000 4.077 45 T CB -1.470 67.395 68.868 -0.006 0.000 2.303 45 T HN 2.343 nan 8.240 nan 0.000 0.398 46 G N -0.493 108.303 108.800 -0.007 0.000 2.646 46 G HA2 0.819 4.779 3.960 -0.001 0.000 0.291 46 G HA3 0.819 4.779 3.960 -0.001 0.000 0.291 46 G C -0.536 174.378 174.900 0.023 0.000 1.445 46 G CA -0.273 44.819 45.100 -0.012 0.000 0.814 46 G HN 1.715 nan 8.290 nan 0.000 0.495 47 A N -0.531 122.305 122.820 0.027 0.000 2.304 47 A HA 0.696 5.016 4.320 -0.001 0.000 0.271 47 A C 0.101 177.830 177.584 0.241 0.000 1.091 47 A CA -0.352 51.750 52.037 0.109 0.000 0.812 47 A CB 0.916 19.989 19.000 0.122 0.000 1.056 47 A HN 1.283 nan 8.150 nan 0.000 0.489 48 V N 2.367 122.400 119.914 0.197 0.000 2.406 48 V HA 0.206 4.325 4.120 -0.001 0.000 0.272 48 V C 0.434 176.559 176.094 0.053 0.000 1.043 48 V CA -0.484 61.906 62.300 0.149 0.000 0.915 48 V CB 0.884 32.737 31.823 0.050 0.000 0.988 48 V HN 1.004 nan 8.190 nan 0.000 0.466 49 Q N 3.444 123.112 119.800 -0.220 0.000 2.333 49 Q HA -0.050 4.290 4.340 -0.001 0.000 0.299 49 Q C -0.228 175.556 176.000 -0.359 0.000 1.067 49 Q CA 0.756 56.088 55.803 -0.785 0.000 0.943 49 Q CB 0.402 28.523 28.738 -1.028 0.000 1.233 49 Q HN 0.774 nan 8.270 nan 0.000 0.401 50 D N 2.855 123.064 120.400 -0.318 0.000 2.373 50 D HA 0.156 4.796 4.640 -0.001 0.000 0.227 50 D C -0.279 175.926 176.300 -0.157 0.000 1.091 50 D CA -0.328 53.572 54.000 -0.166 0.000 0.840 50 D CB 0.668 41.407 40.800 -0.102 0.000 1.060 50 D HN 0.572 nan 8.370 nan 0.000 0.502 51 N N 2.176 120.802 118.700 -0.124 0.000 2.396 51 N HA -0.079 4.661 4.740 -0.001 0.000 0.180 51 N C 1.732 177.213 175.510 -0.048 0.000 1.028 51 N CA 0.446 53.440 53.050 -0.093 0.000 0.893 51 N CB 0.328 38.764 38.487 -0.084 0.000 0.967 51 N HN 0.246 nan 8.380 nan 0.000 0.440 52 V N 0.933 120.824 119.914 -0.039 0.000 2.346 52 V HA -0.142 3.977 4.120 -0.001 0.000 0.244 52 V C 2.321 178.411 176.094 -0.007 0.000 1.037 52 V CA 1.237 63.530 62.300 -0.013 0.000 1.029 52 V CB -0.437 31.380 31.823 -0.010 0.000 0.663 52 V HN 0.312 nan 8.190 nan 0.000 0.454 53 K N 0.486 120.871 120.400 -0.024 0.000 2.020 53 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 53 K C 2.057 178.653 176.600 -0.007 0.000 1.050 53 K CA 2.287 58.562 56.287 -0.020 0.000 0.929 53 K CB -0.296 32.181 32.500 -0.039 0.000 0.714 53 K HN 0.333 nan 8.250 nan 0.000 0.443 54 V N 1.076 120.981 119.914 -0.015 0.000 2.307 54 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 54 V C 2.355 178.500 176.094 0.085 0.000 1.045 54 V CA 2.102 64.432 62.300 0.051 0.000 1.024 54 V CB -0.532 31.303 31.823 0.020 0.000 0.651 54 V HN 0.355 nan 8.190 nan 0.000 0.449 55 S N 0.421 116.131 115.700 0.017 0.000 2.370 55 S HA -0.135 4.335 4.470 -0.001 0.000 0.226 55 S C 1.929 176.531 174.600 0.002 0.000 1.033 55 S CA 1.604 59.789 58.200 -0.025 0.000 1.011 55 S CB -0.429 62.790 63.200 0.032 0.000 0.852 55 S HN 0.473 nan 8.310 nan 0.000 0.457 56 L N 1.065 122.309 121.223 0.035 0.000 2.093 56 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 56 L C 2.825 179.706 176.870 0.020 0.000 1.085 56 L CA 0.977 55.842 54.840 0.042 0.000 0.755 56 L CB -0.801 41.286 42.059 0.047 0.000 0.904 56 L HN 0.323 nan 8.230 nan 0.000 0.435 57 A N 0.283 123.116 122.820 0.023 0.000 1.883 57 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 57 A C 2.046 179.606 177.584 -0.041 0.000 1.186 57 A CA 1.738 53.760 52.037 -0.025 0.000 0.624 57 A CB -0.831 18.140 19.000 -0.049 0.000 0.822 57 A HN 0.273 nan 8.150 nan 0.000 0.444 58 F N 0.105 119.973 119.950 -0.136 0.000 2.084 58 F HA 0.010 4.536 4.527 -0.001 0.000 0.296 58 F C 2.723 178.511 175.800 -0.020 0.000 1.111 58 F CA 1.372 59.330 58.000 -0.070 0.000 1.224 58 F CB -0.941 37.780 39.000 -0.464 0.000 0.991 58 F HN 0.278 nan 8.300 nan 0.000 0.471 59 G N 0.062 108.905 108.800 0.072 0.000 2.421 59 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 59 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 59 G C 1.694 176.540 174.900 -0.090 0.000 1.171 59 G CA 0.874 45.971 45.100 -0.006 0.000 0.775 59 G HN 0.307 nan 8.290 nan 0.000 0.543 60 L N 0.758 121.928 121.223 -0.088 0.000 2.217 60 L HA -0.022 4.317 4.340 -0.001 0.000 0.211 60 L C 3.102 179.917 176.870 -0.092 0.000 1.107 60 L CA 0.692 55.454 54.840 -0.131 0.000 0.783 60 L CB -0.324 41.675 42.059 -0.099 0.000 0.919 60 L HN 0.174 nan 8.230 nan 0.000 0.442 61 S N 0.263 115.944 115.700 -0.033 0.000 2.356 61 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 61 S C 1.967 176.517 174.600 -0.083 0.000 1.032 61 S CA 1.071 59.277 58.200 0.010 0.000 1.005 61 S CB -0.067 63.253 63.200 0.200 0.000 0.867 61 S HN 0.215 nan 8.310 nan 0.000 0.449 62 I N 1.987 122.458 120.570 -0.165 0.000 2.202 62 I HA -0.121 4.048 4.170 -0.001 0.000 0.242 62 I C 2.740 178.740 176.117 -0.195 0.000 1.091 62 I CA 1.193 62.330 61.300 -0.272 0.000 1.368 62 I CB -1.907 35.924 38.000 -0.281 0.000 1.058 62 I HN 0.213 nan 8.210 nan 0.000 0.410 63 A N 0.621 123.330 122.820 -0.186 0.000 1.892 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 63 A C 2.459 179.955 177.584 -0.146 0.000 1.188 63 A CA 2.811 54.733 52.037 -0.193 0.000 0.631 63 A CB -1.225 17.613 19.000 -0.271 0.000 0.822 63 A HN 0.448 nan 8.150 nan 0.000 0.447 64 T N 0.120 114.598 114.554 -0.127 0.000 2.674 64 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 64 T C 1.747 176.400 174.700 -0.078 0.000 1.039 64 T CA 1.461 63.506 62.100 -0.091 0.000 1.150 64 T CB -0.310 68.515 68.868 -0.072 0.000 0.864 64 T HN 0.184 nan 8.240 nan 0.000 0.427 65 L N 1.275 122.444 121.223 -0.090 0.000 2.083 65 L HA 0.108 4.448 4.340 -0.001 0.000 0.209 65 L C 2.817 179.639 176.870 -0.079 0.000 1.083 65 L CA 1.339 56.128 54.840 -0.084 0.000 0.752 65 L CB -1.565 40.424 42.059 -0.117 0.000 0.899 65 L HN 0.261 nan 8.230 nan 0.000 0.433 66 A N -1.137 121.621 122.820 -0.103 0.000 1.969 66 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 66 A C 2.287 179.845 177.584 -0.044 0.000 1.169 66 A CA 1.621 53.610 52.037 -0.080 0.000 0.635 66 A CB -0.415 18.521 19.000 -0.107 0.000 0.810 66 A HN 0.468 nan 8.150 nan 0.000 0.445 67 Q N -0.080 119.685 119.800 -0.059 0.000 2.137 67 Q HA -0.048 4.292 4.340 -0.001 0.000 0.198 67 Q C 2.032 178.017 176.000 -0.025 0.000 0.960 67 Q CA 1.996 57.763 55.803 -0.060 0.000 0.847 67 Q CB -0.247 28.445 28.738 -0.075 0.000 0.915 67 Q HN 0.512 nan 8.270 nan 0.000 0.448 68 S N -0.660 115.040 115.700 0.001 0.000 2.387 68 S HA -0.048 4.422 4.470 -0.001 0.000 0.226 68 S C 1.316 176.004 174.600 0.147 0.000 1.026 68 S CA 1.143 59.373 58.200 0.050 0.000 0.972 68 S CB 0.304 63.509 63.200 0.009 0.000 0.814 68 S HN 0.497 nan 8.310 nan 0.000 0.477 69 V N -1.931 118.048 119.914 0.108 0.000 3.329 69 V HA 0.550 4.670 4.120 -0.001 0.000 0.317 69 V C 1.501 177.655 176.094 0.100 0.000 1.495 69 V CA 0.258 62.599 62.300 0.069 0.000 1.105 69 V CB -0.272 31.532 31.823 -0.031 0.000 0.985 69 V HN 0.282 nan 8.190 nan 0.000 0.475 70 G N 1.957 110.857 108.800 0.166 0.000 2.450 70 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 70 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 70 G C 1.191 176.194 174.900 0.171 0.000 1.130 70 G CA 1.664 46.832 45.100 0.112 0.000 0.760 70 G HN 0.947 nan 8.290 nan 0.000 0.557 71 H N -1.049 118.015 119.070 -0.010 0.000 2.502 71 H HA 0.285 4.841 4.556 -0.001 0.000 0.283 71 H C 2.261 177.595 175.328 0.010 0.000 1.015 71 H CA 0.329 56.376 56.048 -0.000 0.000 1.298 71 H CB -0.069 29.689 29.762 -0.007 0.000 1.411 71 H HN 0.389 nan 8.280 nan 0.000 0.556 72 I N 0.936 121.386 120.570 -0.198 0.000 2.429 72 I HA -0.111 4.059 4.170 -0.001 0.000 0.247 72 I C 1.807 177.896 176.117 -0.047 0.000 1.099 72 I CA 1.220 62.409 61.300 -0.185 0.000 1.422 72 I CB 0.093 37.935 38.000 -0.262 0.000 1.112 72 I HN 0.427 nan 8.210 nan 0.000 0.430 73 S N -1.145 114.549 115.700 -0.011 0.000 2.649 73 S HA 0.390 4.860 4.470 -0.001 0.000 0.246 73 S C 1.372 176.076 174.600 0.172 0.000 1.057 73 S CA 0.353 58.585 58.200 0.053 0.000 1.051 73 S CB 1.322 64.457 63.200 -0.110 0.000 1.018 73 S HN 0.508 nan 8.310 nan 0.000 0.569 74 G N 1.394 110.284 108.800 0.149 0.000 2.179 74 G HA2 0.138 4.097 3.960 -0.001 0.000 0.220 74 G HA3 0.138 4.097 3.960 -0.001 0.000 0.220 74 G C 0.590 175.575 174.900 0.140 0.000 0.990 74 G CA 0.156 45.377 45.100 0.202 0.000 0.646 74 G HN 1.822 nan 8.290 nan 0.000 0.517 75 A N -0.954 121.930 122.820 0.106 0.000 2.560 75 A HA -0.176 4.143 4.320 -0.001 0.000 0.299 75 A C 1.137 178.719 177.584 -0.004 0.000 1.484 75 A CA 2.424 54.463 52.037 0.003 0.000 0.749 75 A CB -2.004 16.967 19.000 -0.048 0.000 1.072 75 A HN 1.449 nan 8.150 nan 0.000 0.426 76 H N 0.105 119.093 119.070 -0.137 0.000 2.261 76 H HA 0.153 4.709 4.556 -0.001 0.000 0.301 76 H C 1.610 176.860 175.328 -0.131 0.000 1.067 76 H CA 1.535 57.526 56.048 -0.095 0.000 1.297 76 H CB -0.165 29.580 29.762 -0.029 0.000 1.377 76 H HN 0.928 nan 8.280 nan 0.000 0.492 77 L N 0.317 121.535 121.223 -0.007 0.000 3.976 77 L HA -0.270 4.069 4.340 -0.001 0.000 0.418 77 L C -0.128 176.748 176.870 0.010 0.000 1.177 77 L CA 0.700 55.505 54.840 -0.058 0.000 0.968 77 L CB -1.709 40.227 42.059 -0.206 0.000 1.933 77 L HN 0.529 nan 8.230 nan 0.000 0.976 78 N N -1.418 117.322 118.700 0.067 0.000 3.063 78 N HA 0.223 4.963 4.740 -0.001 0.000 0.242 78 N C -2.230 173.355 175.510 0.126 0.000 1.146 78 N CA -1.117 51.985 53.050 0.086 0.000 0.974 78 N CB 1.712 40.229 38.487 0.051 0.000 1.584 78 N HN -0.363 nan 8.380 nan 0.000 0.636 79 P HA -0.129 nan 4.420 nan 0.000 0.217 79 P C 1.076 178.505 177.300 0.214 0.000 1.151 79 P CA 2.028 65.269 63.100 0.236 0.000 0.849 79 P CB 0.308 32.212 31.700 0.340 0.000 0.787 80 A N -1.107 121.869 122.820 0.260 0.000 1.972 80 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 80 A C 2.254 179.871 177.584 0.055 0.000 1.169 80 A CA 1.648 53.799 52.037 0.191 0.000 0.635 80 A CB -1.503 17.613 19.000 0.194 0.000 0.810 80 A HN 0.059 nan 8.150 nan 0.000 0.446 81 V N -0.840 119.110 119.914 0.060 0.000 2.302 81 V HA -0.162 3.958 4.120 -0.001 0.000 0.243 81 V C 2.699 178.838 176.094 0.074 0.000 1.036 81 V CA 2.281 64.592 62.300 0.018 0.000 1.020 81 V CB -1.245 30.559 31.823 -0.031 0.000 0.657 81 V HN 0.555 nan 8.190 nan 0.000 0.453 82 T N 1.106 115.783 114.554 0.205 0.000 2.607 82 T HA -0.214 4.136 4.350 -0.001 0.000 0.267 82 T C 1.985 176.735 174.700 0.082 0.000 1.049 82 T CA 1.768 64.049 62.100 0.303 0.000 1.162 82 T CB -0.452 68.556 68.868 0.233 0.000 0.863 82 T HN 0.194 nan 8.240 nan 0.000 0.424 83 L N 1.227 122.419 121.223 -0.052 0.000 2.081 83 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 83 L C 2.583 179.393 176.870 -0.099 0.000 1.080 83 L CA 2.216 56.940 54.840 -0.194 0.000 0.754 83 L CB -1.602 40.103 42.059 -0.589 0.000 0.893 83 L HN 0.422 nan 8.230 nan 0.000 0.433 84 G N -0.139 108.631 108.800 -0.050 0.000 2.418 84 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 84 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 84 G C 1.562 176.470 174.900 0.014 0.000 1.158 84 G CA 0.461 45.553 45.100 -0.012 0.000 0.771 84 G HN 0.283 nan 8.290 nan 0.000 0.545 85 L N 0.361 121.602 121.223 0.029 0.000 2.005 85 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 85 L C 2.812 179.712 176.870 0.050 0.000 1.072 85 L CA 0.897 55.766 54.840 0.049 0.000 0.744 85 L CB -1.342 40.784 42.059 0.112 0.000 0.895 85 L HN 0.154 nan 8.230 nan 0.000 0.433 86 L N 0.194 121.437 121.223 0.033 0.000 1.991 86 L HA -0.273 4.067 4.340 -0.001 0.000 0.221 86 L C 2.548 179.451 176.870 0.054 0.000 1.079 86 L CA 2.044 56.893 54.840 0.015 0.000 0.778 86 L CB -0.945 41.095 42.059 -0.032 0.000 0.893 86 L HN 0.201 nan 8.230 nan 0.000 0.437 87 L N -0.386 120.869 121.223 0.054 0.000 2.353 87 L HA -0.113 4.227 4.340 -0.001 0.000 0.220 87 L C 2.705 179.656 176.870 0.136 0.000 1.133 87 L CA 1.435 56.334 54.840 0.098 0.000 0.798 87 L CB -0.944 41.164 42.059 0.082 0.000 0.922 87 L HN 0.241 nan 8.230 nan 0.000 0.445 88 S N -2.018 113.746 115.700 0.105 0.000 2.558 88 S HA -0.028 4.442 4.470 -0.001 0.000 0.217 88 S C 0.976 175.627 174.600 0.086 0.000 0.975 88 S CA 0.258 58.520 58.200 0.103 0.000 0.912 88 S CB -0.376 62.868 63.200 0.074 0.000 0.776 88 S HN 0.572 nan 8.310 nan 0.000 0.526 89 C N 1.277 120.632 119.300 0.093 0.000 4.424 89 C HA -0.139 4.321 4.460 -0.001 0.000 0.304 89 C C 0.998 176.026 174.990 0.063 0.000 1.344 89 C CA 0.568 59.641 59.018 0.090 0.000 2.033 89 C CB -2.961 24.840 27.740 0.102 0.000 1.264 89 C HN 0.662 nan 8.230 nan 0.000 0.750 90 Q N -0.748 119.083 119.800 0.052 0.000 2.189 90 Q HA 0.444 4.783 4.340 -0.001 0.000 0.223 90 Q C 0.586 176.606 176.000 0.032 0.000 0.828 90 Q CA 0.243 56.072 55.803 0.042 0.000 0.967 90 Q CB 0.999 29.763 28.738 0.042 0.000 1.139 90 Q HN 0.694 nan 8.270 nan 0.000 0.497 91 I N 0.227 120.808 120.570 0.019 0.000 2.994 91 I HA 0.217 4.386 4.170 -0.001 0.000 0.306 91 I C -0.333 175.750 176.117 -0.056 0.000 1.195 91 I CA -0.689 60.593 61.300 -0.030 0.000 1.001 91 I CB 2.408 40.380 38.000 -0.047 0.000 1.244 91 I HN -0.048 nan 8.210 nan 0.000 0.437 92 S N 2.382 118.021 115.700 -0.102 0.000 2.585 92 S HA 0.343 4.813 4.470 -0.001 0.000 0.277 92 S C 1.214 175.684 174.600 -0.217 0.000 1.241 92 S CA -0.380 57.742 58.200 -0.130 0.000 1.041 92 S CB 1.673 64.816 63.200 -0.095 0.000 0.987 92 S HN 0.569 nan 8.310 nan 0.000 0.512 93 V N 1.335 121.040 119.914 -0.348 0.000 2.392 93 V HA -0.135 3.985 4.120 -0.001 0.000 0.249 93 V C 2.080 178.020 176.094 -0.256 0.000 1.059 93 V CA 1.705 63.765 62.300 -0.399 0.000 1.051 93 V CB -1.325 30.051 31.823 -0.745 0.000 0.658 93 V HN 0.796 nan 8.190 nan 0.000 0.455 94 L N 0.999 122.095 121.223 -0.211 0.000 2.081 94 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 94 L C 2.625 179.485 176.870 -0.015 0.000 1.080 94 L CA 2.675 57.457 54.840 -0.097 0.000 0.754 94 L CB -1.066 40.924 42.059 -0.115 0.000 0.893 94 L HN 0.513 nan 8.230 nan 0.000 0.433 95 R N -0.315 120.117 120.500 -0.113 0.000 2.056 95 R HA -0.001 4.339 4.340 -0.001 0.000 0.227 95 R C 2.262 178.295 176.300 -0.445 0.000 1.149 95 R CA 1.632 57.490 56.100 -0.402 0.000 0.937 95 R CB -0.928 29.052 30.300 -0.534 0.000 0.835 95 R HN 0.387 nan 8.270 nan 0.000 0.430 96 A N 1.120 123.761 122.820 -0.299 0.000 1.881 96 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 96 A C 2.276 179.834 177.584 -0.043 0.000 1.215 96 A CA 2.252 54.196 52.037 -0.155 0.000 0.648 96 A CB -1.049 17.875 19.000 -0.127 0.000 0.832 96 A HN 0.450 nan 8.150 nan 0.000 0.455 97 I N -1.978 118.562 120.570 -0.049 0.000 2.052 97 I HA -0.331 3.838 4.170 -0.001 0.000 0.235 97 I C 2.647 178.820 176.117 0.094 0.000 1.046 97 I CA 2.162 63.477 61.300 0.026 0.000 1.308 97 I CB -0.362 37.638 38.000 0.000 0.000 1.031 97 I HN 0.327 nan 8.210 nan 0.000 0.395 98 M N -0.343 119.320 119.600 0.105 0.000 2.195 98 M HA -0.254 4.225 4.480 -0.001 0.000 0.260 98 M C 2.028 178.478 176.300 0.250 0.000 1.066 98 M CA 1.896 57.318 55.300 0.203 0.000 1.089 98 M CB -0.558 32.205 32.600 0.271 0.000 1.377 98 M HN 0.177 nan 8.290 nan 0.000 0.411 99 Y N -0.401 119.882 120.300 -0.027 0.000 2.130 99 Y HA -0.028 4.522 4.550 -0.000 0.000 0.287 99 Y C 2.204 178.127 175.900 0.038 0.000 1.124 99 Y CA 1.205 59.274 58.100 -0.050 0.000 1.118 99 Y CB -0.880 37.476 38.460 -0.173 0.000 0.994 99 Y HN 0.145 nan 8.280 nan 0.000 0.497 100 I N -0.309 120.402 120.570 0.234 0.000 2.399 100 I HA -0.331 3.839 4.170 -0.001 0.000 0.254 100 I C 1.976 178.213 176.117 0.199 0.000 1.146 100 I CA 1.468 62.893 61.300 0.208 0.000 1.412 100 I CB -0.494 37.643 38.000 0.229 0.000 1.076 100 I HN 0.202 nan 8.210 nan 0.000 0.432 101 I N 0.637 121.321 120.570 0.190 0.000 2.400 101 I HA -0.143 4.027 4.170 -0.001 0.000 0.248 101 I C 2.820 179.064 176.117 0.213 0.000 1.109 101 I CA 0.953 62.360 61.300 0.178 0.000 1.425 101 I CB -0.450 37.643 38.000 0.154 0.000 1.094 101 I HN 0.103 nan 8.210 nan 0.000 0.425 102 A N 0.394 123.350 122.820 0.227 0.000 1.978 102 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 102 A C 2.233 180.024 177.584 0.345 0.000 1.170 102 A CA 1.596 53.826 52.037 0.321 0.000 0.636 102 A CB -0.512 18.645 19.000 0.262 0.000 0.810 102 A HN 0.454 nan 8.150 nan 0.000 0.448 103 Q N -1.029 118.899 119.800 0.213 0.000 1.941 103 Q HA -0.156 4.184 4.340 -0.001 0.000 0.201 103 Q C 2.356 178.479 176.000 0.206 0.000 0.982 103 Q CA 1.821 57.726 55.803 0.170 0.000 0.839 103 Q CB -0.443 28.376 28.738 0.135 0.000 0.904 103 Q HN 0.712 nan 8.270 nan 0.000 0.427 104 C N 0.049 119.478 119.300 0.215 0.000 2.391 104 C HA -0.135 4.325 4.460 -0.001 0.000 0.276 104 C C 2.696 177.877 174.990 0.319 0.000 1.217 104 C CA 0.575 59.751 59.018 0.263 0.000 1.766 104 C CB -0.958 26.873 27.740 0.151 0.000 2.046 104 C HN 0.363 nan 8.230 nan 0.000 0.475 105 V N 1.207 121.308 119.914 0.312 0.000 2.295 105 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 105 V C 2.693 178.992 176.094 0.343 0.000 1.049 105 V CA 2.395 64.910 62.300 0.357 0.000 1.024 105 V CB -1.509 30.552 31.823 0.397 0.000 0.648 105 V HN 0.650 nan 8.190 nan 0.000 0.447 106 G N -0.439 108.522 108.800 0.269 0.000 2.440 106 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 106 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 106 G C 1.762 176.670 174.900 0.014 0.000 1.154 106 G CA 1.167 46.221 45.100 -0.078 0.000 0.767 106 G HN 0.605 nan 8.290 nan 0.000 0.552 107 A N 0.991 123.876 122.820 0.109 0.000 1.845 107 A HA 0.001 4.321 4.320 -0.001 0.000 0.215 107 A C 2.400 180.051 177.584 0.111 0.000 1.195 107 A CA 1.460 53.562 52.037 0.108 0.000 0.616 107 A CB -0.541 18.568 19.000 0.181 0.000 0.832 107 A HN 0.339 nan 8.150 nan 0.000 0.443 108 I N -0.315 120.367 120.570 0.186 0.000 2.185 108 I HA -0.285 3.885 4.170 -0.001 0.000 0.246 108 I C 2.379 178.565 176.117 0.115 0.000 1.088 108 I CA 1.512 62.909 61.300 0.162 0.000 1.347 108 I CB -0.308 37.837 38.000 0.242 0.000 1.041 108 I HN 0.189 nan 8.210 nan 0.000 0.415 109 V N 0.654 120.645 119.914 0.127 0.000 2.307 109 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 109 V C 2.636 178.766 176.094 0.061 0.000 1.045 109 V CA 1.997 64.358 62.300 0.101 0.000 1.024 109 V CB -1.036 30.857 31.823 0.116 0.000 0.651 109 V HN 0.506 nan 8.190 nan 0.000 0.449 110 A N -0.020 122.822 122.820 0.036 0.000 1.858 110 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 110 A C 2.375 179.992 177.584 0.055 0.000 1.190 110 A CA 2.469 54.538 52.037 0.053 0.000 0.617 110 A CB -1.164 17.848 19.000 0.021 0.000 0.827 110 A HN 0.492 nan 8.150 nan 0.000 0.443 111 T N 0.332 114.896 114.554 0.017 0.000 2.849 111 T HA -0.024 4.325 4.350 -0.001 0.000 0.270 111 T C 1.867 176.571 174.700 0.006 0.000 1.066 111 T CA 1.452 63.546 62.100 -0.010 0.000 1.130 111 T CB -0.281 68.574 68.868 -0.021 0.000 0.864 111 T HN 0.590 nan 8.240 nan 0.000 0.481 112 A N 0.379 123.218 122.820 0.031 0.000 2.132 112 A HA 0.306 4.626 4.320 -0.001 0.000 0.213 112 A C 2.072 179.691 177.584 0.057 0.000 1.154 112 A CA 0.210 52.270 52.037 0.037 0.000 0.753 112 A CB -0.320 18.707 19.000 0.045 0.000 0.826 112 A HN 0.534 nan 8.150 nan 0.000 0.469 113 I N -0.781 119.840 120.570 0.084 0.000 2.876 113 I HA -0.069 4.101 4.170 -0.001 0.000 0.264 113 I C 2.037 178.245 176.117 0.151 0.000 1.204 113 I CA 0.510 61.880 61.300 0.116 0.000 1.485 113 I CB -0.104 37.977 38.000 0.134 0.000 1.103 113 I HN 0.238 nan 8.210 nan 0.000 0.446 114 L N 0.018 121.307 121.223 0.110 0.000 2.109 114 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 114 L C 2.674 179.560 176.870 0.026 0.000 1.086 114 L CA 0.878 55.734 54.840 0.027 0.000 0.760 114 L CB -0.342 41.660 42.059 -0.095 0.000 0.910 114 L HN 0.142 nan 8.230 nan 0.000 0.437 115 S N 0.079 115.796 115.700 0.028 0.000 2.380 115 S HA -0.213 4.257 4.470 -0.001 0.000 0.229 115 S C 1.924 176.548 174.600 0.040 0.000 1.043 115 S CA 1.525 59.741 58.200 0.027 0.000 1.038 115 S CB -0.628 62.587 63.200 0.025 0.000 0.872 115 S HN 0.653 nan 8.310 nan 0.000 0.456 116 G N 1.466 110.298 108.800 0.052 0.000 2.396 116 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.214 116 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.214 116 G C 1.270 176.208 174.900 0.062 0.000 1.166 116 G CA 0.350 45.483 45.100 0.054 0.000 0.793 116 G HN 0.378 nan 8.290 nan 0.000 0.533 117 I N 1.279 121.896 120.570 0.079 0.000 2.208 117 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 117 I C 2.356 178.510 176.117 0.061 0.000 1.097 117 I CA 1.580 62.927 61.300 0.078 0.000 1.363 117 I CB -1.066 36.997 38.000 0.105 0.000 1.051 117 I HN 0.209 nan 8.210 nan 0.000 0.413 118 T N 0.089 114.681 114.554 0.064 0.000 3.214 118 T HA 0.093 4.442 4.350 -0.001 0.000 0.264 118 T C 1.689 176.451 174.700 0.104 0.000 1.012 118 T CA 0.631 62.811 62.100 0.134 0.000 0.901 118 T CB -0.282 68.673 68.868 0.144 0.000 1.070 118 T HN 0.453 nan 8.240 nan 0.000 0.561 119 S N 0.401 116.141 115.700 0.067 0.000 2.392 119 S HA -0.155 4.314 4.470 -0.001 0.000 0.232 119 S C 2.058 176.673 174.600 0.023 0.000 1.041 119 S CA 1.705 59.928 58.200 0.039 0.000 1.026 119 S CB -0.989 62.232 63.200 0.035 0.000 0.845 119 S HN 0.473 nan 8.310 nan 0.000 0.465 120 S N 0.445 116.171 115.700 0.042 0.000 2.641 120 S HA 0.102 4.571 4.470 -0.001 0.000 0.239 120 S C 0.279 174.843 174.600 -0.060 0.000 0.972 120 S CA -0.221 57.985 58.200 0.010 0.000 0.954 120 S CB -0.912 62.317 63.200 0.049 0.000 0.767 120 S HN 0.481 nan 8.310 nan 0.000 0.539 121 L N 1.281 122.462 121.223 -0.069 0.000 2.322 121 L HA 0.542 4.882 4.340 -0.001 0.000 0.279 121 L C -1.773 175.006 176.870 -0.151 0.000 1.036 121 L CA -1.957 52.780 54.840 -0.172 0.000 0.807 121 L CB 1.043 43.008 42.059 -0.157 0.000 1.226 121 L HN -0.038 nan 8.230 nan 0.000 0.433 122 P HA -0.093 nan 4.420 nan 0.000 0.212 122 P C -0.540 176.676 177.300 -0.139 0.000 1.180 122 P CA 0.587 63.591 63.100 -0.159 0.000 0.770 122 P CB 0.153 31.738 31.700 -0.192 0.000 0.568 123 D N 0.691 120.999 120.400 -0.153 0.000 2.911 123 D HA -0.060 4.580 4.640 -0.001 0.000 0.233 123 D C 0.217 176.446 176.300 -0.118 0.000 1.134 123 D CA 0.290 54.223 54.000 -0.112 0.000 1.011 123 D CB -1.500 39.240 40.800 -0.101 0.000 1.174 123 D HN 0.129 nan 8.370 nan 0.000 0.440 124 N N 1.341 119.979 118.700 -0.104 0.000 2.381 124 N HA -0.108 4.631 4.740 -0.001 0.000 0.288 124 N C 1.089 176.581 175.510 -0.030 0.000 1.346 124 N CA 0.118 53.126 53.050 -0.071 0.000 0.970 124 N CB 0.431 38.894 38.487 -0.040 0.000 1.351 124 N HN 0.083 nan 8.380 nan 0.000 0.488 125 S N 3.180 118.872 115.700 -0.014 0.000 2.562 125 S HA 0.012 4.482 4.470 -0.001 0.000 0.221 125 S C 1.145 175.747 174.600 0.003 0.000 0.975 125 S CA -0.133 58.069 58.200 0.004 0.000 0.918 125 S CB -0.314 62.902 63.200 0.027 0.000 0.772 125 S HN 0.656 nan 8.310 nan 0.000 0.531 126 L N 0.673 121.905 121.223 0.014 0.000 3.634 126 L HA -0.203 4.137 4.340 -0.001 0.000 0.423 126 L C 1.061 177.931 176.870 0.000 0.000 1.253 126 L CA 0.085 54.926 54.840 0.001 0.000 0.885 126 L CB -2.410 39.632 42.059 -0.027 0.000 1.789 126 L HN 0.660 nan 8.230 nan 0.000 0.904 127 G N 0.292 109.114 108.800 0.038 0.000 2.341 127 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.292 127 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.292 127 G C 0.209 175.098 174.900 -0.018 0.000 1.021 127 G CA 0.583 45.702 45.100 0.032 0.000 0.905 127 G HN 0.502 nan 8.290 nan 0.000 0.508 128 L N 0.101 121.309 121.223 -0.026 0.000 2.453 128 L HA 0.234 4.573 4.340 -0.001 0.000 0.272 128 L C 0.416 177.239 176.870 -0.079 0.000 1.182 128 L CA -0.749 54.057 54.840 -0.055 0.000 0.858 128 L CB 0.298 42.332 42.059 -0.041 0.000 1.120 128 L HN 0.171 nan 8.230 nan 0.000 0.474 129 N N 4.464 123.061 118.700 -0.171 0.000 2.431 129 N HA 0.330 5.069 4.740 -0.001 0.000 0.265 129 N C -0.690 174.811 175.510 -0.016 0.000 1.184 129 N CA 0.083 52.928 53.050 -0.341 0.000 0.943 129 N CB 1.289 39.115 38.487 -1.101 0.000 1.080 129 N HN 0.641 nan 8.380 nan 0.000 0.477 130 A N 2.853 125.696 122.820 0.040 0.000 2.422 130 A HA 0.301 4.621 4.320 -0.001 0.000 0.302 130 A C -0.337 177.333 177.584 0.143 0.000 1.041 130 A CA -0.735 51.395 52.037 0.155 0.000 0.708 130 A CB 1.317 20.371 19.000 0.090 0.000 1.257 130 A HN 0.568 nan 8.150 nan 0.000 0.414 131 L N 2.733 124.053 121.223 0.163 0.000 2.534 131 L HA 0.376 4.716 4.340 -0.001 0.000 0.271 131 L C 0.731 177.646 176.870 0.075 0.000 1.178 131 L CA 0.529 55.435 54.840 0.111 0.000 0.907 131 L CB 0.022 42.124 42.059 0.072 0.000 1.164 131 L HN 0.914 nan 8.230 nan 0.000 0.482 132 A N 8.111 130.968 122.820 0.061 0.000 2.407 132 A HA 0.475 4.795 4.320 -0.001 0.000 0.248 132 A C -2.158 175.448 177.584 0.037 0.000 1.082 132 A CA -1.215 50.841 52.037 0.033 0.000 0.785 132 A CB -0.391 18.607 19.000 -0.005 0.000 1.020 132 A HN 0.699 nan 8.150 nan 0.000 0.489 133 P HA 0.235 nan 4.420 nan 0.000 0.257 133 P C 0.902 178.219 177.300 0.027 0.000 1.189 133 P CA 2.021 65.137 63.100 0.028 0.000 0.780 133 P CB 0.326 32.038 31.700 0.020 0.000 0.772 134 G N 1.855 110.678 108.800 0.039 0.000 2.255 134 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.196 134 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.196 134 G C -0.072 174.867 174.900 0.066 0.000 0.998 134 G CA -0.462 44.664 45.100 0.044 0.000 0.656 134 G HN 0.456 nan 8.290 nan 0.000 0.490 135 V N 4.014 123.974 119.914 0.077 0.000 2.353 135 V HA 0.271 4.391 4.120 -0.001 0.000 0.264 135 V C 0.381 176.516 176.094 0.068 0.000 1.049 135 V CA -0.748 61.611 62.300 0.099 0.000 0.896 135 V CB 0.853 32.755 31.823 0.131 0.000 1.025 135 V HN 0.509 nan 8.190 nan 0.000 0.475 136 N N 3.656 122.390 118.700 0.057 0.000 2.349 136 N HA -0.061 4.678 4.740 -0.001 0.000 0.296 136 N C 0.346 175.883 175.510 0.045 0.000 1.304 136 N CA 0.063 53.142 53.050 0.047 0.000 1.051 136 N CB 0.091 38.602 38.487 0.039 0.000 1.466 136 N HN 0.536 nan 8.380 nan 0.000 0.487 137 S N 1.018 116.748 115.700 0.050 0.000 2.542 137 S HA 0.207 4.677 4.470 -0.001 0.000 0.287 137 S C 1.612 176.250 174.600 0.063 0.000 1.315 137 S CA 0.608 58.834 58.200 0.043 0.000 1.037 137 S CB 0.204 63.444 63.200 0.067 0.000 0.822 137 S HN 0.933 nan 8.310 nan 0.000 0.513 138 G N 1.668 110.493 108.800 0.042 0.000 5.426 138 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.297 138 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.297 138 G C 0.891 175.823 174.900 0.054 0.000 1.422 138 G CA 0.694 45.864 45.100 0.118 0.000 0.938 138 G HN 0.698 nan 8.290 nan 0.000 0.754 139 Q N 2.138 121.970 119.800 0.053 0.000 2.541 139 Q HA 0.233 4.572 4.340 -0.001 0.000 0.215 139 Q C 2.216 178.215 176.000 -0.002 0.000 0.977 139 Q CA 1.557 57.376 55.803 0.027 0.000 0.934 139 Q CB -0.575 28.180 28.738 0.028 0.000 0.988 139 Q HN 0.789 nan 8.270 nan 0.000 0.521 140 G N 0.369 109.166 108.800 -0.006 0.000 3.042 140 G HA2 0.000 3.960 3.960 -0.001 0.000 0.212 140 G HA3 0.000 3.960 3.960 -0.001 0.000 0.212 140 G C 0.921 175.793 174.900 -0.048 0.000 1.166 140 G CA -0.217 44.871 45.100 -0.020 0.000 0.767 140 G HN 0.437 nan 8.290 nan 0.000 0.546 141 L N -0.247 120.939 121.223 -0.062 0.000 2.592 141 L HA 0.396 4.736 4.340 -0.001 0.000 0.227 141 L C 2.046 178.883 176.870 -0.054 0.000 1.127 141 L CA 0.652 55.439 54.840 -0.088 0.000 0.884 141 L CB 0.107 42.078 42.059 -0.147 0.000 1.065 141 L HN 0.042 nan 8.230 nan 0.000 0.457 142 G N 0.188 108.957 108.800 -0.053 0.000 2.534 142 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.217 142 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.217 142 G C 1.371 176.228 174.900 -0.072 0.000 1.128 142 G CA 0.348 45.418 45.100 -0.050 0.000 0.784 142 G HN 0.294 nan 8.290 nan 0.000 0.542 143 I N 1.160 121.672 120.570 -0.097 0.000 2.110 143 I HA -0.063 4.107 4.170 -0.001 0.000 0.236 143 I C 2.584 178.661 176.117 -0.067 0.000 1.068 143 I CA 1.016 62.248 61.300 -0.114 0.000 1.333 143 I CB -0.921 37.008 38.000 -0.120 0.000 1.054 143 I HN 0.161 nan 8.210 nan 0.000 0.402 144 E N 0.740 120.915 120.200 -0.042 0.000 2.118 144 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 144 E C 2.333 178.924 176.600 -0.016 0.000 0.992 144 E CA 1.102 57.485 56.400 -0.028 0.000 0.804 144 E CB -0.259 29.449 29.700 0.014 0.000 0.741 144 E HN 0.516 nan 8.360 nan 0.000 0.458 145 I N 0.758 121.322 120.570 -0.009 0.000 2.179 145 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 145 I C 2.323 178.444 176.117 0.007 0.000 1.088 145 I CA 0.791 62.098 61.300 0.013 0.000 1.357 145 I CB -0.163 37.847 38.000 0.017 0.000 1.051 145 I HN 0.077 nan 8.210 nan 0.000 0.409 146 I N 0.660 121.221 120.570 -0.014 0.000 2.286 146 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 146 I C 2.691 178.800 176.117 -0.013 0.000 1.104 146 I CA 1.568 62.860 61.300 -0.014 0.000 1.397 146 I CB -1.728 36.252 38.000 -0.033 0.000 1.072 146 I HN 0.228 nan 8.210 nan 0.000 0.417 147 G N 0.546 109.329 108.800 -0.028 0.000 2.440 147 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 147 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 147 G C 1.645 176.538 174.900 -0.012 0.000 1.154 147 G CA 1.444 46.526 45.100 -0.030 0.000 0.767 147 G HN 0.334 nan 8.290 nan 0.000 0.552 148 T N 0.964 115.515 114.554 -0.005 0.000 2.942 148 T HA -0.014 4.336 4.350 -0.001 0.000 0.265 148 T C 2.180 176.894 174.700 0.023 0.000 1.062 148 T CA 0.852 62.961 62.100 0.015 0.000 1.139 148 T CB -0.145 68.745 68.868 0.036 0.000 0.883 148 T HN 0.127 nan 8.240 nan 0.000 0.468 149 L N 2.561 123.798 121.223 0.025 0.000 1.955 149 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 149 L C 2.559 179.439 176.870 0.018 0.000 1.072 149 L CA 2.338 57.195 54.840 0.028 0.000 0.755 149 L CB -1.332 40.745 42.059 0.030 0.000 0.888 149 L HN 0.328 nan 8.230 nan 0.000 0.432 150 Q N -0.427 119.381 119.800 0.013 0.000 2.173 150 Q HA -0.263 4.077 4.340 -0.001 0.000 0.208 150 Q C 2.001 178.002 176.000 0.001 0.000 0.989 150 Q CA 2.547 58.356 55.803 0.010 0.000 0.872 150 Q CB -1.432 27.313 28.738 0.011 0.000 0.909 150 Q HN 0.539 nan 8.270 nan 0.000 0.420 151 L N 0.321 121.547 121.223 0.004 0.000 1.961 151 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 151 L C 2.272 179.125 176.870 -0.028 0.000 1.072 151 L CA 1.777 56.614 54.840 -0.004 0.000 0.749 151 L CB -0.991 41.073 42.059 0.008 0.000 0.889 151 L HN 0.198 nan 8.230 nan 0.000 0.432 152 V N 0.010 119.911 119.914 -0.021 0.000 2.380 152 V HA -0.299 3.820 4.120 -0.001 0.000 0.251 152 V C 2.624 178.677 176.094 -0.068 0.000 1.063 152 V CA 1.912 64.189 62.300 -0.038 0.000 1.055 152 V CB -0.882 30.936 31.823 -0.008 0.000 0.657 152 V HN 0.607 nan 8.190 nan 0.000 0.455 153 L N -0.222 120.972 121.223 -0.049 0.000 2.046 153 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 153 L C 2.398 179.174 176.870 -0.155 0.000 1.077 153 L CA 2.318 57.109 54.840 -0.081 0.000 0.747 153 L CB -0.938 41.113 42.059 -0.013 0.000 0.896 153 L HN 0.433 nan 8.230 nan 0.000 0.432 154 C N -1.583 117.657 119.300 -0.100 0.000 2.429 154 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 154 C C 2.699 177.602 174.990 -0.146 0.000 1.262 154 C CA 1.051 60.007 59.018 -0.103 0.000 1.733 154 C CB -0.821 26.890 27.740 -0.049 0.000 2.010 154 C HN 0.486 nan 8.230 nan 0.000 0.483 155 V N 1.126 120.956 119.914 -0.139 0.000 2.490 155 V HA -0.199 3.920 4.120 -0.001 0.000 0.250 155 V C 2.323 178.297 176.094 -0.201 0.000 1.061 155 V CA 2.032 64.239 62.300 -0.155 0.000 1.064 155 V CB -0.572 31.161 31.823 -0.151 0.000 0.670 155 V HN 0.587 nan 8.190 nan 0.000 0.461 156 L N -0.191 120.869 121.223 -0.273 0.000 2.109 156 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 156 L C 2.677 179.195 176.870 -0.587 0.000 1.086 156 L CA 1.401 56.013 54.840 -0.380 0.000 0.760 156 L CB -0.735 41.069 42.059 -0.424 0.000 0.910 156 L HN 0.339 nan 8.230 nan 0.000 0.437 157 A N -0.545 121.850 122.820 -0.708 0.000 1.929 157 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 157 A C 2.310 179.782 177.584 -0.187 0.000 1.176 157 A CA 1.905 53.617 52.037 -0.541 0.000 0.628 157 A CB -0.733 18.068 19.000 -0.333 0.000 0.816 157 A HN 0.324 nan 8.150 nan 0.000 0.444 158 T N -1.152 113.305 114.554 -0.161 0.000 2.962 158 T HA -0.044 4.306 4.350 -0.001 0.000 0.270 158 T C 1.574 176.232 174.700 -0.070 0.000 1.088 158 T CA 1.802 63.849 62.100 -0.088 0.000 1.127 158 T CB -0.132 68.686 68.868 -0.082 0.000 0.883 158 T HN 0.488 nan 8.240 nan 0.000 0.493 159 T N 0.743 115.245 114.554 -0.088 0.000 3.174 159 T HA 0.095 4.444 4.350 -0.001 0.000 0.269 159 T C 1.250 175.935 174.700 -0.025 0.000 1.017 159 T CA -0.138 61.930 62.100 -0.053 0.000 0.899 159 T CB -0.219 68.611 68.868 -0.062 0.000 1.077 159 T HN 0.105 nan 8.240 nan 0.000 0.552 160 D N 2.208 122.599 120.400 -0.015 0.000 2.172 160 D HA -0.206 4.434 4.640 -0.001 0.000 0.196 160 D C 1.758 178.089 176.300 0.052 0.000 0.999 160 D CA 1.636 55.674 54.000 0.063 0.000 0.856 160 D CB 0.053 40.945 40.800 0.154 0.000 0.934 160 D HN 0.491 nan 8.370 nan 0.000 0.453 161 R N -1.757 118.762 120.500 0.031 0.000 3.569 161 R HA -0.245 4.095 4.340 -0.001 0.000 0.372 161 R C 1.478 177.792 176.300 0.023 0.000 0.548 161 R CA 2.036 58.150 56.100 0.023 0.000 1.528 161 R CB -1.600 28.713 30.300 0.022 0.000 1.868 161 R HN 0.275 nan 8.270 nan 0.000 0.376 162 R N 0.671 121.189 120.500 0.030 0.000 2.275 162 R HA 0.204 4.544 4.340 -0.001 0.000 0.199 162 R C 0.280 176.593 176.300 0.021 0.000 0.989 162 R CA 0.847 56.959 56.100 0.020 0.000 1.016 162 R CB 0.035 30.344 30.300 0.015 0.000 0.918 162 R HN 0.241 nan 8.270 nan 0.000 0.473 163 R N 0.741 121.259 120.500 0.030 0.000 2.490 163 R HA 0.274 4.613 4.340 -0.001 0.000 0.278 163 R C 0.409 176.719 176.300 0.017 0.000 1.069 163 R CA -0.103 56.014 56.100 0.028 0.000 1.080 163 R CB 0.763 31.087 30.300 0.040 0.000 1.030 163 R HN 0.038 nan 8.270 nan 0.000 0.491 164 R N 0.997 121.505 120.500 0.014 0.000 2.563 164 R HA 0.023 4.363 4.340 -0.001 0.000 0.443 164 R C -0.389 175.916 176.300 0.008 0.000 0.956 164 R CA 0.052 56.157 56.100 0.009 0.000 1.141 164 R CB 0.590 30.895 30.300 0.007 0.000 1.553 164 R HN 0.701 nan 8.270 nan 0.000 0.577 165 D N -0.529 119.878 120.400 0.011 0.000 2.469 165 D HA 0.015 4.654 4.640 -0.001 0.000 0.213 165 D C 0.406 176.712 176.300 0.010 0.000 1.135 165 D CA -0.195 53.811 54.000 0.010 0.000 0.834 165 D CB 0.452 41.260 40.800 0.013 0.000 1.009 165 D HN -0.065 nan 8.370 nan 0.000 0.507 166 L N 1.402 122.631 121.223 0.009 0.000 2.461 166 L HA 0.544 4.883 4.340 -0.001 0.000 0.272 166 L C 1.031 177.904 176.870 0.004 0.000 1.197 166 L CA 0.498 55.342 54.840 0.006 0.000 0.836 166 L CB 0.752 42.812 42.059 0.002 0.000 1.105 166 L HN 0.146 nan 8.230 nan 0.000 0.477 167 G N 0.186 108.988 108.800 0.004 0.000 2.667 167 G HA2 0.624 4.584 3.960 -0.001 0.000 0.298 167 G HA3 0.624 4.584 3.960 -0.001 0.000 0.298 167 G C -0.274 174.629 174.900 0.005 0.000 1.377 167 G CA 0.180 45.282 45.100 0.003 0.000 0.964 167 G HN 0.990 nan 8.290 nan 0.000 0.493 168 G N -0.148 108.653 108.800 0.002 0.000 2.615 168 G HA2 0.229 4.189 3.960 -0.001 0.000 0.218 168 G HA3 0.229 4.189 3.960 -0.001 0.000 0.218 168 G C 0.249 175.147 174.900 -0.003 0.000 1.339 168 G CA 0.264 45.367 45.100 0.005 0.000 0.884 168 G HN 1.942 nan 8.290 nan 0.000 0.559 169 S N 0.474 116.173 115.700 -0.002 0.000 2.430 169 S HA 0.550 5.020 4.470 -0.001 0.000 0.289 169 S C 1.708 176.294 174.600 -0.024 0.000 1.143 169 S CA 0.675 58.863 58.200 -0.021 0.000 1.067 169 S CB 0.710 63.891 63.200 -0.033 0.000 0.964 169 S HN 2.014 nan 8.310 nan 0.000 0.485 170 G N 6.449 115.228 108.800 -0.034 0.000 2.446 170 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.217 170 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.217 170 G C -1.107 173.759 174.900 -0.056 0.000 1.168 170 G CA 0.704 45.780 45.100 -0.040 0.000 0.771 170 G HN 0.604 nan 8.290 nan 0.000 0.551 171 P HA -0.086 nan 4.420 nan 0.000 0.214 171 P C 2.164 179.387 177.300 -0.127 0.000 1.163 171 P CA 0.592 63.634 63.100 -0.098 0.000 0.883 171 P CB -0.141 31.500 31.700 -0.098 0.000 0.788 172 L N -1.101 120.043 121.223 -0.131 0.000 2.012 172 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 172 L C 2.267 179.053 176.870 -0.139 0.000 1.073 172 L CA 1.889 56.599 54.840 -0.216 0.000 0.748 172 L CB -0.914 41.066 42.059 -0.131 0.000 0.891 172 L HN -0.037 nan 8.230 nan 0.000 0.431 173 A N 0.017 122.840 122.820 0.005 0.000 1.883 173 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 173 A C 2.094 179.704 177.584 0.044 0.000 1.186 173 A CA 1.737 53.828 52.037 0.090 0.000 0.624 173 A CB -0.683 18.347 19.000 0.050 0.000 0.822 173 A HN 0.451 nan 8.150 nan 0.000 0.444 174 I N -0.470 120.081 120.570 -0.030 0.000 2.315 174 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 174 I C 2.634 178.717 176.117 -0.057 0.000 1.117 174 I CA 0.982 62.252 61.300 -0.049 0.000 1.404 174 I CB -0.493 37.456 38.000 -0.086 0.000 1.071 174 I HN 0.419 nan 8.210 nan 0.000 0.419 175 G N 0.562 109.289 108.800 -0.121 0.000 2.402 175 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 175 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 175 G C 1.427 176.274 174.900 -0.089 0.000 1.162 175 G CA 0.375 45.374 45.100 -0.169 0.000 0.777 175 G HN 0.195 nan 8.290 nan 0.000 0.539 176 F N 1.329 121.266 119.950 -0.022 0.000 2.293 176 F HA 0.012 4.539 4.527 -0.001 0.000 0.300 176 F C 2.950 178.748 175.800 -0.004 0.000 1.086 176 F CA 0.867 58.860 58.000 -0.012 0.000 1.375 176 F CB -0.480 38.511 39.000 -0.014 0.000 1.045 176 F HN 0.222 nan 8.300 nan 0.000 0.516 177 S N -0.283 115.517 115.700 0.167 0.000 2.368 177 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 177 S C 2.238 176.897 174.600 0.097 0.000 1.029 177 S CA 1.316 59.574 58.200 0.097 0.000 0.988 177 S CB -0.467 62.761 63.200 0.046 0.000 0.838 177 S HN 0.085 nan 8.310 nan 0.000 0.462 178 V N 1.963 121.928 119.914 0.085 0.000 2.515 178 V HA -0.067 4.053 4.120 -0.001 0.000 0.250 178 V C 2.783 178.964 176.094 0.145 0.000 1.058 178 V CA 1.640 64.010 62.300 0.116 0.000 1.064 178 V CB -1.204 30.662 31.823 0.073 0.000 0.675 178 V HN 0.603 nan 8.190 nan 0.000 0.461 179 A N -0.166 122.723 122.820 0.116 0.000 1.898 179 A HA -0.093 4.227 4.320 -0.001 0.000 0.214 179 A C 2.102 179.768 177.584 0.137 0.000 1.183 179 A CA 1.466 53.564 52.037 0.102 0.000 0.622 179 A CB -0.494 18.609 19.000 0.172 0.000 0.824 179 A HN 0.421 nan 8.150 nan 0.000 0.444 180 L N 0.591 121.895 121.223 0.134 0.000 2.043 180 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 180 L C 2.318 179.242 176.870 0.090 0.000 1.075 180 L CA 2.358 57.252 54.840 0.091 0.000 0.752 180 L CB -1.227 40.873 42.059 0.069 0.000 0.891 180 L HN 0.310 nan 8.230 nan 0.000 0.432 181 G N -1.797 107.075 108.800 0.119 0.000 2.446 181 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.217 181 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.217 181 G C 1.329 176.249 174.900 0.032 0.000 1.168 181 G CA 1.180 46.324 45.100 0.073 0.000 0.771 181 G HN 0.590 nan 8.290 nan 0.000 0.551 182 H N 0.085 119.108 119.070 -0.078 0.000 2.462 182 H HA 0.164 4.719 4.556 -0.001 0.000 0.292 182 H C 2.550 177.835 175.328 -0.072 0.000 1.049 182 H CA 0.548 56.519 56.048 -0.128 0.000 1.334 182 H CB -0.233 29.409 29.762 -0.201 0.000 1.404 182 H HN 0.259 nan 8.280 nan 0.000 0.544 183 L N 0.044 121.324 121.223 0.094 0.000 2.265 183 L HA -0.132 4.208 4.340 -0.001 0.000 0.215 183 L C 2.218 179.114 176.870 0.044 0.000 1.117 183 L CA 0.597 55.466 54.840 0.048 0.000 0.782 183 L CB -0.108 41.976 42.059 0.042 0.000 0.914 183 L HN 0.349 nan 8.230 nan 0.000 0.441 184 L N -0.422 120.831 121.223 0.050 0.000 2.189 184 L HA 0.093 4.433 4.340 -0.001 0.000 0.199 184 L C 2.344 179.305 176.870 0.152 0.000 1.074 184 L CA 1.617 56.506 54.840 0.082 0.000 0.783 184 L CB -0.409 41.671 42.059 0.035 0.000 0.955 184 L HN 0.143 nan 8.230 nan 0.000 0.460 185 A N -0.240 122.606 122.820 0.043 0.000 2.178 185 A HA 0.087 4.407 4.320 -0.001 0.000 0.211 185 A C 2.098 179.657 177.584 -0.042 0.000 1.157 185 A CA 0.121 52.184 52.037 0.042 0.000 0.780 185 A CB -0.321 18.613 19.000 -0.109 0.000 0.828 185 A HN 0.454 nan 8.150 nan 0.000 0.476 186 I N 0.268 120.773 120.570 -0.108 0.000 2.118 186 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 186 I C 1.884 177.909 176.117 -0.152 0.000 1.070 186 I CA 1.753 62.962 61.300 -0.152 0.000 1.327 186 I CB -0.387 37.539 38.000 -0.122 0.000 1.034 186 I HN 0.298 nan 8.210 nan 0.000 0.405 187 D N 0.052 120.330 120.400 -0.204 0.000 2.097 187 D HA -0.191 4.448 4.640 -0.001 0.000 0.195 187 D C 2.094 178.192 176.300 -0.337 0.000 0.989 187 D CA 1.678 55.477 54.000 -0.334 0.000 0.827 187 D CB -0.408 40.060 40.800 -0.553 0.000 0.966 187 D HN 0.348 nan 8.370 nan 0.000 0.456 188 Y N 0.786 121.051 120.300 -0.058 0.000 2.092 188 Y HA -0.119 4.431 4.550 -0.001 0.000 0.282 188 Y C 2.589 178.467 175.900 -0.036 0.000 1.126 188 Y CA 1.601 59.676 58.100 -0.041 0.000 1.111 188 Y CB -0.792 37.644 38.460 -0.041 0.000 0.987 188 Y HN 0.042 nan 8.280 nan 0.000 0.489 189 T N -3.907 110.710 114.554 0.106 0.000 3.084 189 T HA 0.458 4.808 4.350 -0.001 0.000 0.270 189 T C 1.408 176.048 174.700 -0.101 0.000 1.008 189 T CA 0.252 62.379 62.100 0.045 0.000 0.900 189 T CB 0.109 69.038 68.868 0.101 0.000 1.084 189 T HN 0.590 nan 8.240 nan 0.000 0.538 190 G N 0.881 109.601 108.800 -0.133 0.000 2.162 190 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 190 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 190 G C 0.615 175.311 174.900 -0.340 0.000 0.976 190 G CA -0.111 44.865 45.100 -0.205 0.000 0.655 190 G HN 1.787 nan 8.290 nan 0.000 0.533 191 C N -1.163 117.923 119.300 -0.356 0.000 1.444 191 C HA 0.148 4.608 4.460 -0.001 0.000 0.202 191 C C 1.804 176.428 174.990 -0.610 0.000 0.749 191 C CA 1.135 59.841 59.018 -0.520 0.000 3.393 191 C CB -1.052 26.200 27.740 -0.812 0.000 1.918 191 C HN 2.032 nan 8.230 nan 0.000 0.218 192 G N 4.935 113.430 108.800 -0.509 0.000 2.797 192 G HA2 0.352 4.312 3.960 -0.001 0.000 0.211 192 G HA3 0.352 4.312 3.960 -0.001 0.000 0.211 192 G C 1.142 175.878 174.900 -0.274 0.000 1.236 192 G CA 0.281 45.105 45.100 -0.460 0.000 0.833 192 G HN 2.306 nan 8.290 nan 0.000 0.624 193 I N -0.663 119.790 120.570 -0.194 0.000 5.273 193 I HA -0.263 3.907 4.170 -0.001 0.000 0.127 193 I C -0.647 175.443 176.117 -0.046 0.000 1.438 193 I CA 1.223 62.466 61.300 -0.095 0.000 2.623 193 I CB -1.506 36.443 38.000 -0.085 0.000 2.553 193 I HN 0.261 nan 8.210 nan 0.000 0.319 194 N N 0.699 119.345 118.700 -0.091 0.000 3.357 194 N HA 0.258 4.998 4.740 -0.001 0.000 0.206 194 N C -1.921 173.474 175.510 -0.193 0.000 1.458 194 N CA -0.990 52.030 53.050 -0.051 0.000 0.776 194 N CB 1.132 39.677 38.487 0.097 0.000 1.626 194 N HN -0.142 nan 8.380 nan 0.000 0.644 195 P HA -0.210 nan 4.420 nan 0.000 0.219 195 P C 1.179 178.141 177.300 -0.565 0.000 1.161 195 P CA 2.495 64.987 63.100 -1.014 0.000 0.909 195 P CB 0.320 30.909 31.700 -1.851 0.000 0.793 196 A N -0.574 122.087 122.820 -0.265 0.000 1.933 196 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 196 A C 2.405 180.086 177.584 0.163 0.000 1.175 196 A CA 1.589 53.660 52.037 0.057 0.000 0.628 196 A CB -1.034 18.029 19.000 0.104 0.000 0.814 196 A HN 0.033 nan 8.150 nan 0.000 0.444 197 R N 0.191 120.748 120.500 0.094 0.000 2.075 197 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 197 R C 2.126 178.456 176.300 0.050 0.000 1.126 197 R CA 1.964 58.118 56.100 0.090 0.000 0.963 197 R CB -0.700 29.679 30.300 0.132 0.000 0.858 197 R HN 0.459 nan 8.270 nan 0.000 0.435 198 S N 0.971 116.663 115.700 -0.014 0.000 2.348 198 S HA -0.151 4.319 4.470 -0.001 0.000 0.221 198 S C 1.633 176.358 174.600 0.208 0.000 1.033 198 S CA 1.482 59.659 58.200 -0.038 0.000 1.010 198 S CB -0.612 62.487 63.200 -0.168 0.000 0.891 198 S HN 0.397 nan 8.310 nan 0.000 0.442 199 F N 2.496 122.620 119.950 0.289 0.000 2.087 199 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 199 F C 2.353 178.260 175.800 0.178 0.000 1.100 199 F CA 1.528 59.823 58.000 0.492 0.000 1.226 199 F CB -0.997 38.367 39.000 0.607 0.000 0.983 199 F HN 0.258 nan 8.300 nan 0.000 0.479 200 G N -1.358 107.602 108.800 0.267 0.000 2.442 200 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 200 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 200 G C 1.796 176.662 174.900 -0.056 0.000 1.141 200 G CA 1.100 46.267 45.100 0.111 0.000 0.763 200 G HN 0.449 nan 8.290 nan 0.000 0.554 201 S N 0.687 116.343 115.700 -0.074 0.000 2.362 201 S HA -0.081 4.389 4.470 -0.001 0.000 0.221 201 S C 2.746 177.203 174.600 -0.238 0.000 1.032 201 S CA 1.342 59.469 58.200 -0.121 0.000 0.973 201 S CB -0.233 62.917 63.200 -0.083 0.000 0.849 201 S HN 0.635 nan 8.310 nan 0.000 0.465 202 S N 2.063 117.556 115.700 -0.345 0.000 2.442 202 S HA -0.095 4.374 4.470 -0.001 0.000 0.236 202 S C 1.966 175.971 174.600 -0.991 0.000 1.007 202 S CA 1.127 58.913 58.200 -0.690 0.000 0.965 202 S CB -0.837 61.840 63.200 -0.872 0.000 0.773 202 S HN 0.480 nan 8.310 nan 0.000 0.504 203 V N -0.350 119.138 119.914 -0.711 0.000 2.379 203 V HA 0.184 4.304 4.120 -0.001 0.000 0.243 203 V C 2.064 177.932 176.094 -0.376 0.000 1.035 203 V CA 0.592 62.666 62.300 -0.377 0.000 1.035 203 V CB -0.853 30.794 31.823 -0.293 0.000 0.673 203 V HN 0.421 nan 8.190 nan 0.000 0.457 204 I N 1.601 121.995 120.570 -0.293 0.000 3.334 204 I HA -0.014 4.155 4.170 -0.001 0.000 0.282 204 I C 1.564 177.514 176.117 -0.279 0.000 1.313 204 I CA 1.223 62.375 61.300 -0.247 0.000 1.396 204 I CB -1.690 36.243 38.000 -0.112 0.000 1.054 204 I HN 0.464 nan 8.210 nan 0.000 0.495 205 T N -1.827 112.536 114.554 -0.318 0.000 3.058 205 T HA 0.134 4.484 4.350 -0.001 0.000 0.278 205 T C 0.541 175.217 174.700 -0.040 0.000 0.974 205 T CA -0.303 61.709 62.100 -0.147 0.000 0.893 205 T CB 0.025 68.833 68.868 -0.101 0.000 1.138 205 T HN 0.305 nan 8.240 nan 0.000 0.529 206 H N 1.373 120.481 119.070 0.063 0.000 2.845 206 H HA -0.150 4.405 4.556 -0.001 0.000 0.296 206 H C 0.350 175.826 175.328 0.247 0.000 1.116 206 H CA 0.857 57.045 56.048 0.234 0.000 1.162 206 H CB -1.253 28.595 29.762 0.143 0.000 1.338 206 H HN 0.210 nan 8.280 nan 0.000 0.370 207 N N 0.351 119.109 118.700 0.096 0.000 2.546 207 N HA 0.129 4.869 4.740 -0.001 0.000 0.238 207 N C -0.612 174.872 175.510 -0.043 0.000 0.984 207 N CA -0.401 52.708 53.050 0.099 0.000 0.935 207 N CB 0.221 38.730 38.487 0.037 0.000 1.122 207 N HN 0.149 nan 8.380 nan 0.000 0.510 208 F N 0.903 120.889 119.950 0.061 0.000 2.708 208 F HA 0.251 4.778 4.527 -0.001 0.000 0.300 208 F C 0.990 176.902 175.800 0.185 0.000 1.118 208 F CA -0.535 57.520 58.000 0.091 0.000 1.307 208 F CB 0.051 39.045 39.000 -0.010 0.000 0.986 208 F HN 0.381 nan 8.300 nan 0.000 0.522 209 Q N 1.667 121.629 119.800 0.270 0.000 2.275 209 Q HA -0.042 4.297 4.340 -0.001 0.000 0.293 209 Q C 0.669 176.789 176.000 0.200 0.000 1.129 209 Q CA 1.033 56.968 55.803 0.221 0.000 0.971 209 Q CB -0.340 28.493 28.738 0.158 0.000 1.098 209 Q HN 0.376 nan 8.270 nan 0.000 0.386 210 D N 1.661 122.212 120.400 0.252 0.000 3.006 210 D HA -0.314 4.325 4.640 -0.001 0.000 0.208 210 D C 0.652 176.784 176.300 -0.280 0.000 1.116 210 D CA 1.230 55.291 54.000 0.102 0.000 0.998 210 D CB -1.027 39.709 40.800 -0.106 0.000 1.124 210 D HN 0.914 nan 8.370 nan 0.000 0.413 211 H N 0.287 119.344 119.070 -0.022 0.000 2.501 211 H HA -0.192 4.363 4.556 -0.001 0.000 0.296 211 H C 2.044 177.380 175.328 0.013 0.000 1.115 211 H CA 2.211 58.284 56.048 0.042 0.000 1.242 211 H CB -0.332 29.622 29.762 0.319 0.000 1.363 211 H HN 0.691 nan 8.280 nan 0.000 0.537 212 W N 0.720 122.035 121.300 0.025 0.000 2.363 212 W HA -0.149 4.511 4.660 -0.001 0.000 0.296 212 W C 2.090 178.549 176.519 -0.101 0.000 1.212 212 W CA 0.539 57.897 57.345 0.023 0.000 1.260 212 W CB -1.489 27.980 29.460 0.016 0.000 1.131 212 W HN 0.182 nan 8.180 nan 0.000 0.530 213 I N 0.704 120.372 120.570 -1.503 0.000 2.657 213 I HA -0.228 3.941 4.170 -0.001 0.000 0.261 213 I C 1.281 176.999 176.117 -0.666 0.000 1.212 213 I CA 1.317 61.802 61.300 -1.358 0.000 1.453 213 I CB -0.424 36.644 38.000 -1.555 0.000 1.092 213 I HN -0.178 nan 8.210 nan 0.000 0.452 214 F N -1.468 118.292 119.950 -0.316 0.000 2.692 214 F HA 0.048 4.574 4.527 -0.001 0.000 0.303 214 F C 1.127 176.682 175.800 -0.408 0.000 1.114 214 F CA -0.464 57.338 58.000 -0.329 0.000 1.361 214 F CB -0.001 38.762 39.000 -0.396 0.000 1.063 214 F HN 0.161 nan 8.300 nan 0.000 0.550 215 W N -2.359 118.813 121.300 -0.214 0.000 4.168 215 W HA 0.149 4.808 4.660 -0.001 0.000 0.211 215 W C 2.006 178.360 176.519 -0.274 0.000 1.002 215 W CA 0.186 57.296 57.345 -0.392 0.000 1.903 215 W CB -0.675 28.580 29.460 -0.342 0.000 0.828 215 W HN -0.296 nan 8.180 nan 0.000 0.876 216 V N 0.870 120.884 119.914 0.167 0.000 2.407 216 V HA -0.079 4.041 4.120 -0.001 0.000 0.248 216 V C 1.833 178.013 176.094 0.143 0.000 1.055 216 V CA 2.805 65.227 62.300 0.204 0.000 1.049 216 V CB -0.896 31.110 31.823 0.305 0.000 0.662 216 V HN 0.191 nan 8.190 nan 0.000 0.455 217 G N 0.627 109.453 108.800 0.042 0.000 2.414 217 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.215 217 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.215 217 G C 0.012 174.959 174.900 0.077 0.000 1.188 217 G CA 1.025 46.145 45.100 0.032 0.000 0.783 217 G HN 0.599 nan 8.290 nan 0.000 0.537 218 P HA -0.060 nan 4.420 nan 0.000 0.214 218 P C 1.528 179.000 177.300 0.287 0.000 1.162 218 P CA 0.710 63.886 63.100 0.126 0.000 0.874 218 P CB -0.220 31.515 31.700 0.058 0.000 0.784 219 F N -0.087 119.904 119.950 0.068 0.000 2.184 219 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 219 F C 2.581 178.436 175.800 0.091 0.000 1.076 219 F CA 0.370 58.431 58.000 0.101 0.000 1.295 219 F CB -1.560 37.541 39.000 0.169 0.000 1.026 219 F HN -0.149 nan 8.300 nan 0.000 0.494 220 I N -0.856 119.881 120.570 0.277 0.000 2.193 220 I HA -0.184 3.986 4.170 -0.001 0.000 0.240 220 I C 2.770 178.962 176.117 0.125 0.000 1.084 220 I CA 1.350 62.754 61.300 0.173 0.000 1.365 220 I CB -1.147 36.938 38.000 0.142 0.000 1.064 220 I HN 0.131 nan 8.210 nan 0.000 0.410 221 G N 0.652 109.520 108.800 0.112 0.000 2.469 221 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.219 221 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.219 221 G C 1.833 176.779 174.900 0.078 0.000 1.150 221 G CA 0.992 46.139 45.100 0.079 0.000 0.763 221 G HN 0.504 nan 8.290 nan 0.000 0.561 222 A N 1.228 124.103 122.820 0.092 0.000 1.883 222 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 222 A C 2.871 180.493 177.584 0.063 0.000 1.186 222 A CA 2.509 54.583 52.037 0.062 0.000 0.624 222 A CB -0.945 18.077 19.000 0.037 0.000 0.822 222 A HN 0.915 nan 8.150 nan 0.000 0.444 223 A N -0.384 122.481 122.820 0.074 0.000 1.883 223 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 223 A C 1.992 179.623 177.584 0.079 0.000 1.186 223 A CA 1.749 53.830 52.037 0.073 0.000 0.624 223 A CB -0.550 18.497 19.000 0.078 0.000 0.822 223 A HN 0.401 nan 8.150 nan 0.000 0.444 224 L N -0.785 120.483 121.223 0.075 0.000 2.191 224 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 224 L C 2.917 179.842 176.870 0.090 0.000 1.103 224 L CA 1.814 56.698 54.840 0.073 0.000 0.769 224 L CB -1.895 40.201 42.059 0.062 0.000 0.908 224 L HN 0.483 nan 8.230 nan 0.000 0.438 225 A N -0.114 122.758 122.820 0.086 0.000 1.832 225 A HA -0.132 4.187 4.320 -0.001 0.000 0.214 225 A C 2.403 180.072 177.584 0.142 0.000 1.200 225 A CA 1.740 53.832 52.037 0.092 0.000 0.610 225 A CB -0.865 18.167 19.000 0.053 0.000 0.842 225 A HN 0.169 nan 8.150 nan 0.000 0.444 226 V N 0.032 120.030 119.914 0.140 0.000 2.469 226 V HA -0.250 3.870 4.120 -0.001 0.000 0.251 226 V C 2.532 178.813 176.094 0.313 0.000 1.064 226 V CA 2.023 64.445 62.300 0.203 0.000 1.066 226 V CB -0.919 31.012 31.823 0.181 0.000 0.667 226 V HN 0.594 nan 8.190 nan 0.000 0.461 227 L N -0.045 121.328 121.223 0.250 0.000 2.027 227 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 227 L C 2.154 179.197 176.870 0.288 0.000 1.074 227 L CA 1.889 56.891 54.840 0.270 0.000 0.745 227 L CB -0.422 41.694 42.059 0.094 0.000 0.898 227 L HN 0.220 nan 8.230 nan 0.000 0.433 228 I N -1.827 118.863 120.570 0.200 0.000 2.315 228 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 228 I C 2.215 178.433 176.117 0.170 0.000 1.117 228 I CA 1.352 62.750 61.300 0.164 0.000 1.404 228 I CB -0.349 37.731 38.000 0.133 0.000 1.071 228 I HN 0.309 nan 8.210 nan 0.000 0.419 229 Y N 1.569 121.913 120.300 0.073 0.000 2.201 229 Y HA -0.161 4.388 4.550 -0.001 0.000 0.292 229 Y C 2.105 177.992 175.900 -0.021 0.000 1.119 229 Y CA 1.473 59.588 58.100 0.025 0.000 1.127 229 Y CB -0.072 38.395 38.460 0.012 0.000 1.019 229 Y HN 0.086 nan 8.280 nan 0.000 0.514 230 D N -0.973 119.457 120.400 0.050 0.000 2.312 230 D HA -0.083 4.557 4.640 -0.001 0.000 0.211 230 D C 1.020 176.922 176.300 -0.662 0.000 0.964 230 D CA 1.332 55.146 54.000 -0.309 0.000 0.877 230 D CB -0.052 40.531 40.800 -0.361 0.000 0.924 230 D HN 0.378 nan 8.370 nan 0.000 0.515 231 F N -1.378 118.563 119.950 -0.016 0.000 2.819 231 F HA 0.339 4.865 4.527 -0.001 0.000 0.325 231 F C 1.864 177.645 175.800 -0.031 0.000 1.041 231 F CA -0.203 57.785 58.000 -0.019 0.000 1.184 231 F CB 0.453 39.455 39.000 0.003 0.000 1.019 231 F HN -0.147 nan 8.300 nan 0.000 0.590 232 I N -0.501 120.143 120.570 0.123 0.000 2.899 232 I HA -0.026 4.144 4.170 -0.001 0.000 0.257 232 I C 1.692 177.798 176.117 -0.018 0.000 1.115 232 I CA 0.831 62.166 61.300 0.058 0.000 1.451 232 I CB -0.034 38.008 38.000 0.070 0.000 1.251 232 I HN 0.002 nan 8.210 nan 0.000 0.456 233 L N 0.323 121.504 121.223 -0.071 0.000 2.286 233 L HA 0.320 4.660 4.340 -0.001 0.000 0.203 233 L C 1.023 177.733 176.870 -0.266 0.000 1.068 233 L CA 0.223 54.984 54.840 -0.132 0.000 0.811 233 L CB -0.050 41.956 42.059 -0.088 0.000 0.989 233 L HN 0.093 nan 8.230 nan 0.000 0.467 234 A N 0.535 123.071 122.820 -0.473 0.000 3.030 234 A HA 0.593 4.912 4.320 -0.001 0.000 0.335 234 A C -2.646 174.681 177.584 -0.427 0.000 1.089 234 A CA -1.005 50.698 52.037 -0.556 0.000 0.807 234 A CB -0.056 18.291 19.000 -1.089 0.000 1.099 234 A HN -0.093 nan 8.150 nan 0.000 0.474 235 P HA 0.536 nan 4.420 nan 0.000 0.282 235 P C -0.356 176.824 177.300 -0.198 0.000 1.249 235 P CA -0.364 62.580 63.100 -0.260 0.000 0.806 235 P CB 0.806 32.401 31.700 -0.175 0.000 0.984 236 R N 0.634 121.011 120.500 -0.206 0.000 2.457 236 R HA 0.386 4.726 4.340 -0.001 0.000 0.284 236 R C 0.868 177.111 176.300 -0.096 0.000 1.024 236 R CA -0.081 55.943 56.100 -0.128 0.000 1.025 236 R CB -0.109 30.121 30.300 -0.115 0.000 1.063 236 R HN 0.309 nan 8.270 nan 0.000 0.493 237 S N 0.188 115.851 115.700 -0.061 0.000 2.710 237 S HA 0.022 4.492 4.470 -0.001 0.000 0.224 237 S C 0.179 174.763 174.600 -0.026 0.000 0.948 237 S CA -0.119 58.057 58.200 -0.040 0.000 0.949 237 S CB -0.337 62.845 63.200 -0.030 0.000 0.778 237 S HN 0.700 nan 8.310 nan 0.000 0.498 238 S N 0.612 116.295 115.700 -0.028 0.000 2.690 238 S HA 0.558 5.027 4.470 -0.001 0.000 0.291 238 S C -0.699 173.900 174.600 -0.002 0.000 1.138 238 S CA -0.912 57.281 58.200 -0.012 0.000 1.013 238 S CB 1.351 64.545 63.200 -0.010 0.000 1.053 238 S HN 0.179 nan 8.310 nan 0.000 0.539 239 D N -0.524 119.882 120.400 0.010 0.000 2.312 239 D HA 0.265 4.904 4.640 -0.001 0.000 0.248 239 D C 1.077 177.399 176.300 0.036 0.000 1.086 239 D CA -0.691 53.324 54.000 0.024 0.000 0.948 239 D CB 0.798 41.609 40.800 0.019 0.000 1.162 239 D HN 0.392 nan 8.370 nan 0.000 0.446 240 L N 2.343 123.600 121.223 0.057 0.000 1.989 240 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 240 L C 2.319 179.214 176.870 0.043 0.000 1.071 240 L CA 2.757 57.640 54.840 0.072 0.000 0.749 240 L CB -1.501 40.609 42.059 0.086 0.000 0.890 240 L HN 0.818 nan 8.230 nan 0.000 0.431 241 T N -2.217 112.350 114.554 0.022 0.000 2.751 241 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 241 T C 1.395 176.100 174.700 0.007 0.000 1.045 241 T CA 1.746 63.848 62.100 0.003 0.000 1.142 241 T CB -1.166 67.699 68.868 -0.005 0.000 0.851 241 T HN 0.700 nan 8.240 nan 0.000 0.474 242 D N 0.725 121.135 120.400 0.016 0.000 2.213 242 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 242 D C 2.329 178.648 176.300 0.031 0.000 0.961 242 D CA 0.234 54.245 54.000 0.018 0.000 0.853 242 D CB -0.347 40.462 40.800 0.014 0.000 0.967 242 D HN 0.395 nan 8.370 nan 0.000 0.496 243 R N 0.768 121.292 120.500 0.040 0.000 2.073 243 R HA -0.032 4.307 4.340 -0.001 0.000 0.234 243 R C 2.349 178.696 176.300 0.078 0.000 1.134 243 R CA 1.215 57.348 56.100 0.055 0.000 0.952 243 R CB -0.698 29.641 30.300 0.064 0.000 0.850 243 R HN 0.121 nan 8.270 nan 0.000 0.433 244 V N 2.124 122.081 119.914 0.072 0.000 2.439 244 V HA -0.316 3.804 4.120 -0.001 0.000 0.253 244 V C 2.042 178.199 176.094 0.106 0.000 1.074 244 V CA 1.870 64.220 62.300 0.083 0.000 1.076 244 V CB -0.587 31.235 31.823 -0.002 0.000 0.664 244 V HN 0.354 nan 8.190 nan 0.000 0.461 245 K N -0.059 120.381 120.400 0.067 0.000 2.173 245 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 245 K C 1.916 178.588 176.600 0.120 0.000 1.046 245 K CA 1.629 57.959 56.287 0.072 0.000 0.929 245 K CB -0.542 31.984 32.500 0.043 0.000 0.720 245 K HN 0.437 nan 8.250 nan 0.000 0.453 246 V N 1.134 121.120 119.914 0.120 0.000 2.720 246 V HA -0.227 3.892 4.120 -0.001 0.000 0.256 246 V C 1.961 178.153 176.094 0.164 0.000 1.082 246 V CA 1.331 63.698 62.300 0.112 0.000 1.101 246 V CB -0.779 31.096 31.823 0.087 0.000 0.693 246 V HN 0.555 nan 8.190 nan 0.000 0.479 247 W N 1.688 122.989 121.300 0.003 0.000 2.331 247 W HA -0.237 4.422 4.660 -0.000 0.000 0.291 247 W C 1.808 178.323 176.519 -0.007 0.000 1.214 247 W CA 2.384 59.730 57.345 0.001 0.000 1.228 247 W CB -0.701 28.763 29.460 0.007 0.000 1.135 247 W HN 0.355 nan 8.180 nan 0.000 0.537 248 T N 0.112 114.876 114.554 0.350 0.000 2.925 248 T HA 0.058 4.407 4.350 -0.001 0.000 0.245 248 T C 0.681 175.411 174.700 0.050 0.000 1.025 248 T CA 1.061 63.283 62.100 0.203 0.000 1.149 248 T CB 0.049 69.051 68.868 0.224 0.000 0.866 248 T HN -0.105 nan 8.240 nan 0.000 0.437 249 S N 0.000 115.732 115.700 0.053 0.000 2.498 249 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 249 S CA 0.000 58.206 58.200 0.011 0.000 1.107 249 S CB 0.000 63.201 63.200 0.002 0.000 0.593 249 S HN 0.000 nan 8.310 nan 0.000 0.517