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 2j2f_1_A DATA FIRST_RESID 16 DATA SEQUENCE KPFMPPREVH VQVTHSMPPQ KIEIFKSLDN WAEENILVHL KPVEKCWQPQ DATA SEQUENCE DFLPDPASDG FDEQVRELRE RAKEIPDDYF VVLVGDMITE EALPTYQTML DATA SEQUENCE NTLDGVRDET GASPTSWAIW TRAWTAEENR HGDLLNKYLY LSGRVDMRQI DATA SEQUENCE EKTIQYLIGS GMDPRTENSP YLGFIYTSFQ ERADFISHGN TARQAKEHGD DATA SEQUENCE IKLAQICGTI AADEKRHETA YTKIVEKLFE IDPDGTVLAF ADMMRKKISM DATA SEQUENCE PAHLMYDGRD DNLFDHFSAV AQRLGVYTAK DYADILEFLV GRWKVDKLTG DATA SEQUENCE LSAEGQKAQD YVCRLPPRIR RLEERAQGRA KEAPTMPFSW IFDRQVKL 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.519 176.600 -0.135 0.000 0.988 16 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 16 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 17 P HA 0.103 nan 4.420 nan 0.000 0.215 17 P C 0.012 177.168 177.300 -0.239 0.000 1.173 17 P CA 0.591 63.417 63.100 -0.458 0.000 0.663 17 P CB -0.038 31.196 31.700 -0.776 0.000 0.720 18 F N 0.179 120.210 119.950 0.135 0.000 2.640 18 F HA 0.322 4.850 4.527 0.001 0.000 0.354 18 F C 1.081 176.975 175.800 0.157 0.000 1.213 18 F CA -0.439 57.705 58.000 0.241 0.000 1.314 18 F CB -0.346 38.820 39.000 0.275 0.000 1.679 18 F HN -0.048 nan 8.300 nan 0.000 0.622 19 M N 4.219 123.860 119.600 0.068 0.000 2.078 19 M HA 0.443 4.923 4.480 0.001 0.000 0.320 19 M C -2.729 173.192 176.300 -0.632 0.000 0.969 19 M CA -2.066 53.142 55.300 -0.153 0.000 0.929 19 M CB 1.420 33.950 32.600 -0.115 0.000 1.504 19 M HN -0.020 nan 8.290 nan 0.000 0.419 20 P HA 0.341 nan 4.420 nan 0.000 0.272 20 P C -2.690 174.349 177.300 -0.435 0.000 1.223 20 P CA -0.742 61.908 63.100 -0.748 0.000 0.784 20 P CB -0.431 31.145 31.700 -0.207 0.000 0.923 21 P HA 0.303 nan 4.420 nan 0.000 0.272 21 P C -0.352 176.853 177.300 -0.159 0.000 1.230 21 P CA -0.068 62.903 63.100 -0.214 0.000 0.788 21 P CB 0.728 32.335 31.700 -0.155 0.000 0.949 22 R N 0.343 120.770 120.500 -0.121 0.000 2.892 22 R HA 0.339 4.680 4.340 0.001 0.000 0.265 22 R C -0.283 175.979 176.300 -0.064 0.000 1.025 22 R CA -0.955 55.092 56.100 -0.087 0.000 0.982 22 R CB 1.079 31.341 30.300 -0.064 0.000 1.185 22 R HN 0.402 nan 8.270 nan 0.000 0.484 23 E N 1.783 121.970 120.200 -0.021 0.000 2.417 23 E HA -0.026 4.325 4.350 0.001 0.000 0.261 23 E C 0.825 177.427 176.600 0.003 0.000 1.000 23 E CA 0.213 56.647 56.400 0.057 0.000 0.919 23 E CB 0.994 30.750 29.700 0.094 0.000 0.955 23 E HN 0.493 nan 8.360 nan 0.000 0.455 24 V N 0.571 120.450 119.914 -0.058 0.000 3.649 24 V HA 0.084 4.204 4.120 0.001 0.000 0.275 24 V C 0.258 176.155 176.094 -0.327 0.000 1.281 24 V CA 0.286 62.457 62.300 -0.216 0.000 1.143 24 V CB -0.665 30.987 31.823 -0.286 0.000 0.892 24 V HN 0.428 nan 8.190 nan 0.000 0.441 25 H N 0.627 119.702 119.070 0.008 0.000 2.499 25 H HA 0.645 5.202 4.556 0.001 0.000 0.340 25 H C 0.073 175.393 175.328 -0.013 0.000 1.148 25 H CA -0.331 55.714 56.048 -0.005 0.000 1.215 25 H CB 1.690 31.447 29.762 -0.008 0.000 1.529 25 H HN 0.221 nan 8.280 nan 0.000 0.510 26 V N 0.714 120.684 119.914 0.093 0.000 2.694 26 V HA -0.026 4.095 4.120 0.001 0.000 0.306 26 V C 0.535 176.646 176.094 0.028 0.000 1.054 26 V CA -0.632 61.691 62.300 0.039 0.000 1.161 26 V CB 0.402 32.238 31.823 0.022 0.000 0.916 26 V HN 0.893 nan 8.190 nan 0.000 0.490 27 Q N 3.427 123.229 119.800 0.004 0.000 2.296 27 Q HA 0.452 4.792 4.340 0.001 0.000 0.263 27 Q C -1.112 174.865 176.000 -0.037 0.000 1.026 27 Q CA -0.480 55.311 55.803 -0.019 0.000 0.912 27 Q CB 1.290 30.014 28.738 -0.023 0.000 1.198 27 Q HN 0.802 nan 8.270 nan 0.000 0.407 28 V N 4.909 124.788 119.914 -0.059 0.000 2.350 28 V HA 0.329 4.449 4.120 0.001 0.000 0.285 28 V C 0.136 176.160 176.094 -0.117 0.000 1.014 28 V CA -0.609 61.649 62.300 -0.070 0.000 0.831 28 V CB 1.178 32.962 31.823 -0.064 0.000 1.000 28 V HN 0.946 nan 8.190 nan 0.000 0.433 29 T N 0.718 115.196 114.554 -0.127 0.000 2.925 29 T HA 0.477 4.827 4.350 0.001 0.000 0.285 29 T C 0.189 174.777 174.700 -0.186 0.000 1.021 29 T CA -0.425 61.520 62.100 -0.259 0.000 1.042 29 T CB 0.871 69.559 68.868 -0.301 0.000 1.037 29 T HN 0.790 nan 8.240 nan 0.000 0.481 30 H N 0.498 119.529 119.070 -0.065 0.000 2.604 30 H HA -0.171 4.385 4.556 0.001 0.000 0.321 30 H C 1.458 176.750 175.328 -0.061 0.000 1.132 30 H CA 0.806 56.816 56.048 -0.063 0.000 1.129 30 H CB -1.787 27.945 29.762 -0.051 0.000 1.526 30 H HN 0.921 nan 8.280 nan 0.000 0.415 31 S N -0.181 115.509 115.700 -0.017 0.000 2.395 31 S HA -0.049 4.422 4.470 0.001 0.000 0.225 31 S C 1.260 175.836 174.600 -0.040 0.000 1.027 31 S CA 0.354 58.532 58.200 -0.036 0.000 0.965 31 S CB 0.258 63.417 63.200 -0.068 0.000 0.812 31 S HN 0.486 nan 8.310 nan 0.000 0.482 32 M N 3.015 122.592 119.600 -0.039 0.000 2.260 32 M HA 0.207 4.687 4.480 0.001 0.000 0.348 32 M C -2.538 173.753 176.300 -0.016 0.000 1.342 32 M CA -1.421 53.853 55.300 -0.043 0.000 1.040 32 M CB 0.283 32.883 32.600 0.000 0.000 1.810 32 M HN 0.031 nan 8.290 nan 0.000 0.453 33 P HA 0.141 nan 4.420 nan 0.000 0.263 33 P C -2.341 174.964 177.300 0.008 0.000 1.195 33 P CA -0.858 62.233 63.100 -0.016 0.000 0.762 33 P CB -0.002 31.681 31.700 -0.029 0.000 0.799 34 P HA -0.199 nan 4.420 nan 0.000 0.221 34 P C 1.489 178.800 177.300 0.019 0.000 1.145 34 P CA 1.180 64.281 63.100 0.002 0.000 0.795 34 P CB -0.185 31.503 31.700 -0.020 0.000 0.775 35 Q N 0.655 120.466 119.800 0.018 0.000 2.167 35 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 35 Q C 1.438 177.468 176.000 0.051 0.000 0.970 35 Q CA 1.485 57.303 55.803 0.026 0.000 0.855 35 Q CB -0.883 27.862 28.738 0.012 0.000 0.911 35 Q HN 0.260 nan 8.270 nan 0.000 0.438 36 K N 0.549 120.993 120.400 0.072 0.000 2.515 36 K HA 0.063 4.383 4.320 0.001 0.000 0.196 36 K C 1.976 178.703 176.600 0.212 0.000 1.038 36 K CA 0.412 56.777 56.287 0.130 0.000 0.967 36 K CB -0.103 32.504 32.500 0.179 0.000 0.780 36 K HN 0.250 nan 8.250 nan 0.000 0.483 37 I N 1.242 121.911 120.570 0.164 0.000 2.361 37 I HA -0.251 3.920 4.170 0.001 0.000 0.251 37 I C 2.140 178.372 176.117 0.191 0.000 1.133 37 I CA 1.067 62.474 61.300 0.178 0.000 1.413 37 I CB -0.045 38.003 38.000 0.079 0.000 1.073 37 I HN 0.152 nan 8.210 nan 0.000 0.424 38 E N 0.731 121.004 120.200 0.121 0.000 2.150 38 E HA -0.150 4.200 4.350 0.001 0.000 0.193 38 E C 2.256 178.897 176.600 0.068 0.000 0.985 38 E CA 1.047 57.502 56.400 0.092 0.000 0.814 38 E CB -0.174 29.558 29.700 0.052 0.000 0.752 38 E HN 0.532 nan 8.360 nan 0.000 0.466 39 I N 0.254 120.827 120.570 0.005 0.000 2.185 39 I HA -0.308 3.862 4.170 0.001 0.000 0.246 39 I C 2.095 178.080 176.117 -0.219 0.000 1.088 39 I CA 1.411 62.605 61.300 -0.178 0.000 1.347 39 I CB -0.404 37.382 38.000 -0.357 0.000 1.041 39 I HN 0.011 nan 8.210 nan 0.000 0.415 40 F N 0.828 120.807 119.950 0.050 0.000 2.234 40 F HA -0.071 4.456 4.527 0.001 0.000 0.296 40 F C 2.443 178.461 175.800 0.364 0.000 1.089 40 F CA 0.898 58.989 58.000 0.152 0.000 1.343 40 F CB -0.427 38.488 39.000 -0.142 0.000 1.040 40 F HN -0.141 nan 8.300 nan 0.000 0.498 41 K N 0.136 120.756 120.400 0.367 0.000 2.103 41 K HA -0.102 4.218 4.320 0.001 0.000 0.207 41 K C 2.125 178.856 176.600 0.219 0.000 1.048 41 K CA 1.389 57.852 56.287 0.294 0.000 0.930 41 K CB -0.899 31.713 32.500 0.186 0.000 0.716 41 K HN 0.181 nan 8.250 nan 0.000 0.444 42 S N 1.448 117.236 115.700 0.147 0.000 2.383 42 S HA -0.012 4.459 4.470 0.001 0.000 0.227 42 S C 1.834 176.492 174.600 0.098 0.000 1.026 42 S CA 0.739 58.988 58.200 0.082 0.000 0.981 42 S CB -0.087 63.121 63.200 0.014 0.000 0.818 42 S HN 0.214 nan 8.310 nan 0.000 0.472 43 L N 1.593 122.906 121.223 0.151 0.000 2.627 43 L HA 0.032 4.373 4.340 0.001 0.000 0.233 43 L C 2.060 179.055 176.870 0.208 0.000 1.144 43 L CA 0.159 55.113 54.840 0.190 0.000 0.892 43 L CB -0.344 41.818 42.059 0.170 0.000 1.039 43 L HN 0.317 nan 8.230 nan 0.000 0.442 44 D N 1.023 121.506 120.400 0.138 0.000 2.108 44 D HA -0.251 4.389 4.640 0.001 0.000 0.190 44 D C 1.545 177.776 176.300 -0.114 0.000 0.995 44 D CA 1.598 55.553 54.000 -0.076 0.000 0.834 44 D CB 0.166 40.979 40.800 0.022 0.000 0.967 44 D HN 0.289 nan 8.370 nan 0.000 0.446 45 N N 0.191 118.883 118.700 -0.015 0.000 2.037 45 N HA -0.215 4.525 4.740 0.001 0.000 0.196 45 N C 1.718 177.216 175.510 -0.020 0.000 1.034 45 N CA 1.241 54.279 53.050 -0.020 0.000 0.861 45 N CB -1.014 37.485 38.487 0.019 0.000 1.039 45 N HN 0.473 nan 8.380 nan 0.000 0.427 46 W N 1.853 123.079 121.300 -0.124 0.000 2.318 46 W HA -0.205 4.455 4.660 0.001 0.000 0.313 46 W C 2.425 178.828 176.519 -0.194 0.000 1.221 46 W CA 2.671 59.941 57.345 -0.124 0.000 1.266 46 W CB -0.478 28.931 29.460 -0.085 0.000 1.150 46 W HN 0.128 nan 8.180 nan 0.000 0.496 47 A N -0.102 122.664 122.820 -0.090 0.000 1.940 47 A HA -0.277 4.043 4.320 0.001 0.000 0.219 47 A C 1.917 179.212 177.584 -0.481 0.000 1.176 47 A CA 1.818 53.569 52.037 -0.477 0.000 0.631 47 A CB -1.076 17.345 19.000 -0.964 0.000 0.814 47 A HN 0.499 nan 8.150 nan 0.000 0.446 48 E N -0.512 119.477 120.200 -0.351 0.000 2.526 48 E HA -0.090 4.261 4.350 0.001 0.000 0.198 48 E C 0.724 177.169 176.600 -0.259 0.000 1.091 48 E CA 0.635 56.884 56.400 -0.252 0.000 0.880 48 E CB -0.000 29.596 29.700 -0.173 0.000 0.873 48 E HN 0.791 nan 8.360 nan 0.000 0.527 49 E N -1.286 118.687 120.200 -0.378 0.000 2.576 49 E HA 0.111 4.461 4.350 0.001 0.000 0.214 49 E C 1.035 177.345 176.600 -0.484 0.000 0.859 49 E CA -0.165 56.016 56.400 -0.365 0.000 1.399 49 E CB 0.458 29.978 29.700 -0.301 0.000 1.374 49 E HN 0.062 nan 8.360 nan 0.000 0.718 50 N N 0.155 118.417 118.700 -0.731 0.000 2.273 50 N HA 0.130 4.871 4.740 0.001 0.000 0.192 50 N C 1.140 176.327 175.510 -0.539 0.000 1.132 50 N CA 0.420 53.012 53.050 -0.764 0.000 0.887 50 N CB 1.283 38.936 38.487 -1.390 0.000 1.048 50 N HN 0.076 nan 8.380 nan 0.000 0.490 51 I N 0.599 120.867 120.570 -0.503 0.000 3.393 51 I HA 0.094 4.265 4.170 0.001 0.000 0.250 51 I C 2.150 178.188 176.117 -0.131 0.000 1.122 51 I CA 0.272 61.375 61.300 -0.328 0.000 1.484 51 I CB -1.155 36.547 38.000 -0.497 0.000 1.468 51 I HN -0.094 nan 8.210 nan 0.000 0.461 52 L N 1.947 123.113 121.223 -0.095 0.000 2.197 52 L HA -0.189 4.151 4.340 0.001 0.000 0.215 52 L C 2.571 179.439 176.870 -0.003 0.000 1.095 52 L CA 1.371 56.249 54.840 0.063 0.000 0.764 52 L CB -0.840 41.214 42.059 -0.009 0.000 0.897 52 L HN 0.252 nan 8.230 nan 0.000 0.436 53 V N -4.164 115.647 119.914 -0.173 0.000 3.026 53 V HA -0.212 3.909 4.120 0.001 0.000 0.265 53 V C 1.939 177.881 176.094 -0.253 0.000 1.121 53 V CA 1.457 63.608 62.300 -0.248 0.000 1.142 53 V CB -0.991 30.610 31.823 -0.370 0.000 0.730 53 V HN 0.470 nan 8.190 nan 0.000 0.503 54 H N 0.164 119.288 119.070 0.090 0.000 2.551 54 H HA 0.442 4.998 4.556 0.001 0.000 0.271 54 H C 0.662 176.133 175.328 0.238 0.000 0.984 54 H CA -0.143 56.001 56.048 0.159 0.000 1.164 54 H CB 0.271 30.133 29.762 0.167 0.000 1.437 54 H HN 0.427 nan 8.280 nan 0.000 0.550 55 L N 1.673 123.066 121.223 0.282 0.000 2.305 55 L HA 0.181 4.522 4.340 0.001 0.000 0.281 55 L C 0.572 177.495 176.870 0.088 0.000 1.085 55 L CA -0.591 54.344 54.840 0.159 0.000 0.813 55 L CB 0.862 42.972 42.059 0.085 0.000 1.157 55 L HN -0.244 nan 8.230 nan 0.000 0.436 56 K N 5.368 125.810 120.400 0.071 0.000 2.297 56 K HA 0.298 4.618 4.320 0.001 0.000 0.286 56 K C -2.280 174.321 176.600 0.002 0.000 1.053 56 K CA -1.735 54.578 56.287 0.043 0.000 0.940 56 K CB 0.646 33.179 32.500 0.055 0.000 1.019 56 K HN 0.147 nan 8.250 nan 0.000 0.475 57 P HA -0.062 nan 4.420 nan 0.000 0.266 57 P C 0.729 178.010 177.300 -0.032 0.000 1.195 57 P CA -0.174 62.915 63.100 -0.018 0.000 0.768 57 P CB 0.714 32.407 31.700 -0.012 0.000 0.838 58 V N 2.824 122.710 119.914 -0.047 0.000 2.231 58 V HA -0.279 3.841 4.120 0.001 0.000 0.250 58 V C 2.379 178.443 176.094 -0.051 0.000 1.058 58 V CA 2.004 64.265 62.300 -0.064 0.000 1.022 58 V CB -0.994 30.791 31.823 -0.064 0.000 0.640 58 V HN 0.587 nan 8.190 nan 0.000 0.445 59 E N -0.004 120.176 120.200 -0.033 0.000 2.219 59 E HA -0.217 4.134 4.350 0.001 0.000 0.198 59 E C 2.007 178.602 176.600 -0.009 0.000 0.998 59 E CA 1.148 57.536 56.400 -0.021 0.000 0.818 59 E CB -0.233 29.459 29.700 -0.015 0.000 0.741 59 E HN 0.618 nan 8.360 nan 0.000 0.477 60 K N -0.354 120.044 120.400 -0.004 0.000 2.374 60 K HA 0.121 4.442 4.320 0.001 0.000 0.196 60 K C 0.338 176.959 176.600 0.036 0.000 1.023 60 K CA -0.198 56.101 56.287 0.019 0.000 1.103 60 K CB 0.471 32.985 32.500 0.024 0.000 0.848 60 K HN -0.009 nan 8.250 nan 0.000 0.528 61 C N 2.748 122.045 119.300 -0.006 0.000 2.466 61 C HA 0.242 4.702 4.460 0.001 0.000 0.379 61 C C 0.836 175.838 174.990 0.019 0.000 1.251 61 C CA -1.528 57.464 59.018 -0.043 0.000 2.263 61 C CB -0.246 27.376 27.740 -0.197 0.000 2.511 61 C HN 0.531 nan 8.230 nan 0.000 0.573 62 W N 2.435 123.779 121.300 0.074 0.000 2.123 62 W HA 0.367 5.028 4.660 0.001 0.000 0.351 62 W C -0.503 176.076 176.519 0.100 0.000 1.292 62 W CA 0.018 57.423 57.345 0.099 0.000 1.263 62 W CB 0.103 29.711 29.460 0.246 0.000 1.165 62 W HN 0.462 nan 8.180 nan 0.000 0.590 63 Q N 1.255 121.260 119.800 0.342 0.000 2.433 63 Q HA 0.267 4.608 4.340 0.001 0.000 0.279 63 Q C -1.627 174.663 176.000 0.483 0.000 1.105 63 Q CA -2.266 53.649 55.803 0.188 0.000 0.815 63 Q CB 1.597 30.366 28.738 0.052 0.000 1.403 63 Q HN 0.072 nan 8.270 nan 0.000 0.435 64 P HA -0.226 nan 4.420 nan 0.000 0.216 64 P C 1.141 178.647 177.300 0.343 0.000 1.154 64 P CA 1.531 64.918 63.100 0.479 0.000 0.865 64 P CB 0.483 32.359 31.700 0.295 0.000 0.789 65 Q N 0.023 119.939 119.800 0.194 0.000 2.248 65 Q HA -0.199 4.141 4.340 0.001 0.000 0.208 65 Q C 1.519 177.543 176.000 0.040 0.000 0.984 65 Q CA 1.670 57.542 55.803 0.115 0.000 0.875 65 Q CB -1.216 27.561 28.738 0.065 0.000 0.910 65 Q HN 0.230 nan 8.270 nan 0.000 0.433 66 D N -1.023 119.350 120.400 -0.044 0.000 2.221 66 D HA -0.168 4.473 4.640 0.001 0.000 0.204 66 D C 0.474 176.437 176.300 -0.563 0.000 0.982 66 D CA 1.056 54.839 54.000 -0.362 0.000 0.857 66 D CB -0.046 40.399 40.800 -0.592 0.000 0.934 66 D HN 0.386 nan 8.370 nan 0.000 0.475 67 F N -0.331 119.669 119.950 0.082 0.000 2.661 67 F HA 0.305 4.832 4.527 0.001 0.000 0.306 67 F C 0.745 176.591 175.800 0.077 0.000 1.094 67 F CA -0.246 57.776 58.000 0.037 0.000 1.254 67 F CB 0.387 39.365 39.000 -0.036 0.000 1.040 67 F HN -0.260 nan 8.300 nan 0.000 0.562 68 L N 0.301 121.655 121.223 0.218 0.000 2.313 68 L HA 0.545 4.885 4.340 0.001 0.000 0.268 68 L C -2.272 174.708 176.870 0.184 0.000 1.010 68 L CA -2.306 52.666 54.840 0.221 0.000 0.814 68 L CB 1.278 43.477 42.059 0.234 0.000 1.304 68 L HN -0.285 nan 8.230 nan 0.000 0.441 69 P HA -0.049 nan 4.420 nan 0.000 0.264 69 P C -1.126 176.358 177.300 0.308 0.000 1.183 69 P CA -0.018 63.222 63.100 0.234 0.000 0.763 69 P CB 0.319 32.133 31.700 0.190 0.000 0.807 70 D N 4.605 125.162 120.400 0.261 0.000 2.352 70 D HA 0.072 4.713 4.640 0.001 0.000 0.245 70 D C -1.471 174.901 176.300 0.121 0.000 1.224 70 D CA -2.257 51.839 54.000 0.160 0.000 0.879 70 D CB 0.588 41.443 40.800 0.092 0.000 1.057 70 D HN 0.198 nan 8.370 nan 0.000 0.491 71 P HA 0.037 nan 4.420 nan 0.000 0.241 71 P C 0.366 177.423 177.300 -0.405 0.000 1.191 71 P CA 0.221 62.904 63.100 -0.697 0.000 0.771 71 P CB 0.347 31.698 31.700 -0.581 0.000 0.929 72 A N -0.805 121.914 122.820 -0.170 0.000 2.577 72 A HA 0.370 4.690 4.320 0.001 0.000 0.280 72 A C 0.694 178.253 177.584 -0.041 0.000 1.331 72 A CA -0.110 51.864 52.037 -0.104 0.000 0.935 72 A CB -0.395 18.563 19.000 -0.071 0.000 1.082 72 A HN 0.183 nan 8.150 nan 0.000 0.525 73 S N -0.861 114.835 115.700 -0.006 0.000 2.526 73 S HA 0.393 4.863 4.470 0.001 0.000 0.293 73 S C 0.013 174.665 174.600 0.086 0.000 1.092 73 S CA -0.553 57.675 58.200 0.046 0.000 0.980 73 S CB 1.055 64.295 63.200 0.067 0.000 1.048 73 S HN 0.267 nan 8.310 nan 0.000 0.483 74 D N 3.384 123.823 120.400 0.065 0.000 2.265 74 D HA -0.008 4.632 4.640 0.001 0.000 0.208 74 D C 1.805 178.162 176.300 0.096 0.000 0.977 74 D CA 1.278 55.322 54.000 0.074 0.000 0.871 74 D CB -0.462 40.366 40.800 0.046 0.000 0.925 74 D HN 0.744 nan 8.370 nan 0.000 0.485 75 G N -0.228 108.630 108.800 0.097 0.000 2.776 75 G HA2 -0.212 3.748 3.960 0.001 0.000 0.209 75 G HA3 -0.212 3.748 3.960 0.001 0.000 0.209 75 G C 1.223 176.210 174.900 0.144 0.000 1.145 75 G CA -0.211 44.947 45.100 0.097 0.000 0.791 75 G HN 0.186 nan 8.290 nan 0.000 0.530 76 F N 2.192 122.155 119.950 0.020 0.000 2.069 76 F HA -0.127 4.401 4.527 0.001 0.000 0.298 76 F C 2.100 177.916 175.800 0.027 0.000 1.113 76 F CA 1.879 59.895 58.000 0.027 0.000 1.214 76 F CB -0.131 38.886 39.000 0.027 0.000 0.978 76 F HN 0.112 nan 8.300 nan 0.000 0.474 77 D N 0.491 120.859 120.400 -0.053 0.000 2.108 77 D HA -0.259 4.382 4.640 0.001 0.000 0.190 77 D C 2.219 178.421 176.300 -0.162 0.000 0.995 77 D CA 2.038 55.932 54.000 -0.177 0.000 0.834 77 D CB -0.902 39.883 40.800 -0.026 0.000 0.967 77 D HN 0.673 nan 8.370 nan 0.000 0.446 78 E N 0.710 120.870 120.200 -0.066 0.000 2.209 78 E HA -0.238 4.113 4.350 0.001 0.000 0.196 78 E C 1.931 178.493 176.600 -0.063 0.000 0.993 78 E CA 0.963 57.333 56.400 -0.051 0.000 0.819 78 E CB -0.322 29.369 29.700 -0.015 0.000 0.745 78 E HN 0.353 nan 8.360 nan 0.000 0.477 79 Q N 0.655 120.410 119.800 -0.074 0.000 2.049 79 Q HA -0.074 4.266 4.340 0.001 0.000 0.198 79 Q C 2.399 178.341 176.000 -0.097 0.000 0.971 79 Q CA 1.537 57.310 55.803 -0.050 0.000 0.833 79 Q CB 0.143 28.881 28.738 0.001 0.000 0.896 79 Q HN 0.184 nan 8.270 nan 0.000 0.434 80 V N 0.616 120.388 119.914 -0.237 0.000 2.515 80 V HA -0.248 3.872 4.120 0.001 0.000 0.250 80 V C 2.236 178.239 176.094 -0.151 0.000 1.058 80 V CA 1.804 63.955 62.300 -0.249 0.000 1.064 80 V CB -0.440 31.094 31.823 -0.481 0.000 0.675 80 V HN 0.271 nan 8.190 nan 0.000 0.461 81 R N 0.182 120.600 120.500 -0.137 0.000 2.066 81 R HA -0.140 4.201 4.340 0.001 0.000 0.232 81 R C 2.313 178.583 176.300 -0.050 0.000 1.131 81 R CA 1.676 57.724 56.100 -0.088 0.000 0.955 81 R CB -0.182 30.072 30.300 -0.076 0.000 0.851 81 R HN 0.594 nan 8.270 nan 0.000 0.432 82 E N 0.651 120.830 120.200 -0.035 0.000 2.110 82 E HA -0.242 4.108 4.350 0.001 0.000 0.193 82 E C 2.110 178.718 176.600 0.014 0.000 0.988 82 E CA 1.255 57.651 56.400 -0.007 0.000 0.804 82 E CB -0.219 29.482 29.700 0.001 0.000 0.745 82 E HN 0.374 nan 8.360 nan 0.000 0.458 83 L N 1.221 122.455 121.223 0.017 0.000 2.012 83 L HA -0.226 4.114 4.340 0.001 0.000 0.210 83 L C 2.468 179.368 176.870 0.050 0.000 1.073 83 L CA 1.518 56.399 54.840 0.068 0.000 0.748 83 L CB -0.051 42.052 42.059 0.073 0.000 0.891 83 L HN 0.014 nan 8.230 nan 0.000 0.431 84 R N -0.444 120.046 120.500 -0.016 0.000 2.115 84 R HA -0.145 4.195 4.340 0.001 0.000 0.230 84 R C 2.071 178.366 176.300 -0.009 0.000 1.111 84 R CA 1.469 57.547 56.100 -0.037 0.000 0.976 84 R CB -0.325 29.929 30.300 -0.078 0.000 0.870 84 R HN 0.535 nan 8.270 nan 0.000 0.445 85 E N 0.688 120.887 120.200 -0.002 0.000 2.047 85 E HA -0.125 4.226 4.350 0.001 0.000 0.191 85 E C 2.092 178.709 176.600 0.027 0.000 0.987 85 E CA 0.812 57.215 56.400 0.004 0.000 0.799 85 E CB 0.028 29.727 29.700 -0.001 0.000 0.752 85 E HN 0.240 nan 8.360 nan 0.000 0.449 86 R N 0.295 120.822 120.500 0.045 0.000 2.105 86 R HA -0.136 4.204 4.340 0.001 0.000 0.239 86 R C 2.254 178.611 176.300 0.095 0.000 1.135 86 R CA 1.197 57.334 56.100 0.061 0.000 0.967 86 R CB -0.233 30.110 30.300 0.072 0.000 0.861 86 R HN 0.104 nan 8.270 nan 0.000 0.442 87 A N 1.055 123.960 122.820 0.142 0.000 2.014 87 A HA -0.121 4.199 4.320 0.001 0.000 0.218 87 A C 1.767 179.474 177.584 0.205 0.000 1.163 87 A CA 1.015 53.209 52.037 0.262 0.000 0.652 87 A CB -0.130 19.017 19.000 0.246 0.000 0.808 87 A HN 0.194 nan 8.150 nan 0.000 0.449 88 K N -0.000 120.451 120.400 0.086 0.000 2.103 88 K HA -0.127 4.193 4.320 0.001 0.000 0.207 88 K C 1.264 177.897 176.600 0.055 0.000 1.048 88 K CA 1.324 57.642 56.287 0.053 0.000 0.930 88 K CB -0.066 32.444 32.500 0.015 0.000 0.716 88 K HN 0.392 nan 8.250 nan 0.000 0.444 89 E N 0.448 120.674 120.200 0.042 0.000 2.511 89 E HA 0.007 4.357 4.350 0.001 0.000 0.196 89 E C 0.419 176.997 176.600 -0.036 0.000 1.066 89 E CA 0.465 56.873 56.400 0.012 0.000 0.871 89 E CB 0.012 29.719 29.700 0.011 0.000 0.863 89 E HN 0.355 nan 8.360 nan 0.000 0.520 90 I N 4.049 124.609 120.570 -0.017 0.000 2.315 90 I HA 0.138 4.308 4.170 0.001 0.000 0.291 90 I C -2.088 173.997 176.117 -0.053 0.000 1.006 90 I CA -2.190 58.977 61.300 -0.221 0.000 1.265 90 I CB 1.231 39.009 38.000 -0.370 0.000 1.387 90 I HN -0.235 nan 8.210 nan 0.000 0.475 91 P HA 0.094 nan 4.420 nan 0.000 0.274 91 P C -0.219 177.182 177.300 0.168 0.000 1.237 91 P CA -0.214 62.877 63.100 -0.015 0.000 0.793 91 P CB 1.132 32.776 31.700 -0.095 0.000 0.977 92 D N 0.925 121.448 120.400 0.205 0.000 2.133 92 D HA -0.177 4.463 4.640 0.001 0.000 0.195 92 D C 1.142 177.574 176.300 0.219 0.000 0.997 92 D CA 1.538 55.696 54.000 0.265 0.000 0.840 92 D CB -0.574 40.329 40.800 0.172 0.000 0.947 92 D HN 0.414 nan 8.370 nan 0.000 0.452 93 D N -0.152 120.326 120.400 0.129 0.000 2.230 93 D HA -0.254 4.387 4.640 0.001 0.000 0.189 93 D C 1.900 178.263 176.300 0.105 0.000 1.006 93 D CA 1.145 55.194 54.000 0.083 0.000 0.853 93 D CB -0.831 40.016 40.800 0.077 0.000 0.959 93 D HN 0.318 nan 8.370 nan 0.000 0.449 94 Y N 0.013 120.291 120.300 -0.037 0.000 2.181 94 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 94 Y C 2.093 177.935 175.900 -0.096 0.000 1.146 94 Y CA 1.187 59.230 58.100 -0.095 0.000 1.164 94 Y CB -0.540 37.781 38.460 -0.231 0.000 0.982 94 Y HN -0.093 nan 8.280 nan 0.000 0.515 95 F N -1.010 119.126 119.950 0.309 0.000 2.171 95 F HA -0.222 4.305 4.527 0.001 0.000 0.300 95 F C 2.426 178.303 175.800 0.127 0.000 1.090 95 F CA 1.478 59.615 58.000 0.228 0.000 1.293 95 F CB -0.981 38.128 39.000 0.182 0.000 1.013 95 F HN -0.112 nan 8.300 nan 0.000 0.486 96 V N -0.702 119.362 119.914 0.250 0.000 2.287 96 V HA -0.291 3.830 4.120 0.001 0.000 0.248 96 V C 2.285 178.546 176.094 0.279 0.000 1.053 96 V CA 1.694 64.104 62.300 0.183 0.000 1.027 96 V CB -0.725 30.971 31.823 -0.213 0.000 0.646 96 V HN 0.147 nan 8.190 nan 0.000 0.447 97 V N -0.565 119.456 119.914 0.180 0.000 2.261 97 V HA -0.239 3.882 4.120 0.001 0.000 0.246 97 V C 2.369 178.569 176.094 0.178 0.000 1.047 97 V CA 2.039 64.504 62.300 0.276 0.000 1.015 97 V CB -0.671 31.119 31.823 -0.055 0.000 0.642 97 V HN 0.485 nan 8.190 nan 0.000 0.446 98 L N 0.013 121.208 121.223 -0.046 0.000 2.081 98 L HA -0.164 4.177 4.340 0.001 0.000 0.212 98 L C 2.344 179.223 176.870 0.016 0.000 1.080 98 L CA 1.819 56.640 54.840 -0.032 0.000 0.754 98 L CB -0.547 41.506 42.059 -0.011 0.000 0.893 98 L HN 0.138 nan 8.230 nan 0.000 0.433 99 V N -0.356 119.556 119.914 -0.004 0.000 2.343 99 V HA -0.219 3.902 4.120 0.001 0.000 0.247 99 V C 2.583 178.356 176.094 -0.535 0.000 1.051 99 V CA 1.782 63.937 62.300 -0.241 0.000 1.036 99 V CB -1.490 30.147 31.823 -0.310 0.000 0.654 99 V HN 0.628 nan 8.190 nan 0.000 0.451 100 G N -0.359 108.082 108.800 -0.599 0.000 2.440 100 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 100 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 100 G C 1.248 175.840 174.900 -0.514 0.000 1.154 100 G CA 1.058 45.526 45.100 -1.055 0.000 0.767 100 G HN 0.507 nan 8.290 nan 0.000 0.552 101 D N 0.161 120.480 120.400 -0.136 0.000 2.097 101 D HA -0.114 4.527 4.640 0.001 0.000 0.195 101 D C 2.362 178.698 176.300 0.059 0.000 0.989 101 D CA 0.741 54.763 54.000 0.035 0.000 0.827 101 D CB -0.345 40.492 40.800 0.062 0.000 0.966 101 D HN 0.204 nan 8.370 nan 0.000 0.456 102 M N 0.723 120.327 119.600 0.007 0.000 2.117 102 M HA -0.135 4.346 4.480 0.001 0.000 0.262 102 M C 2.074 178.367 176.300 -0.012 0.000 1.065 102 M CA 1.164 56.483 55.300 0.031 0.000 1.114 102 M CB -0.441 32.169 32.600 0.017 0.000 1.361 102 M HN -0.033 nan 8.290 nan 0.000 0.408 103 I N -0.052 120.435 120.570 -0.138 0.000 2.179 103 I HA -0.298 3.873 4.170 0.001 0.000 0.242 103 I C 2.173 178.306 176.117 0.026 0.000 1.088 103 I CA 1.652 62.881 61.300 -0.119 0.000 1.357 103 I CB -0.742 37.096 38.000 -0.270 0.000 1.051 103 I HN 0.295 nan 8.210 nan 0.000 0.409 104 T N 0.373 114.964 114.554 0.063 0.000 2.665 104 T HA -0.198 4.152 4.350 0.001 0.000 0.268 104 T C 1.788 176.688 174.700 0.333 0.000 1.035 104 T CA 1.409 63.645 62.100 0.226 0.000 1.151 104 T CB -0.250 68.750 68.868 0.219 0.000 0.862 104 T HN 0.356 nan 8.240 nan 0.000 0.438 105 E N 1.096 121.452 120.200 0.259 0.000 2.077 105 E HA -0.121 4.230 4.350 0.001 0.000 0.193 105 E C 2.264 178.980 176.600 0.193 0.000 0.989 105 E CA 0.851 57.419 56.400 0.281 0.000 0.800 105 E CB -0.196 29.650 29.700 0.244 0.000 0.746 105 E HN 0.576 nan 8.360 nan 0.000 0.452 106 E N 0.375 120.642 120.200 0.110 0.000 2.347 106 E HA -0.051 4.300 4.350 0.001 0.000 0.196 106 E C 1.399 177.992 176.600 -0.013 0.000 1.008 106 E CA 0.431 56.855 56.400 0.040 0.000 0.852 106 E CB 0.030 29.739 29.700 0.015 0.000 0.783 106 E HN 0.113 nan 8.360 nan 0.000 0.505 107 A N 1.249 124.060 122.820 -0.016 0.000 2.291 107 A HA 0.018 4.338 4.320 0.001 0.000 0.220 107 A C 1.868 179.096 177.584 -0.593 0.000 1.262 107 A CA -0.076 51.843 52.037 -0.196 0.000 0.867 107 A CB -0.514 18.430 19.000 -0.093 0.000 0.888 107 A HN 0.160 nan 8.150 nan 0.000 0.487 108 L N 0.859 121.877 121.223 -0.342 0.000 2.034 108 L HA -0.147 4.193 4.340 0.001 0.000 0.217 108 L C -0.798 175.915 176.870 -0.262 0.000 1.077 108 L CA 2.828 57.507 54.840 -0.269 0.000 0.769 108 L CB -1.247 40.782 42.059 -0.051 0.000 0.890 108 L HN 0.210 nan 8.230 nan 0.000 0.435 109 P HA -0.127 nan 4.420 nan 0.000 0.216 109 P C 1.660 178.906 177.300 -0.091 0.000 1.150 109 P CA 1.988 65.036 63.100 -0.087 0.000 0.837 109 P CB -0.242 31.415 31.700 -0.072 0.000 0.786 110 T N -1.136 113.290 114.554 -0.212 0.000 2.685 110 T HA -0.222 4.128 4.350 0.001 0.000 0.268 110 T C 1.328 176.046 174.700 0.030 0.000 1.034 110 T CA 1.671 63.685 62.100 -0.143 0.000 1.149 110 T CB -1.036 67.714 68.868 -0.196 0.000 0.860 110 T HN 0.126 nan 8.240 nan 0.000 0.449 111 Y N 1.067 121.482 120.300 0.193 0.000 2.457 111 Y HA 0.122 4.672 4.550 0.001 0.000 0.292 111 Y C 2.547 178.599 175.900 0.253 0.000 1.125 111 Y CA -0.288 57.969 58.100 0.260 0.000 1.254 111 Y CB -0.878 37.851 38.460 0.448 0.000 1.012 111 Y HN 0.296 nan 8.280 nan 0.000 0.555 112 Q N 0.002 120.013 119.800 0.352 0.000 2.123 112 Q HA -0.126 4.214 4.340 0.001 0.000 0.199 112 Q C 1.703 177.799 176.000 0.160 0.000 0.966 112 Q CA 1.776 57.748 55.803 0.282 0.000 0.845 112 Q CB -0.014 28.856 28.738 0.221 0.000 0.907 112 Q HN 0.388 nan 8.270 nan 0.000 0.439 113 T N 1.164 115.787 114.554 0.116 0.000 2.746 113 T HA -0.153 4.198 4.350 0.001 0.000 0.267 113 T C 1.776 176.507 174.700 0.052 0.000 1.039 113 T CA 1.521 63.661 62.100 0.068 0.000 1.142 113 T CB -0.140 68.754 68.868 0.043 0.000 0.866 113 T HN 0.333 nan 8.240 nan 0.000 0.444 114 M N 0.401 120.053 119.600 0.086 0.000 2.106 114 M HA -0.081 4.399 4.480 0.001 0.000 0.259 114 M C 2.156 178.431 176.300 -0.042 0.000 1.068 114 M CA 1.676 56.995 55.300 0.031 0.000 1.100 114 M CB -0.643 32.019 32.600 0.103 0.000 1.351 114 M HN 0.244 nan 8.290 nan 0.000 0.404 115 L N -0.455 120.765 121.223 -0.006 0.000 2.131 115 L HA -0.121 4.219 4.340 0.001 0.000 0.206 115 L C 1.751 178.606 176.870 -0.025 0.000 1.087 115 L CA 0.602 55.419 54.840 -0.038 0.000 0.767 115 L CB -0.619 41.470 42.059 0.051 0.000 0.917 115 L HN 0.296 nan 8.230 nan 0.000 0.441 116 N N -0.352 118.361 118.700 0.022 0.000 2.571 116 N HA -0.081 4.660 4.740 0.001 0.000 0.189 116 N C 1.596 177.097 175.510 -0.016 0.000 1.154 116 N CA 1.275 54.337 53.050 0.021 0.000 0.907 116 N CB -0.037 38.481 38.487 0.052 0.000 0.977 116 N HN 0.443 nan 8.380 nan 0.000 0.449 117 T N -2.694 111.826 114.554 -0.057 0.000 3.044 117 T HA 0.197 4.548 4.350 0.001 0.000 0.250 117 T C 0.868 175.497 174.700 -0.119 0.000 1.081 117 T CA -0.143 61.910 62.100 -0.077 0.000 1.040 117 T CB 0.036 68.842 68.868 -0.103 0.000 0.962 117 T HN -0.033 nan 8.240 nan 0.000 0.506 118 L N 2.517 123.632 121.223 -0.181 0.000 2.360 118 L HA 0.284 4.625 4.340 0.001 0.000 0.276 118 L C 1.107 177.838 176.870 -0.231 0.000 1.121 118 L CA -0.687 53.986 54.840 -0.279 0.000 0.845 118 L CB 0.447 42.218 42.059 -0.480 0.000 1.143 118 L HN -0.025 nan 8.230 nan 0.000 0.452 119 D N 3.450 123.733 120.400 -0.194 0.000 2.092 119 D HA -0.142 4.498 4.640 0.001 0.000 0.193 119 D C 1.758 177.964 176.300 -0.156 0.000 0.994 119 D CA 1.908 55.844 54.000 -0.106 0.000 0.828 119 D CB 0.159 40.938 40.800 -0.036 0.000 0.963 119 D HN 0.850 nan 8.370 nan 0.000 0.450 120 G N -0.167 108.444 108.800 -0.315 0.000 3.141 120 G HA2 0.158 4.118 3.960 0.001 0.000 0.218 120 G HA3 0.158 4.118 3.960 0.001 0.000 0.218 120 G C 1.253 175.947 174.900 -0.343 0.000 1.170 120 G CA 0.576 45.517 45.100 -0.264 0.000 0.769 120 G HN 0.326 nan 8.290 nan 0.000 0.546 121 V N -2.835 116.860 119.914 -0.365 0.000 3.380 121 V HA 0.364 4.484 4.120 0.001 0.000 0.277 121 V C 0.937 177.029 176.094 -0.002 0.000 1.590 121 V CA -0.269 61.843 62.300 -0.313 0.000 1.019 121 V CB -0.385 31.124 31.823 -0.523 0.000 0.828 121 V HN 0.298 nan 8.190 nan 0.000 0.427 122 R N 1.672 122.154 120.500 -0.029 0.000 2.698 122 R HA 0.047 4.387 4.340 0.001 0.000 0.266 122 R C -0.461 175.898 176.300 0.097 0.000 1.026 122 R CA 0.464 56.586 56.100 0.036 0.000 1.102 122 R CB 0.211 30.516 30.300 0.008 0.000 0.978 122 R HN 0.356 nan 8.270 nan 0.000 0.436 123 D N 2.019 122.485 120.400 0.110 0.000 2.336 123 D HA 0.004 4.645 4.640 0.001 0.000 0.249 123 D C 0.295 176.642 176.300 0.079 0.000 1.213 123 D CA -0.105 53.962 54.000 0.112 0.000 0.870 123 D CB 0.948 41.817 40.800 0.114 0.000 1.076 123 D HN 0.519 nan 8.370 nan 0.000 0.483 124 E N 1.954 122.199 120.200 0.074 0.000 2.482 124 E HA -0.044 4.306 4.350 0.001 0.000 0.196 124 E C 1.231 177.859 176.600 0.046 0.000 1.047 124 E CA 0.663 57.096 56.400 0.054 0.000 0.869 124 E CB 0.379 30.111 29.700 0.052 0.000 0.836 124 E HN 0.662 nan 8.360 nan 0.000 0.520 125 T N -5.113 109.471 114.554 0.050 0.000 3.010 125 T HA 0.356 4.707 4.350 0.001 0.000 0.253 125 T C 1.492 176.215 174.700 0.039 0.000 0.939 125 T CA 0.546 62.670 62.100 0.040 0.000 0.910 125 T CB 1.059 69.950 68.868 0.039 0.000 1.226 125 T HN 0.157 nan 8.240 nan 0.000 0.508 126 G N 1.192 110.021 108.800 0.048 0.000 2.211 126 G HA2 0.185 4.146 3.960 0.001 0.000 0.201 126 G HA3 0.185 4.146 3.960 0.001 0.000 0.201 126 G C 0.446 175.373 174.900 0.046 0.000 0.997 126 G CA -0.131 44.996 45.100 0.046 0.000 0.652 126 G HN 1.574 nan 8.290 nan 0.000 0.500 127 A N -0.177 122.673 122.820 0.049 0.000 3.019 127 A HA 0.722 5.042 4.320 0.001 0.000 0.202 127 A C 0.259 177.875 177.584 0.053 0.000 0.924 127 A CA 1.316 53.381 52.037 0.046 0.000 1.156 127 A CB -0.174 18.845 19.000 0.032 0.000 1.265 127 A HN 1.586 nan 8.150 nan 0.000 0.526 128 S N 1.096 116.838 115.700 0.070 0.000 2.516 128 S HA 0.353 4.824 4.470 0.001 0.000 0.282 128 S C -1.319 173.328 174.600 0.079 0.000 1.286 128 S CA -0.707 57.540 58.200 0.078 0.000 1.066 128 S CB 0.572 63.832 63.200 0.100 0.000 0.884 128 S HN 0.285 nan 8.310 nan 0.000 0.491 129 P HA 0.019 nan 4.420 nan 0.000 0.239 129 P C 0.464 177.800 177.300 0.059 0.000 1.184 129 P CA 0.393 63.525 63.100 0.053 0.000 0.760 129 P CB -0.485 31.239 31.700 0.040 0.000 0.884 130 T N -3.969 110.639 114.554 0.091 0.000 2.900 130 T HA 0.101 4.452 4.350 0.001 0.000 0.307 130 T C 1.423 176.162 174.700 0.064 0.000 1.065 130 T CA -0.158 62.001 62.100 0.099 0.000 1.105 130 T CB 0.562 69.550 68.868 0.200 0.000 0.979 130 T HN -0.128 nan 8.240 nan 0.000 0.544 131 S N 1.070 116.737 115.700 -0.056 0.000 2.383 131 S HA -0.093 4.377 4.470 0.001 0.000 0.229 131 S C 1.537 176.108 174.600 -0.049 0.000 1.030 131 S CA 1.363 59.470 58.200 -0.155 0.000 1.002 131 S CB -0.622 62.337 63.200 -0.402 0.000 0.829 131 S HN 0.882 nan 8.310 nan 0.000 0.467 132 W N 1.685 123.089 121.300 0.173 0.000 2.355 132 W HA -0.021 4.640 4.660 0.001 0.000 0.309 132 W C 2.818 179.490 176.519 0.256 0.000 1.206 132 W CA 0.528 58.005 57.345 0.219 0.000 1.284 132 W CB -0.524 29.054 29.460 0.197 0.000 1.145 132 W HN 0.263 nan 8.180 nan 0.000 0.502 133 A N 0.274 123.337 122.820 0.404 0.000 1.969 133 A HA -0.124 4.196 4.320 0.001 0.000 0.218 133 A C 1.823 179.545 177.584 0.228 0.000 1.169 133 A CA 1.338 53.544 52.037 0.282 0.000 0.635 133 A CB -0.856 18.265 19.000 0.202 0.000 0.810 133 A HN 0.309 nan 8.150 nan 0.000 0.445 134 I N -1.329 119.360 120.570 0.198 0.000 2.179 134 I HA -0.278 3.892 4.170 0.001 0.000 0.242 134 I C 2.534 178.758 176.117 0.177 0.000 1.088 134 I CA 1.473 62.859 61.300 0.143 0.000 1.357 134 I CB -0.335 37.722 38.000 0.095 0.000 1.051 134 I HN 0.762 nan 8.210 nan 0.000 0.409 135 W N 1.977 123.335 121.300 0.097 0.000 2.335 135 W HA -0.250 4.410 4.660 0.001 0.000 0.311 135 W C 2.296 178.936 176.519 0.203 0.000 1.213 135 W CA 2.173 59.592 57.345 0.123 0.000 1.274 135 W CB -0.692 28.839 29.460 0.119 0.000 1.148 135 W HN 0.091 nan 8.180 nan 0.000 0.498 136 T N 1.297 116.018 114.554 0.278 0.000 2.720 136 T HA -0.213 4.137 4.350 0.001 0.000 0.268 136 T C 1.935 176.710 174.700 0.125 0.000 1.037 136 T CA 1.948 64.180 62.100 0.220 0.000 1.144 136 T CB -0.367 68.685 68.868 0.308 0.000 0.864 136 T HN 0.178 nan 8.240 nan 0.000 0.444 137 R N 0.379 120.930 120.500 0.087 0.000 2.115 137 R HA 0.102 4.442 4.340 0.001 0.000 0.230 137 R C 2.649 178.926 176.300 -0.038 0.000 1.111 137 R CA 1.151 57.277 56.100 0.044 0.000 0.976 137 R CB -0.233 30.094 30.300 0.045 0.000 0.870 137 R HN 0.357 nan 8.270 nan 0.000 0.445 138 A N -0.331 122.426 122.820 -0.106 0.000 1.943 138 A HA -0.128 4.192 4.320 0.001 0.000 0.213 138 A C 1.776 179.186 177.584 -0.290 0.000 1.181 138 A CA 0.340 52.272 52.037 -0.175 0.000 0.653 138 A CB -0.637 18.270 19.000 -0.156 0.000 0.833 138 A HN 0.557 nan 8.150 nan 0.000 0.451 139 W N 1.501 122.398 121.300 -0.672 0.000 2.338 139 W HA -0.179 4.481 4.660 0.001 0.000 0.304 139 W C 2.046 178.323 176.519 -0.404 0.000 1.212 139 W CA 2.648 59.529 57.345 -0.775 0.000 1.264 139 W CB -0.431 28.370 29.460 -1.097 0.000 1.142 139 W HN 0.256 nan 8.180 nan 0.000 0.512 140 T N 0.874 115.375 114.554 -0.089 0.000 2.674 140 T HA -0.244 4.107 4.350 0.001 0.000 0.265 140 T C 1.993 176.503 174.700 -0.317 0.000 1.039 140 T CA 2.304 64.293 62.100 -0.185 0.000 1.150 140 T CB -1.144 67.776 68.868 0.087 0.000 0.864 140 T HN 0.277 nan 8.240 nan 0.000 0.427 141 A N 1.472 124.154 122.820 -0.230 0.000 1.948 141 A HA -0.218 4.103 4.320 0.001 0.000 0.220 141 A C 2.198 179.592 177.584 -0.318 0.000 1.177 141 A CA 1.950 53.850 52.037 -0.228 0.000 0.636 141 A CB -0.595 18.303 19.000 -0.169 0.000 0.815 141 A HN 0.619 nan 8.150 nan 0.000 0.449 142 E N -0.819 119.141 120.200 -0.400 0.000 2.072 142 E HA -0.132 4.218 4.350 0.001 0.000 0.190 142 E C 2.024 178.263 176.600 -0.601 0.000 0.982 142 E CA 0.862 57.010 56.400 -0.421 0.000 0.803 142 E CB -0.103 29.427 29.700 -0.284 0.000 0.755 142 E HN 0.523 nan 8.360 nan 0.000 0.453 143 E N 0.932 120.651 120.200 -0.802 0.000 2.110 143 E HA -0.196 4.155 4.350 0.001 0.000 0.193 143 E C 1.789 178.043 176.600 -0.577 0.000 0.988 143 E CA 0.751 56.590 56.400 -0.936 0.000 0.804 143 E CB -0.390 28.721 29.700 -0.982 0.000 0.745 143 E HN 0.156 nan 8.360 nan 0.000 0.458 144 N N 1.285 119.756 118.700 -0.381 0.000 2.184 144 N HA -0.199 4.542 4.740 0.001 0.000 0.190 144 N C 1.537 176.974 175.510 -0.123 0.000 1.011 144 N CA 1.315 54.243 53.050 -0.203 0.000 0.867 144 N CB 0.040 38.426 38.487 -0.168 0.000 0.993 144 N HN 0.127 nan 8.380 nan 0.000 0.433 145 R N -1.517 118.885 120.500 -0.162 0.000 2.236 145 R HA 0.019 4.360 4.340 0.001 0.000 0.208 145 R C 1.575 178.029 176.300 0.257 0.000 1.036 145 R CA 0.849 56.925 56.100 -0.040 0.000 1.001 145 R CB -0.469 29.617 30.300 -0.357 0.000 0.896 145 R HN 0.608 nan 8.270 nan 0.000 0.464 146 H N 0.366 119.487 119.070 0.086 0.000 2.299 146 H HA -0.011 4.545 4.556 0.001 0.000 0.302 146 H C 2.415 177.801 175.328 0.096 0.000 1.078 146 H CA 0.610 56.738 56.048 0.134 0.000 1.323 146 H CB -0.042 29.756 29.762 0.060 0.000 1.381 146 H HN 0.340 nan 8.280 nan 0.000 0.498 147 G N 1.071 109.989 108.800 0.196 0.000 2.459 147 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 147 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 147 G C 1.122 176.091 174.900 0.115 0.000 1.183 147 G CA 1.365 46.541 45.100 0.126 0.000 0.776 147 G HN 0.304 nan 8.290 nan 0.000 0.552 148 D N -0.112 120.351 120.400 0.104 0.000 2.116 148 D HA -0.129 4.512 4.640 0.001 0.000 0.193 148 D C 2.346 178.738 176.300 0.154 0.000 0.998 148 D CA 0.929 54.990 54.000 0.102 0.000 0.836 148 D CB -0.377 40.471 40.800 0.081 0.000 0.951 148 D HN 0.239 nan 8.370 nan 0.000 0.449 149 L N 0.194 121.544 121.223 0.211 0.000 2.005 149 L HA -0.049 4.291 4.340 0.001 0.000 0.207 149 L C 2.076 179.069 176.870 0.206 0.000 1.072 149 L CA 1.462 56.443 54.840 0.235 0.000 0.744 149 L CB -0.645 41.584 42.059 0.284 0.000 0.895 149 L HN 0.050 nan 8.230 nan 0.000 0.433 150 L N -0.019 121.306 121.223 0.169 0.000 2.141 150 L HA -0.189 4.151 4.340 0.001 0.000 0.209 150 L C 2.515 179.518 176.870 0.221 0.000 1.094 150 L CA 1.209 56.162 54.840 0.190 0.000 0.763 150 L CB -0.878 41.262 42.059 0.136 0.000 0.908 150 L HN 0.490 nan 8.230 nan 0.000 0.437 151 N N 0.960 119.756 118.700 0.160 0.000 2.025 151 N HA -0.242 4.498 4.740 0.001 0.000 0.194 151 N C 1.856 177.466 175.510 0.166 0.000 1.044 151 N CA 1.809 54.936 53.050 0.128 0.000 0.851 151 N CB 0.054 38.587 38.487 0.076 0.000 1.036 151 N HN 0.137 nan 8.380 nan 0.000 0.422 152 K N -0.381 120.124 120.400 0.174 0.000 2.097 152 K HA -0.150 4.171 4.320 0.001 0.000 0.206 152 K C 2.043 178.792 176.600 0.248 0.000 1.049 152 K CA 0.993 57.404 56.287 0.206 0.000 0.933 152 K CB -0.530 32.083 32.500 0.187 0.000 0.717 152 K HN 0.310 nan 8.250 nan 0.000 0.442 153 Y N 0.829 121.232 120.300 0.172 0.000 2.145 153 Y HA -0.198 4.352 4.550 0.001 0.000 0.286 153 Y C 1.489 177.497 175.900 0.180 0.000 1.145 153 Y CA 1.577 59.776 58.100 0.165 0.000 1.148 153 Y CB -0.184 38.360 38.460 0.140 0.000 0.981 153 Y HN -0.052 nan 8.280 nan 0.000 0.507 154 L N -1.234 120.011 121.223 0.036 0.000 2.056 154 L HA -0.216 4.125 4.340 0.001 0.000 0.207 154 L C 2.344 179.174 176.870 -0.066 0.000 1.078 154 L CA 1.614 56.440 54.840 -0.025 0.000 0.749 154 L CB -0.938 41.201 42.059 0.133 0.000 0.901 154 L HN 0.306 nan 8.230 nan 0.000 0.433 155 Y N 0.940 121.200 120.300 -0.068 0.000 2.081 155 Y HA -0.297 4.253 4.550 0.001 0.000 0.280 155 Y C 2.315 178.168 175.900 -0.078 0.000 1.163 155 Y CA 1.775 59.846 58.100 -0.048 0.000 1.135 155 Y CB -0.261 38.198 38.460 -0.002 0.000 0.970 155 Y HN 0.001 nan 8.280 nan 0.000 0.498 156 L N -0.169 120.987 121.223 -0.111 0.000 2.217 156 L HA -0.165 4.176 4.340 0.001 0.000 0.211 156 L C 2.731 179.430 176.870 -0.285 0.000 1.107 156 L CA 1.252 55.972 54.840 -0.201 0.000 0.783 156 L CB -0.827 41.215 42.059 -0.029 0.000 0.919 156 L HN 0.387 nan 8.230 nan 0.000 0.442 157 S N 0.107 115.591 115.700 -0.360 0.000 2.382 157 S HA -0.133 4.337 4.470 0.001 0.000 0.228 157 S C 1.816 176.252 174.600 -0.273 0.000 1.027 157 S CA 1.001 58.995 58.200 -0.344 0.000 0.991 157 S CB -0.577 62.356 63.200 -0.445 0.000 0.823 157 S HN 0.557 nan 8.310 nan 0.000 0.469 158 G N 1.231 109.862 108.800 -0.281 0.000 2.168 158 G HA2 -0.268 3.692 3.960 0.001 0.000 0.263 158 G HA3 -0.268 3.692 3.960 0.001 0.000 0.263 158 G C 0.902 175.695 174.900 -0.179 0.000 0.977 158 G CA 0.468 45.442 45.100 -0.211 0.000 0.659 158 G HN 0.503 nan 8.290 nan 0.000 0.533 159 R N -0.532 119.776 120.500 -0.320 0.000 2.312 159 R HA 0.337 4.678 4.340 0.001 0.000 0.205 159 R C 1.102 177.251 176.300 -0.251 0.000 0.904 159 R CA 1.183 57.030 56.100 -0.422 0.000 1.052 159 R CB 0.332 30.004 30.300 -1.047 0.000 1.014 159 R HN 1.027 nan 8.270 nan 0.000 0.503 160 V N -2.328 117.507 119.914 -0.132 0.000 3.130 160 V HA 0.441 4.561 4.120 0.001 0.000 0.310 160 V C -0.999 175.019 176.094 -0.127 0.000 1.158 160 V CA -1.291 60.953 62.300 -0.094 0.000 1.029 160 V CB 2.764 34.523 31.823 -0.107 0.000 1.057 160 V HN -0.179 nan 8.190 nan 0.000 0.436 161 D N 3.004 123.111 120.400 -0.487 0.000 2.479 161 D HA 0.301 4.942 4.640 0.001 0.000 0.218 161 D C 1.040 177.209 176.300 -0.218 0.000 1.131 161 D CA -0.478 53.090 54.000 -0.719 0.000 0.916 161 D CB 1.137 41.106 40.800 -1.384 0.000 1.022 161 D HN 0.514 nan 8.370 nan 0.000 0.515 162 M N 2.236 121.803 119.600 -0.054 0.000 2.346 162 M HA -0.106 4.374 4.480 0.001 0.000 0.263 162 M C 1.866 178.176 176.300 0.018 0.000 1.064 162 M CA 0.941 56.252 55.300 0.020 0.000 1.083 162 M CB -0.597 32.082 32.600 0.131 0.000 1.399 162 M HN 0.429 nan 8.290 nan 0.000 0.435 163 R N -0.258 120.250 120.500 0.013 0.000 2.093 163 R HA -0.093 4.247 4.340 0.001 0.000 0.224 163 R C 2.048 178.359 176.300 0.018 0.000 1.101 163 R CA 0.848 56.960 56.100 0.021 0.000 0.979 163 R CB 0.220 30.540 30.300 0.034 0.000 0.877 163 R HN 0.290 nan 8.270 nan 0.000 0.441 164 Q N 0.252 120.061 119.800 0.015 0.000 2.245 164 Q HA -0.032 4.308 4.340 0.001 0.000 0.201 164 Q C 2.002 178.106 176.000 0.175 0.000 0.955 164 Q CA 0.964 56.820 55.803 0.088 0.000 0.870 164 Q CB 0.179 28.969 28.738 0.086 0.000 0.945 164 Q HN 0.441 nan 8.270 nan 0.000 0.461 165 I N 0.251 120.865 120.570 0.074 0.000 2.333 165 I HA -0.205 3.966 4.170 0.001 0.000 0.246 165 I C 1.898 178.005 176.117 -0.017 0.000 1.106 165 I CA 0.836 62.107 61.300 -0.049 0.000 1.411 165 I CB -0.109 37.789 38.000 -0.170 0.000 1.082 165 I HN 0.168 nan 8.210 nan 0.000 0.420 166 E N 0.824 121.022 120.200 -0.002 0.000 2.153 166 E HA -0.280 4.070 4.350 0.001 0.000 0.194 166 E C 2.061 178.664 176.600 0.005 0.000 0.988 166 E CA 1.187 57.584 56.400 -0.004 0.000 0.811 166 E CB 0.008 29.704 29.700 -0.006 0.000 0.746 166 E HN 0.306 nan 8.360 nan 0.000 0.466 167 K N 0.181 120.599 120.400 0.031 0.000 2.062 167 K HA -0.074 4.247 4.320 0.001 0.000 0.205 167 K C 2.067 178.753 176.600 0.144 0.000 1.051 167 K CA 1.461 57.763 56.287 0.025 0.000 0.941 167 K CB 0.083 32.603 32.500 0.035 0.000 0.719 167 K HN -0.031 nan 8.250 nan 0.000 0.440 168 T N 1.447 116.143 114.554 0.235 0.000 2.720 168 T HA -0.141 4.209 4.350 0.001 0.000 0.268 168 T C 1.748 176.587 174.700 0.232 0.000 1.037 168 T CA 1.596 63.895 62.100 0.331 0.000 1.144 168 T CB -0.211 68.905 68.868 0.413 0.000 0.864 168 T HN 0.175 nan 8.240 nan 0.000 0.444 169 I N 0.868 121.502 120.570 0.107 0.000 2.226 169 I HA -0.220 3.950 4.170 0.001 0.000 0.245 169 I C 2.877 179.028 176.117 0.057 0.000 1.100 169 I CA 1.405 62.740 61.300 0.060 0.000 1.374 169 I CB -0.419 37.585 38.000 0.006 0.000 1.057 169 I HN 0.281 nan 8.210 nan 0.000 0.413 170 Q N 0.002 119.812 119.800 0.015 0.000 2.167 170 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 170 Q C 2.217 178.209 176.000 -0.013 0.000 0.970 170 Q CA 1.621 57.398 55.803 -0.043 0.000 0.855 170 Q CB -0.012 28.647 28.738 -0.131 0.000 0.911 170 Q HN 0.452 nan 8.270 nan 0.000 0.438 171 Y N -0.157 120.189 120.300 0.076 0.000 2.200 171 Y HA -0.227 4.323 4.550 0.001 0.000 0.290 171 Y C 1.988 177.949 175.900 0.102 0.000 1.137 171 Y CA 0.997 59.170 58.100 0.121 0.000 1.163 171 Y CB -0.312 38.275 38.460 0.211 0.000 0.988 171 Y HN 0.201 nan 8.280 nan 0.000 0.518 172 L N 0.040 121.418 121.223 0.259 0.000 2.046 172 L HA -0.194 4.146 4.340 0.001 0.000 0.208 172 L C 2.044 178.974 176.870 0.099 0.000 1.077 172 L CA 1.692 56.635 54.840 0.172 0.000 0.747 172 L CB -0.835 41.318 42.059 0.157 0.000 0.896 172 L HN 0.205 nan 8.230 nan 0.000 0.432 173 I N -1.067 119.539 120.570 0.059 0.000 2.315 173 I HA -0.171 4.000 4.170 0.001 0.000 0.248 173 I C 2.431 178.563 176.117 0.025 0.000 1.117 173 I CA 1.123 62.430 61.300 0.012 0.000 1.404 173 I CB -1.025 36.964 38.000 -0.018 0.000 1.071 173 I HN 0.375 nan 8.210 nan 0.000 0.419 174 G N 0.078 108.906 108.800 0.047 0.000 2.422 174 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 174 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 174 G C 1.752 176.689 174.900 0.061 0.000 1.146 174 G CA 0.973 46.103 45.100 0.050 0.000 0.769 174 G HN 0.363 nan 8.290 nan 0.000 0.547 175 S N -0.039 115.711 115.700 0.083 0.000 2.395 175 S HA 0.323 4.793 4.470 0.001 0.000 0.225 175 S C 1.714 176.337 174.600 0.039 0.000 1.027 175 S CA 0.794 59.029 58.200 0.060 0.000 0.965 175 S CB -0.355 62.883 63.200 0.064 0.000 0.812 175 S HN 1.185 nan 8.310 nan 0.000 0.482 176 G N 1.689 110.517 108.800 0.046 0.000 2.601 176 G HA2 -0.252 3.708 3.960 0.001 0.000 0.261 176 G HA3 -0.252 3.708 3.960 0.001 0.000 0.261 176 G C -0.445 174.501 174.900 0.077 0.000 1.289 176 G CA 0.328 45.458 45.100 0.049 0.000 0.920 176 G HN 0.428 nan 8.290 nan 0.000 0.571 177 M N -0.226 119.433 119.600 0.097 0.000 2.534 177 M HA 0.499 4.979 4.480 0.001 0.000 0.280 177 M C -2.313 174.038 176.300 0.086 0.000 1.217 177 M CA -0.578 54.805 55.300 0.138 0.000 0.893 177 M CB 2.214 34.956 32.600 0.236 0.000 1.730 177 M HN 0.771 nan 8.290 nan 0.000 0.483 178 D N 4.814 125.265 120.400 0.085 0.000 2.446 178 D HA 0.471 5.112 4.640 0.001 0.000 0.251 178 D C -1.897 174.351 176.300 -0.087 0.000 1.137 178 D CA -1.544 52.450 54.000 -0.010 0.000 0.890 178 D CB 1.687 42.487 40.800 0.000 0.000 1.071 178 D HN 0.276 nan 8.370 nan 0.000 0.528 179 P HA -0.030 nan 4.420 nan 0.000 0.242 179 P C -0.370 176.675 177.300 -0.425 0.000 1.197 179 P CA 0.165 62.954 63.100 -0.518 0.000 0.765 179 P CB 0.178 31.207 31.700 -1.118 0.000 0.936 180 R N -0.892 119.444 120.500 -0.273 0.000 3.418 180 R HA -0.085 4.256 4.340 0.001 0.000 0.274 180 R C 0.779 176.951 176.300 -0.214 0.000 1.108 180 R CA 0.977 56.953 56.100 -0.208 0.000 0.741 180 R CB -3.211 26.976 30.300 -0.189 0.000 1.223 180 R HN 0.398 nan 8.270 nan 0.000 0.434 181 T N -2.760 111.642 114.554 -0.253 0.000 3.081 181 T HA 0.046 4.396 4.350 0.001 0.000 0.255 181 T C 0.679 175.260 174.700 -0.199 0.000 1.113 181 T CA 0.377 62.337 62.100 -0.233 0.000 1.082 181 T CB 0.051 68.746 68.868 -0.289 0.000 0.939 181 T HN 0.500 nan 8.240 nan 0.000 0.506 182 E N 1.335 121.417 120.200 -0.197 0.000 2.722 182 E HA -0.307 4.043 4.350 0.001 0.000 0.265 182 E C -0.021 176.444 176.600 -0.224 0.000 1.081 182 E CA 0.404 56.687 56.400 -0.194 0.000 0.781 182 E CB -2.437 27.177 29.700 -0.144 0.000 1.372 182 E HN 0.797 nan 8.360 nan 0.000 0.423 183 N N -1.612 116.941 118.700 -0.244 0.000 2.828 183 N HA -0.204 4.536 4.740 0.001 0.000 0.248 183 N C -0.259 175.139 175.510 -0.187 0.000 1.044 183 N CA 1.307 54.223 53.050 -0.224 0.000 0.851 183 N CB -1.014 37.319 38.487 -0.257 0.000 1.136 183 N HN 0.408 nan 8.380 nan 0.000 0.572 184 S N 0.140 115.727 115.700 -0.188 0.000 2.411 184 S HA 0.427 4.898 4.470 0.001 0.000 0.294 184 S C -1.431 173.010 174.600 -0.265 0.000 1.115 184 S CA -1.633 56.477 58.200 -0.149 0.000 1.071 184 S CB 1.158 64.314 63.200 -0.074 0.000 0.967 184 S HN -0.106 nan 8.310 nan 0.000 0.488 185 P HA -0.131 nan 4.420 nan 0.000 0.217 185 P C 0.470 177.524 177.300 -0.411 0.000 1.148 185 P CA 1.285 63.931 63.100 -0.757 0.000 0.828 185 P CB -0.061 30.880 31.700 -1.265 0.000 0.783 186 Y N -0.776 119.405 120.300 -0.198 0.000 2.114 186 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 186 Y C 2.395 178.198 175.900 -0.162 0.000 1.143 186 Y CA 1.289 59.323 58.100 -0.111 0.000 1.135 186 Y CB -1.396 37.003 38.460 -0.102 0.000 0.980 186 Y HN -0.148 nan 8.280 nan 0.000 0.499 187 L N -1.128 120.097 121.223 0.004 0.000 2.056 187 L HA -0.137 4.203 4.340 0.001 0.000 0.207 187 L C 2.728 179.543 176.870 -0.092 0.000 1.078 187 L CA 1.225 56.043 54.840 -0.036 0.000 0.749 187 L CB -1.287 40.729 42.059 -0.072 0.000 0.901 187 L HN 0.332 nan 8.230 nan 0.000 0.433 188 G N 0.327 108.966 108.800 -0.267 0.000 2.514 188 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 188 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 188 G C 1.274 175.982 174.900 -0.320 0.000 1.198 188 G CA 0.938 45.795 45.100 -0.405 0.000 0.780 188 G HN 0.224 nan 8.290 nan 0.000 0.565 189 F N 0.670 120.533 119.950 -0.144 0.000 2.456 189 F HA 0.201 4.729 4.527 0.001 0.000 0.298 189 F C 2.576 178.341 175.800 -0.058 0.000 1.104 189 F CA -0.455 57.450 58.000 -0.157 0.000 1.435 189 F CB -0.206 38.741 39.000 -0.088 0.000 1.078 189 F HN 0.042 nan 8.300 nan 0.000 0.546 190 I N -0.893 119.731 120.570 0.090 0.000 2.163 190 I HA -0.327 3.844 4.170 0.001 0.000 0.240 190 I C 2.414 178.671 176.117 0.233 0.000 1.081 190 I CA 1.572 62.941 61.300 0.115 0.000 1.353 190 I CB -1.306 36.717 38.000 0.039 0.000 1.054 190 I HN 0.147 nan 8.210 nan 0.000 0.407 191 Y N 2.643 122.969 120.300 0.042 0.000 2.030 191 Y HA -0.371 4.180 4.550 0.001 0.000 0.274 191 Y C 3.020 178.961 175.900 0.068 0.000 1.153 191 Y CA 3.027 61.150 58.100 0.039 0.000 1.115 191 Y CB -0.777 37.648 38.460 -0.059 0.000 0.969 191 Y HN 0.337 nan 8.280 nan 0.000 0.488 192 T N -2.755 111.749 114.554 -0.083 0.000 2.881 192 T HA -0.153 4.198 4.350 0.001 0.000 0.270 192 T C 2.065 176.725 174.700 -0.066 0.000 1.068 192 T CA 1.473 63.407 62.100 -0.276 0.000 1.131 192 T CB -0.823 67.614 68.868 -0.720 0.000 0.871 192 T HN 0.336 nan 8.240 nan 0.000 0.479 193 S N 0.853 116.620 115.700 0.111 0.000 2.359 193 S HA 0.011 4.482 4.470 0.001 0.000 0.224 193 S C 1.401 176.123 174.600 0.204 0.000 1.035 193 S CA 1.228 59.602 58.200 0.289 0.000 1.018 193 S CB -0.657 62.836 63.200 0.489 0.000 0.876 193 S HN 0.547 nan 8.310 nan 0.000 0.448 194 F N 2.439 122.416 119.950 0.046 0.000 2.075 194 F HA -0.135 4.392 4.527 0.001 0.000 0.297 194 F C 2.624 178.385 175.800 -0.066 0.000 1.113 194 F CA 1.445 59.439 58.000 -0.009 0.000 1.218 194 F CB -0.388 38.601 39.000 -0.020 0.000 0.984 194 F HN 0.087 nan 8.300 nan 0.000 0.472 195 Q N 0.497 120.341 119.800 0.074 0.000 2.061 195 Q HA -0.194 4.147 4.340 0.001 0.000 0.204 195 Q C 2.187 178.228 176.000 0.068 0.000 0.984 195 Q CA 1.628 57.425 55.803 -0.010 0.000 0.846 195 Q CB -0.709 27.886 28.738 -0.239 0.000 0.902 195 Q HN 0.479 nan 8.270 nan 0.000 0.421 196 E N 0.420 120.712 120.200 0.153 0.000 2.097 196 E HA -0.222 4.128 4.350 0.001 0.000 0.196 196 E C 2.009 178.717 176.600 0.180 0.000 1.000 196 E CA 1.040 57.600 56.400 0.267 0.000 0.804 196 E CB -0.239 29.709 29.700 0.414 0.000 0.740 196 E HN 0.308 nan 8.360 nan 0.000 0.454 197 R N 0.579 121.119 120.500 0.066 0.000 2.092 197 R HA -0.064 4.276 4.340 0.001 0.000 0.231 197 R C 2.263 178.575 176.300 0.019 0.000 1.119 197 R CA 1.278 57.381 56.100 0.004 0.000 0.970 197 R CB -0.150 30.049 30.300 -0.170 0.000 0.864 197 R HN 0.132 nan 8.270 nan 0.000 0.440 198 A N 1.346 124.129 122.820 -0.062 0.000 1.858 198 A HA -0.193 4.128 4.320 0.001 0.000 0.216 198 A C 1.654 179.131 177.584 -0.179 0.000 1.190 198 A CA 1.884 53.830 52.037 -0.152 0.000 0.617 198 A CB -0.648 18.230 19.000 -0.202 0.000 0.827 198 A HN 0.415 nan 8.150 nan 0.000 0.443 199 D N -0.925 119.444 120.400 -0.051 0.000 2.133 199 D HA -0.180 4.460 4.640 0.001 0.000 0.195 199 D C 1.591 177.950 176.300 0.099 0.000 0.997 199 D CA 1.507 55.521 54.000 0.022 0.000 0.840 199 D CB -0.515 40.418 40.800 0.222 0.000 0.947 199 D HN 0.504 nan 8.370 nan 0.000 0.452 200 F N 1.124 121.081 119.950 0.012 0.000 2.216 200 F HA -0.092 4.436 4.527 0.001 0.000 0.300 200 F C 2.058 177.835 175.800 -0.038 0.000 1.085 200 F CA 0.915 58.912 58.000 -0.004 0.000 1.326 200 F CB -0.119 38.855 39.000 -0.044 0.000 1.027 200 F HN -0.120 nan 8.300 nan 0.000 0.497 201 I N -1.128 119.323 120.570 -0.199 0.000 2.400 201 I HA -0.206 3.964 4.170 0.001 0.000 0.248 201 I C 2.424 178.411 176.117 -0.216 0.000 1.109 201 I CA 0.967 62.119 61.300 -0.246 0.000 1.425 201 I CB -0.597 37.392 38.000 -0.019 0.000 1.094 201 I HN -0.016 nan 8.210 nan 0.000 0.425 202 S N -0.132 115.442 115.700 -0.209 0.000 2.343 202 S HA -0.194 4.276 4.470 0.001 0.000 0.219 202 S C 2.029 176.476 174.600 -0.255 0.000 1.033 202 S CA 1.197 59.252 58.200 -0.240 0.000 1.014 202 S CB -0.475 62.499 63.200 -0.376 0.000 0.915 202 S HN 0.414 nan 8.310 nan 0.000 0.435 203 H N 0.889 119.855 119.070 -0.173 0.000 2.321 203 H HA -0.026 4.530 4.556 0.001 0.000 0.300 203 H C 2.614 177.788 175.328 -0.257 0.000 1.087 203 H CA 1.376 57.307 56.048 -0.194 0.000 1.319 203 H CB -1.083 28.573 29.762 -0.177 0.000 1.379 203 H HN 0.479 nan 8.280 nan 0.000 0.501 204 G N 1.325 109.967 108.800 -0.263 0.000 2.469 204 G HA2 -0.300 3.661 3.960 0.001 0.000 0.220 204 G HA3 -0.300 3.661 3.960 0.001 0.000 0.220 204 G C 1.753 176.508 174.900 -0.241 0.000 1.136 204 G CA 0.864 45.739 45.100 -0.374 0.000 0.759 204 G HN 0.359 nan 8.290 nan 0.000 0.562 205 N N 0.384 118.963 118.700 -0.202 0.000 2.171 205 N HA -0.097 4.644 4.740 0.001 0.000 0.184 205 N C 2.682 178.135 175.510 -0.096 0.000 1.021 205 N CA 1.836 54.805 53.050 -0.136 0.000 0.854 205 N CB -0.765 37.655 38.487 -0.110 0.000 0.994 205 N HN 0.471 nan 8.380 nan 0.000 0.426 206 T N -1.178 113.311 114.554 -0.109 0.000 2.881 206 T HA 0.018 4.369 4.350 0.001 0.000 0.270 206 T C 1.949 176.660 174.700 0.019 0.000 1.068 206 T CA 1.207 63.258 62.100 -0.082 0.000 1.131 206 T CB -0.249 68.513 68.868 -0.177 0.000 0.871 206 T HN 0.154 nan 8.240 nan 0.000 0.479 207 A N 2.624 125.408 122.820 -0.060 0.000 1.841 207 A HA 0.002 4.323 4.320 0.001 0.000 0.214 207 A C 2.616 180.156 177.584 -0.073 0.000 1.195 207 A CA 1.289 53.276 52.037 -0.084 0.000 0.611 207 A CB -0.621 18.295 19.000 -0.140 0.000 0.835 207 A HN 0.539 nan 8.150 nan 0.000 0.443 208 R N -0.495 119.953 120.500 -0.087 0.000 2.091 208 R HA -0.168 4.172 4.340 0.001 0.000 0.238 208 R C 2.427 178.676 176.300 -0.085 0.000 1.136 208 R CA 1.655 57.703 56.100 -0.086 0.000 0.959 208 R CB -0.426 29.820 30.300 -0.091 0.000 0.856 208 R HN 0.660 nan 8.270 nan 0.000 0.437 209 Q N 0.197 119.964 119.800 -0.054 0.000 2.119 209 Q HA -0.072 4.268 4.340 0.001 0.000 0.201 209 Q C 2.219 178.154 176.000 -0.109 0.000 0.972 209 Q CA 1.313 57.070 55.803 -0.077 0.000 0.847 209 Q CB -0.069 28.702 28.738 0.055 0.000 0.903 209 Q HN 0.400 nan 8.270 nan 0.000 0.433 210 A N 1.273 124.107 122.820 0.024 0.000 1.972 210 A HA -0.235 4.086 4.320 0.001 0.000 0.219 210 A C 1.949 179.464 177.584 -0.115 0.000 1.169 210 A CA 1.603 53.608 52.037 -0.053 0.000 0.635 210 A CB -0.356 18.637 19.000 -0.012 0.000 0.810 210 A HN 0.223 nan 8.150 nan 0.000 0.446 211 K N 0.067 120.403 120.400 -0.106 0.000 2.025 211 K HA -0.181 4.139 4.320 0.001 0.000 0.207 211 K C 1.897 178.424 176.600 -0.121 0.000 1.049 211 K CA 1.504 57.730 56.287 -0.100 0.000 0.933 211 K CB -0.192 32.256 32.500 -0.087 0.000 0.714 211 K HN 0.596 nan 8.250 nan 0.000 0.438 212 E N 0.704 120.793 120.200 -0.184 0.000 2.012 212 E HA -0.261 4.090 4.350 0.001 0.000 0.211 212 E C 1.833 178.330 176.600 -0.172 0.000 1.029 212 E CA 1.494 57.764 56.400 -0.216 0.000 0.867 212 E CB -1.116 28.383 29.700 -0.335 0.000 0.790 212 E HN 0.522 nan 8.360 nan 0.000 0.482 213 H N 0.461 119.464 119.070 -0.112 0.000 2.539 213 H HA -0.115 4.442 4.556 0.001 0.000 0.295 213 H C 1.361 176.622 175.328 -0.111 0.000 1.092 213 H CA 1.426 57.392 56.048 -0.137 0.000 1.185 213 H CB -0.544 29.060 29.762 -0.264 0.000 1.343 213 H HN 0.635 nan 8.280 nan 0.000 0.577 214 G N 0.447 109.240 108.800 -0.012 0.000 2.140 214 G HA2 -0.220 3.740 3.960 0.001 0.000 0.211 214 G HA3 -0.220 3.740 3.960 0.001 0.000 0.211 214 G C -0.352 174.532 174.900 -0.026 0.000 1.013 214 G CA 0.147 45.236 45.100 -0.018 0.000 0.705 214 G HN 0.459 nan 8.290 nan 0.000 0.508 215 D N 0.780 121.150 120.400 -0.050 0.000 2.432 215 D HA 0.338 4.979 4.640 0.001 0.000 0.265 215 D C 2.098 178.361 176.300 -0.062 0.000 1.160 215 D CA -0.197 53.773 54.000 -0.050 0.000 0.911 215 D CB 0.022 40.784 40.800 -0.062 0.000 1.052 215 D HN 0.436 nan 8.370 nan 0.000 0.508 216 I N 0.467 121.011 120.570 -0.043 0.000 2.145 216 I HA -0.296 3.874 4.170 0.001 0.000 0.244 216 I C 1.722 177.809 176.117 -0.051 0.000 1.075 216 I CA 1.024 62.297 61.300 -0.045 0.000 1.332 216 I CB -0.149 37.835 38.000 -0.026 0.000 1.033 216 I HN 0.027 nan 8.210 nan 0.000 0.410 217 K N 0.470 120.853 120.400 -0.028 0.000 2.063 217 K HA -0.162 4.159 4.320 0.001 0.000 0.208 217 K C 2.187 178.730 176.600 -0.094 0.000 1.048 217 K CA 1.676 57.954 56.287 -0.014 0.000 0.928 217 K CB -0.354 32.168 32.500 0.035 0.000 0.713 217 K HN 0.292 nan 8.250 nan 0.000 0.442 218 L N 0.891 122.024 121.223 -0.151 0.000 2.131 218 L HA -0.111 4.229 4.340 0.001 0.000 0.210 218 L C 2.073 178.800 176.870 -0.239 0.000 1.092 218 L CA 1.602 56.270 54.840 -0.286 0.000 0.759 218 L CB -0.588 41.279 42.059 -0.321 0.000 0.903 218 L HN 0.107 nan 8.230 nan 0.000 0.435 219 A N -1.171 121.548 122.820 -0.168 0.000 1.873 219 A HA -0.239 4.081 4.320 0.001 0.000 0.215 219 A C 2.188 179.651 177.584 -0.203 0.000 1.186 219 A CA 1.621 53.566 52.037 -0.153 0.000 0.616 219 A CB -0.561 18.373 19.000 -0.110 0.000 0.823 219 A HN 0.590 nan 8.150 nan 0.000 0.442 220 Q N -0.417 119.271 119.800 -0.187 0.000 2.112 220 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 220 Q C 2.038 177.716 176.000 -0.536 0.000 0.987 220 Q CA 1.690 57.350 55.803 -0.239 0.000 0.858 220 Q CB -0.392 28.308 28.738 -0.063 0.000 0.905 220 Q HN 0.746 nan 8.270 nan 0.000 0.420 221 I N -0.212 120.019 120.570 -0.564 0.000 2.127 221 I HA -0.363 3.807 4.170 0.001 0.000 0.241 221 I C 2.353 178.071 176.117 -0.665 0.000 1.075 221 I CA 0.958 61.786 61.300 -0.787 0.000 1.334 221 I CB -0.361 37.332 38.000 -0.512 0.000 1.040 221 I HN 0.360 nan 8.210 nan 0.000 0.405 222 C N 0.740 119.781 119.300 -0.431 0.000 2.446 222 C HA -0.049 4.411 4.460 0.001 0.000 0.277 222 C C 2.992 177.770 174.990 -0.353 0.000 1.275 222 C CA 0.877 59.696 59.018 -0.333 0.000 1.727 222 C CB -1.655 25.979 27.740 -0.175 0.000 2.010 222 C HN 0.679 nan 8.230 nan 0.000 0.486 223 G N 0.406 109.012 108.800 -0.324 0.000 2.476 223 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 223 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 223 G C 1.671 176.370 174.900 -0.334 0.000 1.164 223 G CA 1.842 46.778 45.100 -0.273 0.000 0.768 223 G HN 0.506 nan 8.290 nan 0.000 0.560 224 T N 1.275 115.504 114.554 -0.540 0.000 2.788 224 T HA -0.019 4.332 4.350 0.001 0.000 0.268 224 T C 2.369 176.711 174.700 -0.597 0.000 1.044 224 T CA 0.908 62.600 62.100 -0.679 0.000 1.139 224 T CB -0.120 68.001 68.868 -1.246 0.000 0.867 224 T HN 0.270 nan 8.240 nan 0.000 0.454 225 I N 1.313 121.477 120.570 -0.677 0.000 2.252 225 I HA -0.150 4.020 4.170 0.001 0.000 0.245 225 I C 2.982 178.850 176.117 -0.415 0.000 1.102 225 I CA 1.008 61.891 61.300 -0.695 0.000 1.385 225 I CB -0.598 36.825 38.000 -0.962 0.000 1.064 225 I HN 0.192 nan 8.210 nan 0.000 0.414 226 A N 1.071 123.731 122.820 -0.266 0.000 1.908 226 A HA -0.225 4.095 4.320 0.001 0.000 0.218 226 A C 2.562 180.243 177.584 0.162 0.000 1.181 226 A CA 2.122 54.154 52.037 -0.009 0.000 0.627 226 A CB -0.809 18.129 19.000 -0.103 0.000 0.818 226 A HN 0.452 nan 8.150 nan 0.000 0.445 227 A N -0.093 122.754 122.820 0.045 0.000 1.902 227 A HA -0.165 4.155 4.320 0.001 0.000 0.217 227 A C 1.736 179.342 177.584 0.038 0.000 1.181 227 A CA 1.914 53.995 52.037 0.073 0.000 0.623 227 A CB -0.681 18.340 19.000 0.034 0.000 0.818 227 A HN 0.446 nan 8.150 nan 0.000 0.443 228 D N -0.069 120.355 120.400 0.040 0.000 2.190 228 D HA -0.134 4.506 4.640 0.001 0.000 0.200 228 D C 1.892 177.937 176.300 -0.425 0.000 0.992 228 D CA 1.320 55.284 54.000 -0.061 0.000 0.854 228 D CB -0.139 40.794 40.800 0.222 0.000 0.936 228 D HN 0.425 nan 8.370 nan 0.000 0.462 229 E N 0.335 120.471 120.200 -0.107 0.000 2.072 229 E HA -0.130 4.220 4.350 0.001 0.000 0.190 229 E C 1.968 178.583 176.600 0.024 0.000 0.982 229 E CA 0.684 57.107 56.400 0.039 0.000 0.803 229 E CB -0.244 29.621 29.700 0.275 0.000 0.755 229 E HN 0.118 nan 8.360 nan 0.000 0.453 230 K N 1.527 121.888 120.400 -0.066 0.000 2.044 230 K HA -0.111 4.210 4.320 0.001 0.000 0.210 230 K C 2.097 178.619 176.600 -0.130 0.000 1.049 230 K CA 1.424 57.539 56.287 -0.286 0.000 0.927 230 K CB -0.154 32.074 32.500 -0.453 0.000 0.713 230 K HN -0.035 nan 8.250 nan 0.000 0.443 231 R N -1.069 119.395 120.500 -0.061 0.000 2.081 231 R HA -0.111 4.230 4.340 0.001 0.000 0.235 231 R C 2.386 178.805 176.300 0.199 0.000 1.131 231 R CA 1.931 58.060 56.100 0.047 0.000 0.960 231 R CB -0.512 29.863 30.300 0.125 0.000 0.856 231 R HN 0.555 nan 8.270 nan 0.000 0.436 232 H N -0.359 118.855 119.070 0.240 0.000 2.321 232 H HA -0.115 4.442 4.556 0.001 0.000 0.300 232 H C 2.152 177.613 175.328 0.222 0.000 1.087 232 H CA 1.011 57.280 56.048 0.368 0.000 1.319 232 H CB 0.063 30.190 29.762 0.609 0.000 1.379 232 H HN 0.314 nan 8.280 nan 0.000 0.501 233 E N 0.748 121.130 120.200 0.303 0.000 2.038 233 E HA -0.195 4.155 4.350 0.001 0.000 0.195 233 E C 1.964 178.615 176.600 0.086 0.000 1.000 233 E CA 1.854 58.377 56.400 0.206 0.000 0.803 233 E CB 0.016 29.741 29.700 0.043 0.000 0.750 233 E HN 0.344 nan 8.360 nan 0.000 0.448 234 T N 0.844 115.361 114.554 -0.062 0.000 2.653 234 T HA -0.236 4.114 4.350 0.001 0.000 0.268 234 T C 1.831 176.346 174.700 -0.308 0.000 1.035 234 T CA 1.784 63.755 62.100 -0.214 0.000 1.154 234 T CB -0.426 68.221 68.868 -0.369 0.000 0.862 234 T HN 0.394 nan 8.240 nan 0.000 0.441 235 A N 0.438 123.045 122.820 -0.355 0.000 1.858 235 A HA -0.091 4.229 4.320 0.001 0.000 0.216 235 A C 2.080 179.478 177.584 -0.310 0.000 1.190 235 A CA 1.532 53.341 52.037 -0.379 0.000 0.617 235 A CB -1.057 17.684 19.000 -0.432 0.000 0.827 235 A HN 0.546 nan 8.150 nan 0.000 0.443 236 Y N 1.294 121.555 120.300 -0.065 0.000 2.293 236 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 236 Y C 3.069 179.047 175.900 0.129 0.000 1.137 236 Y CA 1.504 59.595 58.100 -0.015 0.000 1.202 236 Y CB -1.168 37.372 38.460 0.133 0.000 0.990 236 Y HN 0.528 nan 8.280 nan 0.000 0.537 237 T N -2.458 112.292 114.554 0.328 0.000 2.904 237 T HA -0.107 4.244 4.350 0.001 0.000 0.267 237 T C 1.719 176.679 174.700 0.432 0.000 1.059 237 T CA 0.861 63.240 62.100 0.466 0.000 1.137 237 T CB -0.084 68.922 68.868 0.230 0.000 0.879 237 T HN 0.117 nan 8.240 nan 0.000 0.467 238 K N 1.053 121.594 120.400 0.235 0.000 2.283 238 K HA 0.168 4.488 4.320 0.001 0.000 0.202 238 K C 2.174 178.988 176.600 0.357 0.000 1.048 238 K CA 0.681 57.130 56.287 0.270 0.000 0.948 238 K CB -0.350 32.262 32.500 0.187 0.000 0.742 238 K HN 0.491 nan 8.250 nan 0.000 0.458 239 I N 0.410 121.125 120.570 0.240 0.000 2.277 239 I HA -0.200 3.970 4.170 0.001 0.000 0.243 239 I C 2.252 178.359 176.117 -0.016 0.000 1.094 239 I CA 0.685 62.072 61.300 0.146 0.000 1.393 239 I CB -0.305 37.637 38.000 -0.097 0.000 1.078 239 I HN -0.191 nan 8.210 nan 0.000 0.417 240 V N 0.917 120.818 119.914 -0.022 0.000 2.343 240 V HA -0.277 3.843 4.120 0.001 0.000 0.247 240 V C 2.526 178.433 176.094 -0.311 0.000 1.051 240 V CA 1.948 64.026 62.300 -0.370 0.000 1.036 240 V CB -0.727 30.618 31.823 -0.796 0.000 0.654 240 V HN 0.491 nan 8.190 nan 0.000 0.451 241 E N 0.660 120.888 120.200 0.048 0.000 2.086 241 E HA -0.366 3.984 4.350 0.001 0.000 0.200 241 E C 2.239 178.900 176.600 0.102 0.000 1.012 241 E CA 2.157 58.703 56.400 0.244 0.000 0.812 241 E CB -0.083 29.831 29.700 0.356 0.000 0.743 241 E HN 0.453 nan 8.360 nan 0.000 0.453 242 K N 0.611 121.009 120.400 -0.002 0.000 2.097 242 K HA -0.086 4.234 4.320 0.001 0.000 0.206 242 K C 2.208 178.633 176.600 -0.292 0.000 1.049 242 K CA 1.068 57.222 56.287 -0.220 0.000 0.933 242 K CB -0.347 31.788 32.500 -0.608 0.000 0.717 242 K HN 0.199 nan 8.250 nan 0.000 0.442 243 L N -0.627 120.402 121.223 -0.323 0.000 2.141 243 L HA -0.080 4.260 4.340 0.001 0.000 0.209 243 L C 1.917 178.627 176.870 -0.267 0.000 1.094 243 L CA 0.707 55.309 54.840 -0.397 0.000 0.763 243 L CB -0.331 41.386 42.059 -0.570 0.000 0.908 243 L HN 0.098 nan 8.230 nan 0.000 0.437 244 F N 0.387 120.225 119.950 -0.186 0.000 2.186 244 F HA -0.207 4.321 4.527 0.001 0.000 0.299 244 F C 2.644 178.402 175.800 -0.070 0.000 1.090 244 F CA 1.545 59.480 58.000 -0.107 0.000 1.307 244 F CB -0.303 38.632 39.000 -0.107 0.000 1.019 244 F HN 0.152 nan 8.300 nan 0.000 0.489 245 E N 0.384 120.640 120.200 0.094 0.000 2.072 245 E HA -0.178 4.172 4.350 0.001 0.000 0.191 245 E C 2.228 178.811 176.600 -0.029 0.000 0.985 245 E CA 1.392 57.807 56.400 0.026 0.000 0.801 245 E CB -0.169 29.523 29.700 -0.013 0.000 0.750 245 E HN 0.404 nan 8.360 nan 0.000 0.452 246 I N 0.222 120.734 120.570 -0.098 0.000 2.400 246 I HA -0.091 4.080 4.170 0.001 0.000 0.248 246 I C 0.797 176.878 176.117 -0.060 0.000 1.109 246 I CA 0.710 61.940 61.300 -0.117 0.000 1.425 246 I CB 0.328 38.198 38.000 -0.217 0.000 1.094 246 I HN 0.017 nan 8.210 nan 0.000 0.425 247 D N 0.374 120.753 120.400 -0.035 0.000 2.621 247 D HA 0.140 4.780 4.640 0.001 0.000 0.274 247 D C -1.830 174.503 176.300 0.056 0.000 1.215 247 D CA -1.979 52.035 54.000 0.023 0.000 0.810 247 D CB 0.778 41.624 40.800 0.078 0.000 1.248 247 D HN -0.062 nan 8.370 nan 0.000 0.517 248 P HA -0.100 nan 4.420 nan 0.000 0.219 248 P C 0.691 178.096 177.300 0.175 0.000 1.146 248 P CA 0.877 64.108 63.100 0.219 0.000 0.808 248 P CB 0.766 32.578 31.700 0.186 0.000 0.779 249 D N -0.085 120.366 120.400 0.085 0.000 2.091 249 D HA -0.058 4.583 4.640 0.001 0.000 0.199 249 D C 2.435 178.735 176.300 -0.000 0.000 0.980 249 D CA 1.662 55.692 54.000 0.049 0.000 0.831 249 D CB -0.923 39.887 40.800 0.017 0.000 0.987 249 D HN 0.067 nan 8.370 nan 0.000 0.460 250 G N -0.645 108.119 108.800 -0.061 0.000 2.418 250 G HA2 -0.234 3.727 3.960 0.001 0.000 0.217 250 G HA3 -0.234 3.727 3.960 0.001 0.000 0.217 250 G C 1.646 176.422 174.900 -0.207 0.000 1.158 250 G CA 1.469 46.433 45.100 -0.227 0.000 0.771 250 G HN 0.232 nan 8.290 nan 0.000 0.545 251 T N 0.860 115.379 114.554 -0.058 0.000 2.737 251 T HA -0.086 4.265 4.350 0.001 0.000 0.265 251 T C 2.516 177.109 174.700 -0.177 0.000 1.038 251 T CA 1.095 63.060 62.100 -0.226 0.000 1.144 251 T CB -0.326 68.051 68.868 -0.817 0.000 0.866 251 T HN 0.039 nan 8.240 nan 0.000 0.434 252 V N 1.596 121.590 119.914 0.134 0.000 2.392 252 V HA -0.137 3.984 4.120 0.001 0.000 0.249 252 V C 2.470 178.708 176.094 0.241 0.000 1.059 252 V CA 1.495 64.040 62.300 0.407 0.000 1.051 252 V CB -0.651 31.387 31.823 0.359 0.000 0.658 252 V HN 0.439 nan 8.190 nan 0.000 0.455 253 L N -0.345 120.939 121.223 0.101 0.000 2.072 253 L HA -0.092 4.248 4.340 0.001 0.000 0.205 253 L C 2.713 179.612 176.870 0.050 0.000 1.079 253 L CA 1.397 56.265 54.840 0.046 0.000 0.752 253 L CB -0.762 41.280 42.059 -0.028 0.000 0.906 253 L HN 0.357 nan 8.230 nan 0.000 0.436 254 A N -0.152 122.680 122.820 0.020 0.000 1.933 254 A HA -0.259 4.061 4.320 0.001 0.000 0.218 254 A C 2.189 179.885 177.584 0.186 0.000 1.175 254 A CA 1.361 53.423 52.037 0.042 0.000 0.628 254 A CB -0.735 18.276 19.000 0.019 0.000 0.814 254 A HN 0.377 nan 8.150 nan 0.000 0.444 255 F N 1.136 121.113 119.950 0.046 0.000 2.102 255 F HA -0.082 4.446 4.527 0.001 0.000 0.298 255 F C 2.573 178.484 175.800 0.185 0.000 1.105 255 F CA 0.803 58.890 58.000 0.145 0.000 1.239 255 F CB -1.041 38.115 39.000 0.260 0.000 0.991 255 F HN 0.273 nan 8.300 nan 0.000 0.474 256 A N -0.211 122.750 122.820 0.234 0.000 1.902 256 A HA -0.237 4.084 4.320 0.001 0.000 0.217 256 A C 2.007 179.685 177.584 0.157 0.000 1.181 256 A CA 1.906 54.049 52.037 0.176 0.000 0.623 256 A CB -1.203 17.895 19.000 0.163 0.000 0.818 256 A HN 0.431 nan 8.150 nan 0.000 0.443 257 D N -0.928 119.534 120.400 0.102 0.000 2.104 257 D HA -0.179 4.462 4.640 0.001 0.000 0.194 257 D C 1.931 178.271 176.300 0.067 0.000 0.994 257 D CA 1.587 55.612 54.000 0.043 0.000 0.830 257 D CB -0.156 40.649 40.800 0.008 0.000 0.959 257 D HN 0.224 nan 8.370 nan 0.000 0.452 258 M N -0.355 119.321 119.600 0.126 0.000 2.117 258 M HA -0.096 4.384 4.480 0.001 0.000 0.262 258 M C 2.309 178.686 176.300 0.129 0.000 1.065 258 M CA 1.201 56.578 55.300 0.128 0.000 1.114 258 M CB -0.894 31.831 32.600 0.208 0.000 1.361 258 M HN 0.266 nan 8.290 nan 0.000 0.408 259 M N -1.086 118.623 119.600 0.182 0.000 2.132 259 M HA -0.187 4.294 4.480 0.001 0.000 0.263 259 M C 2.288 178.712 176.300 0.206 0.000 1.065 259 M CA 1.425 56.833 55.300 0.181 0.000 1.122 259 M CB -0.350 32.339 32.600 0.148 0.000 1.365 259 M HN 0.215 nan 8.290 nan 0.000 0.411 260 R N 0.358 120.992 120.500 0.224 0.000 2.083 260 R HA -0.156 4.185 4.340 0.001 0.000 0.237 260 R C 2.076 178.409 176.300 0.055 0.000 1.137 260 R CA 1.454 57.636 56.100 0.137 0.000 0.951 260 R CB -0.375 29.908 30.300 -0.027 0.000 0.851 260 R HN 0.373 nan 8.270 nan 0.000 0.434 261 K N 0.878 121.282 120.400 0.008 0.000 2.211 261 K HA -0.096 4.225 4.320 0.001 0.000 0.204 261 K C -0.068 176.499 176.600 -0.056 0.000 1.047 261 K CA 0.812 57.057 56.287 -0.070 0.000 0.935 261 K CB -0.112 32.325 32.500 -0.104 0.000 0.728 261 K HN 0.133 nan 8.250 nan 0.000 0.452 262 K N 0.082 120.497 120.400 0.026 0.000 7.082 262 K HA -0.128 4.192 4.320 0.001 0.000 0.594 262 K C -0.735 175.891 176.600 0.043 0.000 2.575 262 K CA 0.126 56.448 56.287 0.058 0.000 2.012 262 K CB -0.322 32.185 32.500 0.013 0.000 2.349 262 K HN 0.021 nan 8.250 nan 0.000 0.193 263 I N 3.458 124.085 120.570 0.096 0.000 2.389 263 I HA 0.003 4.173 4.170 0.001 0.000 0.295 263 I C 0.989 177.188 176.117 0.137 0.000 1.117 263 I CA 0.241 61.588 61.300 0.079 0.000 1.317 263 I CB -0.139 37.696 38.000 -0.276 0.000 1.431 263 I HN 0.540 nan 8.210 nan 0.000 0.521 264 S N 7.398 123.134 115.700 0.059 0.000 2.545 264 S HA 0.494 4.965 4.470 0.001 0.000 0.275 264 S C 0.223 174.839 174.600 0.027 0.000 1.299 264 S CA -0.961 57.181 58.200 -0.096 0.000 1.048 264 S CB 1.433 64.341 63.200 -0.486 0.000 0.938 264 S HN 0.369 nan 8.310 nan 0.000 0.496 265 M N 2.536 122.150 119.600 0.023 0.000 2.238 265 M HA 0.239 4.719 4.480 0.001 0.000 0.347 265 M C -1.745 174.624 176.300 0.115 0.000 1.173 265 M CA -2.629 52.757 55.300 0.142 0.000 1.147 265 M CB -0.609 32.181 32.600 0.316 0.000 1.547 265 M HN 0.358 nan 8.290 nan 0.000 0.455 266 P HA -0.084 nan 4.420 nan 0.000 0.218 266 P C 0.233 177.724 177.300 0.319 0.000 1.146 266 P CA 1.391 64.650 63.100 0.264 0.000 0.813 266 P CB 0.245 31.981 31.700 0.059 0.000 0.778 267 A N -0.356 122.607 122.820 0.239 0.000 2.965 267 A HA 0.116 4.437 4.320 0.001 0.000 0.304 267 A C 1.249 178.822 177.584 -0.018 0.000 1.214 267 A CA -0.327 51.837 52.037 0.212 0.000 0.977 267 A CB -1.156 18.021 19.000 0.296 0.000 1.127 267 A HN 0.266 nan 8.150 nan 0.000 0.572 268 H N -0.760 118.063 119.070 -0.413 0.000 2.529 268 H HA 0.112 4.669 4.556 0.001 0.000 0.277 268 H C 0.776 175.982 175.328 -0.204 0.000 0.999 268 H CA 0.605 56.144 56.048 -0.847 0.000 1.256 268 H CB -0.274 29.015 29.762 -0.788 0.000 1.402 268 H HN 0.478 nan 8.280 nan 0.000 0.566 269 L N 0.699 121.680 121.223 -0.402 0.000 2.627 269 L HA 0.181 4.521 4.340 0.001 0.000 0.232 269 L C 0.866 177.759 176.870 0.038 0.000 1.150 269 L CA -0.265 54.433 54.840 -0.236 0.000 0.917 269 L CB -0.345 41.561 42.059 -0.255 0.000 1.104 269 L HN 0.110 nan 8.230 nan 0.000 0.445 270 M N 0.815 120.516 119.600 0.169 0.000 2.286 270 M HA -0.125 4.356 4.480 0.001 0.000 0.365 270 M C -0.934 175.565 176.300 0.331 0.000 1.443 270 M CA 1.102 56.587 55.300 0.309 0.000 0.951 270 M CB 0.089 32.962 32.600 0.455 0.000 1.961 270 M HN 0.025 nan 8.290 nan 0.000 0.468 271 Y N 4.002 124.378 120.300 0.127 0.000 2.399 271 Y HA 0.222 4.773 4.550 0.001 0.000 0.327 271 Y C -0.528 175.372 175.900 0.000 0.000 1.111 271 Y CA -1.472 56.603 58.100 -0.043 0.000 1.047 271 Y CB 1.090 39.381 38.460 -0.283 0.000 1.259 271 Y HN 0.760 nan 8.280 nan 0.000 0.434 272 D N 1.973 122.102 120.400 -0.451 0.000 2.431 272 D HA 0.266 4.907 4.640 0.001 0.000 0.213 272 D C 1.458 177.477 176.300 -0.469 0.000 1.130 272 D CA 0.479 54.343 54.000 -0.226 0.000 0.834 272 D CB 0.412 41.175 40.800 -0.061 0.000 0.985 272 D HN 1.034 nan 8.370 nan 0.000 0.504 273 G N 0.832 108.793 108.800 -1.400 0.000 2.176 273 G HA2 -0.334 3.626 3.960 0.001 0.000 0.253 273 G HA3 -0.334 3.626 3.960 0.001 0.000 0.253 273 G C 1.163 175.968 174.900 -0.158 0.000 0.979 273 G CA 0.416 45.044 45.100 -0.786 0.000 0.641 273 G HN 0.434 nan 8.290 nan 0.000 0.530 274 R N -0.826 119.512 120.500 -0.269 0.000 2.622 274 R HA 0.165 4.506 4.340 0.001 0.000 0.180 274 R C -0.295 175.987 176.300 -0.029 0.000 0.813 274 R CA 0.103 56.175 56.100 -0.046 0.000 1.049 274 R CB 0.199 30.467 30.300 -0.053 0.000 1.438 274 R HN 0.309 nan 8.270 nan 0.000 0.636 275 D N 1.657 122.012 120.400 -0.076 0.000 2.274 275 D HA 0.093 4.733 4.640 0.001 0.000 0.239 275 D C -0.133 176.262 176.300 0.159 0.000 1.104 275 D CA -0.070 53.935 54.000 0.009 0.000 0.840 275 D CB 1.445 42.205 40.800 -0.065 0.000 1.100 275 D HN -0.073 nan 8.370 nan 0.000 0.477 276 D N 2.647 123.132 120.400 0.143 0.000 2.347 276 D HA -0.026 4.614 4.640 0.001 0.000 0.213 276 D C -0.022 176.301 176.300 0.037 0.000 0.985 276 D CA 0.488 54.559 54.000 0.117 0.000 0.879 276 D CB 0.139 40.964 40.800 0.042 0.000 0.919 276 D HN 0.393 nan 8.370 nan 0.000 0.526 277 N N 0.299 118.979 118.700 -0.034 0.000 2.598 277 N HA 0.087 4.827 4.740 0.001 0.000 0.309 277 N C 0.887 176.232 175.510 -0.274 0.000 1.645 277 N CA -0.124 52.797 53.050 -0.214 0.000 0.936 277 N CB 0.922 39.144 38.487 -0.443 0.000 1.323 277 N HN -0.107 nan 8.380 nan 0.000 0.497 278 L N -0.014 121.229 121.223 0.033 0.000 2.056 278 L HA 0.071 4.411 4.340 0.001 0.000 0.207 278 L C 1.616 178.659 176.870 0.288 0.000 1.078 278 L CA 1.669 56.588 54.840 0.131 0.000 0.749 278 L CB -0.564 41.589 42.059 0.156 0.000 0.901 278 L HN 0.307 nan 8.230 nan 0.000 0.433 279 F N 0.538 120.614 119.950 0.210 0.000 2.075 279 F HA -0.210 4.317 4.527 0.001 0.000 0.297 279 F C 2.233 178.203 175.800 0.283 0.000 1.113 279 F CA 1.911 60.115 58.000 0.341 0.000 1.218 279 F CB -0.481 38.702 39.000 0.305 0.000 0.984 279 F HN 0.183 nan 8.300 nan 0.000 0.472 280 D N -0.392 120.052 120.400 0.072 0.000 2.133 280 D HA -0.248 4.393 4.640 0.001 0.000 0.192 280 D C 2.100 178.366 176.300 -0.056 0.000 1.001 280 D CA 2.240 56.191 54.000 -0.082 0.000 0.844 280 D CB -0.803 39.941 40.800 -0.093 0.000 0.944 280 D HN 0.532 nan 8.370 nan 0.000 0.447 281 H N -1.017 118.104 119.070 0.084 0.000 2.326 281 H HA -0.088 4.468 4.556 0.001 0.000 0.301 281 H C 1.971 177.481 175.328 0.304 0.000 1.081 281 H CA 0.974 57.114 56.048 0.154 0.000 1.334 281 H CB -0.218 29.570 29.762 0.042 0.000 1.385 281 H HN 0.101 nan 8.280 nan 0.000 0.504 282 F N 2.028 122.176 119.950 0.330 0.000 2.065 282 F HA -0.284 4.244 4.527 0.001 0.000 0.298 282 F C 2.311 178.131 175.800 0.033 0.000 1.112 282 F CA 1.732 59.866 58.000 0.223 0.000 1.212 282 F CB -0.770 38.422 39.000 0.321 0.000 0.975 282 F HN -0.045 nan 8.300 nan 0.000 0.476 283 S N 1.105 116.451 115.700 -0.591 0.000 2.365 283 S HA -0.259 4.211 4.470 0.001 0.000 0.225 283 S C 2.387 176.788 174.600 -0.332 0.000 1.039 283 S CA 1.471 59.274 58.200 -0.662 0.000 1.033 283 S CB -1.277 61.544 63.200 -0.631 0.000 0.887 283 S HN 0.652 nan 8.310 nan 0.000 0.447 284 A N 1.371 124.102 122.820 -0.148 0.000 1.903 284 A HA -0.136 4.185 4.320 0.001 0.000 0.219 284 A C 2.392 179.941 177.584 -0.059 0.000 1.191 284 A CA 2.071 54.078 52.037 -0.051 0.000 0.638 284 A CB -1.156 17.878 19.000 0.058 0.000 0.823 284 A HN 0.372 nan 8.150 nan 0.000 0.451 285 V N -0.287 119.599 119.914 -0.046 0.000 2.343 285 V HA -0.232 3.889 4.120 0.001 0.000 0.247 285 V C 3.015 179.036 176.094 -0.122 0.000 1.051 285 V CA 1.957 64.225 62.300 -0.054 0.000 1.036 285 V CB -1.447 30.346 31.823 -0.050 0.000 0.654 285 V HN 0.645 nan 8.190 nan 0.000 0.451 286 A N -0.124 122.545 122.820 -0.251 0.000 1.877 286 A HA -0.309 4.012 4.320 0.001 0.000 0.216 286 A C 2.222 179.719 177.584 -0.145 0.000 1.186 286 A CA 2.261 54.148 52.037 -0.250 0.000 0.620 286 A CB -0.596 18.134 19.000 -0.450 0.000 0.822 286 A HN 0.570 nan 8.150 nan 0.000 0.443 287 Q N -0.085 119.626 119.800 -0.148 0.000 1.956 287 Q HA -0.245 4.095 4.340 0.001 0.000 0.208 287 Q C 2.268 178.225 176.000 -0.072 0.000 0.998 287 Q CA 2.524 58.262 55.803 -0.109 0.000 0.855 287 Q CB -0.389 28.285 28.738 -0.107 0.000 0.928 287 Q HN 0.583 nan 8.270 nan 0.000 0.418 288 R N -0.725 119.742 120.500 -0.055 0.000 2.117 288 R HA -0.165 4.176 4.340 0.001 0.000 0.243 288 R C 1.806 178.096 176.300 -0.018 0.000 1.143 288 R CA 1.529 57.613 56.100 -0.026 0.000 0.968 288 R CB -0.281 30.014 30.300 -0.008 0.000 0.863 288 R HN 0.355 nan 8.270 nan 0.000 0.444 289 L N -0.173 121.034 121.223 -0.025 0.000 2.478 289 L HA 0.143 4.484 4.340 0.001 0.000 0.223 289 L C 1.193 178.053 176.870 -0.015 0.000 1.140 289 L CA 1.559 56.396 54.840 -0.005 0.000 0.842 289 L CB -0.206 41.849 42.059 -0.006 0.000 0.953 289 L HN 0.522 nan 8.230 nan 0.000 0.452 290 G N -1.458 107.321 108.800 -0.035 0.000 2.176 290 G HA2 -0.256 3.704 3.960 0.001 0.000 0.252 290 G HA3 -0.256 3.704 3.960 0.001 0.000 0.252 290 G C 0.980 175.857 174.900 -0.038 0.000 1.024 290 G CA 0.402 45.480 45.100 -0.037 0.000 0.755 290 G HN 0.199 nan 8.290 nan 0.000 0.507 291 V N -1.408 118.480 119.914 -0.044 0.000 2.379 291 V HA 0.274 4.394 4.120 0.001 0.000 0.243 291 V C 0.784 176.908 176.094 0.051 0.000 1.035 291 V CA 1.981 64.256 62.300 -0.042 0.000 1.035 291 V CB 0.012 31.777 31.823 -0.097 0.000 0.673 291 V HN 0.642 nan 8.190 nan 0.000 0.457 292 Y N 0.806 121.038 120.300 -0.114 0.000 2.323 292 Y HA 0.509 5.059 4.550 0.001 0.000 0.322 292 Y C -0.156 175.711 175.900 -0.055 0.000 1.133 292 Y CA -1.112 56.944 58.100 -0.072 0.000 1.093 292 Y CB 1.238 39.661 38.460 -0.061 0.000 1.203 292 Y HN 0.166 nan 8.280 nan 0.000 0.427 293 T N 1.054 115.381 114.554 -0.378 0.000 2.950 293 T HA 0.695 5.045 4.350 0.001 0.000 0.288 293 T C 1.119 175.589 174.700 -0.384 0.000 1.035 293 T CA -0.289 61.628 62.100 -0.306 0.000 1.028 293 T CB 1.745 70.521 68.868 -0.153 0.000 1.109 293 T HN 0.774 nan 8.240 nan 0.000 0.514 294 A N 0.897 123.584 122.820 -0.222 0.000 1.986 294 A HA -0.100 4.221 4.320 0.001 0.000 0.220 294 A C 2.208 179.760 177.584 -0.053 0.000 1.171 294 A CA 1.564 53.515 52.037 -0.144 0.000 0.640 294 A CB -0.874 18.067 19.000 -0.099 0.000 0.811 294 A HN 0.905 nan 8.150 nan 0.000 0.451 295 K N -0.477 119.884 120.400 -0.066 0.000 2.057 295 K HA -0.112 4.209 4.320 0.001 0.000 0.206 295 K C 1.401 177.998 176.600 -0.006 0.000 1.050 295 K CA 1.218 57.494 56.287 -0.018 0.000 0.935 295 K CB -0.265 32.218 32.500 -0.028 0.000 0.715 295 K HN 0.408 nan 8.250 nan 0.000 0.439 296 D N 0.640 120.994 120.400 -0.078 0.000 2.104 296 D HA -0.200 4.440 4.640 0.001 0.000 0.194 296 D C 1.791 178.123 176.300 0.053 0.000 0.994 296 D CA 1.159 55.136 54.000 -0.038 0.000 0.830 296 D CB -0.396 40.369 40.800 -0.060 0.000 0.959 296 D HN 0.177 nan 8.370 nan 0.000 0.452 297 Y N 1.652 121.904 120.300 -0.080 0.000 2.139 297 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 297 Y C 2.274 178.321 175.900 0.244 0.000 1.179 297 Y CA 2.071 60.294 58.100 0.204 0.000 1.161 297 Y CB -0.239 38.321 38.460 0.165 0.000 0.970 297 Y HN -0.033 nan 8.280 nan 0.000 0.511 298 A N -0.073 122.913 122.820 0.278 0.000 1.873 298 A HA -0.163 4.158 4.320 0.001 0.000 0.215 298 A C 1.846 179.484 177.584 0.090 0.000 1.186 298 A CA 1.882 54.032 52.037 0.187 0.000 0.616 298 A CB -0.908 18.177 19.000 0.141 0.000 0.823 298 A HN 0.520 nan 8.150 nan 0.000 0.442 299 D N 0.183 120.614 120.400 0.053 0.000 2.123 299 D HA -0.147 4.494 4.640 0.001 0.000 0.196 299 D C 1.738 178.044 176.300 0.010 0.000 0.992 299 D CA 1.282 55.300 54.000 0.029 0.000 0.833 299 D CB -0.342 40.463 40.800 0.008 0.000 0.954 299 D HN 0.526 nan 8.370 nan 0.000 0.455 300 I N 0.004 120.515 120.570 -0.098 0.000 2.127 300 I HA -0.264 3.907 4.170 0.001 0.000 0.241 300 I C 2.321 178.369 176.117 -0.114 0.000 1.075 300 I CA 0.650 61.789 61.300 -0.268 0.000 1.334 300 I CB -0.240 37.262 38.000 -0.830 0.000 1.040 300 I HN 0.031 nan 8.210 nan 0.000 0.405 301 L N 0.916 122.146 121.223 0.012 0.000 1.989 301 L HA -0.285 4.056 4.340 0.001 0.000 0.211 301 L C 2.642 179.625 176.870 0.189 0.000 1.071 301 L CA 2.098 57.085 54.840 0.245 0.000 0.749 301 L CB -0.504 41.696 42.059 0.236 0.000 0.890 301 L HN 0.266 nan 8.230 nan 0.000 0.431 302 E N -1.157 119.112 120.200 0.116 0.000 2.058 302 E HA -0.312 4.038 4.350 0.001 0.000 0.194 302 E C 2.208 178.849 176.600 0.068 0.000 0.997 302 E CA 1.608 58.058 56.400 0.083 0.000 0.801 302 E CB -0.389 29.351 29.700 0.067 0.000 0.746 302 E HN 0.479 nan 8.360 nan 0.000 0.450 303 F N 1.489 121.396 119.950 -0.071 0.000 2.065 303 F HA -0.232 4.296 4.527 0.001 0.000 0.298 303 F C 1.960 177.640 175.800 -0.200 0.000 1.112 303 F CA 1.749 59.672 58.000 -0.129 0.000 1.212 303 F CB -0.383 38.520 39.000 -0.163 0.000 0.975 303 F HN 0.017 nan 8.300 nan 0.000 0.476 304 L N -0.461 120.596 121.223 -0.277 0.000 2.079 304 L HA -0.241 4.100 4.340 0.001 0.000 0.210 304 L C 2.394 179.070 176.870 -0.323 0.000 1.081 304 L CA 1.069 55.517 54.840 -0.655 0.000 0.752 304 L CB -0.898 40.858 42.059 -0.505 0.000 0.896 304 L HN 0.092 nan 8.230 nan 0.000 0.433 305 V N 0.161 120.125 119.914 0.084 0.000 2.343 305 V HA -0.230 3.890 4.120 0.001 0.000 0.247 305 V C 2.552 178.641 176.094 -0.009 0.000 1.051 305 V CA 2.113 64.535 62.300 0.205 0.000 1.036 305 V CB -1.120 30.793 31.823 0.149 0.000 0.654 305 V HN 0.581 nan 8.190 nan 0.000 0.451 306 G N -0.848 107.861 108.800 -0.152 0.000 2.396 306 G HA2 -0.199 3.762 3.960 0.001 0.000 0.214 306 G HA3 -0.199 3.762 3.960 0.001 0.000 0.214 306 G C 1.717 176.427 174.900 -0.315 0.000 1.166 306 G CA 0.338 45.318 45.100 -0.199 0.000 0.793 306 G HN 0.272 nan 8.290 nan 0.000 0.533 307 R N -0.344 119.786 120.500 -0.617 0.000 2.120 307 R HA -0.053 4.287 4.340 0.001 0.000 0.234 307 R C 1.577 177.661 176.300 -0.360 0.000 1.123 307 R CA 0.879 56.556 56.100 -0.704 0.000 0.975 307 R CB -0.303 29.218 30.300 -1.298 0.000 0.866 307 R HN 0.491 nan 8.270 nan 0.000 0.446 308 W N 0.967 122.130 121.300 -0.229 0.000 3.220 308 W HA 0.204 4.865 4.660 0.001 0.000 0.328 308 W C 0.366 176.680 176.519 -0.343 0.000 1.205 308 W CA -0.448 56.759 57.345 -0.230 0.000 1.773 308 W CB 0.274 29.601 29.460 -0.223 0.000 1.086 308 W HN -0.025 nan 8.180 nan 0.000 0.622 309 K N -0.106 120.256 120.400 -0.064 0.000 3.071 309 K HA -0.184 4.136 4.320 0.001 0.000 0.265 309 K C 0.959 177.471 176.600 -0.146 0.000 1.060 309 K CA 0.696 56.926 56.287 -0.094 0.000 0.767 309 K CB -2.170 30.290 32.500 -0.067 0.000 1.241 309 K HN 0.102 nan 8.250 nan 0.000 0.486 310 V N 1.068 120.894 119.914 -0.147 0.000 2.324 310 V HA -0.326 3.794 4.120 0.001 0.000 0.250 310 V C 2.494 178.556 176.094 -0.053 0.000 1.060 310 V CA 2.534 64.752 62.300 -0.137 0.000 1.042 310 V CB -0.339 31.519 31.823 0.059 0.000 0.650 310 V HN 0.538 nan 8.190 nan 0.000 0.450 311 D N 0.603 120.987 120.400 -0.028 0.000 2.144 311 D HA -0.224 4.416 4.640 0.001 0.000 0.199 311 D C 1.596 177.885 176.300 -0.018 0.000 0.984 311 D CA 1.105 55.096 54.000 -0.014 0.000 0.834 311 D CB -0.365 40.427 40.800 -0.013 0.000 0.955 311 D HN 0.438 nan 8.370 nan 0.000 0.465 312 K N 0.342 120.723 120.400 -0.031 0.000 2.487 312 K HA 0.158 4.478 4.320 0.001 0.000 0.192 312 K C 0.745 177.334 176.600 -0.019 0.000 1.027 312 K CA -0.142 56.131 56.287 -0.023 0.000 1.054 312 K CB 0.371 32.856 32.500 -0.025 0.000 0.824 312 K HN 0.252 nan 8.250 nan 0.000 0.510 313 L N 2.175 123.384 121.223 -0.023 0.000 2.380 313 L HA 0.061 4.401 4.340 0.001 0.000 0.273 313 L C 0.615 177.494 176.870 0.014 0.000 1.138 313 L CA 0.118 54.956 54.840 -0.004 0.000 0.832 313 L CB 0.760 42.820 42.059 0.002 0.000 1.124 313 L HN 0.139 nan 8.230 nan 0.000 0.454 314 T N -1.470 113.097 114.554 0.021 0.000 2.883 314 T HA 0.633 4.984 4.350 0.001 0.000 0.296 314 T C 0.333 175.049 174.700 0.026 0.000 1.117 314 T CA -0.344 61.769 62.100 0.021 0.000 1.006 314 T CB 1.772 70.648 68.868 0.014 0.000 1.191 314 T HN 0.905 nan 8.240 nan 0.000 0.508 315 G N 0.822 109.636 108.800 0.023 0.000 2.351 315 G HA2 -0.138 3.822 3.960 0.001 0.000 0.297 315 G HA3 -0.138 3.822 3.960 0.001 0.000 0.297 315 G C -0.401 174.516 174.900 0.029 0.000 1.054 315 G CA 0.046 45.159 45.100 0.022 0.000 1.123 315 G HN 0.846 nan 8.290 nan 0.000 0.512 316 L N 0.528 121.770 121.223 0.032 0.000 2.334 316 L HA 0.682 5.022 4.340 0.001 0.000 0.273 316 L C 1.260 178.146 176.870 0.027 0.000 1.013 316 L CA -0.641 54.221 54.840 0.038 0.000 0.816 316 L CB 1.880 43.971 42.059 0.053 0.000 1.278 316 L HN 0.470 nan 8.230 nan 0.000 0.431 317 S N 0.958 116.671 115.700 0.022 0.000 2.584 317 S HA 0.195 4.665 4.470 0.001 0.000 0.270 317 S C 1.302 175.911 174.600 0.014 0.000 1.346 317 S CA -0.081 58.127 58.200 0.013 0.000 1.018 317 S CB 1.300 64.503 63.200 0.005 0.000 0.899 317 S HN 0.754 nan 8.310 nan 0.000 0.542 318 A N 0.754 123.579 122.820 0.008 0.000 2.054 318 A HA -0.203 4.118 4.320 0.001 0.000 0.223 318 A C 2.095 179.683 177.584 0.007 0.000 1.169 318 A CA 2.255 54.297 52.037 0.007 0.000 0.655 318 A CB -1.164 17.838 19.000 0.002 0.000 0.812 318 A HN 0.967 nan 8.150 nan 0.000 0.462 319 E N -0.412 119.790 120.200 0.004 0.000 2.028 319 E HA 0.007 4.357 4.350 0.001 0.000 0.190 319 E C 2.137 178.747 176.600 0.016 0.000 0.984 319 E CA 1.462 57.863 56.400 0.000 0.000 0.800 319 E CB -0.877 28.817 29.700 -0.009 0.000 0.758 319 E HN 0.385 nan 8.360 nan 0.000 0.448 320 G N 0.296 109.112 108.800 0.027 0.000 2.440 320 G HA2 -0.320 3.640 3.960 0.001 0.000 0.218 320 G HA3 -0.320 3.640 3.960 0.001 0.000 0.218 320 G C 1.536 176.473 174.900 0.060 0.000 1.154 320 G CA 0.930 46.062 45.100 0.053 0.000 0.767 320 G HN 0.283 nan 8.290 nan 0.000 0.552 321 Q N 0.022 119.848 119.800 0.044 0.000 2.046 321 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 321 Q C 2.672 178.701 176.000 0.047 0.000 0.975 321 Q CA 1.165 56.993 55.803 0.043 0.000 0.836 321 Q CB -0.160 28.596 28.738 0.030 0.000 0.896 321 Q HN 0.445 nan 8.270 nan 0.000 0.428 322 K N 0.389 120.811 120.400 0.037 0.000 2.063 322 K HA -0.163 4.158 4.320 0.001 0.000 0.208 322 K C 2.112 178.753 176.600 0.069 0.000 1.048 322 K CA 1.218 57.528 56.287 0.038 0.000 0.928 322 K CB -0.198 32.307 32.500 0.008 0.000 0.713 322 K HN 0.132 nan 8.250 nan 0.000 0.442 323 A N 1.621 124.481 122.820 0.066 0.000 1.845 323 A HA -0.272 4.049 4.320 0.001 0.000 0.215 323 A C 2.207 179.869 177.584 0.131 0.000 1.195 323 A CA 1.763 53.862 52.037 0.103 0.000 0.616 323 A CB -0.755 18.299 19.000 0.091 0.000 0.832 323 A HN 0.429 nan 8.150 nan 0.000 0.443 324 Q N -0.553 119.311 119.800 0.107 0.000 2.112 324 Q HA -0.316 4.025 4.340 0.001 0.000 0.206 324 Q C 1.715 177.750 176.000 0.057 0.000 0.987 324 Q CA 2.408 58.264 55.803 0.089 0.000 0.858 324 Q CB -0.330 28.455 28.738 0.078 0.000 0.905 324 Q HN 0.634 nan 8.270 nan 0.000 0.420 325 D N -0.986 119.455 120.400 0.067 0.000 2.097 325 D HA -0.189 4.452 4.640 0.001 0.000 0.197 325 D C 1.729 178.067 176.300 0.063 0.000 0.984 325 D CA 1.269 55.301 54.000 0.055 0.000 0.826 325 D CB -0.340 40.496 40.800 0.060 0.000 0.973 325 D HN 0.436 nan 8.370 nan 0.000 0.460 326 Y N 0.555 120.840 120.300 -0.025 0.000 2.114 326 Y HA -0.231 4.320 4.550 0.001 0.000 0.282 326 Y C 2.047 177.908 175.900 -0.065 0.000 1.165 326 Y CA 1.446 59.524 58.100 -0.036 0.000 1.148 326 Y CB -0.583 37.855 38.460 -0.036 0.000 0.972 326 Y HN -0.083 nan 8.280 nan 0.000 0.504 327 V N -1.153 118.657 119.914 -0.174 0.000 2.427 327 V HA -0.320 3.800 4.120 0.001 0.000 0.248 327 V C 2.502 178.446 176.094 -0.249 0.000 1.051 327 V CA 1.867 63.949 62.300 -0.363 0.000 1.048 327 V CB -0.881 30.674 31.823 -0.445 0.000 0.666 327 V HN 0.634 nan 8.190 nan 0.000 0.456 328 C N -0.477 118.749 119.300 -0.124 0.000 2.456 328 C HA 0.002 4.463 4.460 0.001 0.000 0.279 328 C C 2.410 177.356 174.990 -0.072 0.000 1.427 328 C CA 0.542 59.520 59.018 -0.067 0.000 1.778 328 C CB -1.212 26.513 27.740 -0.024 0.000 1.842 328 C HN 0.474 nan 8.230 nan 0.000 0.531 329 R N -0.618 119.819 120.500 -0.106 0.000 2.437 329 R HA 0.159 4.499 4.340 0.001 0.000 0.257 329 R C 1.446 177.671 176.300 -0.124 0.000 0.927 329 R CA -0.196 55.855 56.100 -0.083 0.000 1.078 329 R CB 0.023 30.297 30.300 -0.042 0.000 1.161 329 R HN 0.319 nan 8.270 nan 0.000 0.529 330 L N 1.678 122.770 121.223 -0.219 0.000 2.131 330 L HA 0.107 4.447 4.340 0.001 0.000 0.206 330 L C -1.165 175.655 176.870 -0.084 0.000 1.087 330 L CA 1.272 55.971 54.840 -0.235 0.000 0.767 330 L CB -0.536 41.246 42.059 -0.461 0.000 0.917 330 L HN -0.070 nan 8.230 nan 0.000 0.441 331 P HA -0.097 nan 4.420 nan 0.000 0.213 331 P C -1.376 175.937 177.300 0.021 0.000 1.170 331 P CA 1.985 65.097 63.100 0.019 0.000 0.898 331 P CB -1.251 30.464 31.700 0.024 0.000 0.787 332 P HA -0.102 nan 4.420 nan 0.000 0.217 332 P C 1.669 178.974 177.300 0.008 0.000 1.150 332 P CA 1.421 64.526 63.100 0.008 0.000 0.832 332 P CB -0.305 31.396 31.700 0.001 0.000 0.787 333 R N -0.241 120.259 120.500 -0.001 0.000 2.083 333 R HA -0.113 4.227 4.340 0.001 0.000 0.237 333 R C 2.262 178.571 176.300 0.015 0.000 1.137 333 R CA 1.504 57.607 56.100 0.004 0.000 0.951 333 R CB -0.862 29.434 30.300 -0.005 0.000 0.851 333 R HN 0.144 nan 8.270 nan 0.000 0.434 334 I N -0.102 120.484 120.570 0.026 0.000 2.286 334 I HA -0.284 3.886 4.170 0.001 0.000 0.248 334 I C 2.530 178.671 176.117 0.039 0.000 1.115 334 I CA 1.003 62.331 61.300 0.046 0.000 1.392 334 I CB -0.246 37.818 38.000 0.106 0.000 1.065 334 I HN 0.185 nan 8.210 nan 0.000 0.418 335 R N 1.627 122.150 120.500 0.038 0.000 2.151 335 R HA -0.212 4.129 4.340 0.001 0.000 0.220 335 R C 2.552 178.861 176.300 0.014 0.000 1.120 335 R CA 2.237 58.353 56.100 0.027 0.000 0.882 335 R CB -0.506 29.808 30.300 0.024 0.000 0.806 335 R HN 0.290 nan 8.270 nan 0.000 0.440 336 R N 0.424 120.931 120.500 0.011 0.000 2.162 336 R HA -0.264 4.077 4.340 0.001 0.000 0.245 336 R C 2.222 178.525 176.300 0.005 0.000 1.129 336 R CA 2.181 58.286 56.100 0.007 0.000 0.940 336 R CB -1.543 28.762 30.300 0.007 0.000 0.875 336 R HN 0.323 nan 8.270 nan 0.000 0.437 337 L N 1.518 122.745 121.223 0.007 0.000 1.933 337 L HA -0.184 4.157 4.340 0.001 0.000 0.220 337 L C 1.324 178.193 176.870 -0.002 0.000 1.078 337 L CA 2.069 56.911 54.840 0.005 0.000 0.773 337 L CB -0.492 41.572 42.059 0.008 0.000 0.890 337 L HN 0.302 nan 8.230 nan 0.000 0.434 338 E N -0.697 119.499 120.200 -0.005 0.000 2.301 338 E HA -0.077 4.274 4.350 0.001 0.000 0.195 338 E C 1.227 177.818 176.600 -0.016 0.000 1.171 338 E CA 0.169 56.559 56.400 -0.017 0.000 1.142 338 E CB -0.003 29.677 29.700 -0.033 0.000 1.218 338 E HN 0.598 nan 8.360 nan 0.000 0.448 339 E N 1.572 121.767 120.200 -0.008 0.000 2.052 339 E HA -0.043 4.307 4.350 0.001 0.000 0.192 339 E C 0.662 177.256 176.600 -0.010 0.000 0.958 339 E CA -0.193 56.202 56.400 -0.008 0.000 0.835 339 E CB 0.216 29.915 29.700 -0.002 0.000 0.811 339 E HN 0.108 nan 8.360 nan 0.000 0.462 340 R N 1.410 121.907 120.500 -0.006 0.000 2.998 340 R HA 0.050 4.391 4.340 0.001 0.000 0.274 340 R C -0.559 175.737 176.300 -0.007 0.000 1.393 340 R CA 0.500 56.597 56.100 -0.005 0.000 0.983 340 R CB -0.530 29.768 30.300 -0.002 0.000 1.111 340 R HN 0.104 nan 8.270 nan 0.000 0.514 341 A N 3.756 126.570 122.820 -0.009 0.000 3.118 341 A HA 0.056 4.377 4.320 0.001 0.000 0.256 341 A C 0.973 178.553 177.584 -0.005 0.000 1.667 341 A CA -0.519 51.512 52.037 -0.010 0.000 1.338 341 A CB 0.106 19.097 19.000 -0.015 0.000 1.127 341 A HN 0.682 nan 8.150 nan 0.000 0.634 342 Q N 0.688 120.486 119.800 -0.003 0.000 1.967 342 Q HA -0.037 4.303 4.340 0.001 0.000 0.196 342 Q C 1.998 177.998 176.000 0.001 0.000 0.978 342 Q CA 1.656 57.458 55.803 -0.001 0.000 0.833 342 Q CB -0.599 28.139 28.738 -0.000 0.000 0.898 342 Q HN 0.693 nan 8.270 nan 0.000 0.446 343 G N 0.576 109.377 108.800 0.001 0.000 2.848 343 G HA2 -0.135 3.826 3.960 0.001 0.000 0.208 343 G HA3 -0.135 3.826 3.960 0.001 0.000 0.208 343 G C 1.337 176.240 174.900 0.005 0.000 1.152 343 G CA 0.047 45.149 45.100 0.003 0.000 0.789 343 G HN 0.031 nan 8.290 nan 0.000 0.531 344 R N -0.970 119.532 120.500 0.004 0.000 2.568 344 R HA 0.324 4.665 4.340 0.001 0.000 0.254 344 R C 1.954 178.257 176.300 0.005 0.000 0.925 344 R CA 0.819 56.922 56.100 0.006 0.000 1.025 344 R CB 0.097 30.400 30.300 0.005 0.000 1.428 344 R HN 0.182 nan 8.270 nan 0.000 0.573 345 A N 1.128 123.949 122.820 0.001 0.000 1.887 345 A HA 0.081 4.401 4.320 0.001 0.000 0.210 345 A C 1.850 179.437 177.584 0.005 0.000 1.221 345 A CA 0.697 52.734 52.037 0.001 0.000 0.635 345 A CB -0.011 18.986 19.000 -0.005 0.000 0.881 345 A HN 0.143 nan 8.150 nan 0.000 0.456 346 K N 0.230 120.633 120.400 0.004 0.000 1.980 346 K HA -0.074 4.247 4.320 0.001 0.000 0.208 346 K C 1.082 177.687 176.600 0.008 0.000 1.043 346 K CA 1.551 57.842 56.287 0.006 0.000 0.938 346 K CB -0.179 32.324 32.500 0.004 0.000 0.724 346 K HN 0.462 nan 8.250 nan 0.000 0.438 347 E N 1.024 121.229 120.200 0.007 0.000 2.321 347 E HA 0.105 4.455 4.350 0.001 0.000 0.189 347 E C -0.673 175.932 176.600 0.009 0.000 1.125 347 E CA -0.461 55.943 56.400 0.007 0.000 1.005 347 E CB 0.344 30.047 29.700 0.006 0.000 1.140 347 E HN 0.241 nan 8.360 nan 0.000 0.457 348 A N 3.160 125.987 122.820 0.011 0.000 2.492 348 A HA 0.188 4.509 4.320 0.001 0.000 0.254 348 A C -1.804 175.787 177.584 0.012 0.000 1.091 348 A CA -1.210 50.836 52.037 0.015 0.000 0.768 348 A CB -0.063 18.950 19.000 0.020 0.000 1.028 348 A HN 0.057 nan 8.150 nan 0.000 0.498 349 P HA 0.199 nan 4.420 nan 0.000 0.274 349 P C -0.047 177.250 177.300 -0.004 0.000 1.256 349 P CA -0.145 62.952 63.100 -0.005 0.000 0.795 349 P CB 0.516 32.205 31.700 -0.019 0.000 1.038 350 T N 1.187 115.738 114.554 -0.005 0.000 2.889 350 T HA 0.526 4.877 4.350 0.001 0.000 0.291 350 T C 0.105 174.786 174.700 -0.033 0.000 0.995 350 T CA -0.048 62.055 62.100 0.006 0.000 1.092 350 T CB -0.088 68.790 68.868 0.016 0.000 0.954 350 T HN 0.464 nan 8.240 nan 0.000 0.506 351 M N 5.785 125.371 119.600 -0.025 0.000 2.378 351 M HA 0.558 5.039 4.480 0.001 0.000 0.289 351 M C -2.815 173.432 176.300 -0.089 0.000 1.136 351 M CA -1.964 53.249 55.300 -0.145 0.000 0.917 351 M CB 2.599 34.983 32.600 -0.360 0.000 1.669 351 M HN 0.204 nan 8.290 nan 0.000 0.461 352 P HA 0.310 nan 4.420 nan 0.000 0.279 352 P C -1.564 175.590 177.300 -0.243 0.000 1.239 352 P CA 0.182 63.240 63.100 -0.069 0.000 0.789 352 P CB 0.283 31.944 31.700 -0.065 0.000 0.933 353 F N 0.740 120.635 119.950 -0.091 0.000 2.467 353 F HA 0.178 4.706 4.527 0.001 0.000 0.336 353 F C 1.891 177.596 175.800 -0.159 0.000 1.123 353 F CA -0.220 57.668 58.000 -0.187 0.000 0.964 353 F CB 1.659 40.561 39.000 -0.163 0.000 1.136 353 F HN 0.271 nan 8.300 nan 0.000 0.447 354 S N 2.416 118.052 115.700 -0.105 0.000 2.469 354 S HA -0.159 4.312 4.470 0.001 0.000 0.238 354 S C 1.456 176.069 174.600 0.022 0.000 0.998 354 S CA 0.588 58.755 58.200 -0.055 0.000 0.957 354 S CB -0.310 62.842 63.200 -0.080 0.000 0.764 354 S HN 0.705 nan 8.310 nan 0.000 0.514 355 W N 2.397 123.717 121.300 0.034 0.000 2.519 355 W HA 0.287 4.947 4.660 0.001 0.000 0.266 355 W C 1.430 177.855 176.519 -0.157 0.000 1.253 355 W CA -0.231 57.079 57.345 -0.059 0.000 1.274 355 W CB -0.703 28.776 29.460 0.030 0.000 1.114 355 W HN 0.494 nan 8.180 nan 0.000 0.596 356 I N -4.561 116.097 120.570 0.146 0.000 3.399 356 I HA 0.310 4.480 4.170 0.001 0.000 0.345 356 I C -0.370 175.856 176.117 0.182 0.000 1.512 356 I CA -0.805 60.556 61.300 0.102 0.000 1.047 356 I CB -1.140 36.973 38.000 0.189 0.000 1.552 356 I HN -0.268 nan 8.210 nan 0.000 0.494 357 F N 0.914 120.925 119.950 0.101 0.000 3.091 357 F HA -0.284 4.243 4.527 0.001 0.000 0.288 357 F C 0.660 176.492 175.800 0.053 0.000 0.907 357 F CA 1.139 59.176 58.000 0.061 0.000 1.028 357 F CB -2.288 36.731 39.000 0.032 0.000 1.022 357 F HN 0.580 nan 8.300 nan 0.000 0.665 358 D N -1.414 119.079 120.400 0.154 0.000 3.059 358 D HA -0.235 4.406 4.640 0.001 0.000 0.220 358 D C 0.780 177.152 176.300 0.120 0.000 1.169 358 D CA 1.215 55.278 54.000 0.105 0.000 0.902 358 D CB -0.525 40.318 40.800 0.071 0.000 1.116 358 D HN 0.566 nan 8.370 nan 0.000 0.417 359 R N 0.183 120.781 120.500 0.164 0.000 2.784 359 R HA 0.269 4.610 4.340 0.001 0.000 0.266 359 R C 0.807 177.200 176.300 0.154 0.000 1.044 359 R CA 0.283 56.467 56.100 0.141 0.000 1.151 359 R CB 0.528 30.917 30.300 0.149 0.000 1.037 359 R HN 0.207 nan 8.270 nan 0.000 0.478 360 Q N 0.828 120.703 119.800 0.125 0.000 2.309 360 Q HA 0.470 4.811 4.340 0.001 0.000 0.264 360 Q C -0.709 175.379 176.000 0.146 0.000 1.008 360 Q CA -0.828 55.055 55.803 0.133 0.000 0.853 360 Q CB 2.414 31.193 28.738 0.068 0.000 1.314 360 Q HN 0.461 nan 8.270 nan 0.000 0.448 361 V N -1.428 118.605 119.914 0.198 0.000 3.102 361 V HA 0.566 4.686 4.120 0.001 0.000 0.312 361 V C -0.807 175.372 176.094 0.143 0.000 1.135 361 V CA -1.282 61.110 62.300 0.152 0.000 1.022 361 V CB 1.935 33.831 31.823 0.122 0.000 1.056 361 V HN 0.636 nan 8.190 nan 0.000 0.436 362 K N 1.824 122.282 120.400 0.096 0.000 2.349 362 K HA 0.437 4.758 4.320 0.001 0.000 0.288 362 K C -0.462 176.189 176.600 0.084 0.000 1.058 362 K CA -0.462 55.869 56.287 0.072 0.000 0.953 362 K CB 0.676 33.207 32.500 0.051 0.000 0.997 362 K HN 0.599 nan 8.250 nan 0.000 0.477 363 L N 0.000 121.270 121.223 0.078 0.000 2.949 363 L HA 0.000 4.341 4.340 0.001 0.000 0.249 363 L CA 0.000 54.891 54.840 0.085 0.000 0.813 363 L CB 0.000 42.099 42.059 0.067 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502