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 1i09_1_B DATA FIRST_RESID 37 DATA SEQUENCE VTTVVATPGQ GPDRPQEVSY TDTKVIGNGS FGVVYQAKLC DSGELVAIKK DATA SEQUENCE VLQDKRFKNR ELQIMRKLDH CNIVRLRYFF YSSGEKKDEV YLNLVLDYVP DATA SEQUENCE ETVYRVARHY SRAKQTLPVI YVKLYMYQLF RSLAYIHSFG ICHRDIKPQN DATA SEQUENCE LLLDPDTAVL KLCDFGSAKQ LVRGEPNVSY ICSRYYRAPE LIFGATDYTS DATA SEQUENCE SIDVWSAGCV LAELLLGQPI FPGDSGVDQL VEIIKVLGTP TREQIREMNX DATA SEQUENCE XXXXFKFPQI KAHPWTKVFR PRTPPEAIAL CSRLLEYTPT ARLTPLEACA DATA SEQUENCE HSFFDELRDP NVKLPNGRDT PALFNFTTQE LSSNPPLATI LIPPHA 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 175.963 176.094 -0.218 0.000 1.182 37 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 37 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 38 T N 3.045 117.367 114.554 -0.387 0.000 2.869 38 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 38 T C 0.242 174.571 174.700 -0.619 0.000 0.987 38 T CA 0.084 61.849 62.100 -0.558 0.000 1.109 38 T CB 1.231 69.596 68.868 -0.838 0.000 0.932 38 T HN 0.615 nan 8.240 nan 0.000 0.518 39 T N 3.023 117.318 114.554 -0.430 0.000 2.809 39 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 39 T C -0.655 173.827 174.700 -0.363 0.000 0.992 39 T CA -0.481 61.405 62.100 -0.357 0.000 0.957 39 T CB 1.378 70.105 68.868 -0.234 0.000 0.942 39 T HN 0.410 nan 8.240 nan 0.000 0.439 40 V N 3.421 123.084 119.914 -0.419 0.000 3.155 40 V HA 0.804 4.923 4.120 -0.000 0.000 0.313 40 V C -1.055 174.809 176.094 -0.383 0.000 1.162 40 V CA -0.781 61.229 62.300 -0.484 0.000 1.048 40 V CB 2.455 33.713 31.823 -0.941 0.000 1.092 40 V HN 0.587 nan 8.190 nan 0.000 0.447 41 V N 4.026 123.744 119.914 -0.328 0.000 2.313 41 V HA 0.889 5.009 4.120 -0.000 0.000 0.278 41 V C 0.092 176.066 176.094 -0.200 0.000 1.017 41 V CA 0.320 62.487 62.300 -0.222 0.000 0.823 41 V CB 0.653 32.395 31.823 -0.136 0.000 1.010 41 V HN 1.300 nan 8.190 nan 0.000 0.443 42 A N 4.485 127.175 122.820 -0.216 0.000 2.340 42 A HA 0.833 5.153 4.320 -0.000 0.000 0.331 42 A C 0.099 177.615 177.584 -0.113 0.000 1.140 42 A CA -0.554 51.413 52.037 -0.117 0.000 0.801 42 A CB 1.512 20.493 19.000 -0.032 0.000 1.234 42 A HN 0.751 nan 8.150 nan 0.000 0.469 43 T N 3.979 118.375 114.554 -0.262 0.000 2.771 43 T HA 0.478 4.827 4.350 -0.000 0.000 0.291 43 T C -2.593 172.083 174.700 -0.040 0.000 0.954 43 T CA -0.745 61.181 62.100 -0.290 0.000 1.045 43 T CB 0.940 69.380 68.868 -0.713 0.000 0.917 43 T HN 0.384 nan 8.240 nan 0.000 0.484 44 P HA 0.134 nan 4.420 nan 0.000 0.268 44 P C 1.173 178.579 177.300 0.176 0.000 1.205 44 P CA -0.063 63.125 63.100 0.146 0.000 0.771 44 P CB 0.495 32.260 31.700 0.109 0.000 0.858 45 G N 1.516 110.374 108.800 0.097 0.000 2.446 45 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 45 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 45 G C 0.856 175.796 174.900 0.066 0.000 1.168 45 G CA 1.147 46.318 45.100 0.118 0.000 0.771 45 G HN 0.727 nan 8.290 nan 0.000 0.551 46 Q N -0.595 119.215 119.800 0.017 0.000 2.177 46 Q HA 0.611 4.951 4.340 -0.000 0.000 0.183 46 Q C 1.146 177.172 176.000 0.043 0.000 1.040 46 Q CA 0.300 56.111 55.803 0.013 0.000 1.089 46 Q CB -0.763 27.968 28.738 -0.012 0.000 1.130 46 Q HN 2.009 nan 8.270 nan 0.000 0.575 47 G N -0.095 108.726 108.800 0.035 0.000 2.914 47 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.254 47 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.254 47 G C -1.863 173.073 174.900 0.060 0.000 1.449 47 G CA -0.067 45.059 45.100 0.044 0.000 0.925 47 G HN 1.044 nan 8.290 nan 0.000 0.555 48 P HA 0.322 nan 4.420 nan 0.000 0.276 48 P C -0.546 176.801 177.300 0.079 0.000 1.244 48 P CA -0.522 62.617 63.100 0.065 0.000 0.801 48 P CB 0.528 32.258 31.700 0.050 0.000 1.006 49 D N 1.404 121.860 120.400 0.093 0.000 2.512 49 D HA -0.045 4.595 4.640 -0.000 0.000 0.283 49 D C 0.512 176.848 176.300 0.060 0.000 1.456 49 D CA 0.957 55.014 54.000 0.095 0.000 1.224 49 D CB -0.694 40.170 40.800 0.107 0.000 1.140 49 D HN 0.168 nan 8.370 nan 0.000 0.553 50 R N 2.369 122.902 120.500 0.055 0.000 2.868 50 R HA 0.278 4.618 4.340 -0.000 0.000 0.289 50 R C -2.545 173.775 176.300 0.032 0.000 1.443 50 R CA -1.847 54.278 56.100 0.041 0.000 1.651 50 R CB 0.419 30.748 30.300 0.047 0.000 1.242 50 R HN 0.147 nan 8.270 nan 0.000 0.621 51 P HA -0.075 nan 4.420 nan 0.000 0.266 51 P C -1.044 176.240 177.300 -0.026 0.000 1.186 51 P CA 0.387 63.473 63.100 -0.024 0.000 0.767 51 P CB 0.615 32.292 31.700 -0.037 0.000 0.820 52 Q N -0.048 119.717 119.800 -0.060 0.000 2.501 52 Q HA 0.503 4.843 4.340 -0.000 0.000 0.288 52 Q C -1.096 174.818 176.000 -0.143 0.000 1.051 52 Q CA -1.103 54.655 55.803 -0.075 0.000 0.788 52 Q CB 1.648 30.363 28.738 -0.039 0.000 1.469 52 Q HN 0.292 nan 8.270 nan 0.000 0.416 53 E N 0.731 120.853 120.200 -0.129 0.000 2.316 53 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 53 E C -0.969 175.511 176.600 -0.200 0.000 1.029 53 E CA -0.356 55.948 56.400 -0.160 0.000 0.871 53 E CB 1.498 31.126 29.700 -0.121 0.000 1.022 53 E HN 0.278 nan 8.360 nan 0.000 0.418 54 V N 2.508 122.269 119.914 -0.255 0.000 2.638 54 V HA 0.327 4.447 4.120 -0.000 0.000 0.306 54 V C -0.450 175.523 176.094 -0.202 0.000 1.052 54 V CA -0.769 61.376 62.300 -0.259 0.000 0.885 54 V CB 2.122 33.689 31.823 -0.426 0.000 0.999 54 V HN 0.573 nan 8.190 nan 0.000 0.424 55 S N 3.878 119.499 115.700 -0.132 0.000 2.502 55 S HA 0.853 5.323 4.470 -0.000 0.000 0.304 55 S C -1.201 173.381 174.600 -0.029 0.000 1.097 55 S CA -0.573 57.531 58.200 -0.160 0.000 1.045 55 S CB 1.373 64.488 63.200 -0.141 0.000 1.019 55 S HN 0.776 nan 8.310 nan 0.000 0.481 56 Y N -0.501 119.762 120.300 -0.062 0.000 2.609 56 Y HA 0.911 5.461 4.550 -0.000 0.000 0.342 56 Y C -0.209 175.673 175.900 -0.030 0.000 1.058 56 Y CA -0.885 57.197 58.100 -0.029 0.000 1.055 56 Y CB 1.185 39.644 38.460 -0.001 0.000 1.292 56 Y HN 0.529 nan 8.280 nan 0.000 0.476 57 T N -0.626 114.082 114.554 0.255 0.000 2.626 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 57 T C -1.635 173.146 174.700 0.135 0.000 1.181 57 T CA -0.113 62.078 62.100 0.151 0.000 1.053 57 T CB 0.581 69.472 68.868 0.039 0.000 1.566 57 T HN 0.826 nan 8.240 nan 0.000 0.486 58 D N 1.232 121.678 120.400 0.076 0.000 2.689 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.237 58 D C -0.503 175.832 176.300 0.058 0.000 1.148 58 D CA 0.937 54.966 54.000 0.049 0.000 0.656 58 D CB -1.610 39.206 40.800 0.026 0.000 1.050 58 D HN 0.445 nan 8.370 nan 0.000 0.426 59 T N 1.002 115.612 114.554 0.093 0.000 2.739 59 T HA 0.341 4.691 4.350 -0.000 0.000 0.298 59 T C 0.738 175.502 174.700 0.107 0.000 0.929 59 T CA -0.442 61.721 62.100 0.105 0.000 1.014 59 T CB 1.035 70.001 68.868 0.164 0.000 0.914 59 T HN 0.288 nan 8.240 nan 0.000 0.509 60 K N 1.447 121.906 120.400 0.098 0.000 2.385 60 K HA 0.705 5.025 4.320 -0.000 0.000 0.248 60 K C -0.978 175.692 176.600 0.116 0.000 0.955 60 K CA -1.009 55.338 56.287 0.101 0.000 0.816 60 K CB 1.352 33.875 32.500 0.039 0.000 1.250 60 K HN 0.150 nan 8.250 nan 0.000 0.434 61 V N 3.098 123.057 119.914 0.075 0.000 2.715 61 V HA 0.112 4.232 4.120 -0.000 0.000 0.299 61 V C 0.789 176.840 176.094 -0.073 0.000 1.054 61 V CA -0.207 62.045 62.300 -0.079 0.000 1.077 61 V CB 0.532 32.281 31.823 -0.123 0.000 0.972 61 V HN 0.857 nan 8.190 nan 0.000 0.484 62 I N 1.248 121.752 120.570 -0.110 0.000 3.491 62 I HA 0.804 4.974 4.170 -0.000 0.000 0.332 62 I C 0.321 176.406 176.117 -0.053 0.000 1.565 62 I CA -0.167 61.108 61.300 -0.042 0.000 1.050 62 I CB 0.539 38.547 38.000 0.014 0.000 1.348 62 I HN 0.773 nan 8.210 nan 0.000 0.506 63 G N 1.306 110.046 108.800 -0.100 0.000 2.335 63 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.592 63 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.592 63 G C -2.025 172.797 174.900 -0.130 0.000 1.442 63 G CA -0.933 44.114 45.100 -0.087 0.000 0.976 63 G HN 0.265 nan 8.290 nan 0.000 0.652 64 N N 0.551 119.195 118.700 -0.095 0.000 2.504 64 N HA 0.538 5.278 4.740 -0.000 0.000 0.280 64 N C 0.627 176.101 175.510 -0.060 0.000 1.052 64 N CA -0.067 52.926 53.050 -0.095 0.000 0.887 64 N CB 2.127 40.563 38.487 -0.085 0.000 1.323 64 N HN 0.903 nan 8.380 nan 0.000 0.509 65 G N 0.491 109.267 108.800 -0.040 0.000 2.489 65 G HA2 0.113 4.073 3.960 -0.000 0.000 0.271 65 G HA3 0.113 4.073 3.960 -0.000 0.000 0.271 65 G C 0.691 175.574 174.900 -0.028 0.000 1.427 65 G CA -0.146 44.952 45.100 -0.004 0.000 1.057 65 G HN 0.424 nan 8.290 nan 0.000 0.532 66 S N -1.163 114.508 115.700 -0.048 0.000 2.456 66 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 66 S C 1.811 176.220 174.600 -0.318 0.000 1.035 66 S CA 0.447 58.511 58.200 -0.227 0.000 0.940 66 S CB -0.104 62.869 63.200 -0.379 0.000 0.799 66 S HN 0.403 nan 8.310 nan 0.000 0.508 67 F N 1.899 121.855 119.950 0.009 0.000 2.262 67 F HA 0.402 4.929 4.527 -0.000 0.000 0.292 67 F C 1.600 177.427 175.800 0.044 0.000 1.081 67 F CA 0.566 58.585 58.000 0.032 0.000 1.355 67 F CB -0.077 38.941 39.000 0.030 0.000 1.069 67 F HN 0.317 nan 8.300 nan 0.000 0.506 68 G N -0.845 108.069 108.800 0.189 0.000 2.606 68 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 68 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 68 G C -1.835 173.061 174.900 -0.006 0.000 1.360 68 G CA -0.640 44.509 45.100 0.081 0.000 0.783 68 G HN -0.186 nan 8.290 nan 0.000 0.484 69 V N -0.739 119.127 119.914 -0.081 0.000 2.973 69 V HA 0.649 4.769 4.120 -0.000 0.000 0.314 69 V C -0.154 175.775 176.094 -0.275 0.000 1.066 69 V CA -0.530 61.635 62.300 -0.224 0.000 1.021 69 V CB 1.790 33.394 31.823 -0.366 0.000 1.076 69 V HN 0.540 nan 8.190 nan 0.000 0.462 70 V N 2.910 122.591 119.914 -0.389 0.000 2.409 70 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 70 V C -1.009 174.865 176.094 -0.367 0.000 1.017 70 V CA -0.692 61.458 62.300 -0.250 0.000 0.841 70 V CB 1.086 32.849 31.823 -0.100 0.000 1.003 70 V HN 0.702 nan 8.190 nan 0.000 0.426 71 Y N 2.784 123.056 120.300 -0.046 0.000 2.392 71 Y HA 0.638 5.188 4.550 -0.000 0.000 0.323 71 Y C 0.481 176.339 175.900 -0.070 0.000 1.291 71 Y CA -0.680 57.387 58.100 -0.054 0.000 1.345 71 Y CB 1.028 39.447 38.460 -0.067 0.000 1.320 71 Y HN 0.689 nan 8.280 nan 0.000 0.518 72 Q N 1.114 120.949 119.800 0.058 0.000 2.387 72 Q HA 0.909 5.249 4.340 -0.000 0.000 0.273 72 Q C -1.683 174.263 176.000 -0.091 0.000 1.089 72 Q CA -0.885 54.871 55.803 -0.078 0.000 0.824 72 Q CB 2.498 31.091 28.738 -0.242 0.000 1.367 72 Q HN 0.830 nan 8.270 nan 0.000 0.443 73 A N 1.645 124.383 122.820 -0.136 0.000 2.536 73 A HA 0.685 5.005 4.320 -0.000 0.000 0.293 73 A C -1.827 175.725 177.584 -0.053 0.000 1.119 73 A CA -0.876 51.106 52.037 -0.091 0.000 0.654 73 A CB 1.733 20.618 19.000 -0.192 0.000 1.291 73 A HN 0.648 nan 8.150 nan 0.000 0.439 74 K N 1.476 121.892 120.400 0.026 0.000 2.535 74 K HA 0.534 4.854 4.320 -0.000 0.000 0.253 74 K C -1.193 175.470 176.600 0.104 0.000 0.953 74 K CA -0.506 55.808 56.287 0.046 0.000 0.863 74 K CB 0.689 33.207 32.500 0.031 0.000 1.111 74 K HN 0.681 nan 8.250 nan 0.000 0.431 75 L N 4.525 125.810 121.223 0.104 0.000 2.559 75 L HA -0.089 4.251 4.340 -0.000 0.000 0.274 75 L C 1.620 178.540 176.870 0.083 0.000 1.205 75 L CA -0.581 54.333 54.840 0.123 0.000 0.907 75 L CB 0.168 42.299 42.059 0.120 0.000 1.153 75 L HN 0.882 nan 8.230 nan 0.000 0.490 76 C N 1.656 120.996 119.300 0.068 0.000 2.393 76 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 76 C C 2.224 177.229 174.990 0.025 0.000 1.215 76 C CA 1.220 60.257 59.018 0.031 0.000 1.743 76 C CB -0.928 26.811 27.740 -0.000 0.000 2.044 76 C HN 1.065 nan 8.230 nan 0.000 0.464 77 D N 1.788 122.202 120.400 0.023 0.000 2.087 77 D HA -0.128 4.512 4.640 -0.000 0.000 0.210 77 D C 2.011 178.329 176.300 0.031 0.000 0.973 77 D CA 2.161 56.173 54.000 0.021 0.000 0.882 77 D CB -1.320 39.490 40.800 0.018 0.000 1.019 77 D HN 0.506 nan 8.370 nan 0.000 0.450 78 S N -0.688 115.038 115.700 0.043 0.000 2.441 78 S HA -0.062 4.408 4.470 -0.000 0.000 0.242 78 S C 2.106 176.731 174.600 0.042 0.000 1.018 78 S CA 1.769 59.996 58.200 0.045 0.000 0.988 78 S CB -1.344 61.892 63.200 0.059 0.000 0.778 78 S HN 1.051 nan 8.310 nan 0.000 0.498 79 G N 0.763 109.590 108.800 0.044 0.000 2.168 79 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.263 79 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.263 79 G C -0.104 174.821 174.900 0.042 0.000 0.977 79 G CA 0.534 45.657 45.100 0.039 0.000 0.659 79 G HN 0.696 nan 8.290 nan 0.000 0.533 80 E N -0.615 119.616 120.200 0.053 0.000 2.410 80 E HA 0.520 4.870 4.350 -0.000 0.000 0.255 80 E C 0.566 177.198 176.600 0.053 0.000 1.194 80 E CA -0.283 56.151 56.400 0.056 0.000 0.955 80 E CB 0.653 30.392 29.700 0.065 0.000 0.988 80 E HN 0.322 nan 8.360 nan 0.000 0.461 81 L N 1.767 123.026 121.223 0.059 0.000 2.295 81 L HA 0.437 4.777 4.340 -0.000 0.000 0.285 81 L C -0.306 176.617 176.870 0.090 0.000 1.035 81 L CA -0.834 54.024 54.840 0.031 0.000 0.806 81 L CB 1.176 43.233 42.059 -0.004 0.000 1.214 81 L HN 0.322 nan 8.230 nan 0.000 0.426 82 V N 0.141 120.082 119.914 0.046 0.000 3.040 82 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 82 V C -0.419 175.709 176.094 0.058 0.000 1.115 82 V CA -0.760 61.590 62.300 0.083 0.000 0.998 82 V CB 1.834 33.696 31.823 0.065 0.000 1.042 82 V HN 0.782 nan 8.190 nan 0.000 0.433 83 A N 3.220 126.104 122.820 0.106 0.000 2.337 83 A HA 0.911 5.231 4.320 -0.000 0.000 0.329 83 A C -0.586 177.021 177.584 0.038 0.000 1.146 83 A CA -0.756 51.342 52.037 0.101 0.000 0.800 83 A CB 0.851 19.955 19.000 0.174 0.000 1.220 83 A HN 0.920 nan 8.150 nan 0.000 0.472 84 I N 2.024 122.615 120.570 0.036 0.000 2.382 84 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 84 I C 0.021 176.184 176.117 0.076 0.000 1.002 84 I CA -0.377 60.931 61.300 0.015 0.000 1.135 84 I CB 1.762 39.734 38.000 -0.046 0.000 1.288 84 I HN 0.682 nan 8.210 nan 0.000 0.448 85 K N 7.549 127.955 120.400 0.010 0.000 2.292 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 85 K C -0.582 176.010 176.600 -0.013 0.000 1.062 85 K CA -0.624 55.669 56.287 0.010 0.000 0.916 85 K CB 0.927 33.423 32.500 -0.006 0.000 1.166 85 K HN 0.478 nan 8.250 nan 0.000 0.458 86 K N 4.712 125.130 120.400 0.030 0.000 2.263 86 K HA 0.217 4.537 4.320 -0.000 0.000 0.272 86 K C -0.727 175.875 176.600 0.003 0.000 1.033 86 K CA -0.723 55.554 56.287 -0.016 0.000 0.884 86 K CB 1.090 33.585 32.500 -0.009 0.000 1.107 86 K HN 0.451 nan 8.250 nan 0.000 0.460 87 V N 2.192 122.165 119.914 0.098 0.000 2.960 87 V HA 0.504 4.624 4.120 -0.000 0.000 0.315 87 V C -0.616 175.766 176.094 0.479 0.000 1.087 87 V CA -1.257 61.177 62.300 0.222 0.000 0.982 87 V CB 1.636 33.548 31.823 0.148 0.000 1.039 87 V HN 0.806 nan 8.190 nan 0.000 0.437 88 L N 2.794 124.330 121.223 0.522 0.000 2.360 88 L HA 0.512 4.852 4.340 -0.000 0.000 0.276 88 L C -0.241 176.739 176.870 0.182 0.000 1.121 88 L CA 0.144 55.194 54.840 0.351 0.000 0.845 88 L CB 1.042 43.230 42.059 0.215 0.000 1.143 88 L HN 1.007 nan 8.230 nan 0.000 0.452 89 Q N 4.369 124.241 119.800 0.120 0.000 2.321 89 Q HA 0.219 4.559 4.340 -0.000 0.000 0.270 89 Q C -1.056 174.985 176.000 0.067 0.000 1.032 89 Q CA -0.513 55.364 55.803 0.123 0.000 0.784 89 Q CB 1.638 30.504 28.738 0.214 0.000 1.264 89 Q HN 0.559 nan 8.270 nan 0.000 0.448 90 D N 3.546 123.976 120.400 0.050 0.000 2.336 90 D HA 0.157 4.796 4.640 -0.000 0.000 0.249 90 D C 0.677 176.984 176.300 0.011 0.000 1.213 90 D CA 0.532 54.543 54.000 0.019 0.000 0.870 90 D CB 1.130 41.942 40.800 0.020 0.000 1.076 90 D HN 0.777 nan 8.370 nan 0.000 0.483 91 K N 3.787 124.176 120.400 -0.019 0.000 2.163 91 K HA -0.322 3.998 4.320 -0.000 0.000 0.210 91 K C 2.259 178.841 176.600 -0.031 0.000 1.048 91 K CA 2.653 58.909 56.287 -0.052 0.000 0.928 91 K CB -1.237 31.222 32.500 -0.068 0.000 0.716 91 K HN 0.675 nan 8.250 nan 0.000 0.459 92 R N -0.887 119.604 120.500 -0.015 0.000 2.070 92 R HA 0.344 4.684 4.340 -0.000 0.000 0.227 92 R C 2.232 178.533 176.300 0.002 0.000 1.147 92 R CA 1.711 57.806 56.100 -0.007 0.000 0.924 92 R CB -1.665 28.633 30.300 -0.003 0.000 0.827 92 R HN 1.136 nan 8.270 nan 0.000 0.431 93 F N 1.129 121.085 119.950 0.010 0.000 2.539 93 F HA 0.558 5.085 4.527 -0.000 0.000 0.340 93 F C 0.780 176.592 175.800 0.019 0.000 1.185 93 F CA -0.076 57.933 58.000 0.015 0.000 1.333 93 F CB 0.037 39.049 39.000 0.021 0.000 1.152 93 F HN 0.440 nan 8.300 nan 0.000 0.602 94 K N 2.132 122.541 120.400 0.014 0.000 2.213 94 K HA 0.233 4.553 4.320 -0.000 0.000 0.270 94 K C -0.090 176.513 176.600 0.005 0.000 1.002 94 K CA -0.670 55.627 56.287 0.015 0.000 0.868 94 K CB 0.905 33.408 32.500 0.005 0.000 1.093 94 K HN 0.789 nan 8.250 nan 0.000 0.454 95 N N 3.990 122.695 118.700 0.009 0.000 2.416 95 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 95 N C 0.624 176.097 175.510 -0.063 0.000 1.195 95 N CA 0.401 53.437 53.050 -0.022 0.000 0.943 95 N CB 0.495 38.972 38.487 -0.017 0.000 1.115 95 N HN 0.562 nan 8.380 nan 0.000 0.481 96 R N 2.872 123.334 120.500 -0.063 0.000 2.091 96 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 96 R C 1.508 177.751 176.300 -0.096 0.000 1.136 96 R CA 1.561 57.618 56.100 -0.072 0.000 0.959 96 R CB -0.046 30.218 30.300 -0.061 0.000 0.856 96 R HN 0.740 nan 8.270 nan 0.000 0.437 97 E N 0.362 120.497 120.200 -0.109 0.000 2.038 97 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 97 E C 2.058 178.563 176.600 -0.158 0.000 1.000 97 E CA 1.367 57.701 56.400 -0.111 0.000 0.803 97 E CB -0.151 29.479 29.700 -0.117 0.000 0.750 97 E HN 0.163 nan 8.360 nan 0.000 0.448 98 L N 1.504 122.614 121.223 -0.188 0.000 2.012 98 L HA -0.261 4.078 4.340 -0.000 0.000 0.210 98 L C 2.523 179.226 176.870 -0.279 0.000 1.073 98 L CA 2.337 57.002 54.840 -0.292 0.000 0.748 98 L CB -0.894 40.949 42.059 -0.360 0.000 0.891 98 L HN 0.289 nan 8.230 nan 0.000 0.431 99 Q N -0.372 119.308 119.800 -0.200 0.000 2.029 99 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 99 Q C 2.199 178.096 176.000 -0.171 0.000 0.999 99 Q CA 3.035 58.742 55.803 -0.160 0.000 0.857 99 Q CB -0.335 28.341 28.738 -0.104 0.000 0.926 99 Q HN 0.705 nan 8.270 nan 0.000 0.415 100 I N -0.037 120.428 120.570 -0.175 0.000 2.617 100 I HA -0.219 3.951 4.170 -0.000 0.000 0.256 100 I C 2.387 178.317 176.117 -0.311 0.000 1.167 100 I CA 0.269 61.442 61.300 -0.211 0.000 1.469 100 I CB -0.186 37.718 38.000 -0.161 0.000 1.098 100 I HN 0.344 nan 8.210 nan 0.000 0.436 101 M N 0.344 119.744 119.600 -0.333 0.000 2.080 101 M HA -0.186 4.293 4.480 -0.000 0.000 0.260 101 M C 2.385 178.518 176.300 -0.280 0.000 1.068 101 M CA 1.690 56.764 55.300 -0.377 0.000 1.109 101 M CB -0.997 31.420 32.600 -0.305 0.000 1.342 101 M HN 0.206 nan 8.290 nan 0.000 0.405 102 R N 1.052 121.407 120.500 -0.241 0.000 2.154 102 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 102 R C 1.667 177.884 176.300 -0.139 0.000 1.155 102 R CA 1.435 57.431 56.100 -0.172 0.000 0.979 102 R CB -0.636 29.561 30.300 -0.173 0.000 0.869 102 R HN 0.559 nan 8.270 nan 0.000 0.452 103 K N -0.288 120.001 120.400 -0.184 0.000 2.493 103 K HA 0.154 4.474 4.320 -0.000 0.000 0.207 103 K C -0.441 176.003 176.600 -0.260 0.000 1.033 103 K CA -0.167 56.007 56.287 -0.189 0.000 1.161 103 K CB 0.394 32.772 32.500 -0.203 0.000 0.873 103 K HN -0.152 nan 8.250 nan 0.000 0.491 104 L N 1.623 122.721 121.223 -0.208 0.000 2.329 104 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 104 L C -1.333 175.506 176.870 -0.052 0.000 1.014 104 L CA -0.210 54.560 54.840 -0.117 0.000 0.814 104 L CB 1.696 43.625 42.059 -0.217 0.000 1.257 104 L HN 0.244 nan 8.230 nan 0.000 0.424 105 D N 1.840 122.248 120.400 0.013 0.000 2.351 105 D HA 0.232 4.872 4.640 -0.000 0.000 0.235 105 D C -1.466 174.674 176.300 -0.267 0.000 1.331 105 D CA -0.165 53.781 54.000 -0.091 0.000 0.959 105 D CB 0.318 41.104 40.800 -0.023 0.000 1.432 105 D HN 0.444 nan 8.370 nan 0.000 0.544 106 H N 2.448 121.244 119.070 -0.457 0.000 2.865 106 H HA 0.198 4.754 4.556 -0.000 0.000 0.362 106 H C 1.420 176.564 175.328 -0.306 0.000 1.114 106 H CA -0.522 55.196 56.048 -0.551 0.000 1.208 106 H CB 1.671 30.862 29.762 -0.952 0.000 1.727 106 H HN 0.523 nan 8.280 nan 0.000 0.534 107 C N 2.210 121.231 119.300 -0.466 0.000 2.409 107 C HA -0.027 4.433 4.460 -0.000 0.000 0.284 107 C C 1.159 176.096 174.990 -0.087 0.000 1.354 107 C CA 0.781 59.648 59.018 -0.251 0.000 1.787 107 C CB -1.408 26.151 27.740 -0.302 0.000 1.900 107 C HN 0.670 nan 8.230 nan 0.000 0.520 108 N N 0.447 119.228 118.700 0.135 0.000 2.320 108 N HA 0.476 5.216 4.740 -0.000 0.000 0.237 108 N C -0.589 174.951 175.510 0.050 0.000 1.129 108 N CA -0.089 53.024 53.050 0.106 0.000 0.854 108 N CB 0.196 38.753 38.487 0.117 0.000 1.083 108 N HN 0.586 nan 8.380 nan 0.000 0.504 109 I N 0.293 120.887 120.570 0.040 0.000 2.619 109 I HA 0.169 4.338 4.170 -0.000 0.000 0.292 109 I C -0.319 175.808 176.117 0.017 0.000 1.100 109 I CA -1.128 60.203 61.300 0.051 0.000 1.043 109 I CB 2.500 40.535 38.000 0.058 0.000 1.239 109 I HN -0.230 nan 8.210 nan 0.000 0.420 110 V N 6.685 126.630 119.914 0.052 0.000 2.540 110 V HA 0.093 4.213 4.120 -0.000 0.000 0.297 110 V C 0.459 176.539 176.094 -0.023 0.000 1.024 110 V CA 0.229 62.537 62.300 0.014 0.000 1.105 110 V CB 0.725 32.572 31.823 0.040 0.000 0.938 110 V HN 0.804 nan 8.190 nan 0.000 0.482 111 R N 5.273 125.745 120.500 -0.047 0.000 2.390 111 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 111 R C -0.632 175.624 176.300 -0.074 0.000 1.070 111 R CA -0.789 55.266 56.100 -0.075 0.000 1.014 111 R CB 1.006 31.259 30.300 -0.079 0.000 1.007 111 R HN 0.747 nan 8.270 nan 0.000 0.466 112 L N 5.939 127.105 121.223 -0.095 0.000 2.283 112 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 112 L C 0.816 177.621 176.870 -0.109 0.000 1.073 112 L CA 0.149 54.942 54.840 -0.077 0.000 0.822 112 L CB 0.795 42.802 42.059 -0.087 0.000 1.186 112 L HN 0.708 nan 8.230 nan 0.000 0.436 113 R N 4.065 124.481 120.500 -0.140 0.000 2.062 113 R HA 0.106 4.446 4.340 -0.000 0.000 0.226 113 R C -0.356 175.524 176.300 -0.699 0.000 1.125 113 R CA 1.091 56.953 56.100 -0.397 0.000 0.966 113 R CB -0.298 29.819 30.300 -0.306 0.000 0.861 113 R HN 0.580 nan 8.270 nan 0.000 0.433 114 Y N -1.232 119.138 120.300 0.116 0.000 2.840 114 Y HA 0.449 4.999 4.550 -0.000 0.000 0.324 114 Y C -0.695 175.340 175.900 0.225 0.000 1.378 114 Y CA -1.853 56.334 58.100 0.144 0.000 1.077 114 Y CB 1.318 39.854 38.460 0.127 0.000 1.361 114 Y HN -0.008 nan 8.280 nan 0.000 0.459 115 F N 0.154 120.225 119.950 0.201 0.000 2.703 115 F HA 0.798 5.325 4.527 -0.000 0.000 0.308 115 F C -1.936 173.883 175.800 0.032 0.000 1.126 115 F CA -1.666 56.295 58.000 -0.065 0.000 0.959 115 F CB 1.633 40.552 39.000 -0.135 0.000 1.297 115 F HN 0.408 nan 8.300 nan 0.000 0.441 116 F N -0.381 119.510 119.950 -0.099 0.000 2.807 116 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 116 F C -2.457 173.177 175.800 -0.276 0.000 1.162 116 F CA -2.055 55.826 58.000 -0.198 0.000 0.910 116 F CB 0.777 39.730 39.000 -0.079 0.000 1.314 116 F HN 0.557 nan 8.300 nan 0.000 0.454 117 Y N 1.024 121.579 120.300 0.424 0.000 2.457 117 Y HA 0.757 5.307 4.550 -0.000 0.000 0.333 117 Y C 0.275 176.398 175.900 0.372 0.000 1.119 117 Y CA -0.464 57.824 58.100 0.314 0.000 1.143 117 Y CB 2.164 40.746 38.460 0.203 0.000 1.230 117 Y HN 0.868 nan 8.280 nan 0.000 0.469 118 S N -0.646 115.329 115.700 0.459 0.000 2.607 118 S HA 0.541 5.011 4.470 -0.000 0.000 0.273 118 S C -1.067 173.713 174.600 0.300 0.000 1.148 118 S CA -1.141 57.274 58.200 0.358 0.000 0.833 118 S CB 1.420 64.851 63.200 0.384 0.000 1.130 118 S HN 0.437 nan 8.310 nan 0.000 0.470 119 S N 1.412 117.242 115.700 0.217 0.000 2.498 119 S HA 0.488 4.958 4.470 -0.000 0.000 0.281 119 S C 0.908 175.636 174.600 0.215 0.000 1.265 119 S CA -0.062 58.233 58.200 0.158 0.000 1.071 119 S CB -0.205 63.059 63.200 0.106 0.000 0.894 119 S HN 0.982 nan 8.310 nan 0.000 0.491 120 G N 2.104 110.954 108.800 0.082 0.000 2.667 120 G HA2 0.395 4.355 3.960 -0.000 0.000 0.250 120 G HA3 0.395 4.355 3.960 -0.000 0.000 0.250 120 G C 0.982 175.979 174.900 0.162 0.000 1.212 120 G CA -0.015 45.118 45.100 0.055 0.000 0.874 120 G HN 0.833 nan 8.290 nan 0.000 0.561 121 E N -0.650 119.701 120.200 0.251 0.000 2.267 121 E HA 0.132 4.482 4.350 -0.000 0.000 0.197 121 E C 1.521 178.173 176.600 0.086 0.000 0.998 121 E CA 2.109 58.607 56.400 0.163 0.000 0.830 121 E CB -0.793 29.011 29.700 0.174 0.000 0.751 121 E HN 1.026 nan 8.360 nan 0.000 0.491 122 K N -0.817 119.612 120.400 0.049 0.000 2.502 122 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 122 K C 1.787 178.392 176.600 0.009 0.000 1.043 122 K CA 0.513 56.813 56.287 0.022 0.000 0.999 122 K CB -0.253 32.249 32.500 0.004 0.000 1.343 122 K HN 0.494 nan 8.250 nan 0.000 0.513 123 K N -0.431 119.971 120.400 0.003 0.000 2.020 123 K HA 0.114 4.433 4.320 -0.000 0.000 0.206 123 K C 2.077 178.670 176.600 -0.012 0.000 1.038 123 K CA 1.970 58.258 56.287 0.001 0.000 0.947 123 K CB -1.206 31.295 32.500 0.002 0.000 0.744 123 K HN 0.995 nan 8.250 nan 0.000 0.442 124 D N 2.006 122.395 120.400 -0.019 0.000 2.352 124 D HA 0.191 4.831 4.640 -0.000 0.000 0.236 124 D C 0.402 176.671 176.300 -0.051 0.000 1.148 124 D CA 0.358 54.342 54.000 -0.028 0.000 0.844 124 D CB -0.572 40.215 40.800 -0.021 0.000 0.933 124 D HN 0.793 nan 8.370 nan 0.000 0.507 125 E N -0.683 119.471 120.200 -0.076 0.000 2.156 125 E HA 0.487 4.837 4.350 -0.000 0.000 0.279 125 E C -0.227 176.240 176.600 -0.222 0.000 0.965 125 E CA -0.838 55.466 56.400 -0.159 0.000 0.789 125 E CB 2.155 31.737 29.700 -0.197 0.000 1.098 125 E HN 0.261 nan 8.360 nan 0.000 0.397 126 V N 1.113 120.884 119.914 -0.238 0.000 2.876 126 V HA 0.576 4.695 4.120 -0.000 0.000 0.312 126 V C -1.436 174.555 176.094 -0.172 0.000 1.085 126 V CA -0.831 61.380 62.300 -0.149 0.000 0.945 126 V CB 0.914 32.746 31.823 0.015 0.000 1.017 126 V HN 0.745 nan 8.190 nan 0.000 0.428 127 Y N 3.112 123.523 120.300 0.186 0.000 2.496 127 Y HA 0.777 5.327 4.550 -0.000 0.000 0.331 127 Y C -0.160 175.847 175.900 0.178 0.000 1.140 127 Y CA -0.973 57.225 58.100 0.162 0.000 1.166 127 Y CB 2.096 40.626 38.460 0.117 0.000 1.249 127 Y HN 0.768 nan 8.280 nan 0.000 0.479 128 L N 3.175 124.550 121.223 0.253 0.000 2.296 128 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 128 L C -1.120 175.658 176.870 -0.154 0.000 1.023 128 L CA -0.527 54.276 54.840 -0.061 0.000 0.812 128 L CB 0.753 42.802 42.059 -0.016 0.000 1.223 128 L HN 0.570 nan 8.230 nan 0.000 0.421 129 N N 5.702 124.155 118.700 -0.412 0.000 2.424 129 N HA 0.362 5.102 4.740 -0.000 0.000 0.271 129 N C -1.378 173.861 175.510 -0.452 0.000 0.985 129 N CA -0.539 52.164 53.050 -0.579 0.000 0.921 129 N CB 1.896 39.533 38.487 -1.417 0.000 1.149 129 N HN 0.386 nan 8.380 nan 0.000 0.492 130 L N 2.887 123.966 121.223 -0.240 0.000 2.264 130 L HA 0.282 4.621 4.340 -0.000 0.000 0.287 130 L C -0.044 176.782 176.870 -0.075 0.000 1.039 130 L CA -0.565 54.205 54.840 -0.117 0.000 0.829 130 L CB 1.436 43.445 42.059 -0.083 0.000 1.211 130 L HN 0.248 nan 8.230 nan 0.000 0.427 131 V N 6.010 125.919 119.914 -0.009 0.000 2.356 131 V HA 0.309 4.428 4.120 -0.000 0.000 0.258 131 V C 0.368 176.492 176.094 0.049 0.000 1.065 131 V CA -0.184 62.150 62.300 0.056 0.000 0.935 131 V CB 0.401 32.357 31.823 0.221 0.000 1.061 131 V HN 0.504 nan 8.190 nan 0.000 0.484 132 L N 3.153 124.395 121.223 0.030 0.000 2.331 132 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 132 L C 0.263 177.160 176.870 0.045 0.000 1.015 132 L CA -0.951 53.903 54.840 0.022 0.000 0.807 132 L CB 1.007 43.079 42.059 0.021 0.000 1.293 132 L HN 0.336 nan 8.230 nan 0.000 0.451 133 D N -0.214 120.203 120.400 0.028 0.000 2.399 133 D HA 0.044 4.684 4.640 -0.000 0.000 0.241 133 D C -0.957 175.396 176.300 0.088 0.000 1.133 133 D CA 0.293 54.321 54.000 0.047 0.000 0.890 133 D CB 0.702 41.506 40.800 0.006 0.000 1.201 133 D HN 0.247 nan 8.370 nan 0.000 0.432 134 Y N 1.259 121.556 120.300 -0.007 0.000 2.323 134 Y HA 0.432 4.982 4.550 -0.000 0.000 0.331 134 Y C -0.939 174.955 175.900 -0.010 0.000 1.092 134 Y CA -0.535 57.561 58.100 -0.006 0.000 1.150 134 Y CB 0.957 39.416 38.460 -0.001 0.000 1.200 134 Y HN 0.046 nan 8.280 nan 0.000 0.472 135 V N 9.241 128.646 119.914 -0.848 0.000 2.532 135 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 135 V C -1.720 173.869 176.094 -0.841 0.000 1.036 135 V CA -1.371 60.545 62.300 -0.639 0.000 0.876 135 V CB 1.562 33.199 31.823 -0.310 0.000 1.012 135 V HN 0.796 nan 8.190 nan 0.000 0.432 136 P HA -0.122 nan 4.420 nan 0.000 0.208 136 P C 0.367 177.566 177.300 -0.168 0.000 1.189 136 P CA 1.330 64.240 63.100 -0.316 0.000 0.931 136 P CB 0.444 32.105 31.700 -0.064 0.000 0.783 137 E N -0.023 120.105 120.200 -0.120 0.000 2.376 137 E HA 0.304 4.653 4.350 -0.000 0.000 0.254 137 E C 0.493 177.028 176.600 -0.108 0.000 1.213 137 E CA 0.262 56.617 56.400 -0.075 0.000 0.945 137 E CB 0.325 29.995 29.700 -0.049 0.000 1.057 137 E HN 0.352 nan 8.360 nan 0.000 0.479 138 T N -4.077 110.436 114.554 -0.069 0.000 2.868 138 T HA 0.265 4.615 4.350 -0.000 0.000 0.306 138 T C 0.880 175.546 174.700 -0.058 0.000 1.224 138 T CA -0.781 61.274 62.100 -0.074 0.000 1.012 138 T CB 0.835 69.699 68.868 -0.007 0.000 1.221 138 T HN 0.012 nan 8.240 nan 0.000 0.499 139 V N 1.021 120.884 119.914 -0.085 0.000 2.469 139 V HA -0.118 4.001 4.120 -0.000 0.000 0.251 139 V C 2.012 178.124 176.094 0.029 0.000 1.064 139 V CA 2.052 64.330 62.300 -0.036 0.000 1.066 139 V CB -1.292 30.507 31.823 -0.040 0.000 0.667 139 V HN 0.882 nan 8.190 nan 0.000 0.461 140 Y N 1.375 121.641 120.300 -0.055 0.000 2.070 140 Y HA -0.239 4.311 4.550 -0.000 0.000 0.279 140 Y C 2.769 178.639 175.900 -0.051 0.000 1.134 140 Y CA 1.877 59.956 58.100 -0.034 0.000 1.113 140 Y CB -0.398 38.037 38.460 -0.042 0.000 0.981 140 Y HN 0.030 nan 8.280 nan 0.000 0.487 141 R N -0.413 120.015 120.500 -0.120 0.000 2.119 141 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 141 R C 2.182 178.274 176.300 -0.347 0.000 1.146 141 R CA 1.888 57.820 56.100 -0.280 0.000 0.962 141 R CB -0.882 29.374 30.300 -0.073 0.000 0.863 141 R HN 0.331 nan 8.270 nan 0.000 0.442 142 V N 0.746 120.597 119.914 -0.105 0.000 2.244 142 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 142 V C 2.468 178.617 176.094 0.092 0.000 1.042 142 V CA 1.976 64.317 62.300 0.067 0.000 1.006 142 V CB -0.795 31.099 31.823 0.118 0.000 0.641 142 V HN 0.430 nan 8.190 nan 0.000 0.446 143 A N -0.262 122.554 122.820 -0.006 0.000 1.986 143 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 143 A C 2.385 179.943 177.584 -0.044 0.000 1.171 143 A CA 2.266 54.302 52.037 -0.001 0.000 0.640 143 A CB -0.645 18.340 19.000 -0.026 0.000 0.811 143 A HN 0.501 nan 8.150 nan 0.000 0.451 144 R N -1.441 118.907 120.500 -0.254 0.000 2.092 144 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 144 R C 1.962 178.184 176.300 -0.129 0.000 1.119 144 R CA 1.677 57.599 56.100 -0.295 0.000 0.970 144 R CB -0.351 29.604 30.300 -0.575 0.000 0.864 144 R HN 0.798 nan 8.270 nan 0.000 0.440 145 H N -1.703 117.349 119.070 -0.029 0.000 2.299 145 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 145 H C 1.666 176.963 175.328 -0.052 0.000 1.078 145 H CA 1.822 57.840 56.048 -0.050 0.000 1.323 145 H CB -0.066 29.647 29.762 -0.083 0.000 1.381 145 H HN 0.197 nan 8.280 nan 0.000 0.498 146 Y N 0.076 120.430 120.300 0.089 0.000 2.256 146 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 146 Y C 2.954 178.871 175.900 0.027 0.000 1.155 146 Y CA 1.333 59.462 58.100 0.048 0.000 1.203 146 Y CB -0.320 38.163 38.460 0.037 0.000 0.980 146 Y HN 0.141 nan 8.280 nan 0.000 0.530 147 S N -0.380 115.414 115.700 0.156 0.000 2.335 147 S HA -0.156 4.314 4.470 -0.000 0.000 0.217 147 S C 2.301 176.930 174.600 0.047 0.000 1.032 147 S CA 0.756 59.002 58.200 0.077 0.000 0.985 147 S CB -0.158 63.061 63.200 0.033 0.000 0.896 147 S HN 0.276 nan 8.310 nan 0.000 0.445 148 R N 0.805 121.326 120.500 0.035 0.000 2.170 148 R HA -0.046 4.294 4.340 -0.000 0.000 0.242 148 R C 1.543 177.857 176.300 0.023 0.000 1.145 148 R CA 1.238 57.356 56.100 0.029 0.000 0.984 148 R CB -0.610 29.715 30.300 0.043 0.000 0.869 148 R HN 0.436 nan 8.270 nan 0.000 0.455 149 A N 0.308 123.138 122.820 0.018 0.000 2.415 149 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 149 A C 0.692 178.282 177.584 0.010 0.000 1.299 149 A CA 0.655 52.688 52.037 -0.007 0.000 0.899 149 A CB -0.134 18.831 19.000 -0.058 0.000 0.997 149 A HN 0.287 nan 8.150 nan 0.000 0.506 150 K N 0.091 120.508 120.400 0.029 0.000 3.311 150 K HA -0.207 4.113 4.320 -0.000 0.000 0.270 150 K C -0.261 176.370 176.600 0.051 0.000 0.927 150 K CA 2.047 58.356 56.287 0.036 0.000 0.706 150 K CB -2.754 29.759 32.500 0.023 0.000 1.418 150 K HN 0.861 nan 8.250 nan 0.000 0.459 151 Q N -0.835 119.018 119.800 0.088 0.000 2.421 151 Q HA 0.632 4.972 4.340 -0.000 0.000 0.280 151 Q C -0.039 176.089 176.000 0.213 0.000 1.085 151 Q CA -0.385 55.498 55.803 0.133 0.000 0.807 151 Q CB 2.304 31.113 28.738 0.118 0.000 1.405 151 Q HN 0.632 nan 8.270 nan 0.000 0.419 152 T N 0.165 114.833 114.554 0.189 0.000 2.837 152 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 152 T C -0.529 174.211 174.700 0.067 0.000 0.984 152 T CA -0.695 61.479 62.100 0.122 0.000 1.049 152 T CB 0.481 69.385 68.868 0.060 0.000 0.947 152 T HN 0.441 nan 8.240 nan 0.000 0.472 153 L N 7.055 128.173 121.223 -0.176 0.000 2.477 153 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 153 L C -2.256 174.493 176.870 -0.201 0.000 1.157 153 L CA -1.200 53.305 54.840 -0.559 0.000 0.889 153 L CB -0.055 41.688 42.059 -0.527 0.000 1.158 153 L HN 0.527 nan 8.230 nan 0.000 0.473 154 P HA -0.091 nan 4.420 nan 0.000 0.262 154 P C 0.890 178.116 177.300 -0.123 0.000 1.182 154 P CA 0.166 63.226 63.100 -0.066 0.000 0.761 154 P CB 0.482 32.143 31.700 -0.065 0.000 0.795 155 V N 2.735 122.593 119.914 -0.093 0.000 2.982 155 V HA -0.223 3.897 4.120 -0.000 0.000 0.265 155 V C 1.595 177.596 176.094 -0.155 0.000 1.122 155 V CA 1.517 63.784 62.300 -0.056 0.000 1.143 155 V CB -1.392 30.445 31.823 0.024 0.000 0.726 155 V HN 0.439 nan 8.190 nan 0.000 0.507 156 I N -0.082 120.317 120.570 -0.285 0.000 2.315 156 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 156 I C 2.225 178.098 176.117 -0.406 0.000 1.117 156 I CA 1.658 62.731 61.300 -0.377 0.000 1.404 156 I CB -0.347 37.359 38.000 -0.490 0.000 1.071 156 I HN 0.351 nan 8.210 nan 0.000 0.419 157 Y N -0.449 119.656 120.300 -0.325 0.000 2.286 157 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 157 Y C 2.521 178.017 175.900 -0.675 0.000 1.124 157 Y CA 1.216 58.913 58.100 -0.673 0.000 1.178 157 Y CB -1.170 36.784 38.460 -0.843 0.000 1.010 157 Y HN -0.033 nan 8.280 nan 0.000 0.536 158 V N 0.351 120.159 119.914 -0.177 0.000 2.343 158 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 158 V C 2.136 178.344 176.094 0.189 0.000 1.051 158 V CA 1.973 64.286 62.300 0.022 0.000 1.036 158 V CB -0.610 31.279 31.823 0.111 0.000 0.654 158 V HN 0.341 nan 8.190 nan 0.000 0.451 159 K N -0.373 120.066 120.400 0.066 0.000 2.026 159 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 159 K C 2.138 178.903 176.600 0.276 0.000 1.048 159 K CA 1.399 57.754 56.287 0.112 0.000 0.929 159 K CB -0.426 31.930 32.500 -0.242 0.000 0.713 159 K HN 0.202 nan 8.250 nan 0.000 0.439 160 L N 0.339 121.615 121.223 0.089 0.000 2.017 160 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 160 L C 2.239 179.311 176.870 0.336 0.000 1.073 160 L CA 1.716 56.645 54.840 0.148 0.000 0.745 160 L CB -0.502 41.633 42.059 0.126 0.000 0.894 160 L HN 0.182 nan 8.230 nan 0.000 0.432 161 Y N -1.747 118.619 120.300 0.111 0.000 2.200 161 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 161 Y C 2.510 178.419 175.900 0.014 0.000 1.137 161 Y CA 0.748 58.877 58.100 0.048 0.000 1.163 161 Y CB -0.970 37.512 38.460 0.037 0.000 0.988 161 Y HN 0.157 nan 8.280 nan 0.000 0.518 162 M N -1.403 118.369 119.600 0.287 0.000 2.175 162 M HA -0.214 4.265 4.480 -0.000 0.000 0.264 162 M C 2.162 178.477 176.300 0.026 0.000 1.063 162 M CA 1.185 56.583 55.300 0.163 0.000 1.119 162 M CB -1.633 31.294 32.600 0.546 0.000 1.377 162 M HN 0.348 nan 8.290 nan 0.000 0.415 163 Y N 1.658 121.827 120.300 -0.220 0.000 2.145 163 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 163 Y C 2.331 178.110 175.900 -0.201 0.000 1.145 163 Y CA 1.937 59.717 58.100 -0.532 0.000 1.148 163 Y CB -0.275 37.796 38.460 -0.648 0.000 0.981 163 Y HN 0.334 nan 8.280 nan 0.000 0.507 164 Q N -0.138 119.618 119.800 -0.073 0.000 2.224 164 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 164 Q C 2.343 178.235 176.000 -0.181 0.000 0.970 164 Q CA 1.327 57.056 55.803 -0.123 0.000 0.865 164 Q CB -0.114 28.613 28.738 -0.017 0.000 0.922 164 Q HN 0.550 nan 8.270 nan 0.000 0.445 165 L N -0.283 120.813 121.223 -0.211 0.000 2.023 165 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 165 L C 1.845 178.547 176.870 -0.280 0.000 1.073 165 L CA 1.244 55.913 54.840 -0.286 0.000 0.745 165 L CB -0.134 41.688 42.059 -0.395 0.000 0.900 165 L HN 0.179 nan 8.230 nan 0.000 0.435 166 F N 0.354 120.195 119.950 -0.181 0.000 2.202 166 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 166 F C 2.811 178.472 175.800 -0.232 0.000 1.082 166 F CA 1.042 58.931 58.000 -0.185 0.000 1.313 166 F CB -0.582 38.321 39.000 -0.162 0.000 1.024 166 F HN 0.053 nan 8.300 nan 0.000 0.495 167 R N 0.104 120.509 120.500 -0.157 0.000 2.062 167 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 167 R C 2.556 178.705 176.300 -0.251 0.000 1.136 167 R CA 1.639 57.627 56.100 -0.187 0.000 0.948 167 R CB -1.075 29.059 30.300 -0.276 0.000 0.845 167 R HN 0.393 nan 8.270 nan 0.000 0.430 168 S N 0.970 116.482 115.700 -0.313 0.000 2.387 168 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 168 S C 2.031 176.548 174.600 -0.137 0.000 1.035 168 S CA 1.062 59.055 58.200 -0.345 0.000 1.014 168 S CB -0.333 62.753 63.200 -0.190 0.000 0.836 168 S HN 0.079 nan 8.310 nan 0.000 0.466 169 L N 1.972 123.106 121.223 -0.147 0.000 2.056 169 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 169 L C 3.000 179.686 176.870 -0.306 0.000 1.078 169 L CA 1.368 56.059 54.840 -0.249 0.000 0.749 169 L CB -1.597 40.315 42.059 -0.244 0.000 0.901 169 L HN 0.454 nan 8.230 nan 0.000 0.433 170 A N -1.734 121.026 122.820 -0.101 0.000 1.933 170 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 170 A C 2.252 179.899 177.584 0.105 0.000 1.175 170 A CA 1.525 53.570 52.037 0.015 0.000 0.628 170 A CB -0.876 18.182 19.000 0.097 0.000 0.814 170 A HN 0.451 nan 8.150 nan 0.000 0.444 171 Y N 1.406 121.694 120.300 -0.019 0.000 2.034 171 Y HA -0.247 4.303 4.550 -0.000 0.000 0.269 171 Y C 2.231 178.296 175.900 0.275 0.000 1.125 171 Y CA 2.161 60.315 58.100 0.090 0.000 1.097 171 Y CB -0.688 37.679 38.460 -0.155 0.000 0.978 171 Y HN 0.385 nan 8.280 nan 0.000 0.480 172 I N -1.848 118.813 120.570 0.151 0.000 2.315 172 I HA -0.348 3.822 4.170 -0.000 0.000 0.251 172 I C 2.122 178.436 176.117 0.327 0.000 1.125 172 I CA 2.204 63.615 61.300 0.185 0.000 1.392 172 I CB -0.988 37.199 38.000 0.312 0.000 1.065 172 I HN 0.356 nan 8.210 nan 0.000 0.424 173 H N 1.370 120.513 119.070 0.122 0.000 2.389 173 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 173 H C 2.667 178.014 175.328 0.032 0.000 1.081 173 H CA 1.278 57.381 56.048 0.091 0.000 1.345 173 H CB 0.029 29.844 29.762 0.088 0.000 1.393 173 H HN 0.606 nan 8.280 nan 0.000 0.520 174 S N 0.765 116.518 115.700 0.089 0.000 2.440 174 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 174 S C 1.330 175.731 174.600 -0.332 0.000 1.010 174 S CA 1.092 59.198 58.200 -0.156 0.000 0.972 174 S CB -0.559 62.463 63.200 -0.297 0.000 0.774 174 S HN 0.271 nan 8.310 nan 0.000 0.501 175 F N 1.560 121.454 119.950 -0.093 0.000 2.727 175 F HA 0.463 4.990 4.527 -0.000 0.000 0.302 175 F C 1.880 177.649 175.800 -0.051 0.000 1.097 175 F CA -0.182 57.764 58.000 -0.090 0.000 1.330 175 F CB -0.044 38.874 39.000 -0.136 0.000 1.084 175 F HN 0.353 nan 8.300 nan 0.000 0.578 176 G N 1.263 110.122 108.800 0.099 0.000 2.143 176 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 176 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 176 G C 0.137 175.062 174.900 0.042 0.000 0.991 176 G CA -0.150 44.972 45.100 0.037 0.000 0.689 176 G HN 0.322 nan 8.290 nan 0.000 0.522 177 I N 0.077 120.711 120.570 0.107 0.000 2.385 177 I HA 0.487 4.657 4.170 -0.000 0.000 0.294 177 I C 0.526 176.724 176.117 0.134 0.000 0.988 177 I CA -0.821 60.546 61.300 0.112 0.000 1.265 177 I CB 1.746 39.830 38.000 0.141 0.000 1.388 177 I HN 0.205 nan 8.210 nan 0.000 0.480 178 C N 6.101 125.463 119.300 0.103 0.000 2.369 178 C HA 0.304 4.764 4.460 -0.000 0.000 0.322 178 C C 1.642 176.742 174.990 0.183 0.000 1.258 178 C CA -0.459 58.640 59.018 0.135 0.000 1.487 178 C CB 0.521 28.303 27.740 0.070 0.000 2.165 178 C HN 0.903 nan 8.230 nan 0.000 0.483 179 H N 3.415 122.562 119.070 0.128 0.000 2.353 179 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 179 H C 1.449 176.761 175.328 -0.027 0.000 1.090 179 H CA 2.327 58.366 56.048 -0.015 0.000 1.327 179 H CB 0.134 29.816 29.762 -0.133 0.000 1.383 179 H HN 0.905 nan 8.280 nan 0.000 0.508 180 R N -0.319 120.297 120.500 0.193 0.000 3.994 180 R HA -0.204 4.135 4.340 -0.000 0.000 0.403 180 R C -0.685 175.691 176.300 0.128 0.000 1.126 180 R CA 1.136 57.308 56.100 0.121 0.000 1.143 180 R CB -1.510 28.823 30.300 0.055 0.000 1.695 180 R HN 0.377 nan 8.270 nan 0.000 0.555 181 D N -0.106 120.481 120.400 0.313 0.000 3.285 181 D HA 0.174 4.814 4.640 -0.000 0.000 0.273 181 D C -0.925 175.428 176.300 0.088 0.000 1.295 181 D CA -0.308 53.807 54.000 0.192 0.000 0.762 181 D CB 0.396 41.260 40.800 0.105 0.000 1.379 181 D HN 0.021 nan 8.370 nan 0.000 0.612 182 I N 3.036 123.570 120.570 -0.059 0.000 2.301 182 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 182 I C 0.331 176.214 176.117 -0.389 0.000 1.046 182 I CA -0.205 60.912 61.300 -0.304 0.000 1.282 182 I CB 0.544 38.416 38.000 -0.214 0.000 1.409 182 I HN 0.277 nan 8.210 nan 0.000 0.484 183 K N 6.076 126.165 120.400 -0.518 0.000 2.556 183 K HA 0.561 4.881 4.320 -0.000 0.000 0.274 183 K C -2.827 173.484 176.600 -0.482 0.000 0.966 183 K CA -1.536 54.216 56.287 -0.891 0.000 0.865 183 K CB 1.639 33.635 32.500 -0.840 0.000 1.444 183 K HN -0.116 nan 8.250 nan 0.000 0.433 184 P HA -0.225 nan 4.420 nan 0.000 0.217 184 P C 0.689 177.955 177.300 -0.056 0.000 1.151 184 P CA 1.460 64.506 63.100 -0.091 0.000 0.849 184 P CB 0.153 31.921 31.700 0.114 0.000 0.787 185 Q N -1.277 118.463 119.800 -0.100 0.000 2.291 185 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 185 Q C 1.299 177.224 176.000 -0.126 0.000 0.976 185 Q CA 1.078 56.809 55.803 -0.121 0.000 0.875 185 Q CB -0.847 27.749 28.738 -0.237 0.000 0.927 185 Q HN 0.313 nan 8.270 nan 0.000 0.450 186 N N -0.580 118.020 118.700 -0.167 0.000 2.270 186 N HA 0.045 4.785 4.740 -0.000 0.000 0.198 186 N C -0.827 174.569 175.510 -0.191 0.000 1.117 186 N CA 0.105 53.054 53.050 -0.168 0.000 0.845 186 N CB 0.531 38.899 38.487 -0.198 0.000 0.980 186 N HN 0.121 nan 8.380 nan 0.000 0.486 187 L N 2.069 123.184 121.223 -0.181 0.000 2.314 187 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 187 L C 0.057 176.814 176.870 -0.188 0.000 1.068 187 L CA -0.335 54.387 54.840 -0.197 0.000 0.894 187 L CB -0.060 41.877 42.059 -0.204 0.000 1.275 187 L HN -0.084 nan 8.230 nan 0.000 0.432 188 L N 4.465 125.585 121.223 -0.172 0.000 2.426 188 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 188 L C -0.127 176.610 176.870 -0.222 0.000 1.169 188 L CA -0.443 54.290 54.840 -0.179 0.000 0.836 188 L CB 0.741 42.706 42.059 -0.157 0.000 1.112 188 L HN 0.399 nan 8.230 nan 0.000 0.465 189 L N -0.123 120.961 121.223 -0.232 0.000 2.465 189 L HA 0.620 4.959 4.340 -0.000 0.000 0.257 189 L C -0.992 175.772 176.870 -0.176 0.000 0.988 189 L CA -0.681 54.004 54.840 -0.259 0.000 0.827 189 L CB 1.764 43.556 42.059 -0.444 0.000 1.397 189 L HN 0.324 nan 8.230 nan 0.000 0.410 190 D N 2.888 123.210 120.400 -0.131 0.000 2.329 190 D HA 0.362 5.002 4.640 -0.000 0.000 0.232 190 D C -1.885 174.395 176.300 -0.033 0.000 1.088 190 D CA -1.861 52.095 54.000 -0.072 0.000 0.835 190 D CB 2.297 43.067 40.800 -0.049 0.000 1.078 190 D HN 0.528 nan 8.370 nan 0.000 0.495 191 P HA -0.181 nan 4.420 nan 0.000 0.214 191 P C 0.678 177.998 177.300 0.034 0.000 1.163 191 P CA 1.177 64.279 63.100 0.004 0.000 0.889 191 P CB 0.551 32.255 31.700 0.007 0.000 0.790 192 D N -0.360 120.059 120.400 0.031 0.000 2.117 192 D HA -0.106 4.533 4.640 -0.000 0.000 0.197 192 D C 2.022 178.355 176.300 0.055 0.000 0.987 192 D CA 2.309 56.336 54.000 0.044 0.000 0.829 192 D CB -0.931 39.888 40.800 0.032 0.000 0.961 192 D HN 0.371 nan 8.370 nan 0.000 0.460 193 T N -2.786 111.793 114.554 0.043 0.000 3.044 193 T HA 0.451 4.801 4.350 -0.000 0.000 0.250 193 T C 1.296 176.040 174.700 0.073 0.000 1.081 193 T CA 0.764 62.891 62.100 0.044 0.000 1.040 193 T CB 0.389 69.267 68.868 0.017 0.000 0.962 193 T HN 0.212 nan 8.240 nan 0.000 0.506 194 A N 0.057 122.937 122.820 0.101 0.000 2.887 194 A HA -0.089 4.230 4.320 -0.000 0.000 0.257 194 A C 0.358 178.012 177.584 0.117 0.000 1.372 194 A CA 0.629 52.785 52.037 0.198 0.000 0.879 194 A CB -2.637 16.538 19.000 0.293 0.000 1.082 194 A HN 0.634 nan 8.150 nan 0.000 0.703 195 V N 0.588 120.509 119.914 0.011 0.000 2.461 195 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 195 V C 0.607 176.633 176.094 -0.113 0.000 1.047 195 V CA 0.474 62.752 62.300 -0.036 0.000 0.955 195 V CB 1.456 33.252 31.823 -0.045 0.000 0.988 195 V HN 0.617 nan 8.190 nan 0.000 0.471 196 L N 5.959 127.108 121.223 -0.124 0.000 2.334 196 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 196 L C -0.323 176.467 176.870 -0.134 0.000 1.036 196 L CA -0.476 54.245 54.840 -0.198 0.000 0.807 196 L CB 1.406 43.329 42.059 -0.227 0.000 1.231 196 L HN 0.571 nan 8.230 nan 0.000 0.438 197 K N 4.212 124.527 120.400 -0.142 0.000 2.535 197 K HA 0.370 4.689 4.320 -0.000 0.000 0.250 197 K C -1.539 175.009 176.600 -0.087 0.000 0.948 197 K CA -0.761 55.472 56.287 -0.088 0.000 0.796 197 K CB 2.258 34.715 32.500 -0.072 0.000 1.216 197 K HN 0.398 nan 8.250 nan 0.000 0.432 198 L N 4.274 125.470 121.223 -0.045 0.000 2.380 198 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 198 L C -0.378 176.535 176.870 0.072 0.000 1.138 198 L CA 0.177 54.980 54.840 -0.062 0.000 0.832 198 L CB 0.268 42.295 42.059 -0.053 0.000 1.124 198 L HN 0.896 nan 8.230 nan 0.000 0.454 199 C N 2.075 121.366 119.300 -0.015 0.000 3.259 199 C HA 0.734 5.194 4.460 -0.000 0.000 0.328 199 C C -0.261 174.729 174.990 0.001 0.000 1.425 199 C CA -0.662 58.412 59.018 0.093 0.000 1.465 199 C CB 1.340 29.099 27.740 0.032 0.000 1.890 199 C HN 0.987 nan 8.230 nan 0.000 0.450 200 D N -0.308 120.134 120.400 0.071 0.000 3.729 200 D HA -0.166 4.474 4.640 -0.000 0.000 0.242 200 D C -0.650 175.493 176.300 -0.261 0.000 1.091 200 D CA 0.444 54.434 54.000 -0.018 0.000 1.096 200 D CB -1.119 39.662 40.800 -0.031 0.000 0.901 200 D HN 0.605 nan 8.370 nan 0.000 0.416 201 F N 0.546 120.400 119.950 -0.160 0.000 2.668 201 F HA 0.374 4.901 4.527 -0.000 0.000 0.297 201 F C 2.260 177.898 175.800 -0.270 0.000 1.124 201 F CA 0.167 57.999 58.000 -0.280 0.000 1.353 201 F CB 0.583 39.478 39.000 -0.175 0.000 0.992 201 F HN 0.368 nan 8.300 nan 0.000 0.524 202 G N -0.686 108.014 108.800 -0.166 0.000 2.498 202 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 202 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 202 G C 1.433 176.201 174.900 -0.220 0.000 1.119 202 G CA 0.925 45.884 45.100 -0.235 0.000 0.766 202 G HN 0.351 nan 8.290 nan 0.000 0.552 203 S N -0.338 115.236 115.700 -0.211 0.000 2.559 203 S HA 0.557 5.026 4.470 -0.000 0.000 0.226 203 S C 1.082 175.605 174.600 -0.128 0.000 1.000 203 S CA -0.008 58.107 58.200 -0.141 0.000 0.948 203 S CB 0.758 63.893 63.200 -0.107 0.000 0.870 203 S HN 0.578 nan 8.310 nan 0.000 0.497 204 A N 2.237 124.961 122.820 -0.159 0.000 2.425 204 A HA 0.604 4.924 4.320 -0.000 0.000 0.242 204 A C 0.240 177.820 177.584 -0.005 0.000 1.077 204 A CA 0.152 52.155 52.037 -0.056 0.000 0.781 204 A CB 0.362 19.407 19.000 0.074 0.000 1.020 204 A HN 0.302 nan 8.150 nan 0.000 0.494 205 K N 0.672 121.085 120.400 0.022 0.000 2.587 205 K HA 0.207 4.527 4.320 -0.000 0.000 0.276 205 K C -1.217 175.388 176.600 0.008 0.000 0.956 205 K CA -0.562 55.728 56.287 0.005 0.000 0.857 205 K CB 1.249 33.744 32.500 -0.008 0.000 1.431 205 K HN 0.836 nan 8.250 nan 0.000 0.420 206 Q N 3.292 123.089 119.800 -0.005 0.000 2.293 206 Q HA 0.193 4.533 4.340 -0.000 0.000 0.263 206 Q C -0.364 175.615 176.000 -0.034 0.000 1.002 206 Q CA 0.030 55.830 55.803 -0.005 0.000 0.910 206 Q CB 0.826 29.562 28.738 -0.003 0.000 1.185 206 Q HN 0.399 nan 8.270 nan 0.000 0.401 207 L N 4.049 125.243 121.223 -0.049 0.000 2.397 207 L HA 0.223 4.563 4.340 -0.000 0.000 0.263 207 L C -0.374 176.446 176.870 -0.084 0.000 1.136 207 L CA -0.604 54.180 54.840 -0.093 0.000 1.019 207 L CB 0.479 42.465 42.059 -0.122 0.000 1.352 207 L HN 0.327 nan 8.230 nan 0.000 0.420 208 V N 1.717 121.587 119.914 -0.073 0.000 2.521 208 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 208 V C 1.167 177.218 176.094 -0.071 0.000 1.034 208 V CA -0.467 61.797 62.300 -0.059 0.000 1.045 208 V CB 0.428 32.224 31.823 -0.045 0.000 0.974 208 V HN 0.849 nan 8.190 nan 0.000 0.480 209 R N 3.062 123.526 120.500 -0.060 0.000 2.638 209 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 209 R C 1.662 177.929 176.300 -0.055 0.000 1.006 209 R CA 0.794 56.858 56.100 -0.060 0.000 1.088 209 R CB -1.093 29.180 30.300 -0.044 0.000 0.950 209 R HN 2.220 nan 8.270 nan 0.000 0.419 210 G N 0.087 108.852 108.800 -0.058 0.000 2.284 210 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.247 210 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.247 210 G C 0.204 175.071 174.900 -0.055 0.000 1.012 210 G CA 0.487 45.558 45.100 -0.048 0.000 0.618 210 G HN 0.827 nan 8.290 nan 0.000 0.521 211 E N 2.370 122.528 120.200 -0.070 0.000 2.227 211 E HA 0.439 4.789 4.350 -0.000 0.000 0.282 211 E C -2.137 174.401 176.600 -0.104 0.000 1.015 211 E CA -1.680 54.676 56.400 -0.073 0.000 0.823 211 E CB 1.663 31.322 29.700 -0.069 0.000 1.081 211 E HN 0.278 nan 8.360 nan 0.000 0.396 212 P HA 0.132 nan 4.420 nan 0.000 0.278 212 P C -0.970 176.259 177.300 -0.117 0.000 1.238 212 P CA -0.377 62.668 63.100 -0.093 0.000 0.794 212 P CB 0.938 32.614 31.700 -0.040 0.000 0.955 213 N N 0.356 118.958 118.700 -0.164 0.000 2.229 213 N HA 0.249 4.989 4.740 -0.000 0.000 0.298 213 N C -0.341 175.191 175.510 0.037 0.000 1.114 213 N CA -0.616 52.351 53.050 -0.139 0.000 0.776 213 N CB 2.440 40.684 38.487 -0.405 0.000 1.501 213 N HN 0.234 nan 8.380 nan 0.000 0.474 214 V N -0.046 119.864 119.914 -0.007 0.000 3.032 214 V HA 0.092 4.212 4.120 -0.000 0.000 0.307 214 V C 1.361 177.392 176.094 -0.104 0.000 1.097 214 V CA 0.232 62.437 62.300 -0.159 0.000 1.191 214 V CB 0.647 32.149 31.823 -0.536 0.000 0.964 214 V HN 0.878 nan 8.190 nan 0.000 0.494 215 S N 1.761 117.341 115.700 -0.201 0.000 2.497 215 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 215 S C 0.889 175.364 174.600 -0.209 0.000 1.037 215 S CA 0.414 58.524 58.200 -0.150 0.000 0.920 215 S CB -0.443 62.759 63.200 0.003 0.000 0.800 215 S HN 1.198 nan 8.310 nan 0.000 0.505 216 Y N 0.765 121.068 120.300 0.006 0.000 2.735 216 Y HA 0.735 5.285 4.550 -0.000 0.000 0.354 216 Y C 0.552 176.457 175.900 0.008 0.000 1.288 216 Y CA -1.673 56.426 58.100 -0.003 0.000 1.836 216 Y CB -0.422 38.046 38.460 0.013 0.000 1.920 216 Y HN 0.189 nan 8.280 nan 0.000 0.438 217 I N -0.417 120.079 120.570 -0.122 0.000 3.873 217 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 217 I C 0.887 177.005 176.117 0.001 0.000 1.186 217 I CA -0.003 61.255 61.300 -0.070 0.000 1.362 217 I CB 0.246 38.161 38.000 -0.141 0.000 1.432 217 I HN 0.546 nan 8.210 nan 0.000 0.454 218 C N 1.588 120.871 119.300 -0.028 0.000 2.639 218 C HA 0.539 4.999 4.460 -0.000 0.000 0.360 218 C C 1.235 176.266 174.990 0.068 0.000 1.351 218 C CA 0.109 59.149 59.018 0.037 0.000 2.408 218 C CB -0.208 27.556 27.740 0.040 0.000 2.517 218 C HN 0.610 nan 8.230 nan 0.000 0.696 219 S N 2.016 117.787 115.700 0.118 0.000 2.707 219 S HA 0.597 5.067 4.470 -0.000 0.000 0.276 219 S C 1.216 175.867 174.600 0.084 0.000 1.179 219 S CA 0.148 58.406 58.200 0.096 0.000 0.992 219 S CB 0.983 64.247 63.200 0.106 0.000 1.030 219 S HN 1.155 nan 8.310 nan 0.000 0.554 220 R N 0.482 120.937 120.500 -0.075 0.000 2.235 220 R HA -0.130 4.210 4.340 -0.000 0.000 0.222 220 R C 2.025 178.282 176.300 -0.071 0.000 1.095 220 R CA 2.668 58.661 56.100 -0.180 0.000 0.863 220 R CB -2.638 27.335 30.300 -0.545 0.000 0.824 220 R HN 0.904 nan 8.270 nan 0.000 0.432 221 Y N -0.507 119.692 120.300 -0.168 0.000 2.497 221 Y HA -0.011 4.539 4.550 -0.000 0.000 0.292 221 Y C 1.893 177.503 175.900 -0.484 0.000 1.137 221 Y CA 0.405 58.271 58.100 -0.391 0.000 1.285 221 Y CB -0.723 37.345 38.460 -0.653 0.000 0.991 221 Y HN 0.524 nan 8.280 nan 0.000 0.556 222 Y N -0.670 119.810 120.300 0.300 0.000 2.467 222 Y HA 0.251 4.801 4.550 -0.000 0.000 0.250 222 Y C 0.620 176.721 175.900 0.336 0.000 1.155 222 Y CA -0.961 57.327 58.100 0.313 0.000 1.249 222 Y CB 0.006 38.580 38.460 0.191 0.000 1.146 222 Y HN -0.204 nan 8.280 nan 0.000 0.524 223 R N 1.507 122.173 120.500 0.276 0.000 2.489 223 R HA 0.413 4.753 4.340 -0.000 0.000 0.287 223 R C 0.395 176.676 176.300 -0.031 0.000 1.053 223 R CA -0.056 56.110 56.100 0.109 0.000 1.036 223 R CB 0.463 30.764 30.300 0.002 0.000 0.966 223 R HN 0.136 nan 8.270 nan 0.000 0.432 224 A N 5.616 128.253 122.820 -0.305 0.000 2.466 224 A HA 0.137 4.457 4.320 -0.000 0.000 0.238 224 A C -1.102 175.985 177.584 -0.829 0.000 1.074 224 A CA -1.248 50.146 52.037 -1.072 0.000 0.774 224 A CB -0.013 18.588 19.000 -0.664 0.000 1.015 224 A HN 0.615 nan 8.150 nan 0.000 0.498 225 P HA -0.277 nan 4.420 nan 0.000 0.214 225 P C 1.091 178.206 177.300 -0.308 0.000 1.163 225 P CA 1.917 64.652 63.100 -0.607 0.000 0.889 225 P CB -0.100 31.290 31.700 -0.517 0.000 0.790 226 E N 0.738 120.829 120.200 -0.182 0.000 2.171 226 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 226 E C 2.282 178.854 176.600 -0.047 0.000 0.997 226 E CA 1.146 57.549 56.400 0.005 0.000 0.810 226 E CB -1.346 28.349 29.700 -0.009 0.000 0.738 226 E HN 0.309 nan 8.360 nan 0.000 0.467 227 L N 0.544 121.650 121.223 -0.195 0.000 2.046 227 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 227 L C 2.832 179.621 176.870 -0.135 0.000 1.077 227 L CA 1.016 55.733 54.840 -0.206 0.000 0.747 227 L CB -0.462 41.428 42.059 -0.282 0.000 0.896 227 L HN 0.082 nan 8.230 nan 0.000 0.432 228 I N -0.793 119.652 120.570 -0.207 0.000 2.226 228 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 228 I C 1.928 177.941 176.117 -0.173 0.000 1.100 228 I CA 1.392 62.553 61.300 -0.232 0.000 1.374 228 I CB -0.308 37.455 38.000 -0.396 0.000 1.057 228 I HN 0.103 nan 8.210 nan 0.000 0.413 229 F N 1.367 121.287 119.950 -0.051 0.000 2.805 229 F HA 0.101 4.628 4.527 -0.000 0.000 0.301 229 F C 1.884 177.684 175.800 0.001 0.000 1.196 229 F CA 0.729 58.719 58.000 -0.016 0.000 1.439 229 F CB -0.975 37.994 39.000 -0.052 0.000 1.117 229 F HN 0.247 nan 8.300 nan 0.000 0.581 230 G N -0.109 108.772 108.800 0.136 0.000 2.155 230 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 230 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 230 G C 0.640 175.607 174.900 0.112 0.000 0.983 230 G CA -0.017 45.151 45.100 0.113 0.000 0.676 230 G HN 0.698 nan 8.290 nan 0.000 0.528 231 A N -0.394 122.495 122.820 0.116 0.000 2.492 231 A HA 0.598 4.917 4.320 -0.000 0.000 0.236 231 A C 1.489 179.191 177.584 0.195 0.000 1.078 231 A CA 1.773 53.886 52.037 0.128 0.000 0.773 231 A CB 0.245 19.321 19.000 0.127 0.000 1.023 231 A HN 1.596 nan 8.150 nan 0.000 0.504 232 T N -2.446 112.208 114.554 0.168 0.000 3.087 232 T HA 0.172 4.521 4.350 -0.000 0.000 0.283 232 T C -0.014 174.672 174.700 -0.023 0.000 0.956 232 T CA 0.470 62.658 62.100 0.146 0.000 0.894 232 T CB 0.051 68.960 68.868 0.069 0.000 1.160 232 T HN 0.705 nan 8.240 nan 0.000 0.532 233 D N 1.237 121.640 120.400 0.005 0.000 2.643 233 D HA 0.111 4.751 4.640 -0.000 0.000 0.244 233 D C 0.208 176.468 176.300 -0.067 0.000 1.257 233 D CA -0.821 53.125 54.000 -0.090 0.000 0.831 233 D CB -0.928 39.850 40.800 -0.038 0.000 1.043 233 D HN 0.607 nan 8.370 nan 0.000 0.488 234 Y N 0.226 120.510 120.300 -0.026 0.000 2.357 234 Y HA 0.475 5.025 4.550 -0.000 0.000 0.340 234 Y C 1.031 176.915 175.900 -0.026 0.000 1.260 234 Y CA -0.841 57.244 58.100 -0.024 0.000 1.425 234 Y CB 0.239 38.682 38.460 -0.028 0.000 1.326 234 Y HN -0.041 nan 8.280 nan 0.000 0.580 235 T N -2.222 112.424 114.554 0.152 0.000 2.864 235 T HA 0.302 4.652 4.350 -0.000 0.000 0.276 235 T C 0.869 175.630 174.700 0.102 0.000 1.006 235 T CA -0.340 61.791 62.100 0.053 0.000 0.970 235 T CB 0.867 69.753 68.868 0.031 0.000 1.420 235 T HN 0.641 nan 8.240 nan 0.000 0.601 236 S N 0.717 116.402 115.700 -0.025 0.000 2.453 236 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 236 S C 2.228 176.871 174.600 0.072 0.000 1.005 236 S CA 1.029 59.144 58.200 -0.142 0.000 0.949 236 S CB -0.766 62.042 63.200 -0.653 0.000 0.774 236 S HN 0.866 nan 8.310 nan 0.000 0.510 237 S N 2.503 118.287 115.700 0.140 0.000 2.488 237 S HA -0.146 4.324 4.470 -0.000 0.000 0.246 237 S C 1.756 176.517 174.600 0.268 0.000 0.992 237 S CA 1.103 59.439 58.200 0.228 0.000 0.963 237 S CB -1.099 62.211 63.200 0.184 0.000 0.754 237 S HN 0.793 nan 8.310 nan 0.000 0.519 238 I N -0.489 120.214 120.570 0.220 0.000 2.394 238 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 238 I C 1.593 177.873 176.117 0.272 0.000 1.136 238 I CA 1.556 62.976 61.300 0.200 0.000 1.425 238 I CB -0.491 37.561 38.000 0.087 0.000 1.079 238 I HN -0.041 nan 8.210 nan 0.000 0.425 239 D N 1.424 121.997 120.400 0.288 0.000 2.178 239 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 239 D C 2.480 178.950 176.300 0.284 0.000 0.974 239 D CA 1.131 55.303 54.000 0.286 0.000 0.841 239 D CB -0.057 40.980 40.800 0.396 0.000 0.953 239 D HN 0.318 nan 8.370 nan 0.000 0.478 240 V N 0.730 120.855 119.914 0.353 0.000 2.270 240 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 240 V C 2.219 178.526 176.094 0.355 0.000 1.043 240 V CA 1.284 63.800 62.300 0.360 0.000 1.014 240 V CB -0.537 31.492 31.823 0.343 0.000 0.645 240 V HN 0.402 nan 8.190 nan 0.000 0.447 241 W N 1.046 122.458 121.300 0.186 0.000 2.321 241 W HA -0.235 4.425 4.660 -0.000 0.000 0.306 241 W C 2.431 179.070 176.519 0.200 0.000 1.217 241 W CA 2.182 59.633 57.345 0.176 0.000 1.257 241 W CB -0.526 29.014 29.460 0.134 0.000 1.145 241 W HN 0.313 nan 8.180 nan 0.000 0.509 242 S N 0.898 116.874 115.700 0.461 0.000 2.368 242 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 242 S C 2.175 176.876 174.600 0.169 0.000 1.030 242 S CA 1.835 60.250 58.200 0.358 0.000 0.999 242 S CB -0.799 62.577 63.200 0.293 0.000 0.844 242 S HN 0.372 nan 8.310 nan 0.000 0.459 243 A N 1.402 124.279 122.820 0.094 0.000 1.908 243 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 243 A C 2.333 179.917 177.584 0.001 0.000 1.181 243 A CA 1.828 53.839 52.037 -0.043 0.000 0.627 243 A CB -1.437 17.487 19.000 -0.126 0.000 0.818 243 A HN 0.531 nan 8.150 nan 0.000 0.445 244 G N -1.064 107.761 108.800 0.042 0.000 2.422 244 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 244 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 244 G C 1.518 176.366 174.900 -0.087 0.000 1.146 244 G CA 1.311 46.389 45.100 -0.036 0.000 0.769 244 G HN 0.536 nan 8.290 nan 0.000 0.547 245 C N -0.159 119.096 119.300 -0.076 0.000 2.432 245 C HA 0.082 4.541 4.460 -0.000 0.000 0.280 245 C C 3.002 178.067 174.990 0.125 0.000 1.353 245 C CA 0.450 59.473 59.018 0.008 0.000 1.766 245 C CB -0.701 27.129 27.740 0.151 0.000 1.924 245 C HN 0.291 nan 8.230 nan 0.000 0.509 246 V N 0.902 120.903 119.914 0.147 0.000 2.488 246 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 246 V C 2.315 178.442 176.094 0.056 0.000 1.046 246 V CA 1.665 64.040 62.300 0.124 0.000 1.053 246 V CB -0.639 31.193 31.823 0.015 0.000 0.679 246 V HN 0.524 nan 8.190 nan 0.000 0.458 247 L N 1.299 122.530 121.223 0.014 0.000 2.017 247 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 247 L C 2.444 179.289 176.870 -0.041 0.000 1.073 247 L CA 2.483 57.318 54.840 -0.009 0.000 0.745 247 L CB -1.011 41.036 42.059 -0.021 0.000 0.894 247 L HN 0.176 nan 8.230 nan 0.000 0.432 248 A N -0.487 122.319 122.820 -0.022 0.000 1.865 248 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 248 A C 2.340 179.969 177.584 0.075 0.000 1.191 248 A CA 1.929 54.006 52.037 0.066 0.000 0.623 248 A CB -0.972 18.052 19.000 0.039 0.000 0.826 248 A HN 0.656 nan 8.150 nan 0.000 0.444 249 E N -0.244 119.976 120.200 0.033 0.000 2.130 249 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 249 E C 1.873 178.500 176.600 0.046 0.000 0.998 249 E CA 1.288 57.712 56.400 0.039 0.000 0.806 249 E CB -0.238 29.518 29.700 0.094 0.000 0.738 249 E HN 0.650 nan 8.360 nan 0.000 0.459 250 L N 0.253 121.499 121.223 0.039 0.000 2.141 250 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 250 L C 2.403 179.272 176.870 -0.002 0.000 1.094 250 L CA 0.615 55.466 54.840 0.019 0.000 0.763 250 L CB -0.245 41.828 42.059 0.024 0.000 0.908 250 L HN 0.259 nan 8.230 nan 0.000 0.437 251 L N -0.784 120.431 121.223 -0.012 0.000 2.131 251 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 251 L C 2.262 179.189 176.870 0.095 0.000 1.087 251 L CA 0.967 55.788 54.840 -0.031 0.000 0.767 251 L CB -0.220 41.699 42.059 -0.234 0.000 0.917 251 L HN 0.252 nan 8.230 nan 0.000 0.441 252 L N -0.871 120.437 121.223 0.143 0.000 2.375 252 L HA 0.168 4.508 4.340 -0.000 0.000 0.215 252 L C 1.540 178.437 176.870 0.045 0.000 1.108 252 L CA 0.692 55.598 54.840 0.111 0.000 0.830 252 L CB -0.262 41.831 42.059 0.057 0.000 0.959 252 L HN 0.443 nan 8.230 nan 0.000 0.457 253 G N 0.425 109.247 108.800 0.036 0.000 2.143 253 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 253 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 253 G C 0.080 174.986 174.900 0.009 0.000 0.981 253 G CA 0.437 45.555 45.100 0.029 0.000 0.665 253 G HN 0.514 nan 8.290 nan 0.000 0.528 254 Q N -1.855 117.939 119.800 -0.009 0.000 2.647 254 Q HA 0.596 4.936 4.340 -0.000 0.000 0.283 254 Q C -3.401 172.546 176.000 -0.089 0.000 0.943 254 Q CA -2.014 53.764 55.803 -0.042 0.000 0.813 254 Q CB 1.072 29.772 28.738 -0.064 0.000 1.477 254 Q HN 0.084 nan 8.270 nan 0.000 0.393 255 P HA 0.036 nan 4.420 nan 0.000 0.266 255 P C -0.133 176.983 177.300 -0.307 0.000 1.193 255 P CA 0.109 63.054 63.100 -0.257 0.000 0.770 255 P CB 0.563 31.915 31.700 -0.581 0.000 0.836 256 I N 1.184 121.533 120.570 -0.368 0.000 3.035 256 I HA 0.074 4.243 4.170 -0.000 0.000 0.271 256 I C -0.095 175.649 176.117 -0.623 0.000 1.190 256 I CA 0.679 61.645 61.300 -0.557 0.000 1.472 256 I CB 0.287 37.817 38.000 -0.784 0.000 1.116 256 I HN 0.097 nan 8.210 nan 0.000 0.443 257 F N 3.380 123.239 119.950 -0.153 0.000 2.530 257 F HA 0.475 5.002 4.527 -0.000 0.000 0.318 257 F C -2.293 173.437 175.800 -0.117 0.000 1.356 257 F CA -3.131 54.816 58.000 -0.087 0.000 1.135 257 F CB -0.237 38.783 39.000 0.034 0.000 1.315 257 F HN -0.047 nan 8.300 nan 0.000 0.549 258 P HA 0.625 nan 4.420 nan 0.000 0.277 258 P C -0.114 177.229 177.300 0.072 0.000 1.271 258 P CA -0.298 62.656 63.100 -0.243 0.000 0.795 258 P CB 2.231 33.647 31.700 -0.474 0.000 1.101 259 G N 0.182 109.100 108.800 0.196 0.000 2.249 259 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.252 259 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.252 259 G C -0.156 174.847 174.900 0.171 0.000 1.697 259 G CA -0.495 44.695 45.100 0.151 0.000 0.916 259 G HN 0.353 nan 8.290 nan 0.000 0.725 260 D N -0.041 120.429 120.400 0.117 0.000 2.312 260 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 260 D C 1.722 178.056 176.300 0.057 0.000 0.964 260 D CA 1.651 55.702 54.000 0.085 0.000 0.877 260 D CB 0.481 41.319 40.800 0.062 0.000 0.924 260 D HN 0.697 nan 8.370 nan 0.000 0.515 261 S N -1.759 113.977 115.700 0.060 0.000 2.638 261 S HA 0.549 5.019 4.470 -0.000 0.000 0.302 261 S C 1.306 175.934 174.600 0.047 0.000 1.096 261 S CA -0.353 57.875 58.200 0.046 0.000 0.953 261 S CB 2.003 65.228 63.200 0.042 0.000 1.107 261 S HN -0.033 nan 8.310 nan 0.000 0.503 262 G N 0.641 109.459 108.800 0.031 0.000 2.432 262 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 262 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 262 G C 1.125 176.045 174.900 0.035 0.000 1.135 262 G CA 0.995 46.095 45.100 0.001 0.000 0.767 262 G HN 0.639 nan 8.290 nan 0.000 0.550 263 V N 1.520 121.498 119.914 0.106 0.000 2.237 263 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 263 V C 2.632 178.827 176.094 0.169 0.000 1.046 263 V CA 2.242 64.674 62.300 0.220 0.000 1.007 263 V CB -0.469 31.441 31.823 0.145 0.000 0.638 263 V HN 0.300 nan 8.190 nan 0.000 0.445 264 D N -0.225 120.238 120.400 0.105 0.000 2.106 264 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 264 D C 2.300 178.649 176.300 0.080 0.000 0.997 264 D CA 1.584 55.637 54.000 0.088 0.000 0.834 264 D CB -0.426 40.419 40.800 0.074 0.000 0.956 264 D HN 0.542 nan 8.370 nan 0.000 0.448 265 Q N -0.295 119.547 119.800 0.070 0.000 2.112 265 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 265 Q C 2.240 178.227 176.000 -0.021 0.000 0.987 265 Q CA 0.761 56.599 55.803 0.058 0.000 0.858 265 Q CB -0.116 28.651 28.738 0.049 0.000 0.905 265 Q HN 0.178 nan 8.270 nan 0.000 0.420 266 L N 0.054 121.242 121.223 -0.059 0.000 2.056 266 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 266 L C 2.413 179.232 176.870 -0.085 0.000 1.078 266 L CA 1.421 56.161 54.840 -0.166 0.000 0.749 266 L CB -0.887 40.994 42.059 -0.296 0.000 0.901 266 L HN 0.236 nan 8.230 nan 0.000 0.433 267 V N -3.634 116.307 119.914 0.044 0.000 2.515 267 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 267 V C 2.361 178.492 176.094 0.061 0.000 1.058 267 V CA 1.454 63.805 62.300 0.084 0.000 1.064 267 V CB -0.667 31.235 31.823 0.132 0.000 0.675 267 V HN 0.308 nan 8.190 nan 0.000 0.461 268 E N 0.819 121.063 120.200 0.073 0.000 2.072 268 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 268 E C 1.944 178.660 176.600 0.193 0.000 0.985 268 E CA 1.780 58.264 56.400 0.140 0.000 0.801 268 E CB -0.427 29.394 29.700 0.202 0.000 0.750 268 E HN 0.728 nan 8.360 nan 0.000 0.452 269 I N 0.030 120.585 120.570 -0.026 0.000 2.252 269 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 269 I C 2.065 178.158 176.117 -0.040 0.000 1.102 269 I CA 0.815 61.935 61.300 -0.300 0.000 1.385 269 I CB -0.185 37.510 38.000 -0.508 0.000 1.064 269 I HN 0.111 nan 8.210 nan 0.000 0.414 270 I N 0.580 121.166 120.570 0.027 0.000 2.286 270 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 270 I C 2.493 178.643 176.117 0.054 0.000 1.115 270 I CA 1.340 62.702 61.300 0.103 0.000 1.392 270 I CB -0.418 37.635 38.000 0.088 0.000 1.065 270 I HN 0.165 nan 8.210 nan 0.000 0.418 271 K N 0.356 120.776 120.400 0.033 0.000 2.020 271 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 271 K C 2.087 178.639 176.600 -0.080 0.000 1.050 271 K CA 2.130 58.413 56.287 -0.007 0.000 0.929 271 K CB -0.297 32.201 32.500 -0.003 0.000 0.714 271 K HN 0.325 nan 8.250 nan 0.000 0.443 272 V N -0.104 119.748 119.914 -0.104 0.000 2.878 272 V HA 0.022 4.141 4.120 -0.000 0.000 0.250 272 V C 1.310 177.157 176.094 -0.411 0.000 1.075 272 V CA 0.971 63.069 62.300 -0.337 0.000 1.096 272 V CB -0.060 31.480 31.823 -0.473 0.000 0.724 272 V HN 0.218 nan 8.190 nan 0.000 0.467 273 L N 1.526 122.640 121.223 -0.182 0.000 2.607 273 L HA 0.539 4.879 4.340 -0.000 0.000 0.228 273 L C 1.232 178.140 176.870 0.062 0.000 1.123 273 L CA 0.542 55.312 54.840 -0.117 0.000 0.890 273 L CB -0.901 41.022 42.059 -0.227 0.000 1.103 273 L HN 0.602 nan 8.230 nan 0.000 0.468 274 G N 0.740 109.568 108.800 0.047 0.000 2.814 274 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.677 274 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.677 274 G C -0.069 174.946 174.900 0.191 0.000 1.429 274 G CA -0.471 44.686 45.100 0.094 0.000 0.868 274 G HN 0.100 nan 8.290 nan 0.000 0.553 275 T N 2.588 117.226 114.554 0.140 0.000 2.855 275 T HA 0.482 4.832 4.350 -0.000 0.000 0.314 275 T C -1.832 172.899 174.700 0.051 0.000 1.077 275 T CA 0.233 62.416 62.100 0.138 0.000 1.095 275 T CB 0.859 69.807 68.868 0.133 0.000 0.987 275 T HN 0.626 nan 8.240 nan 0.000 0.546 276 P HA 0.381 nan 4.420 nan 0.000 0.282 276 P C -0.276 176.872 177.300 -0.255 0.000 1.259 276 P CA -0.598 62.195 63.100 -0.511 0.000 0.826 276 P CB 0.681 31.810 31.700 -0.951 0.000 1.064 277 T N -0.735 113.680 114.554 -0.232 0.000 2.912 277 T HA 0.492 4.842 4.350 -0.000 0.000 0.280 277 T C 1.653 176.239 174.700 -0.189 0.000 0.989 277 T CA -0.033 61.990 62.100 -0.129 0.000 0.995 277 T CB 0.522 69.349 68.868 -0.067 0.000 1.077 277 T HN 0.346 nan 8.240 nan 0.000 0.531 278 R N 1.116 121.539 120.500 -0.127 0.000 2.096 278 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 278 R C 2.112 178.320 176.300 -0.153 0.000 1.127 278 R CA 2.559 58.572 56.100 -0.145 0.000 0.968 278 R CB -1.685 28.566 30.300 -0.080 0.000 0.861 278 R HN 0.930 nan 8.270 nan 0.000 0.440 279 E N 0.259 120.394 120.200 -0.109 0.000 2.110 279 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 279 E C 2.180 178.709 176.600 -0.118 0.000 0.988 279 E CA 1.438 57.784 56.400 -0.091 0.000 0.804 279 E CB -0.032 29.639 29.700 -0.049 0.000 0.745 279 E HN 0.780 nan 8.360 nan 0.000 0.458 280 Q N 0.206 119.912 119.800 -0.157 0.000 2.297 280 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 280 Q C 2.254 178.090 176.000 -0.272 0.000 0.962 280 Q CA 0.855 56.553 55.803 -0.175 0.000 0.879 280 Q CB 0.036 28.641 28.738 -0.222 0.000 0.947 280 Q HN 0.449 nan 8.270 nan 0.000 0.462 281 I N 0.368 120.717 120.570 -0.367 0.000 2.277 281 I HA -0.248 3.921 4.170 -0.000 0.000 0.243 281 I C 2.591 178.502 176.117 -0.343 0.000 1.094 281 I CA 1.177 62.181 61.300 -0.494 0.000 1.393 281 I CB -0.113 37.517 38.000 -0.617 0.000 1.078 281 I HN 0.094 nan 8.210 nan 0.000 0.417 282 R N 0.851 121.212 120.500 -0.232 0.000 2.120 282 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 282 R C 1.976 178.202 176.300 -0.123 0.000 1.123 282 R CA 1.804 57.809 56.100 -0.159 0.000 0.975 282 R CB -1.563 28.671 30.300 -0.110 0.000 0.866 282 R HN 0.728 nan 8.270 nan 0.000 0.446 283 E N -1.300 118.832 120.200 -0.114 0.000 2.435 283 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 283 E C 1.821 178.386 176.600 -0.059 0.000 1.029 283 E CA 0.751 57.112 56.400 -0.065 0.000 0.865 283 E CB -0.001 29.675 29.700 -0.040 0.000 0.833 283 E HN 0.652 nan 8.360 nan 0.000 0.510 284 M N -0.023 119.507 119.600 -0.117 0.000 2.751 284 M HA 0.140 4.619 4.480 -0.000 0.000 0.252 284 M C 1.151 177.399 176.300 -0.087 0.000 1.264 284 M CA 1.054 56.301 55.300 -0.089 0.000 1.237 284 M CB 0.011 32.527 32.600 -0.139 0.000 1.242 284 M HN 0.048 nan 8.290 nan 0.000 0.525 292 K N 4.911 125.020 120.400 -0.486 0.000 3.098 292 K HA 0.524 4.844 4.320 -0.000 0.000 0.204 292 K C -1.178 175.130 176.600 -0.487 0.000 1.210 292 K CA -0.198 55.834 56.287 -0.424 0.000 0.899 292 K CB -0.850 31.518 32.500 -0.219 0.000 1.176 292 K HN 0.460 nan 8.250 nan 0.000 0.585 293 F N 0.933 120.494 119.950 -0.648 0.000 2.204 293 F HA 0.555 5.082 4.527 -0.000 0.000 0.276 293 F C -0.147 175.541 175.800 -0.187 0.000 1.085 293 F CA 1.098 58.898 58.000 -0.333 0.000 1.160 293 F CB 0.430 39.261 39.000 -0.283 0.000 1.091 293 F HN 0.418 nan 8.300 nan 0.000 0.522 294 P HA 0.478 nan 4.420 nan 0.000 0.287 294 P C -0.262 177.076 177.300 0.064 0.000 1.788 294 P CA 0.250 63.382 63.100 0.053 0.000 1.465 294 P CB 0.877 nan 31.700 nan 0.000 1.239 295 Q N 0.454 120.280 119.800 0.044 0.000 2.592 295 Q HA 0.216 4.556 4.340 -0.000 0.000 0.219 295 Q C 1.324 177.359 176.000 0.058 0.000 0.984 295 Q CA 3.076 58.916 55.803 0.060 0.000 0.911 295 Q CB -1.202 nan 28.738 nan 0.000 0.962 295 Q HN 1.386 nan 8.270 nan 0.000 0.532 296 I N -3.800 116.801 120.570 0.052 0.000 4.565 296 I HA 0.880 5.050 4.170 -0.000 0.000 0.195 296 I C 1.278 177.424 176.117 0.048 0.000 0.882 296 I CA 0.465 61.792 61.300 0.044 0.000 1.698 296 I CB -0.143 nan 38.000 nan 0.000 1.208 296 I HN 1.271 nan 8.210 nan 0.000 0.380 297 K N -0.313 120.107 120.400 0.033 0.000 4.278 297 K HA 0.458 4.778 4.320 -0.000 0.000 0.306 297 K C 0.365 176.977 176.600 0.021 0.000 1.041 297 K CA 1.285 57.587 56.287 0.025 0.000 0.957 297 K CB -2.679 29.842 32.500 0.035 0.000 1.522 297 K HN 2.718 nan 8.250 nan 0.000 0.437 298 A N 0.249 123.075 122.820 0.011 0.000 2.409 298 A HA 0.697 5.017 4.320 -0.000 0.000 0.246 298 A C 0.768 178.328 177.584 -0.040 0.000 1.099 298 A CA 0.870 52.908 52.037 0.002 0.000 0.789 298 A CB 0.047 19.049 19.000 0.003 0.000 1.053 298 A HN 2.499 nan 8.150 nan 0.000 0.503 299 H N 0.512 119.536 119.070 -0.077 0.000 2.589 299 H HA 0.675 5.231 4.556 -0.000 0.000 0.335 299 H C -2.903 172.274 175.328 -0.252 0.000 1.019 299 H CA -1.796 54.137 56.048 -0.192 0.000 1.213 299 H CB 0.691 nan 29.762 nan 0.000 1.472 299 H HN 0.775 nan 8.280 nan 0.000 0.508 300 P HA 0.278 nan 4.420 nan 0.000 0.279 300 P C -0.120 177.006 177.300 -0.289 0.000 1.252 300 P CA -0.310 62.687 63.100 -0.172 0.000 0.811 300 P CB 1.833 33.477 31.700 -0.094 0.000 1.035 301 W N -0.199 121.102 121.300 0.001 0.000 3.517 301 W HA -0.018 4.641 4.660 -0.000 0.000 0.234 301 W C 2.099 178.652 176.519 0.057 0.000 0.972 301 W CA 0.332 57.689 57.345 0.020 0.000 2.002 301 W CB -0.314 29.178 29.460 0.054 0.000 1.018 301 W HN 0.126 nan 8.180 nan 0.000 0.712 302 T N 1.006 115.785 114.554 0.375 0.000 2.946 302 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 302 T C 1.154 175.969 174.700 0.192 0.000 1.104 302 T CA 1.200 63.454 62.100 0.257 0.000 1.114 302 T CB -0.223 68.741 68.868 0.160 0.000 0.867 302 T HN 0.075 nan 8.240 nan 0.000 0.513 303 K N 0.415 120.886 120.400 0.118 0.000 2.374 303 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 303 K C 1.669 178.231 176.600 -0.064 0.000 1.023 303 K CA -0.004 56.301 56.287 0.030 0.000 1.103 303 K CB 0.464 32.965 32.500 0.001 0.000 0.848 303 K HN 0.177 nan 8.250 nan 0.000 0.528 304 V N 0.898 120.720 119.914 -0.153 0.000 2.591 304 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 304 V C 0.842 176.589 176.094 -0.577 0.000 1.053 304 V CA 1.279 63.298 62.300 -0.468 0.000 1.068 304 V CB -0.365 30.996 31.823 -0.771 0.000 0.689 304 V HN 0.045 nan 8.190 nan 0.000 0.462 305 F N -0.604 119.364 119.950 0.031 0.000 2.518 305 F HA 0.704 5.231 4.527 -0.000 0.000 0.338 305 F C 0.928 176.725 175.800 -0.005 0.000 1.065 305 F CA -1.072 56.928 58.000 -0.001 0.000 1.012 305 F CB 0.018 39.010 39.000 -0.014 0.000 1.297 305 F HN -0.078 nan 8.300 nan 0.000 0.489 306 R N 0.522 121.144 120.500 0.204 0.000 2.734 306 R HA 0.188 4.528 4.340 -0.000 0.000 0.266 306 R C -2.239 174.118 176.300 0.094 0.000 1.044 306 R CA -1.061 55.101 56.100 0.103 0.000 1.128 306 R CB -1.649 28.697 30.300 0.077 0.000 1.010 306 R HN 0.535 nan 8.270 nan 0.000 0.461 307 P HA -0.116 nan 4.420 nan 0.000 0.222 307 P C 1.505 178.827 177.300 0.037 0.000 1.147 307 P CA 1.743 64.873 63.100 0.049 0.000 0.790 307 P CB 0.248 31.969 31.700 0.034 0.000 0.780 308 R N -0.602 119.917 120.500 0.031 0.000 2.240 308 R HA 0.079 4.419 4.340 -0.000 0.000 0.203 308 R C 1.185 177.485 176.300 -0.000 0.000 1.011 308 R CA 0.801 56.910 56.100 0.015 0.000 1.007 308 R CB -1.893 28.416 30.300 0.014 0.000 0.911 308 R HN 0.193 nan 8.270 nan 0.000 0.468 309 T N 3.479 118.032 114.554 -0.003 0.000 2.656 309 T HA 0.124 4.474 4.350 -0.000 0.000 0.263 309 T C -2.301 172.344 174.700 -0.091 0.000 1.017 309 T CA -0.469 61.592 62.100 -0.067 0.000 1.216 309 T CB 0.613 69.431 68.868 -0.083 0.000 0.989 309 T HN 0.272 nan 8.240 nan 0.000 0.507 310 P HA 0.018 nan 4.420 nan 0.000 0.260 310 P C -1.396 175.825 177.300 -0.131 0.000 1.185 310 P CA -1.230 61.829 63.100 -0.067 0.000 0.763 310 P CB 0.277 31.984 31.700 0.010 0.000 0.776 311 P HA -0.267 nan 4.420 nan 0.000 0.214 311 P C 1.220 178.439 177.300 -0.135 0.000 1.169 311 P CA 1.865 64.911 63.100 -0.091 0.000 0.908 311 P CB -0.041 31.636 31.700 -0.039 0.000 0.791 312 E N 0.620 120.781 120.200 -0.065 0.000 2.331 312 E HA -0.142 4.207 4.350 -0.000 0.000 0.199 312 E C 1.954 178.416 176.600 -0.230 0.000 1.008 312 E CA 1.535 57.928 56.400 -0.013 0.000 0.843 312 E CB -1.386 28.383 29.700 0.114 0.000 0.761 312 E HN 0.278 nan 8.360 nan 0.000 0.507 313 A N 1.406 123.928 122.820 -0.497 0.000 1.968 313 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 313 A C 2.365 179.403 177.584 -0.910 0.000 1.169 313 A CA 0.850 52.127 52.037 -1.266 0.000 0.638 313 A CB -0.425 17.857 19.000 -1.198 0.000 0.812 313 A HN 0.226 nan 8.150 nan 0.000 0.446 314 I N -0.563 119.627 120.570 -0.633 0.000 2.333 314 I HA -0.168 4.002 4.170 -0.000 0.000 0.246 314 I C 2.955 178.753 176.117 -0.532 0.000 1.106 314 I CA 0.832 61.787 61.300 -0.574 0.000 1.411 314 I CB -0.364 37.455 38.000 -0.303 0.000 1.082 314 I HN 0.347 nan 8.210 nan 0.000 0.420 315 A N 1.134 123.738 122.820 -0.361 0.000 1.883 315 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 315 A C 2.268 179.652 177.584 -0.333 0.000 1.186 315 A CA 1.681 53.559 52.037 -0.264 0.000 0.624 315 A CB -0.911 18.055 19.000 -0.057 0.000 0.822 315 A HN 0.391 nan 8.150 nan 0.000 0.444 316 L N -0.354 120.585 121.223 -0.473 0.000 2.079 316 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 316 L C 2.471 179.043 176.870 -0.497 0.000 1.081 316 L CA 2.127 56.532 54.840 -0.725 0.000 0.752 316 L CB -0.989 40.439 42.059 -1.053 0.000 0.896 316 L HN 0.462 nan 8.230 nan 0.000 0.433 317 C N -0.381 118.587 119.300 -0.553 0.000 2.413 317 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 317 C C 3.174 177.869 174.990 -0.491 0.000 1.236 317 C CA 1.343 60.067 59.018 -0.489 0.000 1.735 317 C CB -1.139 26.260 27.740 -0.568 0.000 2.031 317 C HN 0.831 nan 8.230 nan 0.000 0.474 318 S N 0.020 115.271 115.700 -0.749 0.000 2.474 318 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 318 S C 1.582 176.096 174.600 -0.142 0.000 0.997 318 S CA 0.950 58.843 58.200 -0.512 0.000 0.949 318 S CB -0.341 62.401 63.200 -0.763 0.000 0.766 318 S HN 0.523 nan 8.310 nan 0.000 0.517 319 R N 0.389 120.792 120.500 -0.161 0.000 2.317 319 R HA 0.459 4.799 4.340 -0.000 0.000 0.208 319 R C 1.426 177.721 176.300 -0.009 0.000 0.914 319 R CA 0.114 56.186 56.100 -0.047 0.000 1.060 319 R CB -0.639 29.637 30.300 -0.039 0.000 1.015 319 R HN 0.474 nan 8.270 nan 0.000 0.498 320 L N -0.601 120.601 121.223 -0.035 0.000 2.453 320 L HA 0.242 4.582 4.340 -0.000 0.000 0.190 320 L C 0.743 177.650 176.870 0.061 0.000 1.093 320 L CA 0.099 54.958 54.840 0.033 0.000 0.834 320 L CB -0.103 41.965 42.059 0.015 0.000 1.090 320 L HN -0.074 nan 8.230 nan 0.000 0.489 321 L N 2.042 123.223 121.223 -0.070 0.000 2.382 321 L HA 0.113 4.453 4.340 -0.000 0.000 0.259 321 L C -0.427 176.561 176.870 0.197 0.000 1.291 321 L CA 0.164 54.875 54.840 -0.216 0.000 1.176 321 L CB -0.471 41.457 42.059 -0.218 0.000 1.373 321 L HN 0.186 nan 8.230 nan 0.000 0.426 322 E N -0.075 120.365 120.200 0.399 0.000 2.234 322 E HA 0.214 4.563 4.350 -0.000 0.000 0.266 322 E C 0.006 176.806 176.600 0.335 0.000 0.877 322 E CA -0.578 56.005 56.400 0.306 0.000 0.758 322 E CB 1.202 31.044 29.700 0.235 0.000 1.170 322 E HN 0.176 nan 8.360 nan 0.000 0.415 323 Y N 1.552 122.011 120.300 0.265 0.000 2.040 323 Y HA -0.187 4.363 4.550 -0.000 0.000 0.275 323 Y C 1.289 177.223 175.900 0.057 0.000 1.171 323 Y CA 1.433 59.595 58.100 0.103 0.000 1.123 323 Y CB -0.469 38.023 38.460 0.052 0.000 0.963 323 Y HN 0.379 nan 8.280 nan 0.000 0.493 324 T N 3.218 117.924 114.554 0.252 0.000 2.771 324 T HA 0.010 4.360 4.350 -0.000 0.000 0.277 324 T C -1.622 173.163 174.700 0.141 0.000 0.919 324 T CA -0.887 61.301 62.100 0.147 0.000 1.163 324 T CB 0.580 69.522 68.868 0.123 0.000 0.876 324 T HN 0.104 nan 8.240 nan 0.000 0.545 325 P HA -0.189 nan 4.420 nan 0.000 0.214 325 P C 1.885 179.257 177.300 0.120 0.000 1.169 325 P CA 1.439 64.614 63.100 0.125 0.000 0.908 325 P CB -0.179 31.578 31.700 0.095 0.000 0.791 326 T N -3.299 111.309 114.554 0.090 0.000 2.996 326 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 326 T C 1.636 176.386 174.700 0.083 0.000 1.126 326 T CA 1.210 63.356 62.100 0.077 0.000 1.103 326 T CB -0.951 67.950 68.868 0.055 0.000 0.870 326 T HN 0.076 nan 8.240 nan 0.000 0.528 327 A N 0.903 123.784 122.820 0.102 0.000 2.195 327 A HA 0.322 4.641 4.320 -0.000 0.000 0.210 327 A C 1.270 178.921 177.584 0.111 0.000 1.165 327 A CA -0.487 51.611 52.037 0.101 0.000 0.806 327 A CB -0.089 18.979 19.000 0.114 0.000 0.847 327 A HN 0.488 nan 8.150 nan 0.000 0.482 328 R N 0.001 120.582 120.500 0.135 0.000 2.491 328 R HA 0.336 4.676 4.340 -0.000 0.000 0.283 328 R C -0.641 175.722 176.300 0.106 0.000 1.072 328 R CA -0.737 55.449 56.100 0.144 0.000 1.048 328 R CB 0.385 30.808 30.300 0.205 0.000 0.983 328 R HN 0.182 nan 8.270 nan 0.000 0.450 329 L N 1.639 122.905 121.223 0.071 0.000 2.503 329 L HA -0.045 4.295 4.340 -0.000 0.000 0.287 329 L C 1.044 177.943 176.870 0.048 0.000 1.252 329 L CA 0.907 55.767 54.840 0.033 0.000 0.835 329 L CB 0.124 42.166 42.059 -0.030 0.000 1.099 329 L HN 0.775 nan 8.230 nan 0.000 0.516 330 T N -0.630 113.944 114.554 0.034 0.000 2.922 330 T HA 0.388 4.738 4.350 -0.000 0.000 0.285 330 T C -1.873 172.831 174.700 0.007 0.000 1.005 330 T CA -1.773 60.366 62.100 0.065 0.000 1.061 330 T CB 1.295 70.204 68.868 0.067 0.000 1.007 330 T HN 0.421 nan 8.240 nan 0.000 0.502 331 P HA -0.127 nan 4.420 nan 0.000 0.216 331 P C 1.585 178.860 177.300 -0.042 0.000 1.157 331 P CA 0.569 63.684 63.100 0.026 0.000 0.880 331 P CB -0.010 31.708 31.700 0.030 0.000 0.791 332 L N -0.305 120.921 121.223 0.005 0.000 2.093 332 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 332 L C 2.089 178.950 176.870 -0.015 0.000 1.085 332 L CA 1.869 56.715 54.840 0.010 0.000 0.755 332 L CB -1.042 41.026 42.059 0.015 0.000 0.904 332 L HN -0.046 nan 8.230 nan 0.000 0.435 333 E N -0.864 119.321 120.200 -0.025 0.000 2.106 333 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 333 E C 2.202 178.794 176.600 -0.013 0.000 0.984 333 E CA 0.960 57.356 56.400 -0.008 0.000 0.806 333 E CB -0.267 29.433 29.700 0.000 0.000 0.750 333 E HN 0.613 nan 8.360 nan 0.000 0.458 334 A N 0.781 123.502 122.820 -0.166 0.000 1.902 334 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 334 A C 2.378 179.960 177.584 -0.003 0.000 1.181 334 A CA 1.203 53.037 52.037 -0.339 0.000 0.623 334 A CB -0.891 17.316 19.000 -1.321 0.000 0.818 334 A HN 0.376 nan 8.150 nan 0.000 0.443 335 C N -0.974 118.310 119.300 -0.026 0.000 2.419 335 C HA 0.097 4.557 4.460 -0.000 0.000 0.281 335 C C 2.806 178.014 174.990 0.364 0.000 1.336 335 C CA 0.762 59.855 59.018 0.124 0.000 1.770 335 C CB -1.288 26.475 27.740 0.038 0.000 1.929 335 C HN 0.666 nan 8.230 nan 0.000 0.509 336 A N -1.277 121.691 122.820 0.247 0.000 2.337 336 A HA 0.101 4.421 4.320 -0.000 0.000 0.227 336 A C 0.676 178.401 177.584 0.235 0.000 1.259 336 A CA 0.085 52.254 52.037 0.220 0.000 0.870 336 A CB -0.698 18.358 19.000 0.094 0.000 0.927 336 A HN 0.758 nan 8.150 nan 0.000 0.497 337 H N 0.111 119.329 119.070 0.248 0.000 2.629 337 H HA 0.207 4.763 4.556 -0.000 0.000 0.357 337 H C 0.984 176.397 175.328 0.141 0.000 1.121 337 H CA 0.581 56.722 56.048 0.156 0.000 1.406 337 H CB 1.283 31.115 29.762 0.116 0.000 1.456 337 H HN 0.252 nan 8.280 nan 0.000 0.579 338 S N 3.956 119.567 115.700 -0.149 0.000 2.387 338 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 338 S C 1.795 176.458 174.600 0.105 0.000 1.035 338 S CA 1.267 59.454 58.200 -0.022 0.000 1.014 338 S CB -0.398 62.726 63.200 -0.126 0.000 0.836 338 S HN 0.671 nan 8.310 nan 0.000 0.466 339 F N 1.440 121.431 119.950 0.067 0.000 2.287 339 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 339 F C 0.954 176.573 175.800 -0.302 0.000 1.069 339 F CA 0.770 58.642 58.000 -0.213 0.000 1.372 339 F CB -0.406 38.313 39.000 -0.468 0.000 1.056 339 F HN 0.136 nan 8.300 nan 0.000 0.523 340 F N -0.426 119.511 119.950 -0.022 0.000 2.678 340 F HA 0.152 4.679 4.527 -0.000 0.000 0.305 340 F C 1.742 177.490 175.800 -0.087 0.000 1.090 340 F CA -0.419 57.503 58.000 -0.131 0.000 1.272 340 F CB -0.674 38.379 39.000 0.089 0.000 1.060 340 F HN -0.172 nan 8.300 nan 0.000 0.576 341 D N 0.776 121.223 120.400 0.078 0.000 2.123 341 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 341 D C 2.158 178.470 176.300 0.020 0.000 0.992 341 D CA 1.420 55.453 54.000 0.054 0.000 0.833 341 D CB -0.264 40.548 40.800 0.021 0.000 0.954 341 D HN 0.440 nan 8.370 nan 0.000 0.455 342 E N 0.479 120.657 120.200 -0.037 0.000 2.160 342 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 342 E C 1.987 178.572 176.600 -0.024 0.000 0.991 342 E CA 0.609 56.980 56.400 -0.049 0.000 0.810 342 E CB -0.146 29.492 29.700 -0.104 0.000 0.742 342 E HN 0.283 nan 8.360 nan 0.000 0.466 343 L N -0.039 121.169 121.223 -0.024 0.000 2.376 343 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 343 L C 2.371 179.342 176.870 0.168 0.000 1.133 343 L CA 0.675 55.502 54.840 -0.023 0.000 0.816 343 L CB -0.197 41.740 42.059 -0.203 0.000 0.933 343 L HN 0.071 nan 8.230 nan 0.000 0.449 344 R N -0.535 120.067 120.500 0.171 0.000 2.317 344 R HA 0.020 4.360 4.340 -0.000 0.000 0.208 344 R C 0.429 176.844 176.300 0.191 0.000 0.914 344 R CA -0.116 56.108 56.100 0.206 0.000 1.060 344 R CB 0.067 30.422 30.300 0.092 0.000 1.015 344 R HN 0.211 nan 8.270 nan 0.000 0.498 345 D N 2.167 122.630 120.400 0.105 0.000 2.339 345 D HA 0.018 4.658 4.640 -0.000 0.000 0.256 345 D C -1.462 174.804 176.300 -0.056 0.000 1.214 345 D CA -1.784 52.233 54.000 0.028 0.000 0.877 345 D CB 1.460 42.251 40.800 -0.014 0.000 1.111 345 D HN -0.012 nan 8.370 nan 0.000 0.478 346 P HA -0.163 nan 4.420 nan 0.000 0.221 346 P C 0.314 177.442 177.300 -0.286 0.000 1.141 346 P CA 1.138 63.832 63.100 -0.676 0.000 0.794 346 P CB 0.223 31.411 31.700 -0.854 0.000 0.764 347 N N -0.979 117.625 118.700 -0.161 0.000 2.353 347 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 347 N C 0.487 175.954 175.510 -0.070 0.000 1.098 347 N CA -0.323 52.667 53.050 -0.100 0.000 0.872 347 N CB 0.235 38.676 38.487 -0.077 0.000 0.970 347 N HN -0.030 nan 8.380 nan 0.000 0.467 348 V N 1.234 121.112 119.914 -0.059 0.000 2.901 348 V HA 0.049 4.169 4.120 -0.000 0.000 0.307 348 V C 0.006 176.075 176.094 -0.041 0.000 1.084 348 V CA 0.688 62.960 62.300 -0.047 0.000 1.184 348 V CB 1.006 32.810 31.823 -0.032 0.000 0.941 348 V HN 0.109 nan 8.190 nan 0.000 0.493 349 K N 3.756 124.126 120.400 -0.049 0.000 2.499 349 K HA 0.635 4.955 4.320 -0.000 0.000 0.277 349 K C -1.392 175.178 176.600 -0.050 0.000 1.025 349 K CA -0.632 55.633 56.287 -0.037 0.000 0.900 349 K CB 1.608 34.089 32.500 -0.032 0.000 1.494 349 K HN 0.629 nan 8.250 nan 0.000 0.442 350 L N 3.386 124.594 121.223 -0.026 0.000 2.357 350 L HA 0.434 4.773 4.340 -0.000 0.000 0.273 350 L C -1.343 175.517 176.870 -0.017 0.000 1.080 350 L CA -1.931 52.895 54.840 -0.023 0.000 0.803 350 L CB 1.287 43.374 42.059 0.048 0.000 1.174 350 L HN 0.602 nan 8.230 nan 0.000 0.443 351 P HA -0.176 nan 4.420 nan 0.000 0.226 351 P C 0.745 178.074 177.300 0.048 0.000 1.146 351 P CA 1.294 64.394 63.100 -0.001 0.000 0.773 351 P CB 0.059 31.766 31.700 0.011 0.000 0.772 352 N N -0.396 118.347 118.700 0.072 0.000 2.244 352 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 352 N C 1.467 177.001 175.510 0.040 0.000 1.016 352 N CA 1.196 54.289 53.050 0.072 0.000 0.866 352 N CB -0.074 38.467 38.487 0.089 0.000 0.980 352 N HN 0.135 nan 8.380 nan 0.000 0.430 353 G N 0.872 109.687 108.800 0.025 0.000 2.279 353 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.223 353 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.223 353 G C 0.205 175.112 174.900 0.012 0.000 1.015 353 G CA 0.267 45.374 45.100 0.013 0.000 0.621 353 G HN 0.594 nan 8.290 nan 0.000 0.506 354 R N 1.027 121.540 120.500 0.022 0.000 2.543 354 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 354 R C -0.753 175.557 176.300 0.017 0.000 1.067 354 R CA -0.364 55.748 56.100 0.020 0.000 1.142 354 R CB 0.575 30.891 30.300 0.026 0.000 1.110 354 R HN 0.034 nan 8.270 nan 0.000 0.549 355 D N 1.523 121.932 120.400 0.015 0.000 2.423 355 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 355 D C -0.036 176.275 176.300 0.017 0.000 1.142 355 D CA 0.426 54.435 54.000 0.015 0.000 0.884 355 D CB 0.924 41.735 40.800 0.018 0.000 1.199 355 D HN 0.633 nan 8.370 nan 0.000 0.438 356 T N -0.044 114.517 114.554 0.012 0.000 2.900 356 T HA 0.331 4.681 4.350 -0.000 0.000 0.307 356 T C -1.945 172.750 174.700 -0.009 0.000 1.065 356 T CA -1.224 60.876 62.100 -0.000 0.000 1.105 356 T CB 0.777 69.632 68.868 -0.022 0.000 0.979 356 T HN 0.191 nan 8.240 nan 0.000 0.544 357 P HA 0.335 nan 4.420 nan 0.000 0.286 357 P C -0.409 176.838 177.300 -0.088 0.000 1.293 357 P CA -0.664 62.414 63.100 -0.038 0.000 0.770 357 P CB 0.222 31.907 31.700 -0.026 0.000 1.206 358 A N 0.170 122.932 122.820 -0.097 0.000 2.545 358 A HA 0.141 4.461 4.320 -0.000 0.000 0.253 358 A C 0.594 178.034 177.584 -0.239 0.000 1.074 358 A CA 0.249 52.202 52.037 -0.141 0.000 0.760 358 A CB -0.906 18.012 19.000 -0.136 0.000 1.005 358 A HN 0.468 nan 8.150 nan 0.000 0.506 359 L N 1.600 122.565 121.223 -0.430 0.000 2.854 359 L HA 0.339 4.679 4.340 -0.000 0.000 0.249 359 L C 0.702 177.153 176.870 -0.698 0.000 1.091 359 L CA 1.098 55.551 54.840 -0.646 0.000 0.935 359 L CB -0.100 41.202 42.059 -1.261 0.000 1.367 359 L HN 0.724 nan 8.230 nan 0.000 0.524 360 F N -0.489 119.464 119.950 0.006 0.000 2.661 360 F HA 0.284 4.811 4.527 -0.000 0.000 0.306 360 F C 1.027 176.852 175.800 0.042 0.000 1.094 360 F CA -0.724 57.328 58.000 0.088 0.000 1.254 360 F CB -0.578 38.496 39.000 0.123 0.000 1.040 360 F HN 0.104 nan 8.300 nan 0.000 0.562 361 N N 1.251 119.935 118.700 -0.027 0.000 3.210 361 N HA -0.040 4.700 4.740 -0.000 0.000 0.314 361 N C -0.572 174.903 175.510 -0.059 0.000 1.291 361 N CA -0.039 53.003 53.050 -0.014 0.000 1.202 361 N CB -0.941 37.499 38.487 -0.078 0.000 1.475 361 N HN 0.049 nan 8.380 nan 0.000 0.554 362 F N 0.983 120.980 119.950 0.077 0.000 2.459 362 F HA 0.164 4.690 4.527 -0.000 0.000 0.346 362 F C 1.758 177.599 175.800 0.068 0.000 1.128 362 F CA -0.090 57.958 58.000 0.081 0.000 1.268 362 F CB 0.757 39.820 39.000 0.105 0.000 1.161 362 F HN 0.138 nan 8.300 nan 0.000 0.583 363 T N -2.063 112.667 114.554 0.294 0.000 2.949 363 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 363 T C 0.923 175.740 174.700 0.194 0.000 1.034 363 T CA -0.595 61.625 62.100 0.200 0.000 1.018 363 T CB 1.408 70.382 68.868 0.177 0.000 1.135 363 T HN 0.532 nan 8.240 nan 0.000 0.532 364 T N 0.748 115.378 114.554 0.127 0.000 2.684 364 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 364 T C 1.942 176.687 174.700 0.075 0.000 1.036 364 T CA 1.889 64.038 62.100 0.083 0.000 1.148 364 T CB -0.541 68.358 68.868 0.052 0.000 0.863 364 T HN 0.746 nan 8.240 nan 0.000 0.436 365 Q N 1.586 121.437 119.800 0.085 0.000 2.112 365 Q HA -0.176 4.163 4.340 -0.000 0.000 0.206 365 Q C 2.038 178.077 176.000 0.065 0.000 0.987 365 Q CA 2.139 57.955 55.803 0.022 0.000 0.858 365 Q CB -0.432 28.341 28.738 0.058 0.000 0.905 365 Q HN 0.713 nan 8.270 nan 0.000 0.420 366 E N -1.002 119.336 120.200 0.229 0.000 2.208 366 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 366 E C 1.435 178.168 176.600 0.223 0.000 0.988 366 E CA 0.825 57.416 56.400 0.319 0.000 0.828 366 E CB 0.021 30.021 29.700 0.499 0.000 0.763 366 E HN 0.506 nan 8.360 nan 0.000 0.478 367 L N 0.401 121.711 121.223 0.145 0.000 2.554 367 L HA 0.050 4.390 4.340 -0.000 0.000 0.225 367 L C 2.309 179.181 176.870 0.004 0.000 1.104 367 L CA 0.453 55.314 54.840 0.035 0.000 0.866 367 L CB 0.041 42.094 42.059 -0.011 0.000 1.047 367 L HN 0.110 nan 8.230 nan 0.000 0.468 368 S N -0.078 115.624 115.700 0.004 0.000 2.423 368 S HA -0.262 4.207 4.470 -0.000 0.000 0.238 368 S C 2.134 176.719 174.600 -0.025 0.000 1.028 368 S CA 1.621 59.806 58.200 -0.026 0.000 1.000 368 S CB -0.767 62.395 63.200 -0.063 0.000 0.797 368 S HN 0.591 nan 8.310 nan 0.000 0.487 369 S N 1.706 117.399 115.700 -0.012 0.000 2.383 369 S HA -0.047 4.422 4.470 -0.000 0.000 0.227 369 S C 0.803 175.399 174.600 -0.008 0.000 1.026 369 S CA 0.868 59.066 58.200 -0.003 0.000 0.981 369 S CB -0.643 62.570 63.200 0.021 0.000 0.818 369 S HN 0.825 nan 8.310 nan 0.000 0.472 370 N N 0.431 119.121 118.700 -0.018 0.000 2.976 370 N HA 0.245 4.985 4.740 -0.000 0.000 0.220 370 N C -2.924 172.561 175.510 -0.043 0.000 1.428 370 N CA -1.020 52.015 53.050 -0.025 0.000 0.748 370 N CB 1.025 39.500 38.487 -0.020 0.000 1.484 370 N HN -0.128 nan 8.380 nan 0.000 0.578 371 P HA -0.118 nan 4.420 nan 0.000 0.216 371 P C -1.582 175.686 177.300 -0.055 0.000 1.157 371 P CA 1.368 64.441 63.100 -0.046 0.000 0.880 371 P CB -0.431 31.252 31.700 -0.029 0.000 0.791 372 P HA -0.184 nan 4.420 nan 0.000 0.218 372 P C 1.229 178.495 177.300 -0.056 0.000 1.150 372 P CA 1.135 64.210 63.100 -0.042 0.000 0.841 372 P CB -0.539 31.143 31.700 -0.031 0.000 0.784 373 L N -0.738 120.442 121.223 -0.072 0.000 2.129 373 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 373 L C 2.406 179.198 176.870 -0.130 0.000 1.087 373 L CA 1.825 56.609 54.840 -0.093 0.000 0.757 373 L CB -1.975 40.016 42.059 -0.113 0.000 0.896 373 L HN -0.057 nan 8.230 nan 0.000 0.434 374 A N -1.284 121.447 122.820 -0.149 0.000 2.009 374 A HA -0.320 3.999 4.320 -0.000 0.000 0.222 374 A C 2.403 179.928 177.584 -0.098 0.000 1.175 374 A CA 2.476 54.421 52.037 -0.154 0.000 0.651 374 A CB -1.062 17.879 19.000 -0.097 0.000 0.815 374 A HN 0.452 nan 8.150 nan 0.000 0.459 375 T N -0.391 114.119 114.554 -0.074 0.000 2.881 375 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 375 T C 1.617 176.284 174.700 -0.055 0.000 1.068 375 T CA 1.563 63.628 62.100 -0.058 0.000 1.131 375 T CB -0.302 68.538 68.868 -0.046 0.000 0.871 375 T HN 0.537 nan 8.240 nan 0.000 0.479 376 I N -0.578 119.963 120.570 -0.048 0.000 2.947 376 I HA 0.057 4.227 4.170 -0.000 0.000 0.263 376 I C 1.761 177.887 176.117 0.014 0.000 1.130 376 I CA 0.162 61.451 61.300 -0.018 0.000 1.448 376 I CB -0.154 37.848 38.000 0.003 0.000 1.222 376 I HN 0.085 nan 8.210 nan 0.000 0.453 377 L N 1.232 122.450 121.223 -0.009 0.000 2.081 377 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 377 L C 1.045 178.053 176.870 0.230 0.000 1.080 377 L CA 1.697 56.581 54.840 0.073 0.000 0.754 377 L CB -0.539 41.260 42.059 -0.433 0.000 0.893 377 L HN 0.148 nan 8.230 nan 0.000 0.433 378 I N 1.849 122.440 120.570 0.035 0.000 2.337 378 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 378 I C -2.005 173.970 176.117 -0.237 0.000 1.041 378 I CA -1.822 59.453 61.300 -0.043 0.000 1.199 378 I CB 1.272 39.279 38.000 0.011 0.000 1.370 378 I HN -0.026 nan 8.210 nan 0.000 0.470 379 P HA 0.179 nan 4.420 nan 0.000 0.272 379 P C -2.290 174.718 177.300 -0.488 0.000 1.223 379 P CA -1.248 61.542 63.100 -0.517 0.000 0.784 379 P CB 0.463 31.686 31.700 -0.796 0.000 0.923 380 P HA -0.210 nan 4.420 nan 0.000 0.218 380 P C 1.288 178.495 177.300 -0.156 0.000 1.152 380 P CA 1.988 64.991 63.100 -0.161 0.000 0.857 380 P CB -0.538 31.123 31.700 -0.064 0.000 0.787 381 H N -2.195 116.799 119.070 -0.126 0.000 2.525 381 H HA 0.456 5.012 4.556 -0.000 0.000 0.275 381 H C 1.028 176.296 175.328 -0.101 0.000 0.984 381 H CA 0.197 56.187 56.048 -0.097 0.000 1.264 381 H CB -1.016 28.695 29.762 -0.087 0.000 1.432 381 H HN 0.009 nan 8.280 nan 0.000 0.549 382 A N 0.000 122.441 122.820 -0.631 0.000 2.254 382 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 382 A CA 0.000 51.836 52.037 -0.335 0.000 0.836 382 A CB 0.000 18.702 19.000 -0.497 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486