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 3cnl_1_A DATA FIRST_RESID 9 DATA SEQUENCE EKAKRQIKDL LRLVNTVVEV RDARAPFATS AYGVDFSRKE TIILLNKVDI DATA SEQUENCE ADEKTTKKWV EFFKKQGKRV ITTHKGEPRK VLLKKLSFDR LARVLIVGVP DATA SEQUENCE NTGKSTIINK LKGKRAXXXX XXXXXXKGIQ WFSLENGVKI LDTPGILYKN DATA SEQUENCE IFSEDLAAKL LLVGSLPVER IEDQRIFERA FEIFARSIGI ESSFSEFFED DATA SEQUENCE FARKRGLLKK GGVPDIERAL MLFFTEVAQG KAGRVSFERP EDI 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.635 176.600 0.058 0.000 1.382 9 E CA 0.000 56.426 56.400 0.044 0.000 0.976 9 E CB 0.000 29.721 29.700 0.035 0.000 0.812 10 K N 0.849 121.258 120.400 0.016 0.000 2.360 10 K HA 0.124 4.463 4.320 0.032 0.000 0.201 10 K C 0.395 177.014 176.600 0.031 0.000 1.046 10 K CA 1.214 57.511 56.287 0.018 0.000 0.940 10 K CB 0.185 32.685 32.500 0.000 0.000 0.748 10 K HN 0.106 nan 8.250 nan 0.000 0.465 11 A N 0.824 123.675 122.820 0.052 0.000 2.466 11 A HA 0.577 4.916 4.320 0.032 0.000 0.291 11 A C 0.235 177.890 177.584 0.118 0.000 1.234 11 A CA -0.398 51.678 52.037 0.066 0.000 0.752 11 A CB 0.458 19.487 19.000 0.048 0.000 1.153 11 A HN 0.221 nan 8.150 nan 0.000 0.458 12 K N 0.455 120.917 120.400 0.103 0.000 10.392 12 K HA -0.376 3.963 4.320 0.032 0.000 0.519 12 K C 1.938 178.560 176.600 0.037 0.000 0.376 12 K CA 2.566 58.889 56.287 0.060 0.000 1.951 12 K CB -1.047 31.487 32.500 0.055 0.000 0.744 12 K HN 0.849 nan 8.250 nan 0.000 1.160 13 R N 1.236 121.755 120.500 0.032 0.000 2.115 13 R HA -0.130 4.229 4.340 0.032 0.000 0.230 13 R C 2.258 178.574 176.300 0.026 0.000 1.111 13 R CA 2.025 58.139 56.100 0.022 0.000 0.976 13 R CB -0.365 29.944 30.300 0.016 0.000 0.870 13 R HN 0.571 nan 8.270 nan 0.000 0.445 14 Q N 0.625 120.446 119.800 0.035 0.000 2.123 14 Q HA -0.069 4.290 4.340 0.032 0.000 0.199 14 Q C 2.031 178.053 176.000 0.036 0.000 0.966 14 Q CA 1.050 56.873 55.803 0.033 0.000 0.845 14 Q CB 0.168 28.930 28.738 0.040 0.000 0.907 14 Q HN 0.371 nan 8.270 nan 0.000 0.439 15 I N 1.483 122.083 120.570 0.050 0.000 2.208 15 I HA -0.302 3.887 4.170 0.032 0.000 0.245 15 I C 2.121 178.276 176.117 0.062 0.000 1.097 15 I CA 1.463 62.801 61.300 0.064 0.000 1.363 15 I CB -1.086 36.966 38.000 0.085 0.000 1.051 15 I HN 0.234 nan 8.210 nan 0.000 0.413 16 K N 0.728 121.155 120.400 0.046 0.000 2.063 16 K HA -0.187 4.152 4.320 0.032 0.000 0.208 16 K C 1.636 178.256 176.600 0.034 0.000 1.048 16 K CA 1.320 57.630 56.287 0.038 0.000 0.928 16 K CB -0.521 31.991 32.500 0.021 0.000 0.713 16 K HN 0.387 nan 8.250 nan 0.000 0.442 17 D N 0.899 121.315 120.400 0.026 0.000 2.178 17 D HA -0.091 4.568 4.640 0.032 0.000 0.202 17 D C 2.070 178.379 176.300 0.015 0.000 0.974 17 D CA 0.733 54.745 54.000 0.019 0.000 0.841 17 D CB -0.056 40.751 40.800 0.013 0.000 0.953 17 D HN 0.151 nan 8.370 nan 0.000 0.478 18 L N 0.016 121.246 121.223 0.012 0.000 2.179 18 L HA -0.090 4.269 4.340 0.032 0.000 0.208 18 L C 2.162 179.038 176.870 0.010 0.000 1.096 18 L CA 0.141 54.974 54.840 -0.010 0.000 0.779 18 L CB -0.108 41.937 42.059 -0.023 0.000 0.922 18 L HN 0.040 nan 8.230 nan 0.000 0.443 19 L N 0.079 121.327 121.223 0.043 0.000 2.131 19 L HA -0.150 4.209 4.340 0.032 0.000 0.210 19 L C 2.637 179.543 176.870 0.061 0.000 1.092 19 L CA 1.592 56.472 54.840 0.066 0.000 0.759 19 L CB -0.877 41.244 42.059 0.104 0.000 0.903 19 L HN 0.185 nan 8.230 nan 0.000 0.435 20 R N -1.006 119.525 120.500 0.052 0.000 2.189 20 R HA -0.067 4.292 4.340 0.032 0.000 0.223 20 R C 1.956 178.299 176.300 0.072 0.000 1.092 20 R CA 0.721 56.852 56.100 0.052 0.000 0.989 20 R CB -0.226 30.099 30.300 0.041 0.000 0.876 20 R HN 0.359 nan 8.270 nan 0.000 0.457 21 L N 0.876 122.154 121.223 0.092 0.000 2.478 21 L HA 0.034 4.393 4.340 0.032 0.000 0.223 21 L C 0.871 177.892 176.870 0.252 0.000 1.140 21 L CA 0.184 55.133 54.840 0.180 0.000 0.842 21 L CB -0.025 42.132 42.059 0.164 0.000 0.953 21 L HN -0.011 nan 8.230 nan 0.000 0.452 22 V N -3.547 116.459 119.914 0.152 0.000 3.074 22 V HA 0.475 4.614 4.120 0.032 0.000 0.314 22 V C -0.068 176.059 176.094 0.055 0.000 1.117 22 V CA -0.564 61.816 62.300 0.135 0.000 1.014 22 V CB 1.884 33.767 31.823 0.100 0.000 1.057 22 V HN 0.233 nan 8.190 nan 0.000 0.438 23 N N -0.658 118.053 118.700 0.018 0.000 2.166 23 N HA 0.243 5.002 4.740 0.032 0.000 0.213 23 N C 0.015 175.521 175.510 -0.007 0.000 1.222 23 N CA 0.149 53.200 53.050 0.001 0.000 0.900 23 N CB 0.937 39.414 38.487 -0.017 0.000 1.055 23 N HN 0.739 nan 8.380 nan 0.000 0.515 24 T N 0.056 114.595 114.554 -0.025 0.000 2.912 24 T HA 0.598 4.967 4.350 0.032 0.000 0.299 24 T C -1.336 173.320 174.700 -0.072 0.000 1.052 24 T CA -0.574 61.507 62.100 -0.031 0.000 0.996 24 T CB 2.614 71.465 68.868 -0.028 0.000 1.070 24 T HN -0.161 nan 8.240 nan 0.000 0.465 25 V N 2.657 122.505 119.914 -0.110 0.000 2.525 25 V HA 0.447 4.586 4.120 0.032 0.000 0.299 25 V C -0.525 175.464 176.094 -0.175 0.000 1.034 25 V CA -0.782 61.375 62.300 -0.238 0.000 0.863 25 V CB 2.025 33.507 31.823 -0.568 0.000 0.999 25 V HN 0.755 nan 8.190 nan 0.000 0.423 26 V N 4.263 124.109 119.914 -0.113 0.000 2.318 26 V HA 0.321 4.460 4.120 0.032 0.000 0.271 26 V C 0.344 176.365 176.094 -0.121 0.000 1.030 26 V CA -0.417 61.850 62.300 -0.056 0.000 0.844 26 V CB 1.291 33.151 31.823 0.063 0.000 1.015 26 V HN 0.931 nan 8.190 nan 0.000 0.460 27 E N 4.433 124.546 120.200 -0.145 0.000 2.052 27 E HA 0.298 4.667 4.350 0.032 0.000 0.283 27 E C -0.916 175.649 176.600 -0.059 0.000 1.071 27 E CA -0.440 55.894 56.400 -0.111 0.000 0.851 27 E CB 1.235 30.882 29.700 -0.087 0.000 1.066 27 E HN 0.522 nan 8.360 nan 0.000 0.396 28 V N 6.746 126.639 119.914 -0.035 0.000 2.353 28 V HA 0.261 4.400 4.120 0.032 0.000 0.264 28 V C 0.418 176.503 176.094 -0.015 0.000 1.049 28 V CA -0.186 62.102 62.300 -0.021 0.000 0.896 28 V CB 0.422 32.240 31.823 -0.007 0.000 1.025 28 V HN 0.619 nan 8.190 nan 0.000 0.475 29 R N 2.489 122.973 120.500 -0.028 0.000 2.828 29 R HA 0.460 4.819 4.340 0.032 0.000 0.264 29 R C -0.684 175.601 176.300 -0.025 0.000 1.022 29 R CA -0.968 55.114 56.100 -0.030 0.000 1.021 29 R CB 1.618 31.879 30.300 -0.065 0.000 1.163 29 R HN 0.580 nan 8.270 nan 0.000 0.494 30 D N 0.649 121.037 120.400 -0.020 0.000 2.249 30 D HA 0.152 4.811 4.640 0.032 0.000 0.246 30 D C 0.565 176.828 176.300 -0.063 0.000 1.114 30 D CA -0.068 53.928 54.000 -0.007 0.000 0.854 30 D CB 1.840 42.665 40.800 0.041 0.000 1.132 30 D HN 0.609 nan 8.370 nan 0.000 0.461 31 A N 4.892 127.678 122.820 -0.057 0.000 2.070 31 A HA -0.158 4.181 4.320 0.032 0.000 0.220 31 A C 1.950 179.449 177.584 -0.142 0.000 1.159 31 A CA 0.988 52.968 52.037 -0.095 0.000 0.656 31 A CB -0.118 18.872 19.000 -0.017 0.000 0.800 31 A HN 0.655 nan 8.150 nan 0.000 0.453 32 R N -0.966 119.471 120.500 -0.105 0.000 2.236 32 R HA 0.189 4.548 4.340 0.032 0.000 0.208 32 R C 0.501 176.765 176.300 -0.060 0.000 1.036 32 R CA 0.840 56.838 56.100 -0.169 0.000 1.001 32 R CB -0.044 30.067 30.300 -0.315 0.000 0.896 32 R HN 0.394 nan 8.270 nan 0.000 0.464 33 A N 0.496 123.283 122.820 -0.056 0.000 3.409 33 A HA 0.334 4.673 4.320 0.032 0.000 0.282 33 A C -2.335 175.116 177.584 -0.221 0.000 1.064 33 A CA -1.052 50.961 52.037 -0.041 0.000 0.889 33 A CB 0.798 19.897 19.000 0.164 0.000 1.251 33 A HN -0.088 nan 8.150 nan 0.000 0.538 34 P HA -0.078 nan 4.420 nan 0.000 0.220 34 P C 1.085 178.262 177.300 -0.204 0.000 1.148 34 P CA 0.958 63.721 63.100 -0.562 0.000 0.803 34 P CB 0.056 31.111 31.700 -1.076 0.000 0.782 35 F N 0.219 120.012 119.950 -0.261 0.000 2.149 35 F HA 0.084 4.630 4.527 0.031 0.000 0.294 35 F C 2.479 178.296 175.800 0.027 0.000 1.095 35 F CA 0.522 58.523 58.000 0.002 0.000 1.276 35 F CB -1.681 37.368 39.000 0.080 0.000 1.023 35 F HN -0.127 nan 8.300 nan 0.000 0.480 36 A N -0.196 122.740 122.820 0.193 0.000 1.908 36 A HA -0.218 4.121 4.320 0.032 0.000 0.218 36 A C 1.980 179.621 177.584 0.095 0.000 1.181 36 A CA 2.398 54.505 52.037 0.116 0.000 0.627 36 A CB -1.477 17.568 19.000 0.075 0.000 0.818 36 A HN 0.400 nan 8.150 nan 0.000 0.445 37 T N -1.338 113.261 114.554 0.075 0.000 3.206 37 T HA 0.300 4.669 4.350 0.032 0.000 0.253 37 T C 0.648 175.396 174.700 0.080 0.000 1.042 37 T CA 0.412 62.547 62.100 0.057 0.000 0.931 37 T CB -0.822 68.061 68.868 0.025 0.000 1.029 37 T HN 0.566 nan 8.240 nan 0.000 0.564 38 S N 0.768 116.553 115.700 0.142 0.000 2.585 38 S HA 0.573 5.062 4.470 0.032 0.000 0.273 38 S C 0.771 175.483 174.600 0.186 0.000 1.339 38 S CA -0.444 57.866 58.200 0.183 0.000 1.028 38 S CB 0.957 64.335 63.200 0.296 0.000 0.906 38 S HN 0.514 nan 8.310 nan 0.000 0.528 39 A N 2.385 125.321 122.820 0.194 0.000 3.117 39 A HA 0.274 4.613 4.320 0.032 0.000 0.255 39 A C -0.109 177.524 177.584 0.081 0.000 1.583 39 A CA -0.625 51.516 52.037 0.173 0.000 1.234 39 A CB -1.257 17.940 19.000 0.329 0.000 1.076 39 A HN 0.812 nan 8.150 nan 0.000 0.653 40 Y N 0.031 120.338 120.300 0.012 0.000 2.610 40 Y HA 0.278 4.848 4.550 0.033 0.000 0.332 40 Y C 1.550 177.410 175.900 -0.066 0.000 1.201 40 Y CA 1.892 59.974 58.100 -0.030 0.000 1.465 40 Y CB 0.578 39.043 38.460 0.008 0.000 1.283 40 Y HN 0.694 nan 8.280 nan 0.000 0.563 41 G N 2.488 111.256 108.800 -0.054 0.000 2.491 41 G HA2 -0.249 3.730 3.960 0.032 0.000 0.203 41 G HA3 -0.249 3.730 3.960 0.032 0.000 0.203 41 G C -0.494 174.302 174.900 -0.173 0.000 1.052 41 G CA -0.157 44.920 45.100 -0.039 0.000 0.675 41 G HN 0.949 nan 8.290 nan 0.000 0.504 42 V N 2.065 121.798 119.914 -0.301 0.000 2.481 42 V HA 0.672 4.811 4.120 0.032 0.000 0.286 42 V C -0.825 174.835 176.094 -0.723 0.000 1.042 42 V CA -0.262 61.775 62.300 -0.438 0.000 0.928 42 V CB 1.734 33.334 31.823 -0.371 0.000 0.986 42 V HN 0.315 nan 8.190 nan 0.000 0.462 43 D N 5.263 125.380 120.400 -0.472 0.000 2.347 43 D HA 0.289 4.948 4.640 0.032 0.000 0.235 43 D C -0.149 176.005 176.300 -0.243 0.000 1.149 43 D CA -0.142 53.649 54.000 -0.347 0.000 0.850 43 D CB 0.773 41.476 40.800 -0.162 0.000 1.061 43 D HN 0.485 nan 8.370 nan 0.000 0.487 44 F N 1.163 121.091 119.950 -0.037 0.000 2.654 44 F HA 0.075 4.621 4.527 0.031 0.000 0.303 44 F C 2.277 178.067 175.800 -0.018 0.000 1.099 44 F CA -0.361 57.626 58.000 -0.022 0.000 1.270 44 F CB -0.442 38.546 39.000 -0.020 0.000 1.024 44 F HN 0.302 nan 8.300 nan 0.000 0.548 45 S N -0.436 115.327 115.700 0.105 0.000 2.507 45 S HA -0.081 4.408 4.470 0.032 0.000 0.235 45 S C 1.756 176.390 174.600 0.057 0.000 0.988 45 S CA 0.554 58.792 58.200 0.063 0.000 0.944 45 S CB -0.315 62.894 63.200 0.015 0.000 0.762 45 S HN 0.422 nan 8.310 nan 0.000 0.526 46 R N 0.653 121.192 120.500 0.066 0.000 2.334 46 R HA 0.278 4.637 4.340 0.032 0.000 0.216 46 R C -0.191 176.141 176.300 0.053 0.000 0.905 46 R CA 0.208 56.338 56.100 0.050 0.000 1.064 46 R CB 0.276 30.601 30.300 0.041 0.000 1.046 46 R HN 0.268 nan 8.270 nan 0.000 0.508 47 K N 0.858 121.302 120.400 0.072 0.000 2.281 47 K HA 0.189 4.528 4.320 0.032 0.000 0.242 47 K C -0.568 176.054 176.600 0.037 0.000 0.971 47 K CA -0.949 55.368 56.287 0.049 0.000 0.834 47 K CB 1.660 34.187 32.500 0.046 0.000 1.181 47 K HN -0.236 nan 8.250 nan 0.000 0.435 48 E N 1.136 121.348 120.200 0.020 0.000 2.217 48 E HA 0.098 4.467 4.350 0.032 0.000 0.279 48 E C -1.063 175.538 176.600 0.002 0.000 1.068 48 E CA 0.220 56.633 56.400 0.022 0.000 0.882 48 E CB 0.378 30.098 29.700 0.033 0.000 1.039 48 E HN 0.341 nan 8.360 nan 0.000 0.418 49 T N 5.809 120.361 114.554 -0.002 0.000 2.794 49 T HA 0.492 4.861 4.350 0.032 0.000 0.280 49 T C 0.027 174.708 174.700 -0.032 0.000 0.987 49 T CA -0.521 61.550 62.100 -0.048 0.000 0.993 49 T CB 0.376 69.229 68.868 -0.024 0.000 0.939 49 T HN 0.387 nan 8.240 nan 0.000 0.449 50 I N 3.709 124.249 120.570 -0.049 0.000 2.362 50 I HA 0.420 4.609 4.170 0.032 0.000 0.289 50 I C -0.188 175.879 176.117 -0.082 0.000 0.994 50 I CA -0.841 60.430 61.300 -0.048 0.000 1.158 50 I CB 1.500 39.481 38.000 -0.031 0.000 1.315 50 I HN 0.469 nan 8.210 nan 0.000 0.451 51 I N 7.025 127.531 120.570 -0.107 0.000 2.337 51 I HA 0.230 4.419 4.170 0.032 0.000 0.291 51 I C -0.247 175.795 176.117 -0.125 0.000 1.046 51 I CA -0.178 61.023 61.300 -0.165 0.000 1.324 51 I CB 0.924 38.721 38.000 -0.339 0.000 1.409 51 I HN 0.415 nan 8.210 nan 0.000 0.494 52 L N 7.950 129.116 121.223 -0.094 0.000 2.280 52 L HA 0.475 4.834 4.340 0.032 0.000 0.287 52 L C -0.774 176.066 176.870 -0.050 0.000 1.023 52 L CA -0.593 54.213 54.840 -0.056 0.000 0.819 52 L CB 0.806 42.843 42.059 -0.035 0.000 1.212 52 L HN 0.543 nan 8.230 nan 0.000 0.420 53 L N 5.382 126.590 121.223 -0.024 0.000 2.288 53 L HA 0.330 4.689 4.340 0.032 0.000 0.283 53 L C -0.027 176.850 176.870 0.012 0.000 1.072 53 L CA -0.303 54.530 54.840 -0.012 0.000 0.862 53 L CB 0.544 42.621 42.059 0.030 0.000 1.245 53 L HN 0.641 nan 8.230 nan 0.000 0.432 54 N N 2.866 121.570 118.700 0.007 0.000 2.434 54 N HA 0.225 4.984 4.740 0.032 0.000 0.266 54 N C 0.041 175.578 175.510 0.045 0.000 1.223 54 N CA -0.311 52.758 53.050 0.032 0.000 0.972 54 N CB 0.699 39.201 38.487 0.025 0.000 1.207 54 N HN 0.364 nan 8.380 nan 0.000 0.525 55 K N -0.887 119.559 120.400 0.077 0.000 3.129 55 K HA -0.144 4.195 4.320 0.032 0.000 0.273 55 K C 0.917 177.539 176.600 0.038 0.000 1.123 55 K CA 0.681 57.011 56.287 0.072 0.000 0.800 55 K CB -2.346 30.185 32.500 0.052 0.000 1.238 55 K HN 0.432 nan 8.250 nan 0.000 0.492 56 V N -1.152 118.795 119.914 0.055 0.000 2.867 56 V HA -0.267 3.872 4.120 0.032 0.000 0.260 56 V C 2.188 178.238 176.094 -0.075 0.000 1.099 56 V CA 2.061 64.366 62.300 0.008 0.000 1.122 56 V CB -0.359 31.494 31.823 0.050 0.000 0.708 56 V HN 0.446 nan 8.190 nan 0.000 0.490 57 D N 2.482 122.790 120.400 -0.154 0.000 2.219 57 D HA -0.180 4.479 4.640 0.032 0.000 0.205 57 D C 1.755 177.987 176.300 -0.112 0.000 0.970 57 D CA 1.888 55.741 54.000 -0.246 0.000 0.851 57 D CB -0.293 40.267 40.800 -0.399 0.000 0.943 57 D HN 0.743 nan 8.370 nan 0.000 0.488 58 I N -3.352 117.182 120.570 -0.060 0.000 3.974 58 I HA 0.537 4.726 4.170 0.032 0.000 0.334 58 I C 0.512 176.596 176.117 -0.055 0.000 1.437 58 I CA -0.816 60.465 61.300 -0.032 0.000 1.113 58 I CB 0.524 38.528 38.000 0.007 0.000 1.063 58 I HN -0.093 nan 8.210 nan 0.000 0.400 59 A N 1.180 123.958 122.820 -0.069 0.000 2.294 59 A HA 0.416 4.755 4.320 0.032 0.000 0.330 59 A C -0.817 176.718 177.584 -0.081 0.000 1.133 59 A CA -0.433 51.545 52.037 -0.098 0.000 0.836 59 A CB 0.756 19.716 19.000 -0.066 0.000 1.190 59 A HN 0.369 nan 8.150 nan 0.000 0.492 60 D N 0.744 121.087 120.400 -0.096 0.000 2.363 60 D HA 0.110 4.769 4.640 0.032 0.000 0.263 60 D C 1.042 177.325 176.300 -0.029 0.000 1.258 60 D CA 0.377 54.339 54.000 -0.064 0.000 0.907 60 D CB 0.457 41.211 40.800 -0.075 0.000 1.107 60 D HN 0.540 nan 8.370 nan 0.000 0.495 61 E N 3.183 123.368 120.200 -0.025 0.000 2.085 61 E HA -0.260 4.109 4.350 0.032 0.000 0.194 61 E C 1.523 178.123 176.600 -0.000 0.000 0.994 61 E CA 0.839 57.234 56.400 -0.008 0.000 0.801 61 E CB 0.081 29.773 29.700 -0.013 0.000 0.743 61 E HN 0.528 nan 8.360 nan 0.000 0.453 62 K N 0.478 120.868 120.400 -0.016 0.000 2.026 62 K HA -0.140 4.199 4.320 0.032 0.000 0.208 62 K C 2.132 178.714 176.600 -0.029 0.000 1.048 62 K CA 1.742 58.014 56.287 -0.024 0.000 0.929 62 K CB -0.001 32.477 32.500 -0.037 0.000 0.713 62 K HN 0.031 nan 8.250 nan 0.000 0.439 63 T N 0.250 114.792 114.554 -0.021 0.000 2.821 63 T HA -0.092 4.277 4.350 0.032 0.000 0.267 63 T C 1.786 176.549 174.700 0.106 0.000 1.046 63 T CA 1.728 63.820 62.100 -0.014 0.000 1.139 63 T CB -0.377 68.506 68.868 0.024 0.000 0.871 63 T HN 0.331 nan 8.240 nan 0.000 0.454 64 T N 1.782 116.420 114.554 0.140 0.000 2.684 64 T HA -0.117 4.252 4.350 0.032 0.000 0.267 64 T C 2.046 176.848 174.700 0.170 0.000 1.036 64 T CA 1.427 63.647 62.100 0.201 0.000 1.148 64 T CB -0.246 68.690 68.868 0.113 0.000 0.863 64 T HN 0.215 nan 8.240 nan 0.000 0.436 65 K N 1.457 121.907 120.400 0.082 0.000 2.063 65 K HA -0.070 4.269 4.320 0.032 0.000 0.208 65 K C 2.194 178.816 176.600 0.036 0.000 1.048 65 K CA 1.348 57.670 56.287 0.059 0.000 0.928 65 K CB -0.157 32.358 32.500 0.024 0.000 0.713 65 K HN 0.053 nan 8.250 nan 0.000 0.442 66 K N -0.799 119.575 120.400 -0.044 0.000 2.147 66 K HA -0.150 4.189 4.320 0.032 0.000 0.205 66 K C 2.164 178.647 176.600 -0.195 0.000 1.049 66 K CA 1.525 57.715 56.287 -0.162 0.000 0.936 66 K CB -0.388 31.926 32.500 -0.310 0.000 0.722 66 K HN 0.342 nan 8.250 nan 0.000 0.446 67 W N 0.815 122.077 121.300 -0.064 0.000 2.381 67 W HA -0.176 4.503 4.660 0.032 0.000 0.301 67 W C 2.186 178.757 176.519 0.086 0.000 1.205 67 W CA 0.401 57.695 57.345 -0.084 0.000 1.285 67 W CB -0.527 28.921 29.460 -0.021 0.000 1.133 67 W HN -0.224 nan 8.180 nan 0.000 0.521 68 V N 0.710 120.839 119.914 0.359 0.000 2.282 68 V HA -0.339 3.800 4.120 0.032 0.000 0.249 68 V C 1.986 178.217 176.094 0.228 0.000 1.057 68 V CA 2.199 64.685 62.300 0.310 0.000 1.032 68 V CB -0.976 30.962 31.823 0.193 0.000 0.645 68 V HN 0.239 nan 8.190 nan 0.000 0.447 69 E N -0.602 119.675 120.200 0.130 0.000 2.077 69 E HA -0.245 4.124 4.350 0.032 0.000 0.193 69 E C 2.092 178.727 176.600 0.059 0.000 0.989 69 E CA 1.586 58.028 56.400 0.070 0.000 0.800 69 E CB -0.309 29.404 29.700 0.022 0.000 0.746 69 E HN 0.623 nan 8.360 nan 0.000 0.452 70 F N 1.036 120.906 119.950 -0.133 0.000 2.091 70 F HA -0.259 4.288 4.527 0.032 0.000 0.299 70 F C 1.907 177.631 175.800 -0.127 0.000 1.103 70 F CA 1.547 59.413 58.000 -0.223 0.000 1.228 70 F CB -0.212 38.501 39.000 -0.477 0.000 0.984 70 F HN -0.105 nan 8.300 nan 0.000 0.477 71 F N 0.844 120.922 119.950 0.214 0.000 2.163 71 F HA -0.068 4.478 4.527 0.031 0.000 0.297 71 F C 2.287 178.093 175.800 0.010 0.000 1.094 71 F CA 1.227 59.292 58.000 0.108 0.000 1.290 71 F CB -1.003 38.132 39.000 0.226 0.000 1.017 71 F HN -0.137 nan 8.300 nan 0.000 0.483 72 K N 0.545 121.061 120.400 0.192 0.000 2.063 72 K HA -0.202 4.137 4.320 0.032 0.000 0.208 72 K C 1.937 178.551 176.600 0.023 0.000 1.048 72 K CA 1.476 57.820 56.287 0.095 0.000 0.928 72 K CB -0.367 32.181 32.500 0.079 0.000 0.713 72 K HN 0.284 nan 8.250 nan 0.000 0.442 73 K N 1.002 121.381 120.400 -0.035 0.000 2.211 73 K HA -0.119 4.220 4.320 0.032 0.000 0.203 73 K C 1.918 178.451 176.600 -0.112 0.000 1.050 73 K CA 0.945 57.182 56.287 -0.083 0.000 0.945 73 K CB 0.051 32.481 32.500 -0.117 0.000 0.732 73 K HN 0.262 nan 8.250 nan 0.000 0.451 74 Q N -0.304 119.407 119.800 -0.148 0.000 2.482 74 Q HA 0.008 4.367 4.340 0.032 0.000 0.209 74 Q C 0.600 176.600 176.000 0.000 0.000 0.961 74 Q CA 0.565 56.312 55.803 -0.094 0.000 0.945 74 Q CB 0.477 29.162 28.738 -0.088 0.000 1.012 74 Q HN 0.502 nan 8.270 nan 0.000 0.515 75 G N 1.851 110.660 108.800 0.014 0.000 2.182 75 G HA2 -0.275 3.704 3.960 0.032 0.000 0.248 75 G HA3 -0.275 3.704 3.960 0.032 0.000 0.248 75 G C -0.273 174.659 174.900 0.053 0.000 1.042 75 G CA 0.104 45.221 45.100 0.030 0.000 0.775 75 G HN 0.191 nan 8.290 nan 0.000 0.501 76 K N -0.532 119.921 120.400 0.088 0.000 2.123 76 K HA 0.507 4.846 4.320 0.032 0.000 0.259 76 K C 0.601 177.244 176.600 0.071 0.000 0.960 76 K CA -0.938 55.405 56.287 0.094 0.000 0.872 76 K CB 1.296 33.886 32.500 0.150 0.000 1.079 76 K HN 0.207 nan 8.250 nan 0.000 0.440 77 R N 2.332 122.852 120.500 0.034 0.000 2.242 77 R HA 0.222 4.581 4.340 0.032 0.000 0.334 77 R C -1.247 175.049 176.300 -0.007 0.000 1.071 77 R CA -0.209 55.899 56.100 0.013 0.000 0.922 77 R CB 0.470 30.770 30.300 -0.000 0.000 1.023 77 R HN 0.340 nan 8.270 nan 0.000 0.458 78 V N 7.439 127.362 119.914 0.015 0.000 2.686 78 V HA 0.554 4.693 4.120 0.032 0.000 0.306 78 V C -0.721 175.385 176.094 0.020 0.000 1.065 78 V CA -0.706 61.599 62.300 0.009 0.000 0.894 78 V CB 1.763 33.642 31.823 0.093 0.000 1.004 78 V HN 0.782 nan 8.190 nan 0.000 0.424 79 I N 3.338 123.907 120.570 -0.003 0.000 3.108 79 I HA 0.967 5.156 4.170 0.032 0.000 0.312 79 I C -0.377 175.752 176.117 0.020 0.000 1.095 79 I CA -0.560 60.741 61.300 0.002 0.000 1.000 79 I CB 2.687 40.666 38.000 -0.035 0.000 1.229 79 I HN 0.678 nan 8.210 nan 0.000 0.454 80 T N -0.384 114.189 114.554 0.032 0.000 2.893 80 T HA 0.780 5.149 4.350 0.032 0.000 0.291 80 T C -0.430 174.296 174.700 0.043 0.000 1.028 80 T CA -0.606 61.523 62.100 0.048 0.000 0.995 80 T CB 1.911 70.824 68.868 0.074 0.000 1.051 80 T HN 1.006 nan 8.240 nan 0.000 0.470 81 T N 0.121 114.710 114.554 0.058 0.000 2.693 81 T HA 0.580 4.949 4.350 0.032 0.000 0.304 81 T C -2.163 172.612 174.700 0.125 0.000 1.471 81 T CA -0.661 61.469 62.100 0.050 0.000 0.993 81 T CB 1.271 70.129 68.868 -0.017 0.000 1.554 81 T HN 1.227 nan 8.240 nan 0.000 0.496 82 H N 0.130 119.205 119.070 0.008 0.000 3.014 82 H HA 0.471 5.046 4.556 0.031 0.000 0.337 82 H C 0.527 175.862 175.328 0.012 0.000 1.320 82 H CA -0.663 55.391 56.048 0.011 0.000 1.128 82 H CB 1.114 30.883 29.762 0.011 0.000 1.862 82 H HN 0.633 nan 8.280 nan 0.000 0.536 83 K N 0.665 121.119 120.400 0.090 0.000 2.107 83 K HA -0.142 4.197 4.320 0.032 0.000 0.211 83 K C 1.707 178.286 176.600 -0.034 0.000 1.049 83 K CA 2.242 58.551 56.287 0.036 0.000 0.927 83 K CB -0.581 31.978 32.500 0.098 0.000 0.714 83 K HN 0.734 nan 8.250 nan 0.000 0.452 84 G N 0.240 109.039 108.800 -0.002 0.000 3.042 84 G HA2 -0.081 3.898 3.960 0.032 0.000 0.212 84 G HA3 -0.081 3.898 3.960 0.032 0.000 0.212 84 G C -0.084 174.692 174.900 -0.207 0.000 1.166 84 G CA -0.334 44.762 45.100 -0.007 0.000 0.767 84 G HN 0.341 nan 8.290 nan 0.000 0.546 85 E N 1.480 121.330 120.200 -0.583 0.000 2.316 85 E HA 0.263 4.632 4.350 0.032 0.000 0.275 85 E C -2.284 174.208 176.600 -0.179 0.000 1.029 85 E CA -2.083 54.072 56.400 -0.408 0.000 0.871 85 E CB 1.100 30.492 29.700 -0.513 0.000 1.022 85 E HN -0.006 nan 8.360 nan 0.000 0.418 86 P HA -0.057 nan 4.420 nan 0.000 0.266 86 P C 0.163 177.436 177.300 -0.044 0.000 1.195 86 P CA 0.086 63.155 63.100 -0.052 0.000 0.768 86 P CB 0.588 32.271 31.700 -0.029 0.000 0.838 87 R N 2.555 123.040 120.500 -0.024 0.000 2.119 87 R HA -0.272 4.087 4.340 0.032 0.000 0.246 87 R C 1.352 177.652 176.300 0.000 0.000 1.146 87 R CA 2.108 58.205 56.100 -0.005 0.000 0.962 87 R CB -0.189 30.117 30.300 0.010 0.000 0.863 87 R HN 0.332 nan 8.270 nan 0.000 0.442 88 K N -0.418 119.980 120.400 -0.003 0.000 2.097 88 K HA -0.079 4.260 4.320 0.032 0.000 0.206 88 K C 1.942 178.533 176.600 -0.014 0.000 1.049 88 K CA 1.386 57.672 56.287 -0.002 0.000 0.933 88 K CB -0.371 32.129 32.500 -0.001 0.000 0.717 88 K HN 0.030 nan 8.250 nan 0.000 0.442 89 V N 1.196 121.096 119.914 -0.023 0.000 2.379 89 V HA -0.134 4.005 4.120 0.032 0.000 0.245 89 V C 2.156 178.224 176.094 -0.044 0.000 1.044 89 V CA 1.249 63.530 62.300 -0.031 0.000 1.036 89 V CB -0.455 31.347 31.823 -0.035 0.000 0.664 89 V HN 0.274 nan 8.190 nan 0.000 0.453 90 L N -0.523 120.672 121.223 -0.047 0.000 2.012 90 L HA -0.192 4.167 4.340 0.032 0.000 0.210 90 L C 2.386 179.211 176.870 -0.075 0.000 1.073 90 L CA 1.917 56.724 54.840 -0.055 0.000 0.748 90 L CB -0.206 41.832 42.059 -0.035 0.000 0.891 90 L HN 0.305 nan 8.230 nan 0.000 0.431 91 L N -0.501 120.695 121.223 -0.046 0.000 2.141 91 L HA -0.231 4.128 4.340 0.032 0.000 0.209 91 L C 2.716 179.524 176.870 -0.103 0.000 1.094 91 L CA 0.947 55.752 54.840 -0.059 0.000 0.763 91 L CB -0.553 41.519 42.059 0.021 0.000 0.908 91 L HN 0.264 nan 8.230 nan 0.000 0.437 92 K N 0.852 121.210 120.400 -0.069 0.000 2.057 92 K HA -0.166 4.173 4.320 0.032 0.000 0.206 92 K C 2.048 178.593 176.600 -0.092 0.000 1.050 92 K CA 1.389 57.637 56.287 -0.065 0.000 0.935 92 K CB 0.067 32.544 32.500 -0.038 0.000 0.715 92 K HN 0.273 nan 8.250 nan 0.000 0.439 93 K N 0.466 120.808 120.400 -0.097 0.000 2.057 93 K HA -0.095 4.244 4.320 0.032 0.000 0.207 93 K C 2.278 178.772 176.600 -0.177 0.000 1.049 93 K CA 1.193 57.417 56.287 -0.105 0.000 0.931 93 K CB -0.121 32.330 32.500 -0.081 0.000 0.714 93 K HN 0.090 nan 8.250 nan 0.000 0.440 94 L N 0.689 121.741 121.223 -0.285 0.000 2.093 94 L HA -0.082 4.277 4.340 0.032 0.000 0.208 94 L C 0.748 177.287 176.870 -0.552 0.000 1.085 94 L CA 0.327 54.842 54.840 -0.541 0.000 0.755 94 L CB -0.297 41.191 42.059 -0.952 0.000 0.904 94 L HN 0.061 nan 8.230 nan 0.000 0.435 95 S N 0.305 115.779 115.700 -0.377 0.000 3.292 95 S HA -0.191 4.298 4.470 0.032 0.000 0.360 95 S C 0.013 174.528 174.600 -0.141 0.000 0.930 95 S CA -0.009 58.073 58.200 -0.197 0.000 1.317 95 S CB -1.330 61.807 63.200 -0.106 0.000 0.920 95 S HN 0.118 nan 8.310 nan 0.000 0.540 96 F N 1.701 121.642 119.950 -0.015 0.000 2.518 96 F HA 0.225 4.771 4.527 0.031 0.000 0.359 96 F C 1.178 176.963 175.800 -0.025 0.000 1.118 96 F CA -1.123 56.863 58.000 -0.023 0.000 1.287 96 F CB 0.326 39.309 39.000 -0.029 0.000 1.132 96 F HN 0.342 nan 8.300 nan 0.000 0.587 97 D N 1.743 122.259 120.400 0.193 0.000 2.382 97 D HA 0.074 4.733 4.640 0.032 0.000 0.240 97 D C 1.446 177.778 176.300 0.054 0.000 1.146 97 D CA -0.202 53.849 54.000 0.085 0.000 0.897 97 D CB 0.789 41.622 40.800 0.055 0.000 1.197 97 D HN 0.589 nan 8.370 nan 0.000 0.432 98 R N 2.195 122.707 120.500 0.020 0.000 2.127 98 R HA -0.114 4.245 4.340 0.032 0.000 0.238 98 R C 1.396 177.670 176.300 -0.044 0.000 1.134 98 R CA 1.221 57.316 56.100 -0.008 0.000 0.975 98 R CB -0.568 29.724 30.300 -0.012 0.000 0.865 98 R HN 0.467 nan 8.270 nan 0.000 0.447 99 L N 1.303 122.499 121.223 -0.045 0.000 2.612 99 L HA 0.298 4.657 4.340 0.032 0.000 0.230 99 L C 0.695 177.500 176.870 -0.109 0.000 1.140 99 L CA -0.419 54.375 54.840 -0.078 0.000 0.896 99 L CB -0.114 41.909 42.059 -0.059 0.000 1.065 99 L HN 0.209 nan 8.230 nan 0.000 0.447 100 A N 1.340 124.096 122.820 -0.107 0.000 2.511 100 A HA 0.350 4.689 4.320 0.032 0.000 0.242 100 A C 0.141 177.577 177.584 -0.247 0.000 1.069 100 A CA 0.216 52.158 52.037 -0.159 0.000 0.763 100 A CB 0.053 18.942 19.000 -0.186 0.000 1.001 100 A HN 0.400 nan 8.150 nan 0.000 0.498 101 R N 1.663 122.038 120.500 -0.208 0.000 2.451 101 R HA 0.514 4.873 4.340 0.032 0.000 0.307 101 R C -1.525 174.751 176.300 -0.041 0.000 0.965 101 R CA -0.511 55.484 56.100 -0.175 0.000 0.865 101 R CB 2.081 32.251 30.300 -0.217 0.000 1.174 101 R HN 0.444 nan 8.270 nan 0.000 0.455 102 V N 4.276 124.159 119.914 -0.051 0.000 2.459 102 V HA 0.403 4.542 4.120 0.032 0.000 0.295 102 V C -0.655 175.397 176.094 -0.070 0.000 1.029 102 V CA -0.947 61.259 62.300 -0.156 0.000 0.874 102 V CB 1.819 33.366 31.823 -0.459 0.000 0.985 102 V HN 0.506 nan 8.190 nan 0.000 0.438 103 L N 5.980 127.155 121.223 -0.081 0.000 2.296 103 L HA 0.598 4.957 4.340 0.032 0.000 0.286 103 L C -0.498 176.317 176.870 -0.091 0.000 1.023 103 L CA -0.046 54.737 54.840 -0.095 0.000 0.812 103 L CB 1.123 43.130 42.059 -0.087 0.000 1.223 103 L HN 0.410 nan 8.230 nan 0.000 0.421 104 I N 6.277 126.811 120.570 -0.059 0.000 2.371 104 I HA 0.373 4.562 4.170 0.032 0.000 0.290 104 I C 0.056 176.143 176.117 -0.050 0.000 1.028 104 I CA -0.142 61.136 61.300 -0.035 0.000 1.345 104 I CB 1.041 39.049 38.000 0.013 0.000 1.407 104 I HN 0.449 nan 8.210 nan 0.000 0.501 105 V N 5.423 125.296 119.914 -0.067 0.000 3.078 105 V HA 1.016 5.155 4.120 0.032 0.000 0.311 105 V C -0.195 175.891 176.094 -0.014 0.000 1.138 105 V CA -0.035 62.243 62.300 -0.037 0.000 1.007 105 V CB 2.228 34.038 31.823 -0.022 0.000 1.045 105 V HN 0.999 nan 8.190 nan 0.000 0.432 106 G N 2.047 110.847 108.800 0.000 0.000 2.316 106 G HA2 0.524 4.503 3.960 0.032 0.000 0.296 106 G HA3 0.524 4.503 3.960 0.032 0.000 0.296 106 G C -0.976 173.894 174.900 -0.051 0.000 1.399 106 G CA 0.064 45.163 45.100 -0.001 0.000 0.833 106 G HN 1.676 nan 8.290 nan 0.000 0.565 107 V N -1.740 118.147 119.914 -0.045 0.000 3.264 107 V HA 0.699 4.838 4.120 0.032 0.000 0.304 107 V C -2.136 173.894 176.094 -0.107 0.000 1.086 107 V CA -1.692 60.546 62.300 -0.103 0.000 1.090 107 V CB 0.676 32.474 31.823 -0.042 0.000 1.112 107 V HN 0.581 nan 8.190 nan 0.000 0.472 108 P HA 0.177 nan 4.420 nan 0.000 0.266 108 P C 0.270 177.560 177.300 -0.016 0.000 1.195 108 P CA 1.047 64.106 63.100 -0.070 0.000 0.768 108 P CB 0.106 31.794 31.700 -0.021 0.000 0.838 109 N N -0.286 118.414 118.700 -0.001 0.000 2.984 109 N HA -0.166 4.593 4.740 0.032 0.000 0.227 109 N C 0.705 176.228 175.510 0.022 0.000 0.903 109 N CA 1.751 54.812 53.050 0.019 0.000 0.995 109 N CB -2.032 36.473 38.487 0.030 0.000 1.065 109 N HN 0.490 nan 8.380 nan 0.000 0.585 110 T N -3.309 111.252 114.554 0.012 0.000 3.118 110 T HA 0.398 4.767 4.350 0.032 0.000 0.260 110 T C 1.441 176.153 174.700 0.020 0.000 1.139 110 T CA 1.196 63.307 62.100 0.018 0.000 1.085 110 T CB 0.158 69.030 68.868 0.008 0.000 0.934 110 T HN 1.146 nan 8.240 nan 0.000 0.518 111 G N 1.130 109.941 108.800 0.019 0.000 2.145 111 G HA2 -0.169 3.810 3.960 0.032 0.000 0.145 111 G HA3 -0.169 3.810 3.960 0.032 0.000 0.145 111 G C 0.621 175.533 174.900 0.019 0.000 1.017 111 G CA 0.067 45.180 45.100 0.023 0.000 0.682 111 G HN 0.491 nan 8.290 nan 0.000 0.504 112 K N 0.494 120.901 120.400 0.013 0.000 2.062 112 K HA 0.043 4.382 4.320 0.032 0.000 0.205 112 K C 2.554 179.166 176.600 0.020 0.000 1.051 112 K CA 1.531 57.826 56.287 0.014 0.000 0.941 112 K CB -0.166 32.335 32.500 0.003 0.000 0.719 112 K HN 0.265 nan 8.250 nan 0.000 0.440 113 S N 0.629 116.338 115.700 0.014 0.000 2.368 113 S HA -0.107 4.382 4.470 0.032 0.000 0.224 113 S C 2.019 176.623 174.600 0.006 0.000 1.029 113 S CA 1.576 59.782 58.200 0.010 0.000 0.988 113 S CB -0.308 62.896 63.200 0.006 0.000 0.838 113 S HN 0.327 nan 8.310 nan 0.000 0.462 114 T N 2.725 117.285 114.554 0.010 0.000 2.708 114 T HA 0.011 4.380 4.350 0.032 0.000 0.266 114 T C 1.744 176.450 174.700 0.010 0.000 1.037 114 T CA 1.105 63.210 62.100 0.008 0.000 1.146 114 T CB -0.417 68.460 68.868 0.016 0.000 0.865 114 T HN 0.302 nan 8.240 nan 0.000 0.435 115 I N 0.547 121.131 120.570 0.023 0.000 2.179 115 I HA -0.148 4.041 4.170 0.032 0.000 0.242 115 I C 2.266 178.419 176.117 0.061 0.000 1.088 115 I CA 1.341 62.664 61.300 0.040 0.000 1.357 115 I CB -0.405 37.624 38.000 0.049 0.000 1.051 115 I HN 0.217 nan 8.210 nan 0.000 0.409 116 I N 0.835 121.443 120.570 0.063 0.000 2.208 116 I HA -0.317 3.872 4.170 0.032 0.000 0.245 116 I C 2.196 178.273 176.117 -0.067 0.000 1.097 116 I CA 1.338 62.682 61.300 0.073 0.000 1.363 116 I CB -0.582 37.465 38.000 0.079 0.000 1.051 116 I HN 0.312 nan 8.210 nan 0.000 0.413 117 N N 0.961 119.622 118.700 -0.065 0.000 2.104 117 N HA -0.215 4.544 4.740 0.032 0.000 0.190 117 N C 1.751 177.205 175.510 -0.092 0.000 1.024 117 N CA 1.241 54.230 53.050 -0.101 0.000 0.853 117 N CB -0.351 38.101 38.487 -0.059 0.000 1.008 117 N HN 0.346 nan 8.380 nan 0.000 0.424 118 K N 0.300 120.676 120.400 -0.040 0.000 2.002 118 K HA -0.091 4.248 4.320 0.032 0.000 0.209 118 K C 1.722 178.320 176.600 -0.003 0.000 1.048 118 K CA 0.894 57.169 56.287 -0.019 0.000 0.930 118 K CB -0.136 32.363 32.500 -0.002 0.000 0.714 118 K HN -0.049 nan 8.250 nan 0.000 0.438 119 L N 1.736 122.988 121.223 0.048 0.000 2.043 119 L HA -0.196 4.163 4.340 0.032 0.000 0.212 119 L C 2.378 179.283 176.870 0.058 0.000 1.075 119 L CA 1.787 56.730 54.840 0.171 0.000 0.752 119 L CB -0.753 41.545 42.059 0.400 0.000 0.891 119 L HN 0.209 nan 8.230 nan 0.000 0.432 120 K N -1.425 118.741 120.400 -0.390 0.000 1.980 120 K HA 0.134 4.473 4.320 0.032 0.000 0.208 120 K C 1.157 177.590 176.600 -0.278 0.000 1.043 120 K CA 1.050 56.872 56.287 -0.776 0.000 0.938 120 K CB -0.233 31.638 32.500 -1.048 0.000 0.724 120 K HN 0.369 nan 8.250 nan 0.000 0.438 121 G N 0.311 108.995 108.800 -0.194 0.000 2.512 121 G HA2 -0.313 3.666 3.960 0.032 0.000 0.240 121 G HA3 -0.313 3.666 3.960 0.032 0.000 0.240 121 G C 0.134 174.974 174.900 -0.099 0.000 1.246 121 G CA 0.247 45.286 45.100 -0.101 0.000 0.919 121 G HN 0.300 nan 8.290 nan 0.000 0.577 122 K N 0.662 121.027 120.400 -0.057 0.000 2.525 122 K HA 0.029 4.368 4.320 0.032 0.000 0.192 122 K C 1.696 178.272 176.600 -0.040 0.000 1.029 122 K CA 0.292 56.553 56.287 -0.044 0.000 1.029 122 K CB 0.047 32.533 32.500 -0.023 0.000 0.814 122 K HN 0.449 nan 8.250 nan 0.000 0.503 123 R N 0.407 120.878 120.500 -0.048 0.000 2.726 123 R HA 0.249 4.608 4.340 0.032 0.000 0.272 123 R C -0.591 175.681 176.300 -0.046 0.000 1.097 123 R CA 0.137 56.223 56.100 -0.024 0.000 1.198 123 R CB 0.663 30.971 30.300 0.013 0.000 1.114 123 R HN 0.021 nan 8.270 nan 0.000 0.550 136 G N 1.003 109.795 108.800 -0.013 0.000 2.562 136 G HA2 -0.293 3.686 3.960 0.032 0.000 0.250 136 G HA3 -0.293 3.686 3.960 0.032 0.000 0.250 136 G C -0.389 174.475 174.900 -0.060 0.000 1.269 136 G CA -0.231 44.850 45.100 -0.032 0.000 0.919 136 G HN 0.311 nan 8.290 nan 0.000 0.574 137 I N 1.530 122.037 120.570 -0.104 0.000 2.710 137 I HA 0.278 4.467 4.170 0.032 0.000 0.286 137 I C 0.867 176.847 176.117 -0.229 0.000 1.181 137 I CA 0.514 61.710 61.300 -0.174 0.000 1.430 137 I CB 0.689 38.539 38.000 -0.250 0.000 1.367 137 I HN 0.410 nan 8.210 nan 0.000 0.577 138 Q N 4.300 123.987 119.800 -0.189 0.000 2.257 138 Q HA 0.386 4.745 4.340 0.032 0.000 0.262 138 Q C -1.171 174.714 176.000 -0.190 0.000 0.997 138 Q CA -0.601 55.127 55.803 -0.124 0.000 0.873 138 Q CB 1.648 30.395 28.738 0.015 0.000 1.312 138 Q HN 0.562 nan 8.270 nan 0.000 0.450 139 W N 2.249 123.563 121.300 0.023 0.000 2.375 139 W HA 0.446 5.126 4.660 0.033 0.000 0.336 139 W C 0.120 176.695 176.519 0.093 0.000 1.160 139 W CA -0.556 56.779 57.345 -0.017 0.000 1.266 139 W CB 0.473 29.884 29.460 -0.082 0.000 1.195 139 W HN 0.445 nan 8.180 nan 0.000 0.599 140 F N -0.269 119.814 119.950 0.222 0.000 2.579 140 F HA 0.871 5.417 4.527 0.031 0.000 0.324 140 F C -0.364 175.506 175.800 0.118 0.000 1.058 140 F CA -1.615 56.464 58.000 0.132 0.000 0.944 140 F CB 1.073 40.116 39.000 0.072 0.000 1.245 140 F HN 0.078 nan 8.300 nan 0.000 0.477 141 S N 2.556 118.349 115.700 0.154 0.000 2.501 141 S HA 0.649 5.138 4.470 0.032 0.000 0.301 141 S C -0.214 174.446 174.600 0.099 0.000 1.096 141 S CA -0.804 57.401 58.200 0.009 0.000 1.063 141 S CB 1.453 64.655 63.200 0.003 0.000 1.042 141 S HN 0.631 nan 8.310 nan 0.000 0.494 142 L N 1.823 123.067 121.223 0.034 0.000 2.470 142 L HA 0.250 4.609 4.340 0.032 0.000 0.243 142 L C 1.909 178.818 176.870 0.066 0.000 1.227 142 L CA -0.309 54.589 54.840 0.096 0.000 0.824 142 L CB 0.128 42.243 42.059 0.093 0.000 1.175 142 L HN 0.757 nan 8.230 nan 0.000 0.503 143 E N 0.539 120.780 120.200 0.068 0.000 2.077 143 E HA -0.229 4.140 4.350 0.032 0.000 0.193 143 E C 1.366 177.982 176.600 0.027 0.000 0.989 143 E CA 1.758 58.185 56.400 0.045 0.000 0.800 143 E CB -0.225 29.501 29.700 0.044 0.000 0.746 143 E HN 0.709 nan 8.360 nan 0.000 0.452 144 N N -0.793 117.924 118.700 0.028 0.000 2.515 144 N HA -0.010 4.749 4.740 0.032 0.000 0.191 144 N C 1.153 176.659 175.510 -0.007 0.000 1.182 144 N CA 0.454 53.513 53.050 0.015 0.000 0.879 144 N CB 0.571 39.073 38.487 0.026 0.000 0.984 144 N HN 0.184 nan 8.380 nan 0.000 0.453 145 G N 0.398 109.187 108.800 -0.018 0.000 2.234 145 G HA2 -0.314 3.665 3.960 0.032 0.000 0.235 145 G HA3 -0.314 3.665 3.960 0.032 0.000 0.235 145 G C 0.131 174.971 174.900 -0.100 0.000 0.997 145 G CA 0.105 45.172 45.100 -0.055 0.000 0.623 145 G HN 0.607 nan 8.290 nan 0.000 0.514 146 V N 1.094 120.954 119.914 -0.090 0.000 2.694 146 V HA 0.500 4.639 4.120 0.032 0.000 0.306 146 V C 0.417 176.364 176.094 -0.245 0.000 1.054 146 V CA 0.426 62.623 62.300 -0.170 0.000 1.161 146 V CB 0.847 32.573 31.823 -0.162 0.000 0.916 146 V HN 0.334 nan 8.190 nan 0.000 0.490 147 K N 6.307 126.514 120.400 -0.321 0.000 2.185 147 K HA 0.639 4.978 4.320 0.032 0.000 0.269 147 K C -0.836 175.634 176.600 -0.218 0.000 0.987 147 K CA -0.410 55.691 56.287 -0.310 0.000 0.865 147 K CB 1.616 33.759 32.500 -0.595 0.000 1.090 147 K HN 0.746 nan 8.250 nan 0.000 0.450 148 I N 4.162 124.516 120.570 -0.360 0.000 2.436 148 I HA 0.218 4.407 4.170 0.032 0.000 0.289 148 I C -0.179 175.751 176.117 -0.312 0.000 1.010 148 I CA -0.864 60.166 61.300 -0.451 0.000 1.098 148 I CB 1.486 38.993 38.000 -0.823 0.000 1.266 148 I HN 0.371 nan 8.210 nan 0.000 0.434 149 L N 5.701 126.780 121.223 -0.241 0.000 2.540 149 L HA -0.038 4.321 4.340 0.032 0.000 0.276 149 L C 1.175 178.003 176.870 -0.071 0.000 1.212 149 L CA 0.036 54.629 54.840 -0.412 0.000 0.893 149 L CB 0.303 42.054 42.059 -0.513 0.000 1.138 149 L HN 0.726 nan 8.230 nan 0.000 0.491 150 D N 0.082 120.497 120.400 0.025 0.000 2.349 150 D HA -0.054 4.606 4.640 0.032 0.000 0.224 150 D C 0.624 176.961 176.300 0.061 0.000 1.029 150 D CA 0.172 54.294 54.000 0.202 0.000 0.879 150 D CB -0.067 40.851 40.800 0.198 0.000 0.906 150 D HN 0.505 nan 8.370 nan 0.000 0.528 151 T N -1.759 112.783 114.554 -0.020 0.000 2.824 151 T HA 0.566 4.935 4.350 0.032 0.000 0.282 151 T C -2.960 171.719 174.700 -0.036 0.000 0.993 151 T CA -1.763 60.321 62.100 -0.026 0.000 0.967 151 T CB 2.756 71.598 68.868 -0.043 0.000 0.960 151 T HN -0.194 nan 8.240 nan 0.000 0.441 152 P HA 0.401 nan 4.420 nan 0.000 0.276 152 P C 0.279 177.564 177.300 -0.024 0.000 1.244 152 P CA -0.168 62.920 63.100 -0.020 0.000 0.801 152 P CB 0.698 32.393 31.700 -0.009 0.000 1.006 153 G N 1.627 110.413 108.800 -0.024 0.000 2.372 153 G HA2 0.520 4.499 3.960 0.032 0.000 0.283 153 G HA3 0.520 4.499 3.960 0.032 0.000 0.283 153 G C -0.392 174.491 174.900 -0.028 0.000 1.177 153 G CA -0.669 44.426 45.100 -0.008 0.000 0.842 153 G HN 0.404 nan 8.290 nan 0.000 0.503 154 I N 2.663 123.201 120.570 -0.053 0.000 2.339 154 I HA 0.224 4.413 4.170 0.032 0.000 0.290 154 I C -0.224 175.712 176.117 -0.302 0.000 0.994 154 I CA -0.717 60.467 61.300 -0.195 0.000 1.191 154 I CB 1.878 39.741 38.000 -0.229 0.000 1.343 154 I HN 0.094 nan 8.210 nan 0.000 0.458 155 L N 8.107 129.150 121.223 -0.300 0.000 2.257 155 L HA 0.415 4.774 4.340 0.032 0.000 0.290 155 L C -1.334 175.326 176.870 -0.349 0.000 1.044 155 L CA -0.372 54.346 54.840 -0.204 0.000 0.810 155 L CB 0.679 42.720 42.059 -0.030 0.000 1.193 155 L HN 0.490 nan 8.230 nan 0.000 0.425 156 Y N 5.055 125.380 120.300 0.042 0.000 2.353 156 Y HA 0.339 4.908 4.550 0.032 0.000 0.340 156 Y C 0.442 176.366 175.900 0.040 0.000 0.972 156 Y CA -0.646 57.475 58.100 0.035 0.000 1.157 156 Y CB 0.989 39.464 38.460 0.024 0.000 1.157 156 Y HN 0.468 nan 8.280 nan 0.000 0.495 157 K N 1.039 121.533 120.400 0.156 0.000 2.258 157 K HA 0.468 4.807 4.320 0.032 0.000 0.236 157 K C -0.829 175.844 176.600 0.121 0.000 1.008 157 K CA -1.143 55.221 56.287 0.127 0.000 0.869 157 K CB 1.385 33.957 32.500 0.119 0.000 1.171 157 K HN 0.552 nan 8.250 nan 0.000 0.447 158 N N 1.245 120.013 118.700 0.114 0.000 2.431 158 N HA 0.100 4.859 4.740 0.032 0.000 0.265 158 N C -1.170 174.464 175.510 0.206 0.000 1.184 158 N CA -0.308 52.814 53.050 0.120 0.000 0.943 158 N CB 0.095 38.627 38.487 0.075 0.000 1.080 158 N HN 0.547 nan 8.380 nan 0.000 0.477 159 I N 5.662 126.322 120.570 0.150 0.000 2.310 159 I HA 0.159 4.348 4.170 0.032 0.000 0.287 159 I C 0.409 176.593 176.117 0.112 0.000 1.073 159 I CA -0.623 60.738 61.300 0.101 0.000 1.216 159 I CB 0.089 38.079 38.000 -0.017 0.000 1.415 159 I HN 0.653 nan 8.210 nan 0.000 0.480 160 F N 2.618 122.532 119.950 -0.060 0.000 2.530 160 F HA 0.264 4.810 4.527 0.032 0.000 0.292 160 F C 1.094 176.857 175.800 -0.061 0.000 1.109 160 F CA -0.438 57.527 58.000 -0.058 0.000 1.450 160 F CB -0.215 38.748 39.000 -0.061 0.000 1.114 160 F HN 0.347 nan 8.300 nan 0.000 0.560 161 S N 0.274 115.448 115.700 -0.877 0.000 2.578 161 S HA 0.233 4.722 4.470 0.032 0.000 0.301 161 S C 0.746 175.109 174.600 -0.394 0.000 1.091 161 S CA -0.431 57.372 58.200 -0.663 0.000 1.032 161 S CB 2.075 64.716 63.200 -0.931 0.000 1.064 161 S HN 0.408 nan 8.310 nan 0.000 0.508 162 E N 0.943 120.982 120.200 -0.270 0.000 2.107 162 E HA -0.221 4.148 4.350 0.032 0.000 0.191 162 E C 1.136 177.613 176.600 -0.204 0.000 0.982 162 E CA 1.537 57.810 56.400 -0.212 0.000 0.809 162 E CB -0.298 29.305 29.700 -0.162 0.000 0.756 162 E HN 0.855 nan 8.360 nan 0.000 0.459 163 D N 0.015 120.297 120.400 -0.197 0.000 2.117 163 D HA -0.186 4.473 4.640 0.032 0.000 0.197 163 D C 2.091 178.298 176.300 -0.155 0.000 0.987 163 D CA 1.023 54.935 54.000 -0.145 0.000 0.829 163 D CB -0.088 40.645 40.800 -0.112 0.000 0.961 163 D HN 0.239 nan 8.370 nan 0.000 0.460 164 L N 0.388 121.472 121.223 -0.232 0.000 2.046 164 L HA 0.020 4.379 4.340 0.032 0.000 0.208 164 L C 2.158 178.935 176.870 -0.156 0.000 1.077 164 L CA 2.111 56.837 54.840 -0.189 0.000 0.747 164 L CB -1.012 40.880 42.059 -0.279 0.000 0.896 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 A N -0.401 122.303 122.820 -0.193 0.000 1.902 165 A HA -0.132 4.207 4.320 0.032 0.000 0.217 165 A C 2.465 179.927 177.584 -0.203 0.000 1.181 165 A CA 1.958 53.885 52.037 -0.183 0.000 0.623 165 A CB -1.245 17.629 19.000 -0.209 0.000 0.818 165 A HN 0.593 nan 8.150 nan 0.000 0.443 166 A N -0.307 122.389 122.820 -0.206 0.000 1.902 166 A HA -0.183 4.156 4.320 0.032 0.000 0.217 166 A C 2.130 179.589 177.584 -0.208 0.000 1.181 166 A CA 1.974 53.881 52.037 -0.216 0.000 0.623 166 A CB -0.435 18.476 19.000 -0.149 0.000 0.818 166 A HN 0.547 nan 8.150 nan 0.000 0.443 167 K N -0.447 119.866 120.400 -0.144 0.000 2.057 167 K HA 0.041 4.380 4.320 0.032 0.000 0.206 167 K C 1.824 178.355 176.600 -0.115 0.000 1.050 167 K CA 1.235 57.452 56.287 -0.116 0.000 0.935 167 K CB -0.334 32.160 32.500 -0.010 0.000 0.715 167 K HN 0.457 nan 8.250 nan 0.000 0.439 168 L N 0.729 121.897 121.223 -0.092 0.000 2.131 168 L HA -0.181 4.178 4.340 0.032 0.000 0.210 168 L C 2.340 179.150 176.870 -0.099 0.000 1.092 168 L CA 0.435 55.235 54.840 -0.068 0.000 0.759 168 L CB -0.403 41.628 42.059 -0.048 0.000 0.903 168 L HN 0.187 nan 8.230 nan 0.000 0.435 169 L N -0.010 121.111 121.223 -0.171 0.000 2.017 169 L HA -0.204 4.155 4.340 0.032 0.000 0.208 169 L C 2.308 179.056 176.870 -0.202 0.000 1.073 169 L CA 1.753 56.464 54.840 -0.215 0.000 0.745 169 L CB -0.387 41.443 42.059 -0.383 0.000 0.894 169 L HN 0.099 nan 8.230 nan 0.000 0.432 170 L N -0.770 120.282 121.223 -0.286 0.000 2.131 170 L HA -0.140 4.220 4.340 0.032 0.000 0.210 170 L C 2.085 178.838 176.870 -0.195 0.000 1.092 170 L CA 1.145 55.763 54.840 -0.371 0.000 0.759 170 L CB -0.514 40.969 42.059 -0.960 0.000 0.903 170 L HN 0.400 nan 8.230 nan 0.000 0.435 171 V N -3.615 116.258 119.914 -0.068 0.000 3.633 171 V HA 0.419 4.558 4.120 0.032 0.000 0.283 171 V C 1.368 177.495 176.094 0.054 0.000 1.305 171 V CA 0.362 62.715 62.300 0.088 0.000 1.153 171 V CB -0.510 31.391 31.823 0.131 0.000 0.950 171 V HN 0.483 nan 8.190 nan 0.000 0.432 172 G N 0.594 109.407 108.800 0.021 0.000 2.155 172 G HA2 -0.365 3.614 3.960 0.032 0.000 0.257 172 G HA3 -0.365 3.614 3.960 0.032 0.000 0.257 172 G C 0.963 175.880 174.900 0.028 0.000 0.983 172 G CA 0.944 46.064 45.100 0.033 0.000 0.676 172 G HN 0.846 nan 8.290 nan 0.000 0.528 173 S N -1.499 114.211 115.700 0.015 0.000 2.414 173 S HA 0.304 4.793 4.470 0.032 0.000 0.227 173 S C 0.991 175.605 174.600 0.023 0.000 1.022 173 S CA 1.209 59.419 58.200 0.017 0.000 0.958 173 S CB -0.041 63.164 63.200 0.010 0.000 0.797 173 S HN 0.957 nan 8.310 nan 0.000 0.493 174 L N 2.825 124.049 121.223 0.001 0.000 2.298 174 L HA 0.591 4.950 4.340 0.032 0.000 0.284 174 L C -2.752 174.117 176.870 -0.001 0.000 1.013 174 L CA -2.283 52.556 54.840 -0.001 0.000 0.824 174 L CB 1.444 43.480 42.059 -0.038 0.000 1.221 174 L HN -0.075 nan 8.230 nan 0.000 0.418 175 P HA 0.088 nan 4.420 nan 0.000 0.271 175 P C 1.002 178.335 177.300 0.054 0.000 1.216 175 P CA -0.325 62.803 63.100 0.046 0.000 0.776 175 P CB 0.878 32.608 31.700 0.050 0.000 0.881 176 V N 2.338 122.320 119.914 0.114 0.000 2.380 176 V HA -0.280 3.859 4.120 0.032 0.000 0.251 176 V C 1.875 178.081 176.094 0.186 0.000 1.063 176 V CA 2.027 64.461 62.300 0.224 0.000 1.055 176 V CB -1.105 30.871 31.823 0.256 0.000 0.657 176 V HN 0.601 nan 8.190 nan 0.000 0.455 177 E N -0.269 119.998 120.200 0.111 0.000 2.209 177 E HA -0.225 4.144 4.350 0.032 0.000 0.196 177 E C 2.297 178.924 176.600 0.046 0.000 0.993 177 E CA 0.955 57.402 56.400 0.078 0.000 0.819 177 E CB -0.277 29.456 29.700 0.054 0.000 0.745 177 E HN 0.391 nan 8.360 nan 0.000 0.477 178 R N -0.035 120.478 120.500 0.022 0.000 2.299 178 R HA 0.094 4.453 4.340 0.032 0.000 0.197 178 R C -0.154 176.112 176.300 -0.058 0.000 0.971 178 R CA 0.169 56.261 56.100 -0.013 0.000 1.030 178 R CB 0.363 30.654 30.300 -0.015 0.000 0.932 178 R HN 0.045 nan 8.270 nan 0.000 0.477 179 I N 1.300 121.821 120.570 -0.081 0.000 2.325 179 I HA 0.085 4.274 4.170 0.032 0.000 0.291 179 I C 0.432 176.453 176.117 -0.161 0.000 1.019 179 I CA 0.375 61.537 61.300 -0.229 0.000 1.302 179 I CB 1.419 39.081 38.000 -0.563 0.000 1.401 179 I HN 0.187 nan 8.210 nan 0.000 0.485 180 E N 2.405 122.509 120.200 -0.160 0.000 2.490 180 E HA 0.050 4.419 4.350 0.032 0.000 0.209 180 E C -0.160 176.381 176.600 -0.099 0.000 0.971 180 E CA 0.027 56.375 56.400 -0.087 0.000 0.988 180 E CB 0.796 30.459 29.700 -0.062 0.000 1.029 180 E HN 0.489 nan 8.360 nan 0.000 0.496 181 D N 1.063 121.356 120.400 -0.179 0.000 2.408 181 D HA 0.012 4.671 4.640 0.032 0.000 0.243 181 D C 0.776 176.945 176.300 -0.219 0.000 1.075 181 D CA -0.240 53.664 54.000 -0.159 0.000 0.832 181 D CB 1.431 42.139 40.800 -0.153 0.000 1.162 181 D HN 0.031 nan 8.370 nan 0.000 0.515 182 Q N 3.168 122.913 119.800 -0.091 0.000 2.291 182 Q HA -0.111 4.248 4.340 0.032 0.000 0.206 182 Q C 1.094 177.011 176.000 -0.138 0.000 0.976 182 Q CA 0.899 56.700 55.803 -0.003 0.000 0.875 182 Q CB 0.082 28.847 28.738 0.045 0.000 0.927 182 Q HN 0.363 nan 8.270 nan 0.000 0.450 183 R N 0.412 120.812 120.500 -0.167 0.000 2.193 183 R HA 0.000 4.359 4.340 0.032 0.000 0.229 183 R C 2.078 178.263 176.300 -0.192 0.000 1.110 183 R CA 1.321 57.317 56.100 -0.173 0.000 0.988 183 R CB -0.221 30.001 30.300 -0.129 0.000 0.871 183 R HN 0.373 nan 8.270 nan 0.000 0.458 184 I N -0.184 120.220 120.570 -0.276 0.000 2.286 184 I HA -0.233 3.956 4.170 0.032 0.000 0.245 184 I C 1.521 177.456 176.117 -0.303 0.000 1.104 184 I CA 1.144 62.245 61.300 -0.331 0.000 1.397 184 I CB -0.186 37.544 38.000 -0.450 0.000 1.072 184 I HN 0.012 nan 8.210 nan 0.000 0.417 185 F N 1.413 121.270 119.950 -0.156 0.000 2.102 185 F HA -0.192 4.332 4.527 -0.004 0.000 0.298 185 F C 2.516 178.345 175.800 0.048 0.000 1.105 185 F CA 1.313 59.278 58.000 -0.058 0.000 1.239 185 F CB -0.964 38.065 39.000 0.048 0.000 0.991 185 F HN 0.077 nan 8.300 nan 0.000 0.474 186 E N -0.371 119.758 120.200 -0.118 0.000 2.058 186 E HA -0.220 4.149 4.350 0.032 0.000 0.194 186 E C 2.439 179.123 176.600 0.139 0.000 0.997 186 E CA 0.805 57.102 56.400 -0.172 0.000 0.801 186 E CB -0.202 29.262 29.700 -0.394 0.000 0.746 186 E HN 0.094 nan 8.360 nan 0.000 0.450 187 R N 0.777 121.301 120.500 0.039 0.000 2.080 187 R HA -0.127 4.232 4.340 0.032 0.000 0.236 187 R C 2.212 178.580 176.300 0.113 0.000 1.137 187 R CA 1.613 57.739 56.100 0.043 0.000 0.943 187 R CB -0.706 29.567 30.300 -0.045 0.000 0.846 187 R HN 0.202 nan 8.270 nan 0.000 0.431 188 A N 0.122 123.010 122.820 0.113 0.000 1.883 188 A HA -0.208 4.131 4.320 0.032 0.000 0.217 188 A C 2.144 180.012 177.584 0.473 0.000 1.186 188 A CA 1.489 53.622 52.037 0.159 0.000 0.624 188 A CB -0.838 18.098 19.000 -0.106 0.000 0.822 188 A HN 0.422 nan 8.150 nan 0.000 0.444 189 F N 0.754 121.029 119.950 0.540 0.000 2.134 189 F HA -0.144 4.403 4.527 0.033 0.000 0.299 189 F C 2.184 178.204 175.800 0.367 0.000 1.097 189 F CA 2.064 60.403 58.000 0.565 0.000 1.264 189 F CB -0.398 39.027 39.000 0.708 0.000 1.001 189 F HN 0.464 nan 8.300 nan 0.000 0.479 190 E N 0.449 120.769 120.200 0.200 0.000 2.070 190 E HA -0.254 4.115 4.350 0.032 0.000 0.197 190 E C 2.300 178.898 176.600 -0.004 0.000 1.004 190 E CA 2.168 58.586 56.400 0.029 0.000 0.805 190 E CB -0.382 29.373 29.700 0.092 0.000 0.744 190 E HN 0.565 nan 8.360 nan 0.000 0.451 191 I N 0.259 120.881 120.570 0.088 0.000 2.179 191 I HA -0.240 3.949 4.170 0.032 0.000 0.242 191 I C 2.309 178.518 176.117 0.154 0.000 1.088 191 I CA 1.043 62.413 61.300 0.116 0.000 1.357 191 I CB -0.379 37.705 38.000 0.140 0.000 1.051 191 I HN 0.197 nan 8.210 nan 0.000 0.409 192 F N 1.877 121.863 119.950 0.061 0.000 2.069 192 F HA -0.285 4.263 4.527 0.035 0.000 0.298 192 F C 2.506 178.245 175.800 -0.101 0.000 1.113 192 F CA 1.644 59.693 58.000 0.081 0.000 1.214 192 F CB -0.524 38.574 39.000 0.164 0.000 0.978 192 F HN 0.014 nan 8.300 nan 0.000 0.474 193 A N 0.914 123.499 122.820 -0.393 0.000 1.883 193 A HA -0.209 4.130 4.320 0.032 0.000 0.217 193 A C 2.393 179.770 177.584 -0.344 0.000 1.186 193 A CA 1.835 53.546 52.037 -0.542 0.000 0.624 193 A CB -0.805 17.778 19.000 -0.694 0.000 0.822 193 A HN 0.458 nan 8.150 nan 0.000 0.444 194 R N -0.274 120.097 120.500 -0.214 0.000 2.091 194 R HA -0.085 4.274 4.340 0.032 0.000 0.238 194 R C 2.335 178.549 176.300 -0.142 0.000 1.136 194 R CA 1.651 57.671 56.100 -0.133 0.000 0.959 194 R CB -0.563 29.699 30.300 -0.064 0.000 0.856 194 R HN 0.515 nan 8.270 nan 0.000 0.437 195 S N 0.479 116.090 115.700 -0.149 0.000 2.481 195 S HA -0.002 4.487 4.470 0.032 0.000 0.231 195 S C 1.728 176.202 174.600 -0.211 0.000 0.996 195 S CA 0.638 58.761 58.200 -0.128 0.000 0.942 195 S CB 0.127 63.308 63.200 -0.031 0.000 0.768 195 S HN 0.298 nan 8.310 nan 0.000 0.520 196 I N -0.783 119.583 120.570 -0.339 0.000 4.288 196 I HA 0.228 4.417 4.170 0.032 0.000 0.331 196 I C 1.338 177.328 176.117 -0.213 0.000 1.322 196 I CA 0.581 61.684 61.300 -0.329 0.000 1.149 196 I CB 0.625 38.272 38.000 -0.587 0.000 1.112 196 I HN 0.420 nan 8.210 nan 0.000 0.403 197 G N 1.468 110.151 108.800 -0.195 0.000 2.238 197 G HA2 -0.215 3.764 3.960 0.032 0.000 0.217 197 G HA3 -0.215 3.764 3.960 0.032 0.000 0.217 197 G C 0.446 175.286 174.900 -0.099 0.000 0.996 197 G CA -0.136 44.894 45.100 -0.117 0.000 0.632 197 G HN 0.242 nan 8.290 nan 0.000 0.503 198 I N 1.691 122.180 120.570 -0.135 0.000 2.919 198 I HA 0.136 4.325 4.170 0.032 0.000 0.303 198 I C 0.454 176.531 176.117 -0.067 0.000 1.221 198 I CA 1.103 62.357 61.300 -0.076 0.000 1.444 198 I CB 0.377 38.305 38.000 -0.119 0.000 1.331 198 I HN 0.224 nan 8.210 nan 0.000 0.572 199 E N 4.940 125.144 120.200 0.007 0.000 2.218 199 E HA 0.529 4.898 4.350 0.032 0.000 0.263 199 E C -1.134 175.529 176.600 0.105 0.000 0.879 199 E CA -0.513 55.910 56.400 0.038 0.000 0.762 199 E CB 1.922 31.641 29.700 0.032 0.000 1.166 199 E HN 0.665 nan 8.360 nan 0.000 0.415 200 S N 0.844 116.650 115.700 0.177 0.000 2.578 200 S HA 0.352 4.841 4.470 0.032 0.000 0.272 200 S C -0.494 174.290 174.600 0.308 0.000 1.145 200 S CA -1.058 57.281 58.200 0.231 0.000 0.835 200 S CB 1.209 64.587 63.200 0.298 0.000 1.104 200 S HN 0.408 nan 8.310 nan 0.000 0.458 201 S N 1.194 117.034 115.700 0.234 0.000 2.585 201 S HA 0.410 4.899 4.470 0.032 0.000 0.273 201 S C 0.855 175.601 174.600 0.243 0.000 1.339 201 S CA -0.438 57.916 58.200 0.257 0.000 1.028 201 S CB 0.067 63.374 63.200 0.179 0.000 0.906 201 S HN 1.123 nan 8.310 nan 0.000 0.528 202 F N 3.354 123.375 119.950 0.120 0.000 2.065 202 F HA -0.139 4.402 4.527 0.023 0.000 0.298 202 F C 2.483 178.281 175.800 -0.002 0.000 1.112 202 F CA 2.419 60.357 58.000 -0.104 0.000 1.212 202 F CB -0.961 38.096 39.000 0.094 0.000 0.975 202 F HN 0.674 nan 8.300 nan 0.000 0.476 203 S N 0.025 115.834 115.700 0.180 0.000 2.359 203 S HA -0.234 4.255 4.470 0.032 0.000 0.224 203 S C 1.833 176.409 174.600 -0.041 0.000 1.035 203 S CA 1.714 59.957 58.200 0.071 0.000 1.018 203 S CB -0.459 62.834 63.200 0.156 0.000 0.876 203 S HN 0.534 nan 8.310 nan 0.000 0.448 204 E N -0.104 120.088 120.200 -0.013 0.000 2.072 204 E HA -0.107 4.263 4.350 0.032 0.000 0.191 204 E C 1.790 178.308 176.600 -0.137 0.000 0.985 204 E CA 0.914 57.288 56.400 -0.043 0.000 0.801 204 E CB -0.210 29.499 29.700 0.014 0.000 0.750 204 E HN 0.524 nan 8.360 nan 0.000 0.452 205 F N 0.338 120.064 119.950 -0.373 0.000 2.095 205 F HA -0.213 4.331 4.527 0.028 0.000 0.298 205 F C 1.671 177.007 175.800 -0.772 0.000 1.104 205 F CA 1.460 59.092 58.000 -0.613 0.000 1.232 205 F CB -0.070 38.332 39.000 -0.997 0.000 0.987 205 F HN -0.071 nan 8.300 nan 0.000 0.475 206 F N 0.165 119.823 119.950 -0.487 0.000 2.512 206 F HA -0.023 4.532 4.527 0.047 0.000 0.296 206 F C 2.451 178.069 175.800 -0.303 0.000 1.110 206 F CA 0.935 58.642 58.000 -0.489 0.000 1.446 206 F CB -0.658 37.929 39.000 -0.689 0.000 1.092 206 F HN 0.023 nan 8.300 nan 0.000 0.554 207 E N 0.641 120.766 120.200 -0.126 0.000 2.047 207 E HA -0.247 4.122 4.350 0.032 0.000 0.191 207 E C 1.676 178.193 176.600 -0.139 0.000 0.987 207 E CA 1.541 57.883 56.400 -0.096 0.000 0.799 207 E CB -0.197 29.459 29.700 -0.074 0.000 0.752 207 E HN 0.388 nan 8.360 nan 0.000 0.449 208 D N -0.440 119.829 120.400 -0.218 0.000 2.117 208 D HA -0.191 4.468 4.640 0.032 0.000 0.197 208 D C 1.961 178.089 176.300 -0.286 0.000 0.987 208 D CA 1.007 54.857 54.000 -0.250 0.000 0.829 208 D CB -0.366 40.257 40.800 -0.295 0.000 0.961 208 D HN 0.142 nan 8.370 nan 0.000 0.460 209 F N 0.783 120.400 119.950 -0.556 0.000 2.126 209 F HA -0.101 4.445 4.527 0.032 0.000 0.299 209 F C 2.194 177.847 175.800 -0.245 0.000 1.096 209 F CA 1.716 59.427 58.000 -0.482 0.000 1.255 209 F CB -0.434 38.183 39.000 -0.638 0.000 0.997 209 F HN 0.049 nan 8.300 nan 0.000 0.479 210 A N 0.216 123.034 122.820 -0.003 0.000 1.969 210 A HA -0.135 4.204 4.320 0.032 0.000 0.218 210 A C 2.307 179.828 177.584 -0.104 0.000 1.169 210 A CA 1.475 53.508 52.037 -0.007 0.000 0.635 210 A CB -0.560 18.453 19.000 0.022 0.000 0.810 210 A HN 0.439 nan 8.150 nan 0.000 0.445 211 R N -0.486 119.935 120.500 -0.133 0.000 2.055 211 R HA -0.005 4.354 4.340 0.032 0.000 0.226 211 R C 1.766 177.961 176.300 -0.175 0.000 1.135 211 R CA 1.085 57.106 56.100 -0.132 0.000 0.959 211 R CB -0.234 29.996 30.300 -0.116 0.000 0.854 211 R HN 0.212 nan 8.270 nan 0.000 0.431 212 K N 0.488 120.743 120.400 -0.242 0.000 2.360 212 K HA -0.085 4.254 4.320 0.032 0.000 0.201 212 K C 1.387 177.810 176.600 -0.294 0.000 1.046 212 K CA 0.959 57.088 56.287 -0.264 0.000 0.940 212 K CB 0.122 32.436 32.500 -0.310 0.000 0.748 212 K HN 0.064 nan 8.250 nan 0.000 0.465 213 R N -0.856 119.442 120.500 -0.337 0.000 2.476 213 R HA 0.121 4.481 4.340 0.032 0.000 0.276 213 R C 0.665 176.866 176.300 -0.165 0.000 0.941 213 R CA 0.398 56.317 56.100 -0.301 0.000 1.088 213 R CB 0.248 30.277 30.300 -0.453 0.000 1.216 213 R HN 0.277 nan 8.270 nan 0.000 0.533 214 G N 1.850 110.570 108.800 -0.133 0.000 2.221 214 G HA2 -0.258 3.721 3.960 0.032 0.000 0.265 214 G HA3 -0.258 3.721 3.960 0.032 0.000 0.265 214 G C -0.104 174.761 174.900 -0.057 0.000 1.041 214 G CA 0.082 45.133 45.100 -0.083 0.000 0.807 214 G HN 0.234 nan 8.290 nan 0.000 0.502 215 L N 0.225 121.415 121.223 -0.055 0.000 2.270 215 L HA 0.629 4.988 4.340 0.032 0.000 0.286 215 L C 0.495 177.352 176.870 -0.021 0.000 1.059 215 L CA -0.480 54.347 54.840 -0.022 0.000 0.839 215 L CB 0.805 42.869 42.059 0.009 0.000 1.221 215 L HN 0.077 nan 8.230 nan 0.000 0.431 216 L N 3.481 124.692 121.223 -0.019 0.000 2.408 216 L HA 0.545 4.904 4.340 0.032 0.000 0.268 216 L C -0.017 176.846 176.870 -0.012 0.000 0.986 216 L CA -0.795 54.034 54.840 -0.018 0.000 0.820 216 L CB 2.691 44.736 42.059 -0.023 0.000 1.303 216 L HN 0.547 nan 8.230 nan 0.000 0.411 217 K N 1.568 121.962 120.400 -0.010 0.000 2.520 217 K HA 0.421 4.760 4.320 0.032 0.000 0.256 217 K C -0.426 176.170 176.600 -0.007 0.000 1.033 217 K CA -1.020 55.263 56.287 -0.006 0.000 1.007 217 K CB 0.647 33.144 32.500 -0.005 0.000 1.330 217 K HN 0.340 nan 8.250 nan 0.000 0.507 218 K N 0.353 120.750 120.400 -0.005 0.000 2.485 218 K HA 0.014 4.353 4.320 0.032 0.000 0.277 218 K C 0.951 177.547 176.600 -0.005 0.000 0.990 218 K CA 0.921 57.206 56.287 -0.004 0.000 0.994 218 K CB 0.079 32.578 32.500 -0.003 0.000 0.906 218 K HN 0.946 nan 8.250 nan 0.000 0.488 219 G N 0.942 109.739 108.800 -0.006 0.000 2.176 219 G HA2 -0.273 3.706 3.960 0.032 0.000 0.253 219 G HA3 -0.273 3.706 3.960 0.032 0.000 0.253 219 G C 0.710 175.605 174.900 -0.009 0.000 0.979 219 G CA 0.579 45.675 45.100 -0.007 0.000 0.641 219 G HN 1.199 nan 8.290 nan 0.000 0.530 220 G N -1.716 107.078 108.800 -0.011 0.000 2.221 220 G HA2 0.035 4.014 3.960 0.032 0.000 0.265 220 G HA3 0.035 4.014 3.960 0.032 0.000 0.265 220 G C 0.297 175.187 174.900 -0.016 0.000 1.041 220 G CA 0.627 45.718 45.100 -0.014 0.000 0.807 220 G HN 1.637 nan 8.290 nan 0.000 0.502 221 V N 1.001 120.907 119.914 -0.013 0.000 2.465 221 V HA 0.368 4.507 4.120 0.032 0.000 0.279 221 V C -1.410 174.674 176.094 -0.016 0.000 1.045 221 V CA -1.663 60.629 62.300 -0.013 0.000 0.938 221 V CB 1.574 33.391 31.823 -0.009 0.000 0.986 221 V HN 0.130 nan 8.190 nan 0.000 0.467 222 P HA -0.039 nan 4.420 nan 0.000 0.260 222 P C -0.523 176.768 177.300 -0.015 0.000 1.172 222 P CA 0.238 63.324 63.100 -0.022 0.000 0.760 222 P CB 0.239 31.921 31.700 -0.030 0.000 0.773 223 D N 4.500 124.895 120.400 -0.009 0.000 2.422 223 D HA 0.050 4.709 4.640 0.032 0.000 0.227 223 D C 1.182 177.476 176.300 -0.010 0.000 1.190 223 D CA -0.176 53.820 54.000 -0.007 0.000 0.905 223 D CB 0.266 41.065 40.800 -0.001 0.000 1.034 223 D HN 0.064 nan 8.370 nan 0.000 0.507 224 I N 2.603 123.153 120.570 -0.033 0.000 2.315 224 I HA -0.167 4.022 4.170 0.032 0.000 0.248 224 I C 2.127 178.158 176.117 -0.142 0.000 1.117 224 I CA 0.737 61.989 61.300 -0.079 0.000 1.404 224 I CB -0.813 37.130 38.000 -0.094 0.000 1.071 224 I HN 0.533 nan 8.210 nan 0.000 0.419 225 E N 1.305 121.441 120.200 -0.108 0.000 2.097 225 E HA -0.244 4.126 4.350 0.032 0.000 0.196 225 E C 2.387 178.934 176.600 -0.089 0.000 1.000 225 E CA 1.461 57.786 56.400 -0.124 0.000 0.804 225 E CB 0.071 29.739 29.700 -0.053 0.000 0.740 225 E HN 0.391 nan 8.360 nan 0.000 0.454 226 R N -0.451 120.033 120.500 -0.027 0.000 2.119 226 R HA -0.003 4.356 4.340 0.032 0.000 0.222 226 R C 2.362 178.705 176.300 0.073 0.000 1.088 226 R CA 0.771 56.885 56.100 0.023 0.000 0.984 226 R CB -0.131 30.189 30.300 0.034 0.000 0.884 226 R HN 0.154 nan 8.270 nan 0.000 0.447 227 A N 1.330 124.201 122.820 0.086 0.000 1.902 227 A HA -0.150 4.189 4.320 0.032 0.000 0.217 227 A C 2.130 179.733 177.584 0.031 0.000 1.181 227 A CA 1.179 53.350 52.037 0.225 0.000 0.623 227 A CB -0.530 18.641 19.000 0.286 0.000 0.818 227 A HN 0.158 nan 8.150 nan 0.000 0.443 228 L N -1.619 119.497 121.223 -0.179 0.000 1.989 228 L HA -0.239 4.120 4.340 0.032 0.000 0.211 228 L C 2.770 179.660 176.870 0.032 0.000 1.071 228 L CA 1.976 56.639 54.840 -0.295 0.000 0.749 228 L CB -0.544 41.130 42.059 -0.640 0.000 0.890 228 L HN 0.559 nan 8.230 nan 0.000 0.431 229 M N -0.046 119.572 119.600 0.030 0.000 2.073 229 M HA -0.253 4.246 4.480 0.032 0.000 0.258 229 M C 2.073 178.447 176.300 0.124 0.000 1.070 229 M CA 2.010 57.377 55.300 0.112 0.000 1.103 229 M CB -0.515 32.130 32.600 0.075 0.000 1.321 229 M HN 0.152 nan 8.290 nan 0.000 0.405 230 L N -0.305 120.995 121.223 0.127 0.000 2.056 230 L HA -0.059 4.300 4.340 0.032 0.000 0.207 230 L C 2.153 179.091 176.870 0.113 0.000 1.078 230 L CA 1.803 56.747 54.840 0.172 0.000 0.749 230 L CB -1.262 40.975 42.059 0.297 0.000 0.901 230 L HN 0.501 nan 8.230 nan 0.000 0.433 231 F N -0.250 119.550 119.950 -0.250 0.000 2.069 231 F HA -0.256 4.287 4.527 0.027 0.000 0.298 231 F C 1.983 177.540 175.800 -0.405 0.000 1.113 231 F CA 1.770 59.394 58.000 -0.626 0.000 1.214 231 F CB -0.604 37.754 39.000 -1.071 0.000 0.978 231 F HN 0.097 nan 8.300 nan 0.000 0.474 232 F N 0.289 120.122 119.950 -0.194 0.000 2.325 232 F HA -0.086 4.458 4.527 0.027 0.000 0.299 232 F C 2.509 178.201 175.800 -0.180 0.000 1.090 232 F CA 1.490 59.341 58.000 -0.250 0.000 1.392 232 F CB -1.463 37.523 39.000 -0.023 0.000 1.053 232 F HN -0.091 nan 8.300 nan 0.000 0.521 233 T N -0.552 114.032 114.554 0.049 0.000 2.737 233 T HA -0.159 4.210 4.350 0.032 0.000 0.265 233 T C 1.854 176.548 174.700 -0.010 0.000 1.038 233 T CA 1.484 63.608 62.100 0.041 0.000 1.144 233 T CB -0.223 68.684 68.868 0.065 0.000 0.866 233 T HN 0.298 nan 8.240 nan 0.000 0.434 234 E N 0.426 120.589 120.200 -0.063 0.000 2.077 234 E HA -0.103 4.266 4.350 0.032 0.000 0.193 234 E C 2.376 178.899 176.600 -0.127 0.000 0.989 234 E CA 0.966 57.325 56.400 -0.068 0.000 0.800 234 E CB -0.246 29.440 29.700 -0.022 0.000 0.746 234 E HN 0.229 nan 8.360 nan 0.000 0.452 235 V N 1.472 121.189 119.914 -0.327 0.000 2.287 235 V HA -0.307 3.832 4.120 0.032 0.000 0.248 235 V C 2.364 178.491 176.094 0.054 0.000 1.053 235 V CA 1.949 64.124 62.300 -0.207 0.000 1.027 235 V CB -0.753 30.815 31.823 -0.425 0.000 0.646 235 V HN 0.331 nan 8.190 nan 0.000 0.447 236 A N -0.937 121.904 122.820 0.036 0.000 1.972 236 A HA -0.270 4.069 4.320 0.032 0.000 0.219 236 A C 2.091 179.732 177.584 0.095 0.000 1.169 236 A CA 1.777 53.871 52.037 0.095 0.000 0.635 236 A CB -0.433 18.606 19.000 0.065 0.000 0.810 236 A HN 0.666 nan 8.150 nan 0.000 0.446 237 Q N -1.698 118.140 119.800 0.063 0.000 2.444 237 Q HA 0.249 4.608 4.340 0.032 0.000 0.206 237 Q C 1.105 177.143 176.000 0.064 0.000 0.948 237 Q CA 0.347 56.185 55.803 0.059 0.000 0.946 237 Q CB 0.078 28.843 28.738 0.045 0.000 1.027 237 Q HN 0.871 nan 8.270 nan 0.000 0.513 238 G N 1.496 110.346 108.800 0.084 0.000 2.143 238 G HA2 -0.322 3.657 3.960 0.032 0.000 0.248 238 G HA3 -0.322 3.657 3.960 0.032 0.000 0.248 238 G C 0.606 175.552 174.900 0.077 0.000 0.991 238 G CA 0.536 45.686 45.100 0.084 0.000 0.689 238 G HN 0.306 nan 8.290 nan 0.000 0.522 239 K N -0.164 120.277 120.400 0.069 0.000 2.444 239 K HA 0.495 4.834 4.320 0.032 0.000 0.193 239 K C 1.892 178.556 176.600 0.107 0.000 1.024 239 K CA 0.701 57.032 56.287 0.073 0.000 1.077 239 K CB 0.339 32.876 32.500 0.062 0.000 0.833 239 K HN 0.533 nan 8.250 nan 0.000 0.517 240 A N 0.918 123.818 122.820 0.134 0.000 2.594 240 A HA 0.488 4.827 4.320 0.032 0.000 0.287 240 A C 0.243 178.019 177.584 0.319 0.000 1.227 240 A CA 0.100 52.279 52.037 0.236 0.000 0.952 240 A CB 0.362 19.442 19.000 0.134 0.000 1.161 240 A HN 0.215 nan 8.150 nan 0.000 0.524 241 G N -0.437 108.479 108.800 0.194 0.000 2.640 241 G HA2 -0.029 3.950 3.960 0.032 0.000 0.686 241 G HA3 -0.029 3.950 3.960 0.032 0.000 0.686 241 G C -0.580 174.370 174.900 0.083 0.000 1.229 241 G CA -1.058 44.121 45.100 0.132 0.000 0.796 241 G HN 0.377 nan 8.290 nan 0.000 0.654 242 R N 0.223 120.739 120.500 0.026 0.000 2.435 242 R HA 0.379 4.738 4.340 0.032 0.000 0.325 242 R C -0.249 176.017 176.300 -0.057 0.000 1.149 242 R CA 0.147 56.236 56.100 -0.019 0.000 0.995 242 R CB 0.187 30.470 30.300 -0.029 0.000 1.008 242 R HN 0.434 nan 8.270 nan 0.000 0.470 243 V N 2.164 122.013 119.914 -0.108 0.000 2.733 243 V HA 0.227 4.366 4.120 0.032 0.000 0.306 243 V C -0.492 175.313 176.094 -0.482 0.000 1.084 243 V CA -0.619 61.566 62.300 -0.191 0.000 0.905 243 V CB 2.616 34.406 31.823 -0.054 0.000 1.010 243 V HN 0.655 nan 8.190 nan 0.000 0.424 244 S N 3.143 118.574 115.700 -0.448 0.000 2.681 244 S HA 0.720 5.209 4.470 0.032 0.000 0.299 244 S C -0.215 174.081 174.600 -0.506 0.000 1.113 244 S CA -0.302 57.549 58.200 -0.581 0.000 1.013 244 S CB 1.364 64.451 63.200 -0.189 0.000 1.076 244 S HN 0.579 nan 8.310 nan 0.000 0.534 245 F N 0.195 120.196 119.950 0.086 0.000 2.767 245 F HA 0.424 4.973 4.527 0.037 0.000 0.323 245 F C 0.647 176.505 175.800 0.097 0.000 1.091 245 F CA -0.343 57.708 58.000 0.084 0.000 1.192 245 F CB 0.424 39.476 39.000 0.087 0.000 1.056 245 F HN 0.387 nan 8.300 nan 0.000 0.571 246 E N 0.256 120.610 120.200 0.256 0.000 2.366 246 E HA 0.600 4.969 4.350 0.032 0.000 0.278 246 E C -0.857 175.989 176.600 0.409 0.000 0.923 246 E CA -0.940 55.643 56.400 0.304 0.000 0.761 246 E CB 2.893 32.784 29.700 0.318 0.000 1.231 246 E HN 0.003 nan 8.360 nan 0.000 0.443 247 R N 1.585 122.189 120.500 0.173 0.000 2.750 247 R HA 0.306 4.665 4.340 0.032 0.000 0.281 247 R C -2.030 173.835 176.300 -0.726 0.000 0.972 247 R CA -2.026 53.904 56.100 -0.284 0.000 0.912 247 R CB 1.347 31.509 30.300 -0.230 0.000 1.187 247 R HN 0.201 nan 8.270 nan 0.000 0.464 248 P HA -0.270 nan 4.420 nan 0.000 0.219 248 P C 0.159 177.007 177.300 -0.754 0.000 1.151 248 P CA 1.652 63.705 63.100 -1.745 0.000 0.850 248 P CB 0.319 31.129 31.700 -1.483 0.000 0.784 249 E N -4.578 115.399 120.200 -0.372 0.000 1.257 249 E HA -0.054 4.315 4.350 0.032 0.000 0.203 249 E C -0.113 176.394 176.600 -0.154 0.000 0.923 249 E CA 0.162 56.376 56.400 -0.309 0.000 0.933 249 E CB -0.658 28.779 29.700 -0.438 0.000 4.663 249 E HN -0.011 nan 8.360 nan 0.000 0.640 250 D N 0.107 120.451 120.400 -0.093 0.000 2.513 250 D HA 0.278 4.937 4.640 0.032 0.000 0.222 250 D C 0.015 176.308 176.300 -0.012 0.000 1.210 250 D CA -0.076 53.888 54.000 -0.059 0.000 0.825 250 D CB 0.837 41.645 40.800 0.015 0.000 1.037 250 D HN 0.039 nan 8.370 nan 0.000 0.506 251 I N 0.000 120.551 120.570 -0.032 0.000 2.984 251 I HA 0.000 4.189 4.170 0.032 0.000 0.288 251 I CA 0.000 61.301 61.300 0.001 0.000 1.566 251 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494