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 2x8j_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKFRLIPYKQ VDKVSALSEV PMGVEIVEAP AVWRASAKGA GQIIGVIDTG DATA SEQUENCE CQVDHPDLAE RIIGGVNLTT DYGGDETNFS DNNGHGTHVA GTVAAAETGS DATA SEQUENCE GVVGVAPKAD LFIIKALSGD GSGEMGWIAK AIRYAVDWRG PKGEQMRIIT DATA SEQUENCE MSLGGPTDSE ELHDAVKYAV SNNVSVVXAA GXXXXXXXXX NEFAYPAAYN DATA SEQUENCE EVIAVGAVDF DLRLSDFXXX NEEIDIVAPG VGIKSTYLDS GYAELSGTAM DATA SEQUENCE AAPHVAGALA LIINLAEDAF KRSLSETEIY AQLVRRATPI GFTAQAEGNG DATA SEQUENCE FLTLDLVERI TGQFT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.271 176.300 -0.048 0.000 0.893 2 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 2 R CB 0.000 30.204 30.300 -0.160 0.000 0.687 3 K N -0.034 120.352 120.400 -0.023 0.000 2.262 3 K HA 0.360 4.674 4.320 -0.009 0.000 0.200 3 K C -0.227 176.313 176.600 -0.100 0.000 1.049 3 K CA 0.790 57.054 56.287 -0.039 0.000 0.979 3 K CB 0.210 32.707 32.500 -0.005 0.000 0.773 3 K HN 0.266 nan 8.250 nan 0.000 0.474 4 F N 1.849 121.748 119.950 -0.086 0.000 2.415 4 F HA 0.396 4.918 4.527 -0.007 0.000 0.348 4 F C 0.614 176.428 175.800 0.023 0.000 1.119 4 F CA -0.763 57.223 58.000 -0.024 0.000 1.069 4 F CB 1.012 40.012 39.000 0.001 0.000 1.124 4 F HN -0.121 nan 8.300 nan 0.000 0.472 5 R N 2.667 123.273 120.500 0.178 0.000 2.781 5 R HA 0.609 4.944 4.340 -0.009 0.000 0.269 5 R C -1.557 174.889 176.300 0.243 0.000 1.025 5 R CA -1.150 55.069 56.100 0.199 0.000 0.914 5 R CB 1.133 31.525 30.300 0.154 0.000 1.236 5 R HN 0.522 nan 8.270 nan 0.000 0.465 6 L N 1.771 123.081 121.223 0.145 0.000 2.593 6 L HA 0.013 4.348 4.340 -0.009 0.000 0.287 6 L C 0.403 177.274 176.870 0.002 0.000 1.243 6 L CA 0.361 55.224 54.840 0.039 0.000 0.890 6 L CB -0.072 41.968 42.059 -0.032 0.000 1.134 6 L HN 0.437 nan 8.230 nan 0.000 0.502 7 I N 5.089 125.570 120.570 -0.147 0.000 2.556 7 I HA 0.096 4.261 4.170 -0.009 0.000 0.284 7 I C -1.818 174.134 176.117 -0.274 0.000 1.114 7 I CA -1.524 59.479 61.300 -0.494 0.000 1.418 7 I CB 0.362 38.129 38.000 -0.389 0.000 1.394 7 I HN 0.364 nan 8.210 nan 0.000 0.552 8 P HA 0.107 nan 4.420 nan 0.000 0.269 8 P C -1.395 175.856 177.300 -0.082 0.000 1.209 8 P CA 0.215 63.180 63.100 -0.225 0.000 0.776 8 P CB 0.348 31.914 31.700 -0.224 0.000 0.876 9 Y N -0.809 119.420 120.300 -0.118 0.000 2.638 9 Y HA 0.678 5.222 4.550 -0.009 0.000 0.339 9 Y C -0.460 175.404 175.900 -0.060 0.000 1.084 9 Y CA -1.661 56.387 58.100 -0.086 0.000 1.068 9 Y CB 1.412 39.831 38.460 -0.068 0.000 1.294 9 Y HN 0.152 nan 8.280 nan 0.000 0.480 10 K N 1.776 122.226 120.400 0.084 0.000 2.206 10 K HA 0.289 4.604 4.320 -0.009 0.000 0.264 10 K C -1.113 175.546 176.600 0.099 0.000 0.967 10 K CA -0.671 55.628 56.287 0.019 0.000 0.844 10 K CB 1.548 34.053 32.500 0.008 0.000 1.099 10 K HN 0.920 nan 8.250 nan 0.000 0.441 11 Q N 4.128 123.957 119.800 0.049 0.000 2.314 11 Q HA 0.124 4.459 4.340 -0.009 0.000 0.257 11 Q C -0.093 175.915 176.000 0.014 0.000 0.975 11 Q CA -0.467 55.362 55.803 0.043 0.000 0.933 11 Q CB 1.405 30.154 28.738 0.019 0.000 1.195 11 Q HN 0.667 nan 8.270 nan 0.000 0.426 12 V N 3.250 123.173 119.914 0.015 0.000 2.500 12 V HA 0.056 4.171 4.120 -0.009 0.000 0.243 12 V C 0.402 176.503 176.094 0.012 0.000 1.039 12 V CA 1.332 63.643 62.300 0.019 0.000 1.053 12 V CB 0.119 31.963 31.823 0.034 0.000 0.695 12 V HN 0.860 nan 8.190 nan 0.000 0.463 13 D N -1.596 118.805 120.400 0.001 0.000 2.710 13 D HA 0.388 5.023 4.640 -0.009 0.000 0.276 13 D C -1.247 175.038 176.300 -0.024 0.000 1.267 13 D CA -0.645 53.357 54.000 0.004 0.000 0.772 13 D CB 1.726 42.542 40.800 0.027 0.000 1.299 13 D HN 0.039 nan 8.370 nan 0.000 0.421 14 K N 1.528 121.926 120.400 -0.002 0.000 2.616 14 K HA 0.594 4.909 4.320 -0.009 0.000 0.255 14 K C -1.948 174.688 176.600 0.060 0.000 0.995 14 K CA -0.594 55.691 56.287 -0.004 0.000 0.860 14 K CB 1.313 33.793 32.500 -0.033 0.000 1.264 14 K HN 0.221 nan 8.250 nan 0.000 0.451 15 V N 1.723 121.706 119.914 0.116 0.000 3.040 15 V HA 0.335 4.450 4.120 -0.009 0.000 0.312 15 V C 0.753 176.976 176.094 0.216 0.000 1.115 15 V CA -0.673 61.709 62.300 0.138 0.000 0.998 15 V CB 1.962 33.853 31.823 0.114 0.000 1.042 15 V HN 0.890 nan 8.190 nan 0.000 0.433 16 S N -0.098 115.712 115.700 0.183 0.000 2.524 16 S HA 0.571 5.036 4.470 -0.009 0.000 0.216 16 S C 0.479 175.258 174.600 0.298 0.000 0.987 16 S CA 0.413 58.735 58.200 0.203 0.000 0.909 16 S CB 0.344 63.613 63.200 0.114 0.000 0.781 16 S HN 1.409 nan 8.310 nan 0.000 0.521 17 A N 0.876 123.842 122.820 0.243 0.000 2.520 17 A HA 0.795 5.110 4.320 -0.009 0.000 0.298 17 A C -1.101 176.420 177.584 -0.104 0.000 1.051 17 A CA -0.754 51.360 52.037 0.128 0.000 0.690 17 A CB 1.171 20.215 19.000 0.075 0.000 1.281 17 A HN 0.295 nan 8.150 nan 0.000 0.402 18 L N 0.672 121.645 121.223 -0.417 0.000 2.341 18 L HA 0.799 5.134 4.340 -0.009 0.000 0.254 18 L C -0.070 176.638 176.870 -0.270 0.000 1.040 18 L CA -0.798 53.810 54.840 -0.387 0.000 0.837 18 L CB 2.788 44.496 42.059 -0.586 0.000 1.425 18 L HN 0.921 nan 8.230 nan 0.000 0.414 19 S N -0.476 115.124 115.700 -0.166 0.000 2.708 19 S HA 0.408 4.872 4.470 -0.009 0.000 0.141 19 S C -0.962 173.599 174.600 -0.065 0.000 1.349 19 S CA -0.818 57.325 58.200 -0.095 0.000 1.206 19 S CB 0.285 63.452 63.200 -0.055 0.000 1.603 19 S HN 0.720 nan 8.310 nan 0.000 0.415 20 E N -0.250 119.911 120.200 -0.066 0.000 2.412 20 E HA 0.576 4.921 4.350 -0.009 0.000 0.279 20 E C -1.567 175.033 176.600 0.000 0.000 0.984 20 E CA -1.326 55.056 56.400 -0.031 0.000 0.788 20 E CB 1.416 31.092 29.700 -0.041 0.000 1.277 20 E HN 0.079 nan 8.360 nan 0.000 0.455 21 V N 2.276 122.207 119.914 0.028 0.000 2.405 21 V HA 0.220 4.335 4.120 -0.009 0.000 0.264 21 V C -2.082 174.028 176.094 0.026 0.000 1.048 21 V CA -1.350 60.987 62.300 0.062 0.000 0.966 21 V CB 0.188 32.066 31.823 0.092 0.000 1.015 21 V HN 0.615 nan 8.190 nan 0.000 0.477 22 P HA -0.014 nan 4.420 nan 0.000 0.264 22 P C 0.795 178.102 177.300 0.010 0.000 1.179 22 P CA 0.031 63.159 63.100 0.046 0.000 0.763 22 P CB 0.466 32.229 31.700 0.106 0.000 0.806 23 M N 3.682 123.212 119.600 -0.116 0.000 2.202 23 M HA -0.084 4.391 4.480 -0.009 0.000 0.262 23 M C 1.834 178.061 176.300 -0.122 0.000 1.063 23 M CA 2.441 57.535 55.300 -0.344 0.000 1.097 23 M CB -1.268 30.760 32.600 -0.952 0.000 1.382 23 M HN 0.441 nan 8.290 nan 0.000 0.413 24 G N -0.927 108.004 108.800 0.218 0.000 2.422 24 G HA2 -0.136 3.819 3.960 -0.009 0.000 0.218 24 G HA3 -0.136 3.819 3.960 -0.009 0.000 0.218 24 G C 1.388 176.437 174.900 0.247 0.000 1.146 24 G CA 1.059 46.380 45.100 0.369 0.000 0.769 24 G HN 0.415 nan 8.290 nan 0.000 0.547 25 V N 0.813 120.876 119.914 0.249 0.000 2.343 25 V HA -0.158 3.957 4.120 -0.009 0.000 0.247 25 V C 2.771 178.886 176.094 0.035 0.000 1.051 25 V CA 2.021 64.427 62.300 0.176 0.000 1.036 25 V CB -0.345 31.587 31.823 0.183 0.000 0.654 25 V HN 0.370 nan 8.190 nan 0.000 0.451 26 E N -0.335 119.862 120.200 -0.006 0.000 2.072 26 E HA -0.137 4.208 4.350 -0.009 0.000 0.191 26 E C 2.216 178.795 176.600 -0.035 0.000 0.985 26 E CA 1.269 57.624 56.400 -0.074 0.000 0.801 26 E CB -0.160 29.488 29.700 -0.086 0.000 0.750 26 E HN 0.552 nan 8.360 nan 0.000 0.452 27 I N 1.824 122.416 120.570 0.036 0.000 2.546 27 I HA -0.154 4.011 4.170 -0.009 0.000 0.255 27 I C 2.049 178.289 176.117 0.206 0.000 1.163 27 I CA 0.720 62.093 61.300 0.121 0.000 1.457 27 I CB 0.187 38.298 38.000 0.186 0.000 1.092 27 I HN -0.081 nan 8.210 nan 0.000 0.434 28 V N -1.101 118.875 119.914 0.104 0.000 3.630 28 V HA 0.081 4.196 4.120 -0.009 0.000 0.273 28 V C 0.722 176.786 176.094 -0.050 0.000 1.248 28 V CA 0.558 62.837 62.300 -0.035 0.000 1.170 28 V CB -1.037 30.708 31.823 -0.131 0.000 0.899 28 V HN 0.630 nan 8.190 nan 0.000 0.457 29 E N -0.840 119.327 120.200 -0.055 0.000 3.070 29 E HA -0.318 4.027 4.350 -0.009 0.000 0.285 29 E C 1.402 177.878 176.600 -0.208 0.000 0.972 29 E CA 0.578 56.908 56.400 -0.116 0.000 0.915 29 E CB -1.967 27.692 29.700 -0.068 0.000 1.466 29 E HN 0.866 nan 8.360 nan 0.000 0.432 30 A N 0.377 123.045 122.820 -0.253 0.000 1.908 30 A HA -0.109 4.206 4.320 -0.009 0.000 0.218 30 A C -0.296 176.707 177.584 -0.968 0.000 1.181 30 A CA 1.840 53.644 52.037 -0.389 0.000 0.627 30 A CB -0.950 17.945 19.000 -0.174 0.000 0.818 30 A HN 0.248 nan 8.150 nan 0.000 0.445 31 P HA -0.102 nan 4.420 nan 0.000 0.218 31 P C 1.580 178.553 177.300 -0.545 0.000 1.148 31 P CA 1.705 64.015 63.100 -1.316 0.000 0.822 31 P CB -0.115 31.068 31.700 -0.862 0.000 0.784 32 A N -0.383 122.224 122.820 -0.354 0.000 2.070 32 A HA -0.117 4.198 4.320 -0.009 0.000 0.220 32 A C 1.906 179.429 177.584 -0.101 0.000 1.159 32 A CA 2.046 53.981 52.037 -0.169 0.000 0.656 32 A CB -1.347 17.577 19.000 -0.126 0.000 0.800 32 A HN 0.259 nan 8.150 nan 0.000 0.453 33 V N -6.376 113.470 119.914 -0.113 0.000 3.427 33 V HA 0.170 4.285 4.120 -0.009 0.000 0.305 33 V C 1.471 177.643 176.094 0.129 0.000 1.412 33 V CA -0.377 61.924 62.300 0.003 0.000 1.086 33 V CB -0.882 30.945 31.823 0.008 0.000 0.964 33 V HN 0.508 nan 8.190 nan 0.000 0.439 34 W N 2.017 123.323 121.300 0.010 0.000 2.335 34 W HA -0.037 4.619 4.660 -0.008 0.000 0.311 34 W C 2.681 179.206 176.519 0.010 0.000 1.213 34 W CA 1.927 59.278 57.345 0.011 0.000 1.274 34 W CB -0.654 28.812 29.460 0.010 0.000 1.148 34 W HN 0.370 nan 8.180 nan 0.000 0.498 35 R N 0.694 121.335 120.500 0.235 0.000 2.070 35 R HA -0.122 4.213 4.340 -0.009 0.000 0.233 35 R C 2.329 178.689 176.300 0.100 0.000 1.137 35 R CA 2.467 58.649 56.100 0.136 0.000 0.945 35 R CB -1.005 29.354 30.300 0.099 0.000 0.845 35 R HN -0.045 nan 8.270 nan 0.000 0.430 36 A N -0.255 122.618 122.820 0.089 0.000 2.019 36 A HA -0.118 4.196 4.320 -0.009 0.000 0.219 36 A C 1.951 179.579 177.584 0.074 0.000 1.164 36 A CA 1.702 53.778 52.037 0.066 0.000 0.644 36 A CB -0.506 18.523 19.000 0.049 0.000 0.805 36 A HN 0.580 nan 8.150 nan 0.000 0.449 37 S N -2.105 113.657 115.700 0.104 0.000 2.556 37 S HA 0.479 4.944 4.470 -0.009 0.000 0.216 37 S C 1.011 175.662 174.600 0.084 0.000 0.970 37 S CA 0.940 59.201 58.200 0.101 0.000 0.912 37 S CB -0.172 63.111 63.200 0.137 0.000 0.790 37 S HN 1.909 nan 8.310 nan 0.000 0.504 38 A N 1.738 124.603 122.820 0.075 0.000 2.799 38 A HA -0.270 4.045 4.320 -0.009 0.000 0.287 38 A C 0.981 178.561 177.584 -0.006 0.000 1.484 38 A CA 1.235 53.293 52.037 0.035 0.000 0.813 38 A CB -2.643 16.371 19.000 0.023 0.000 1.009 38 A HN 0.701 nan 8.150 nan 0.000 0.545 39 K N -3.797 116.606 120.400 0.005 0.000 3.088 39 K HA -0.190 4.124 4.320 -0.009 0.000 0.273 39 K C 1.281 177.832 176.600 -0.082 0.000 1.111 39 K CA 1.323 57.520 56.287 -0.150 0.000 0.803 39 K CB -2.021 30.227 32.500 -0.419 0.000 1.226 39 K HN 2.445 nan 8.250 nan 0.000 0.485 40 G N -1.334 107.473 108.800 0.013 0.000 2.157 40 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.248 40 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.248 40 G C 0.224 175.127 174.900 0.005 0.000 0.979 40 G CA 0.241 45.352 45.100 0.019 0.000 0.650 40 G HN 0.902 nan 8.290 nan 0.000 0.529 41 A N -0.214 122.602 122.820 -0.006 0.000 2.546 41 A HA 0.622 4.937 4.320 -0.009 0.000 0.243 41 A C 2.025 179.619 177.584 0.017 0.000 1.063 41 A CA 2.055 54.090 52.037 -0.002 0.000 0.757 41 A CB -0.059 18.936 19.000 -0.009 0.000 0.991 41 A HN 2.399 nan 8.150 nan 0.000 0.503 42 G N 0.994 109.809 108.800 0.025 0.000 2.194 42 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.236 42 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.236 42 G C 0.136 175.063 174.900 0.045 0.000 0.987 42 G CA 0.369 45.490 45.100 0.035 0.000 0.635 42 G HN 0.856 nan 8.290 nan 0.000 0.520 43 Q N -0.210 119.616 119.800 0.042 0.000 2.248 43 Q HA 0.796 5.131 4.340 -0.009 0.000 0.263 43 Q C 0.111 176.143 176.000 0.053 0.000 1.007 43 Q CA -0.412 55.420 55.803 0.049 0.000 0.877 43 Q CB 2.008 30.772 28.738 0.043 0.000 1.315 43 Q HN 0.501 nan 8.270 nan 0.000 0.454 44 I N 1.765 122.372 120.570 0.061 0.000 2.533 44 I HA 0.380 4.545 4.170 -0.009 0.000 0.290 44 I C -0.794 175.344 176.117 0.036 0.000 1.056 44 I CA -0.888 60.446 61.300 0.056 0.000 1.057 44 I CB 1.739 39.795 38.000 0.093 0.000 1.240 44 I HN 0.369 nan 8.210 nan 0.000 0.423 45 I N 4.437 125.020 120.570 0.022 0.000 2.377 45 I HA 0.419 4.584 4.170 -0.009 0.000 0.293 45 I C 0.762 176.888 176.117 0.016 0.000 0.987 45 I CA -0.053 61.258 61.300 0.019 0.000 1.185 45 I CB 1.711 39.718 38.000 0.012 0.000 1.341 45 I HN 0.613 nan 8.210 nan 0.000 0.455 46 G N 5.963 114.779 108.800 0.026 0.000 2.393 46 G HA2 0.472 4.427 3.960 -0.009 0.000 0.311 46 G HA3 0.472 4.427 3.960 -0.009 0.000 0.311 46 G C -0.446 174.477 174.900 0.038 0.000 1.067 46 G CA -0.291 44.837 45.100 0.048 0.000 1.000 46 G HN 0.385 nan 8.290 nan 0.000 0.422 47 V N 5.097 125.016 119.914 0.008 0.000 2.353 47 V HA 0.235 4.350 4.120 -0.009 0.000 0.264 47 V C 0.357 176.457 176.094 0.009 0.000 1.049 47 V CA -0.409 61.891 62.300 0.001 0.000 0.896 47 V CB 0.652 32.456 31.823 -0.033 0.000 1.025 47 V HN 0.586 nan 8.190 nan 0.000 0.475 48 I N 5.368 125.968 120.570 0.049 0.000 2.291 48 I HA 0.473 4.638 4.170 -0.009 0.000 0.290 48 I C 0.190 176.367 176.117 0.100 0.000 1.050 48 I CA 0.477 61.817 61.300 0.067 0.000 1.245 48 I CB 0.532 38.586 38.000 0.089 0.000 1.405 48 I HN 0.695 nan 8.210 nan 0.000 0.478 49 D N 2.307 122.765 120.400 0.097 0.000 3.805 49 D HA 0.037 4.672 4.640 -0.009 0.000 0.358 49 D C 0.532 176.907 176.300 0.125 0.000 1.539 49 D CA -0.021 54.064 54.000 0.143 0.000 0.948 49 D CB 1.265 42.157 40.800 0.154 0.000 1.486 49 D HN 0.369 nan 8.370 nan 0.000 0.594 50 T N -0.710 113.929 114.554 0.141 0.000 3.169 50 T HA 0.499 4.844 4.350 -0.009 0.000 0.250 50 T C 1.013 175.769 174.700 0.093 0.000 1.111 50 T CA 1.009 63.180 62.100 0.118 0.000 1.010 50 T CB -0.066 68.886 68.868 0.139 0.000 0.984 50 T HN 0.878 nan 8.240 nan 0.000 0.537 51 G N -0.410 108.437 108.800 0.078 0.000 2.610 51 G HA2 0.016 3.971 3.960 -0.009 0.000 0.304 51 G HA3 0.016 3.971 3.960 -0.009 0.000 0.304 51 G C -0.541 174.392 174.900 0.054 0.000 1.309 51 G CA -0.653 44.502 45.100 0.091 0.000 0.906 51 G HN 1.040 nan 8.290 nan 0.000 0.521 52 C N -0.749 118.591 119.300 0.067 0.000 3.086 52 C HA 0.740 5.195 4.460 -0.009 0.000 0.311 52 C C 0.204 175.197 174.990 0.005 0.000 1.260 52 C CA -0.226 58.800 59.018 0.014 0.000 1.426 52 C CB 1.525 29.268 27.740 0.005 0.000 1.826 52 C HN 1.095 nan 8.230 nan 0.000 0.474 53 Q N 2.647 122.438 119.800 -0.016 0.000 2.325 53 Q HA 0.205 4.540 4.340 -0.009 0.000 0.256 53 Q C 0.535 176.542 176.000 0.012 0.000 1.142 53 Q CA 0.054 55.852 55.803 -0.010 0.000 0.902 53 Q CB 0.994 29.747 28.738 0.025 0.000 1.350 53 Q HN 0.771 nan 8.270 nan 0.000 0.449 54 V N 3.335 123.236 119.914 -0.021 0.000 2.626 54 V HA -0.180 3.934 4.120 -0.009 0.000 0.252 54 V C 1.274 177.369 176.094 0.001 0.000 1.067 54 V CA 2.011 64.309 62.300 -0.003 0.000 1.081 54 V CB -0.288 31.503 31.823 -0.052 0.000 0.686 54 V HN 0.822 nan 8.190 nan 0.000 0.468 55 D N -1.874 118.515 120.400 -0.018 0.000 2.427 55 D HA -0.043 4.592 4.640 -0.009 0.000 0.224 55 D C 0.727 177.025 176.300 -0.003 0.000 1.157 55 D CA -0.436 53.555 54.000 -0.016 0.000 0.828 55 D CB -0.682 40.089 40.800 -0.048 0.000 0.974 55 D HN 0.409 nan 8.370 nan 0.000 0.498 56 H N 1.631 120.668 119.070 -0.054 0.000 3.034 56 H HA 0.029 4.580 4.556 -0.008 0.000 0.324 56 H C -1.528 173.781 175.328 -0.032 0.000 1.015 56 H CA -0.753 55.260 56.048 -0.058 0.000 1.429 56 H CB 1.547 31.263 29.762 -0.077 0.000 1.429 56 H HN -0.097 nan 8.280 nan 0.000 0.585 57 P HA -0.117 nan 4.420 nan 0.000 0.219 57 P C 0.789 178.197 177.300 0.181 0.000 1.146 57 P CA 1.136 64.280 63.100 0.073 0.000 0.808 57 P CB 0.406 32.115 31.700 0.016 0.000 0.779 58 D N -1.767 118.857 120.400 0.374 0.000 2.347 58 D HA 0.075 4.710 4.640 -0.009 0.000 0.213 58 D C 1.615 177.959 176.300 0.073 0.000 0.985 58 D CA 0.758 54.872 54.000 0.191 0.000 0.879 58 D CB 0.178 41.086 40.800 0.179 0.000 0.919 58 D HN 0.237 nan 8.370 nan 0.000 0.526 59 L N -0.493 120.779 121.223 0.082 0.000 2.685 59 L HA 0.288 4.623 4.340 -0.009 0.000 0.235 59 L C 2.317 179.202 176.870 0.024 0.000 1.070 59 L CA 0.184 55.032 54.840 0.012 0.000 0.888 59 L CB -0.061 41.980 42.059 -0.030 0.000 1.203 59 L HN -0.171 nan 8.230 nan 0.000 0.499 60 A N 1.642 124.489 122.820 0.045 0.000 1.917 60 A HA -0.245 4.070 4.320 -0.009 0.000 0.219 60 A C 2.134 179.730 177.584 0.020 0.000 1.182 60 A CA 2.166 54.220 52.037 0.029 0.000 0.633 60 A CB -0.489 18.524 19.000 0.023 0.000 0.819 60 A HN 0.635 nan 8.150 nan 0.000 0.448 61 E N -1.491 118.718 120.200 0.016 0.000 2.427 61 E HA -0.079 4.266 4.350 -0.009 0.000 0.196 61 E C 1.502 178.107 176.600 0.008 0.000 1.028 61 E CA 0.289 56.696 56.400 0.011 0.000 0.864 61 E CB -0.086 29.617 29.700 0.006 0.000 0.813 61 E HN 0.409 nan 8.360 nan 0.000 0.514 62 R N 0.606 121.107 120.500 0.001 0.000 2.265 62 R HA 0.296 4.631 4.340 -0.009 0.000 0.194 62 R C 0.614 176.913 176.300 -0.003 0.000 0.931 62 R CA 0.074 56.170 56.100 -0.007 0.000 1.032 62 R CB 0.266 30.552 30.300 -0.024 0.000 0.980 62 R HN 0.231 nan 8.270 nan 0.000 0.497 63 I N 1.609 122.180 120.570 0.000 0.000 2.322 63 I HA 0.103 4.268 4.170 -0.009 0.000 0.292 63 I C 1.517 177.641 176.117 0.012 0.000 1.060 63 I CA 0.020 61.311 61.300 -0.014 0.000 1.309 63 I CB 1.164 39.160 38.000 -0.007 0.000 1.415 63 I HN -0.061 nan 8.210 nan 0.000 0.492 64 I N 5.119 125.700 120.570 0.018 0.000 3.226 64 I HA 0.260 4.425 4.170 -0.009 0.000 0.277 64 I C 0.915 177.105 176.117 0.123 0.000 1.243 64 I CA 0.496 61.861 61.300 0.108 0.000 1.459 64 I CB 0.241 38.354 38.000 0.188 0.000 1.093 64 I HN 0.728 nan 8.210 nan 0.000 0.453 65 G N -0.874 107.870 108.800 -0.094 0.000 2.315 65 G HA2 0.480 4.435 3.960 -0.009 0.000 0.294 65 G HA3 0.480 4.435 3.960 -0.009 0.000 0.294 65 G C -1.011 173.122 174.900 -1.278 0.000 1.300 65 G CA -0.157 44.778 45.100 -0.275 0.000 0.843 65 G HN 0.375 nan 8.290 nan 0.000 0.527 66 G N -2.384 105.328 108.800 -1.814 0.000 2.441 66 G HA2 0.725 4.680 3.960 -0.009 0.000 0.294 66 G HA3 0.725 4.680 3.960 -0.009 0.000 0.294 66 G C -1.966 172.019 174.900 -1.525 0.000 1.393 66 G CA 0.438 43.926 45.100 -2.687 0.000 0.796 66 G HN 1.905 nan 8.290 nan 0.000 0.494 67 V N -0.127 119.150 119.914 -1.062 0.000 3.000 67 V HA 0.730 4.845 4.120 -0.009 0.000 0.300 67 V C -1.645 174.327 176.094 -0.203 0.000 1.251 67 V CA -1.002 61.075 62.300 -0.372 0.000 0.972 67 V CB 2.281 33.781 31.823 -0.537 0.000 1.065 67 V HN 1.023 nan 8.190 nan 0.000 0.431 68 N N 4.774 123.459 118.700 -0.025 0.000 2.444 68 N HA 0.502 5.237 4.740 -0.009 0.000 0.262 68 N C -0.059 175.353 175.510 -0.165 0.000 0.974 68 N CA -0.366 52.654 53.050 -0.049 0.000 0.933 68 N CB 1.269 39.788 38.487 0.053 0.000 1.137 68 N HN 0.674 nan 8.380 nan 0.000 0.498 69 L N 1.714 122.780 121.223 -0.261 0.000 2.857 69 L HA 0.223 4.558 4.340 -0.009 0.000 0.249 69 L C 0.737 177.123 176.870 -0.807 0.000 1.172 69 L CA -0.118 54.502 54.840 -0.366 0.000 0.980 69 L CB -0.208 41.713 42.059 -0.231 0.000 1.299 69 L HN 0.573 nan 8.230 nan 0.000 0.535 70 T N -4.598 109.453 114.554 -0.839 0.000 2.910 70 T HA 0.186 4.531 4.350 -0.009 0.000 0.279 70 T C 1.194 175.425 174.700 -0.783 0.000 0.989 70 T CA 0.107 61.355 62.100 -1.421 0.000 0.968 70 T CB 1.334 69.701 68.868 -0.835 0.000 1.135 70 T HN 0.124 nan 8.240 nan 0.000 0.562 71 T N -2.472 111.733 114.554 -0.582 0.000 3.129 71 T HA 0.164 4.509 4.350 -0.009 0.000 0.251 71 T C 0.031 174.617 174.700 -0.191 0.000 1.117 71 T CA -0.323 61.651 62.100 -0.211 0.000 1.034 71 T CB -0.519 68.350 68.868 0.001 0.000 0.968 71 T HN 0.521 nan 8.240 nan 0.000 0.526 72 D N 1.808 122.019 120.400 -0.314 0.000 2.400 72 D HA 0.151 4.786 4.640 -0.009 0.000 0.238 72 D C 0.053 176.123 176.300 -0.383 0.000 1.157 72 D CA 0.185 53.896 54.000 -0.481 0.000 0.889 72 D CB -0.032 40.246 40.800 -0.870 0.000 1.199 72 D HN 0.340 nan 8.370 nan 0.000 0.436 73 Y N -0.495 119.777 120.300 -0.047 0.000 3.589 73 Y HA -0.171 4.374 4.550 -0.008 0.000 0.218 73 Y C 1.430 177.302 175.900 -0.047 0.000 1.234 73 Y CA 0.530 58.600 58.100 -0.050 0.000 1.576 73 Y CB -2.228 36.191 38.460 -0.068 0.000 1.487 73 Y HN 0.731 nan 8.280 nan 0.000 0.616 74 G N -1.159 107.671 108.800 0.050 0.000 2.249 74 G HA2 0.109 4.064 3.960 -0.009 0.000 0.273 74 G HA3 0.109 4.064 3.960 -0.009 0.000 0.273 74 G C 1.431 176.334 174.900 0.004 0.000 1.036 74 G CA 1.221 46.334 45.100 0.022 0.000 0.824 74 G HN 2.204 nan 8.290 nan 0.000 0.504 75 G N -0.802 107.982 108.800 -0.027 0.000 2.153 75 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.252 75 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.252 75 G C 0.262 175.156 174.900 -0.011 0.000 0.994 75 G CA 1.004 46.075 45.100 -0.049 0.000 0.698 75 G HN 1.514 nan 8.290 nan 0.000 0.521 76 D N 0.687 121.108 120.400 0.035 0.000 2.346 76 D HA 0.223 4.858 4.640 -0.009 0.000 0.267 76 D C 1.536 177.860 176.300 0.039 0.000 1.320 76 D CA -0.015 54.006 54.000 0.035 0.000 0.951 76 D CB 0.132 40.952 40.800 0.032 0.000 1.079 76 D HN 0.542 nan 8.370 nan 0.000 0.509 77 E N 1.430 121.649 120.200 0.032 0.000 2.333 77 E HA -0.140 4.205 4.350 -0.009 0.000 0.198 77 E C 1.469 178.129 176.600 0.101 0.000 1.007 77 E CA 1.154 57.581 56.400 0.045 0.000 0.845 77 E CB 0.099 29.831 29.700 0.053 0.000 0.766 77 E HN 0.619 nan 8.360 nan 0.000 0.507 78 T N -1.234 113.365 114.554 0.076 0.000 3.129 78 T HA -0.006 4.339 4.350 -0.009 0.000 0.251 78 T C 0.585 175.214 174.700 -0.118 0.000 1.117 78 T CA -0.176 61.967 62.100 0.072 0.000 1.034 78 T CB 0.052 68.938 68.868 0.029 0.000 0.968 78 T HN -0.148 nan 8.240 nan 0.000 0.526 79 N N 1.300 119.933 118.700 -0.112 0.000 2.626 79 N HA 0.289 5.023 4.740 -0.009 0.000 0.242 79 N C -0.790 174.645 175.510 -0.126 0.000 1.005 79 N CA -1.369 51.486 53.050 -0.324 0.000 0.905 79 N CB 0.602 38.893 38.487 -0.327 0.000 1.128 79 N HN 0.445 nan 8.380 nan 0.000 0.512 80 F N 0.849 120.747 119.950 -0.085 0.000 2.855 80 F HA 0.430 4.952 4.527 -0.009 0.000 0.317 80 F C 0.704 176.474 175.800 -0.050 0.000 1.169 80 F CA -1.145 56.824 58.000 -0.051 0.000 1.299 80 F CB -0.841 38.065 39.000 -0.157 0.000 0.962 80 F HN 0.115 nan 8.300 nan 0.000 0.506 81 S N -0.548 115.041 115.700 -0.185 0.000 2.579 81 S HA 0.102 4.567 4.470 -0.009 0.000 0.275 81 S C -0.284 174.374 174.600 0.097 0.000 1.345 81 S CA -0.593 57.536 58.200 -0.118 0.000 1.031 81 S CB 1.124 64.145 63.200 -0.297 0.000 0.892 81 S HN 0.345 nan 8.310 nan 0.000 0.529 82 D N 0.322 120.751 120.400 0.048 0.000 2.280 82 D HA 0.200 4.835 4.640 -0.009 0.000 0.243 82 D C 0.336 176.673 176.300 0.062 0.000 1.129 82 D CA -0.530 53.506 54.000 0.060 0.000 0.848 82 D CB 0.257 41.047 40.800 -0.016 0.000 1.107 82 D HN 0.796 nan 8.370 nan 0.000 0.471 83 N N 2.409 121.175 118.700 0.110 0.000 2.275 83 N HA 0.043 4.778 4.740 -0.009 0.000 0.236 83 N C 0.415 175.953 175.510 0.046 0.000 1.154 83 N CA -0.470 52.631 53.050 0.086 0.000 0.866 83 N CB 0.507 39.072 38.487 0.131 0.000 1.093 83 N HN 0.186 nan 8.380 nan 0.000 0.515 84 N N 0.510 119.228 118.700 0.030 0.000 2.663 84 N HA 0.075 4.810 4.740 -0.009 0.000 0.250 84 N C 1.185 176.684 175.510 -0.019 0.000 1.043 84 N CA 1.514 54.596 53.050 0.053 0.000 0.929 84 N CB 0.854 39.410 38.487 0.115 0.000 1.665 84 N HN 0.325 nan 8.380 nan 0.000 0.484 85 G N 0.702 109.425 108.800 -0.128 0.000 2.339 85 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.209 85 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.209 85 G C 0.923 175.746 174.900 -0.128 0.000 1.015 85 G CA 0.505 45.314 45.100 -0.485 0.000 0.635 85 G HN 0.545 nan 8.290 nan 0.000 0.499 86 H N 1.525 120.621 119.070 0.042 0.000 2.352 86 H HA -0.095 4.456 4.556 -0.009 0.000 0.299 86 H C 2.672 178.023 175.328 0.038 0.000 1.097 86 H CA 2.722 58.799 56.048 0.049 0.000 1.311 86 H CB -0.565 29.217 29.762 0.033 0.000 1.377 86 H HN 0.473 nan 8.280 nan 0.000 0.504 87 G N -0.757 108.042 108.800 -0.002 0.000 2.422 87 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.218 87 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.218 87 G C 1.753 176.593 174.900 -0.100 0.000 1.140 87 G CA 1.034 46.105 45.100 -0.049 0.000 0.775 87 G HN 0.415 nan 8.290 nan 0.000 0.545 88 T N -0.207 114.291 114.554 -0.092 0.000 2.777 88 T HA -0.104 4.241 4.350 -0.009 0.000 0.266 88 T C 1.992 176.629 174.700 -0.105 0.000 1.040 88 T CA 1.482 63.516 62.100 -0.110 0.000 1.141 88 T CB -0.326 68.465 68.868 -0.129 0.000 0.868 88 T HN 0.537 nan 8.240 nan 0.000 0.444 89 H N 0.676 119.658 119.070 -0.146 0.000 2.319 89 H HA -0.070 4.481 4.556 -0.008 0.000 0.299 89 H C 2.110 177.307 175.328 -0.218 0.000 1.092 89 H CA 1.681 57.651 56.048 -0.130 0.000 1.302 89 H CB -0.432 29.279 29.762 -0.085 0.000 1.373 89 H HN 0.083 nan 8.280 nan 0.000 0.497 90 V N 0.714 120.510 119.914 -0.196 0.000 2.287 90 V HA -0.327 3.788 4.120 -0.009 0.000 0.248 90 V C 2.729 178.722 176.094 -0.168 0.000 1.053 90 V CA 1.833 64.015 62.300 -0.196 0.000 1.027 90 V CB -1.288 30.416 31.823 -0.200 0.000 0.646 90 V HN 0.719 nan 8.190 nan 0.000 0.447 91 A N 0.398 123.128 122.820 -0.150 0.000 1.908 91 A HA -0.155 4.160 4.320 -0.009 0.000 0.218 91 A C 2.428 179.923 177.584 -0.149 0.000 1.181 91 A CA 2.137 54.096 52.037 -0.130 0.000 0.627 91 A CB -1.309 17.621 19.000 -0.117 0.000 0.818 91 A HN 0.559 nan 8.150 nan 0.000 0.445 92 G N -1.272 107.409 108.800 -0.197 0.000 2.440 92 G HA2 -0.171 3.784 3.960 -0.009 0.000 0.218 92 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.218 92 G C 1.571 176.364 174.900 -0.180 0.000 1.154 92 G CA 1.659 46.642 45.100 -0.196 0.000 0.767 92 G HN 0.440 nan 8.290 nan 0.000 0.552 93 T N 0.720 115.126 114.554 -0.247 0.000 2.746 93 T HA -0.087 4.258 4.350 -0.009 0.000 0.267 93 T C 2.571 177.163 174.700 -0.179 0.000 1.039 93 T CA 1.219 63.156 62.100 -0.271 0.000 1.142 93 T CB -0.180 68.435 68.868 -0.421 0.000 0.866 93 T HN 0.081 nan 8.240 nan 0.000 0.444 94 V N 0.739 120.570 119.914 -0.139 0.000 2.307 94 V HA 0.100 4.215 4.120 -0.009 0.000 0.245 94 V C 1.949 178.018 176.094 -0.042 0.000 1.045 94 V CA 1.639 63.895 62.300 -0.074 0.000 1.024 94 V CB -0.496 31.291 31.823 -0.060 0.000 0.651 94 V HN 0.551 nan 8.190 nan 0.000 0.449 95 A N -1.307 121.478 122.820 -0.059 0.000 2.504 95 A HA 0.688 5.003 4.320 -0.009 0.000 0.263 95 A C 0.584 178.130 177.584 -0.063 0.000 0.885 95 A CA 0.311 52.316 52.037 -0.053 0.000 1.086 95 A CB -0.318 18.653 19.000 -0.047 0.000 1.203 95 A HN 0.523 nan 8.150 nan 0.000 0.496 96 A N 0.776 123.559 122.820 -0.062 0.000 2.587 96 A HA 0.485 4.800 4.320 -0.009 0.000 0.235 96 A C 0.926 178.481 177.584 -0.049 0.000 1.044 96 A CA 0.695 52.704 52.037 -0.048 0.000 0.754 96 A CB -0.196 18.789 19.000 -0.026 0.000 0.968 96 A HN 1.853 nan 8.150 nan 0.000 0.509 97 A N 2.609 125.407 122.820 -0.036 0.000 2.351 97 A HA 0.432 4.747 4.320 -0.009 0.000 0.257 97 A C 0.337 177.892 177.584 -0.049 0.000 1.087 97 A CA -0.387 51.617 52.037 -0.056 0.000 0.798 97 A CB 0.071 19.051 19.000 -0.033 0.000 1.033 97 A HN 0.832 nan 8.150 nan 0.000 0.488 98 E N 0.980 121.125 120.200 -0.091 0.000 2.104 98 E HA 0.184 4.529 4.350 -0.009 0.000 0.278 98 E C 0.444 177.025 176.600 -0.031 0.000 1.127 98 E CA 0.562 56.920 56.400 -0.069 0.000 0.897 98 E CB 0.306 29.936 29.700 -0.117 0.000 1.043 98 E HN 0.748 nan 8.360 nan 0.000 0.410 99 T N -0.516 114.037 114.554 -0.002 0.000 3.004 99 T HA 0.297 4.642 4.350 -0.009 0.000 0.266 99 T C 1.346 176.054 174.700 0.014 0.000 0.986 99 T CA 0.124 62.231 62.100 0.011 0.000 0.902 99 T CB 0.744 69.632 68.868 0.034 0.000 1.118 99 T HN 0.589 nan 8.240 nan 0.000 0.522 100 G N 1.402 110.209 108.800 0.013 0.000 2.217 100 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.246 100 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.246 100 G C 0.271 175.179 174.900 0.013 0.000 0.990 100 G CA 0.491 45.599 45.100 0.013 0.000 0.627 100 G HN 1.622 nan 8.290 nan 0.000 0.522 101 S N -1.800 113.911 115.700 0.019 0.000 2.727 101 S HA 0.904 5.369 4.470 -0.009 0.000 0.278 101 S C 1.120 175.732 174.600 0.020 0.000 1.186 101 S CA 0.717 58.923 58.200 0.010 0.000 0.836 101 S CB 1.400 64.610 63.200 0.017 0.000 1.186 101 S HN 2.359 nan 8.310 nan 0.000 0.499 102 G N 0.022 108.805 108.800 -0.029 0.000 2.566 102 G HA2 -0.052 3.903 3.960 -0.009 0.000 0.280 102 G HA3 -0.052 3.903 3.960 -0.009 0.000 0.280 102 G C 0.209 175.041 174.900 -0.115 0.000 1.225 102 G CA 0.944 45.987 45.100 -0.095 0.000 0.966 102 G HN 2.167 nan 8.290 nan 0.000 0.560 103 V N -2.850 117.069 119.914 0.008 0.000 3.267 103 V HA 0.916 5.031 4.120 -0.009 0.000 0.317 103 V C 0.424 176.545 176.094 0.046 0.000 1.131 103 V CA -0.140 62.168 62.300 0.014 0.000 1.031 103 V CB 1.460 33.303 31.823 0.035 0.000 1.159 103 V HN 2.092 nan 8.190 nan 0.000 0.454 104 V N 0.230 120.175 119.914 0.053 0.000 2.760 104 V HA 0.867 4.982 4.120 -0.009 0.000 0.309 104 V C 0.451 176.597 176.094 0.086 0.000 1.077 104 V CA 0.496 62.831 62.300 0.059 0.000 0.910 104 V CB 1.558 33.441 31.823 0.099 0.000 1.008 104 V HN 1.486 nan 8.190 nan 0.000 0.424 105 G N 3.407 112.234 108.800 0.044 0.000 2.557 105 G HA2 0.431 4.386 3.960 -0.009 0.000 0.292 105 G HA3 0.431 4.386 3.960 -0.009 0.000 0.292 105 G C 0.915 175.930 174.900 0.191 0.000 1.237 105 G CA 0.200 45.334 45.100 0.055 0.000 0.978 105 G HN 0.784 nan 8.290 nan 0.000 0.498 106 V N 0.370 120.386 119.914 0.170 0.000 2.407 106 V HA 0.056 4.171 4.120 -0.009 0.000 0.248 106 V C 1.838 178.143 176.094 0.352 0.000 1.055 106 V CA 2.193 64.664 62.300 0.285 0.000 1.049 106 V CB -0.429 31.495 31.823 0.168 0.000 0.662 106 V HN 0.832 nan 8.190 nan 0.000 0.455 107 A N 0.164 123.068 122.820 0.139 0.000 3.030 107 A HA 0.552 4.867 4.320 -0.009 0.000 0.335 107 A C -1.682 175.846 177.584 -0.092 0.000 1.089 107 A CA -0.904 51.158 52.037 0.042 0.000 0.807 107 A CB 0.527 19.559 19.000 0.054 0.000 1.099 107 A HN 0.280 nan 8.150 nan 0.000 0.474 108 P HA -0.033 nan 4.420 nan 0.000 0.237 108 P C 0.551 177.720 177.300 -0.219 0.000 1.178 108 P CA 0.925 63.864 63.100 -0.268 0.000 0.766 108 P CB 0.395 31.819 31.700 -0.460 0.000 0.876 109 K N -0.717 119.562 120.400 -0.202 0.000 2.358 109 K HA 0.307 4.622 4.320 -0.009 0.000 0.200 109 K C 0.944 177.507 176.600 -0.062 0.000 1.030 109 K CA -0.342 55.873 56.287 -0.120 0.000 1.097 109 K CB 0.551 32.978 32.500 -0.121 0.000 0.862 109 K HN 0.033 nan 8.250 nan 0.000 0.534 110 A N 1.524 124.314 122.820 -0.050 0.000 2.386 110 A HA 0.203 4.518 4.320 -0.009 0.000 0.248 110 A C -0.198 177.379 177.584 -0.011 0.000 1.082 110 A CA -0.134 51.894 52.037 -0.014 0.000 0.789 110 A CB 0.324 19.324 19.000 -0.001 0.000 1.025 110 A HN 0.051 nan 8.150 nan 0.000 0.490 111 D N 0.291 120.698 120.400 0.012 0.000 2.294 111 D HA 0.543 5.178 4.640 -0.009 0.000 0.250 111 D C -0.498 175.806 176.300 0.007 0.000 1.058 111 D CA 0.143 54.154 54.000 0.017 0.000 0.950 111 D CB 1.344 42.176 40.800 0.053 0.000 1.158 111 D HN 0.387 nan 8.370 nan 0.000 0.453 112 L N 1.098 122.314 121.223 -0.012 0.000 2.346 112 L HA 0.455 4.790 4.340 -0.009 0.000 0.276 112 L C -0.654 176.175 176.870 -0.069 0.000 1.006 112 L CA -0.968 53.849 54.840 -0.038 0.000 0.817 112 L CB 1.465 43.486 42.059 -0.064 0.000 1.272 112 L HN 0.206 nan 8.230 nan 0.000 0.421 113 F N 4.415 124.204 119.950 -0.269 0.000 2.402 113 F HA 0.515 5.037 4.527 -0.009 0.000 0.355 113 F C -0.338 175.232 175.800 -0.383 0.000 1.123 113 F CA -0.746 56.998 58.000 -0.426 0.000 1.021 113 F CB 0.960 39.570 39.000 -0.649 0.000 1.160 113 F HN 0.172 nan 8.300 nan 0.000 0.451 114 I N 7.987 128.009 120.570 -0.914 0.000 2.312 114 I HA 0.241 4.406 4.170 -0.009 0.000 0.291 114 I C -0.152 175.559 176.117 -0.678 0.000 1.031 114 I CA -0.456 60.474 61.300 -0.617 0.000 1.293 114 I CB 0.729 38.462 38.000 -0.445 0.000 1.403 114 I HN 0.496 nan 8.210 nan 0.000 0.484 115 I N 6.397 126.786 120.570 -0.301 0.000 2.371 115 I HA 0.249 4.414 4.170 -0.009 0.000 0.282 115 I C 0.455 176.507 176.117 -0.107 0.000 1.031 115 I CA -0.673 60.494 61.300 -0.221 0.000 1.180 115 I CB 0.945 38.895 38.000 -0.083 0.000 1.336 115 I HN 0.462 nan 8.210 nan 0.000 0.467 116 K N 5.611 125.955 120.400 -0.095 0.000 2.292 116 K HA 0.484 4.799 4.320 -0.009 0.000 0.290 116 K C 0.545 177.121 176.600 -0.039 0.000 1.083 116 K CA -0.009 56.270 56.287 -0.014 0.000 0.918 116 K CB 0.794 33.322 32.500 0.046 0.000 1.089 116 K HN 0.786 nan 8.250 nan 0.000 0.473 117 A N 5.697 128.542 122.820 0.042 0.000 2.469 117 A HA 0.288 4.603 4.320 -0.009 0.000 0.245 117 A C -0.214 177.556 177.584 0.310 0.000 1.221 117 A CA -0.322 51.796 52.037 0.136 0.000 0.946 117 A CB 0.374 19.467 19.000 0.154 0.000 1.049 117 A HN 0.602 nan 8.150 nan 0.000 0.529 118 L N 0.345 121.701 121.223 0.222 0.000 2.381 118 L HA 0.480 4.815 4.340 -0.009 0.000 0.268 118 L C -0.020 176.966 176.870 0.193 0.000 0.997 118 L CA -0.695 54.304 54.840 0.265 0.000 0.818 118 L CB 2.267 44.443 42.059 0.195 0.000 1.310 118 L HN 0.098 nan 8.230 nan 0.000 0.416 119 S N 0.445 116.283 115.700 0.230 0.000 2.652 119 S HA 0.182 4.647 4.470 -0.009 0.000 0.267 119 S C 1.253 175.893 174.600 0.067 0.000 1.201 119 S CA -0.012 58.257 58.200 0.115 0.000 0.996 119 S CB 1.195 64.488 63.200 0.154 0.000 1.054 119 S HN 0.883 nan 8.310 nan 0.000 0.561 120 G N 1.113 109.921 108.800 0.013 0.000 2.450 120 G HA2 -0.238 3.717 3.960 -0.009 0.000 0.220 120 G HA3 -0.238 3.717 3.960 -0.009 0.000 0.220 120 G C 0.762 175.697 174.900 0.057 0.000 1.130 120 G CA 1.186 46.303 45.100 0.028 0.000 0.760 120 G HN 0.838 nan 8.290 nan 0.000 0.557 121 D N -0.863 119.572 120.400 0.059 0.000 2.328 121 D HA 0.242 4.877 4.640 -0.009 0.000 0.226 121 D C 1.663 178.008 176.300 0.075 0.000 1.066 121 D CA 0.500 54.536 54.000 0.059 0.000 0.861 121 D CB -0.567 40.260 40.800 0.045 0.000 0.912 121 D HN 0.475 nan 8.370 nan 0.000 0.521 122 G N -0.125 108.734 108.800 0.098 0.000 2.143 122 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.249 122 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.249 122 G C 0.267 175.239 174.900 0.121 0.000 0.981 122 G CA 0.494 45.662 45.100 0.112 0.000 0.665 122 G HN 0.923 nan 8.290 nan 0.000 0.528 123 S N -0.941 114.831 115.700 0.120 0.000 2.607 123 S HA 0.939 5.404 4.470 -0.009 0.000 0.303 123 S C 0.033 174.711 174.600 0.130 0.000 1.086 123 S CA 0.217 58.481 58.200 0.108 0.000 0.995 123 S CB 2.842 66.076 63.200 0.056 0.000 1.084 123 S HN 1.864 nan 8.310 nan 0.000 0.507 124 G N 0.508 109.347 108.800 0.065 0.000 2.718 124 G HA2 0.518 4.472 3.960 -0.009 0.000 0.295 124 G HA3 0.518 4.472 3.960 -0.009 0.000 0.295 124 G C -1.559 173.126 174.900 -0.358 0.000 1.421 124 G CA -0.865 44.188 45.100 -0.078 0.000 0.902 124 G HN 0.745 nan 8.290 nan 0.000 0.501 125 E N 1.880 121.449 120.200 -1.051 0.000 2.373 125 E HA 0.017 4.362 4.350 -0.009 0.000 0.267 125 E C 1.283 177.573 176.600 -0.516 0.000 1.032 125 E CA -0.729 55.169 56.400 -0.837 0.000 0.889 125 E CB 1.478 30.426 29.700 -1.253 0.000 0.984 125 E HN 0.486 nan 8.360 nan 0.000 0.425 126 M N 3.119 122.467 119.600 -0.419 0.000 2.103 126 M HA -0.188 4.287 4.480 -0.009 0.000 0.255 126 M C 1.665 177.764 176.300 -0.335 0.000 1.074 126 M CA 2.528 57.462 55.300 -0.610 0.000 1.090 126 M CB -1.143 31.164 32.600 -0.488 0.000 1.325 126 M HN 0.721 nan 8.290 nan 0.000 0.403 127 G N -1.277 107.394 108.800 -0.215 0.000 2.443 127 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.219 127 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.219 127 G C 1.038 176.020 174.900 0.137 0.000 1.131 127 G CA 0.535 45.610 45.100 -0.041 0.000 0.775 127 G HN 0.541 nan 8.290 nan 0.000 0.547 128 W N 0.732 121.998 121.300 -0.057 0.000 2.381 128 W HA 0.157 4.812 4.660 -0.008 0.000 0.301 128 W C 2.384 178.884 176.519 -0.032 0.000 1.205 128 W CA -0.134 57.194 57.345 -0.030 0.000 1.285 128 W CB -1.028 28.420 29.460 -0.019 0.000 1.133 128 W HN 0.189 nan 8.180 nan 0.000 0.521 129 I N 0.489 121.148 120.570 0.149 0.000 2.252 129 I HA -0.239 3.926 4.170 -0.009 0.000 0.245 129 I C 2.610 178.758 176.117 0.053 0.000 1.102 129 I CA 1.641 62.981 61.300 0.067 0.000 1.385 129 I CB -1.030 36.944 38.000 -0.043 0.000 1.064 129 I HN -0.146 nan 8.210 nan 0.000 0.414 130 A N 0.702 123.527 122.820 0.009 0.000 1.902 130 A HA -0.263 4.052 4.320 -0.009 0.000 0.217 130 A C 2.395 180.022 177.584 0.072 0.000 1.181 130 A CA 1.968 54.021 52.037 0.028 0.000 0.623 130 A CB -0.553 18.438 19.000 -0.015 0.000 0.818 130 A HN 0.367 nan 8.150 nan 0.000 0.443 131 K N -0.322 120.136 120.400 0.096 0.000 2.097 131 K HA -0.049 4.266 4.320 -0.009 0.000 0.206 131 K C 2.097 178.795 176.600 0.164 0.000 1.049 131 K CA 1.117 57.479 56.287 0.125 0.000 0.933 131 K CB -0.314 32.266 32.500 0.134 0.000 0.717 131 K HN 0.363 nan 8.250 nan 0.000 0.442 132 A N 1.221 124.123 122.820 0.138 0.000 1.902 132 A HA -0.144 4.171 4.320 -0.009 0.000 0.217 132 A C 2.045 179.730 177.584 0.167 0.000 1.181 132 A CA 1.496 53.610 52.037 0.128 0.000 0.623 132 A CB -0.514 18.544 19.000 0.097 0.000 0.818 132 A HN 0.337 nan 8.150 nan 0.000 0.443 133 I N -0.877 119.783 120.570 0.150 0.000 2.202 133 I HA -0.239 3.926 4.170 -0.009 0.000 0.242 133 I C 2.737 178.975 176.117 0.202 0.000 1.091 133 I CA 1.067 62.461 61.300 0.157 0.000 1.368 133 I CB -0.321 37.763 38.000 0.140 0.000 1.058 133 I HN 0.258 nan 8.210 nan 0.000 0.410 134 R N -0.104 120.521 120.500 0.207 0.000 2.083 134 R HA -0.247 4.088 4.340 -0.009 0.000 0.237 134 R C 2.393 178.840 176.300 0.244 0.000 1.137 134 R CA 1.918 58.161 56.100 0.239 0.000 0.951 134 R CB -0.992 29.366 30.300 0.096 0.000 0.851 134 R HN 0.338 nan 8.270 nan 0.000 0.434 135 Y N 1.519 121.884 120.300 0.108 0.000 2.165 135 Y HA -0.273 4.272 4.550 -0.009 0.000 0.286 135 Y C 2.397 178.339 175.900 0.070 0.000 1.155 135 Y CA 1.405 59.563 58.100 0.097 0.000 1.164 135 Y CB -0.482 38.035 38.460 0.095 0.000 0.978 135 Y HN 0.109 nan 8.280 nan 0.000 0.513 136 A N -0.897 122.102 122.820 0.298 0.000 1.902 136 A HA -0.162 4.153 4.320 -0.009 0.000 0.217 136 A C 2.366 180.007 177.584 0.096 0.000 1.181 136 A CA 2.051 54.177 52.037 0.148 0.000 0.623 136 A CB -1.305 17.761 19.000 0.110 0.000 0.818 136 A HN 0.318 nan 8.150 nan 0.000 0.443 137 V N 0.561 120.541 119.914 0.110 0.000 2.343 137 V HA -0.223 3.892 4.120 -0.009 0.000 0.247 137 V C 1.971 178.081 176.094 0.027 0.000 1.051 137 V CA 2.313 64.637 62.300 0.040 0.000 1.036 137 V CB -0.724 31.097 31.823 -0.003 0.000 0.654 137 V HN 0.490 nan 8.190 nan 0.000 0.451 138 D N -2.049 118.382 120.400 0.051 0.000 2.249 138 D HA -0.047 4.588 4.640 -0.009 0.000 0.205 138 D C 0.694 176.938 176.300 -0.094 0.000 0.962 138 D CA 0.019 54.008 54.000 -0.018 0.000 0.860 138 D CB -0.117 40.669 40.800 -0.022 0.000 0.955 138 D HN 0.592 nan 8.370 nan 0.000 0.505 139 W N 2.608 123.722 121.300 -0.311 0.000 2.223 139 W HA 0.118 4.773 4.660 -0.008 0.000 0.334 139 W C 0.080 176.447 176.519 -0.254 0.000 1.334 139 W CA 0.037 57.155 57.345 -0.378 0.000 1.246 139 W CB 0.522 29.657 29.460 -0.541 0.000 1.184 139 W HN -0.315 nan 8.180 nan 0.000 0.563 140 R N 4.452 124.244 120.500 -1.181 0.000 2.744 140 R HA 0.465 4.800 4.340 -0.009 0.000 0.279 140 R C 0.284 175.473 176.300 -1.851 0.000 0.977 140 R CA -0.711 54.621 56.100 -1.281 0.000 0.906 140 R CB 1.196 31.147 30.300 -0.581 0.000 1.197 140 R HN 0.769 nan 8.270 nan 0.000 0.463 141 G N 1.329 109.188 108.800 -1.569 0.000 2.621 141 G HA2 0.252 4.207 3.960 -0.009 0.000 0.271 141 G HA3 0.252 4.207 3.960 -0.009 0.000 0.271 141 G C -1.659 173.020 174.900 -0.369 0.000 1.236 141 G CA -0.913 43.717 45.100 -0.783 0.000 0.958 141 G HN 0.244 nan 8.290 nan 0.000 0.512 142 P HA 0.036 nan 4.420 nan 0.000 0.221 142 P C 1.096 178.346 177.300 -0.083 0.000 1.150 142 P CA 1.128 64.176 63.100 -0.087 0.000 0.800 142 P CB 0.256 31.950 31.700 -0.010 0.000 0.787 143 K N -1.201 119.156 120.400 -0.072 0.000 2.493 143 K HA 0.372 4.687 4.320 -0.009 0.000 0.207 143 K C 0.836 177.386 176.600 -0.082 0.000 1.033 143 K CA 0.524 56.776 56.287 -0.058 0.000 1.161 143 K CB -0.102 32.385 32.500 -0.023 0.000 0.873 143 K HN 0.079 nan 8.250 nan 0.000 0.491 144 G N 1.853 110.568 108.800 -0.142 0.000 2.143 144 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.249 144 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.249 144 G C -0.295 174.522 174.900 -0.139 0.000 0.981 144 G CA -0.118 44.891 45.100 -0.151 0.000 0.665 144 G HN 0.385 nan 8.290 nan 0.000 0.528 145 E N 0.533 120.656 120.200 -0.128 0.000 2.436 145 E HA 0.473 4.817 4.350 -0.009 0.000 0.262 145 E C 0.734 177.314 176.600 -0.033 0.000 1.063 145 E CA 0.894 57.280 56.400 -0.023 0.000 0.944 145 E CB 0.344 30.102 29.700 0.096 0.000 0.950 145 E HN 0.811 nan 8.360 nan 0.000 0.444 146 Q N 0.866 120.735 119.800 0.114 0.000 2.482 146 Q HA 0.433 4.768 4.340 -0.009 0.000 0.286 146 Q C -1.147 174.966 176.000 0.189 0.000 1.007 146 Q CA -0.879 55.026 55.803 0.170 0.000 0.801 146 Q CB 1.017 29.773 28.738 0.031 0.000 1.455 146 Q HN 0.405 nan 8.270 nan 0.000 0.398 147 M N 1.909 121.620 119.600 0.186 0.000 2.162 147 M HA 0.324 4.799 4.480 -0.009 0.000 0.356 147 M C 0.579 176.910 176.300 0.051 0.000 1.303 147 M CA -0.130 55.220 55.300 0.084 0.000 1.116 147 M CB 0.771 33.390 32.600 0.030 0.000 1.632 147 M HN 0.545 nan 8.290 nan 0.000 0.469 148 R N 3.156 123.682 120.500 0.043 0.000 2.397 148 R HA 0.410 4.745 4.340 -0.009 0.000 0.241 148 R C -0.459 175.861 176.300 0.033 0.000 0.914 148 R CA 0.355 56.472 56.100 0.029 0.000 1.071 148 R CB 0.332 30.649 30.300 0.029 0.000 1.116 148 R HN 0.598 nan 8.270 nan 0.000 0.524 149 I N 0.917 121.509 120.570 0.037 0.000 2.607 149 I HA 0.374 4.539 4.170 -0.009 0.000 0.290 149 I C -0.735 175.408 176.117 0.043 0.000 1.129 149 I CA -0.642 60.684 61.300 0.043 0.000 1.042 149 I CB 2.573 40.599 38.000 0.043 0.000 1.242 149 I HN -0.231 nan 8.210 nan 0.000 0.421 150 I N 3.796 124.398 120.570 0.053 0.000 2.603 150 I HA 0.568 4.733 4.170 -0.009 0.000 0.300 150 I C -0.209 175.947 176.117 0.065 0.000 1.017 150 I CA -0.489 60.847 61.300 0.060 0.000 1.098 150 I CB 2.419 40.463 38.000 0.073 0.000 1.279 150 I HN 0.455 nan 8.210 nan 0.000 0.437 151 T N 6.368 120.961 114.554 0.064 0.000 2.886 151 T HA 0.753 5.098 4.350 -0.009 0.000 0.292 151 T C -0.933 173.820 174.700 0.087 0.000 1.012 151 T CA -0.476 61.666 62.100 0.070 0.000 0.982 151 T CB 0.952 69.851 68.868 0.053 0.000 1.018 151 T HN 0.462 nan 8.240 nan 0.000 0.451 152 M N 2.311 121.973 119.600 0.102 0.000 2.531 152 M HA 0.469 4.944 4.480 -0.009 0.000 0.286 152 M C -0.516 175.860 176.300 0.127 0.000 1.232 152 M CA -0.720 54.655 55.300 0.125 0.000 0.877 152 M CB 2.832 35.514 32.600 0.137 0.000 1.726 152 M HN 0.476 nan 8.290 nan 0.000 0.463 153 S N 2.697 118.483 115.700 0.144 0.000 2.526 153 S HA 0.473 4.938 4.470 -0.009 0.000 0.220 153 S C -1.068 173.576 174.600 0.073 0.000 1.159 153 S CA -0.616 57.651 58.200 0.111 0.000 1.196 153 S CB -0.131 63.169 63.200 0.167 0.000 1.225 153 S HN 0.516 nan 8.310 nan 0.000 0.432 154 L N -2.029 119.268 121.223 0.124 0.000 2.359 154 L HA 1.135 5.470 4.340 -0.009 0.000 0.256 154 L C -0.353 176.660 176.870 0.238 0.000 1.026 154 L CA -0.671 54.278 54.840 0.181 0.000 0.828 154 L CB 1.166 43.355 42.059 0.216 0.000 1.406 154 L HN 0.123 nan 8.230 nan 0.000 0.413 155 G N -1.540 107.450 108.800 0.316 0.000 2.601 155 G HA2 0.715 4.670 3.960 -0.009 0.000 0.291 155 G HA3 0.715 4.670 3.960 -0.009 0.000 0.291 155 G C -1.454 173.346 174.900 -0.167 0.000 1.456 155 G CA -0.220 45.010 45.100 0.218 0.000 0.804 155 G HN 1.075 nan 8.290 nan 0.000 0.499 156 G N -0.865 107.530 108.800 -0.674 0.000 2.695 156 G HA2 0.752 4.707 3.960 -0.009 0.000 0.290 156 G HA3 0.752 4.707 3.960 -0.009 0.000 0.290 156 G C -2.270 172.199 174.900 -0.717 0.000 1.410 156 G CA -1.030 43.273 45.100 -1.328 0.000 0.844 156 G HN 0.368 nan 8.290 nan 0.000 0.478 157 P HA 0.125 nan 4.420 nan 0.000 0.230 157 P C 0.673 177.985 177.300 0.020 0.000 1.168 157 P CA 0.627 63.607 63.100 -0.200 0.000 0.793 157 P CB 0.443 32.008 31.700 -0.226 0.000 0.851 158 T N 1.395 115.927 114.554 -0.037 0.000 2.829 158 T HA 0.226 4.571 4.350 -0.009 0.000 0.282 158 T C -0.480 174.099 174.700 -0.202 0.000 0.990 158 T CA -0.115 61.969 62.100 -0.027 0.000 1.028 158 T CB 0.819 69.717 68.868 0.049 0.000 0.951 158 T HN -0.123 nan 8.240 nan 0.000 0.460 159 D N 2.662 122.748 120.400 -0.523 0.000 2.380 159 D HA 0.292 4.927 4.640 -0.009 0.000 0.230 159 D C -0.259 175.937 176.300 -0.174 0.000 1.154 159 D CA -0.363 53.197 54.000 -0.732 0.000 0.859 159 D CB 0.337 40.683 40.800 -0.756 0.000 1.045 159 D HN 0.477 nan 8.370 nan 0.000 0.495 160 S N 2.847 118.537 115.700 -0.018 0.000 2.532 160 S HA 0.340 4.805 4.470 -0.009 0.000 0.301 160 S C 0.955 175.587 174.600 0.052 0.000 1.083 160 S CA -0.763 57.448 58.200 0.019 0.000 1.025 160 S CB 2.025 65.230 63.200 0.008 0.000 1.056 160 S HN 0.254 nan 8.310 nan 0.000 0.494 161 E N 1.656 121.871 120.200 0.025 0.000 2.160 161 E HA -0.194 4.151 4.350 -0.009 0.000 0.195 161 E C 1.620 178.212 176.600 -0.013 0.000 0.991 161 E CA 1.427 57.832 56.400 0.008 0.000 0.810 161 E CB -0.226 29.465 29.700 -0.016 0.000 0.742 161 E HN 0.947 nan 8.360 nan 0.000 0.466 162 E N 0.240 120.430 120.200 -0.017 0.000 2.077 162 E HA -0.184 4.161 4.350 -0.009 0.000 0.193 162 E C 2.081 178.668 176.600 -0.023 0.000 0.989 162 E CA 0.688 57.069 56.400 -0.031 0.000 0.800 162 E CB -0.007 29.671 29.700 -0.037 0.000 0.746 162 E HN 0.089 nan 8.360 nan 0.000 0.452 163 L N 0.488 121.708 121.223 -0.004 0.000 2.072 163 L HA -0.123 4.212 4.340 -0.009 0.000 0.205 163 L C 2.227 179.109 176.870 0.020 0.000 1.079 163 L CA 2.111 56.968 54.840 0.028 0.000 0.752 163 L CB -0.755 41.338 42.059 0.057 0.000 0.906 163 L HN 0.261 nan 8.230 nan 0.000 0.436 164 H N -1.338 117.582 119.070 -0.250 0.000 2.387 164 H HA -0.158 4.393 4.556 -0.008 0.000 0.299 164 H C 1.499 176.642 175.328 -0.307 0.000 1.090 164 H CA 1.187 56.851 56.048 -0.639 0.000 1.332 164 H CB 0.387 29.692 29.762 -0.761 0.000 1.386 164 H HN 0.367 nan 8.280 nan 0.000 0.516 165 D N 0.219 120.565 120.400 -0.088 0.000 2.178 165 D HA -0.108 4.526 4.640 -0.009 0.000 0.201 165 D C 2.160 178.456 176.300 -0.007 0.000 0.980 165 D CA 1.024 54.970 54.000 -0.089 0.000 0.842 165 D CB -0.340 40.409 40.800 -0.085 0.000 0.948 165 D HN 0.497 nan 8.370 nan 0.000 0.472 166 A N 0.432 123.261 122.820 0.015 0.000 1.898 166 A HA -0.115 4.200 4.320 -0.009 0.000 0.216 166 A C 2.497 180.163 177.584 0.136 0.000 1.181 166 A CA 0.997 53.083 52.037 0.083 0.000 0.620 166 A CB -0.670 18.369 19.000 0.065 0.000 0.819 166 A HN 0.141 nan 8.150 nan 0.000 0.442 167 V N 0.198 120.166 119.914 0.089 0.000 2.343 167 V HA -0.274 3.841 4.120 -0.009 0.000 0.247 167 V C 2.443 178.584 176.094 0.079 0.000 1.051 167 V CA 2.366 64.726 62.300 0.099 0.000 1.036 167 V CB -0.632 31.254 31.823 0.105 0.000 0.654 167 V HN 0.554 nan 8.190 nan 0.000 0.451 168 K N -1.069 119.357 120.400 0.045 0.000 2.097 168 K HA -0.208 4.107 4.320 -0.009 0.000 0.206 168 K C 2.182 178.815 176.600 0.055 0.000 1.049 168 K CA 1.776 58.069 56.287 0.009 0.000 0.933 168 K CB -0.360 32.091 32.500 -0.081 0.000 0.717 168 K HN 0.524 nan 8.250 nan 0.000 0.442 169 Y N 1.578 121.856 120.300 -0.037 0.000 2.165 169 Y HA -0.269 4.276 4.550 -0.009 0.000 0.286 169 Y C 2.193 178.088 175.900 -0.009 0.000 1.155 169 Y CA 1.358 59.443 58.100 -0.024 0.000 1.164 169 Y CB -0.439 38.010 38.460 -0.018 0.000 0.978 169 Y HN 0.045 nan 8.280 nan 0.000 0.513 170 A N -0.790 122.018 122.820 -0.021 0.000 1.855 170 A HA -0.140 4.175 4.320 -0.009 0.000 0.215 170 A C 2.402 179.926 177.584 -0.099 0.000 1.191 170 A CA 1.975 53.959 52.037 -0.087 0.000 0.613 170 A CB -1.366 17.655 19.000 0.034 0.000 0.829 170 A HN 0.303 nan 8.150 nan 0.000 0.442 171 V N 1.216 121.105 119.914 -0.042 0.000 2.332 171 V HA -0.249 3.866 4.120 -0.009 0.000 0.248 171 V C 2.963 179.017 176.094 -0.065 0.000 1.055 171 V CA 2.457 64.734 62.300 -0.039 0.000 1.038 171 V CB -0.770 31.045 31.823 -0.013 0.000 0.651 171 V HN 0.813 nan 8.190 nan 0.000 0.450 172 S N -0.196 115.454 115.700 -0.083 0.000 2.447 172 S HA -0.096 4.369 4.470 -0.009 0.000 0.233 172 S C 1.362 175.883 174.600 -0.133 0.000 1.006 172 S CA 1.037 59.182 58.200 -0.090 0.000 0.957 172 S CB -0.407 62.753 63.200 -0.067 0.000 0.773 172 S HN 0.661 nan 8.310 nan 0.000 0.507 173 N N 2.193 120.768 118.700 -0.209 0.000 2.327 173 N HA 0.162 4.897 4.740 -0.009 0.000 0.231 173 N C -0.618 174.811 175.510 -0.136 0.000 1.130 173 N CA -0.015 52.905 53.050 -0.217 0.000 0.845 173 N CB -0.062 38.194 38.487 -0.385 0.000 1.073 173 N HN 0.285 nan 8.380 nan 0.000 0.496 174 N N -0.055 118.590 118.700 -0.092 0.000 2.747 174 N HA -0.141 4.594 4.740 -0.009 0.000 0.249 174 N C -1.001 174.488 175.510 -0.036 0.000 1.107 174 N CA 0.449 53.467 53.050 -0.054 0.000 0.707 174 N CB -1.426 37.034 38.487 -0.045 0.000 1.054 174 N HN 0.025 nan 8.380 nan 0.000 0.555 175 V N 0.674 120.565 119.914 -0.039 0.000 2.384 175 V HA 0.281 4.396 4.120 -0.009 0.000 0.287 175 V C 0.548 176.648 176.094 0.010 0.000 1.020 175 V CA -0.661 61.632 62.300 -0.011 0.000 0.850 175 V CB 1.960 33.774 31.823 -0.016 0.000 0.987 175 V HN 0.183 nan 8.190 nan 0.000 0.436 176 S N 3.971 119.688 115.700 0.029 0.000 2.533 176 S HA 0.293 4.757 4.470 -0.009 0.000 0.282 176 S C -0.011 174.622 174.600 0.055 0.000 1.304 176 S CA -0.363 57.867 58.200 0.049 0.000 1.063 176 S CB 0.966 64.206 63.200 0.066 0.000 0.881 176 S HN 0.502 nan 8.310 nan 0.000 0.493 177 V N 5.319 125.269 119.914 0.061 0.000 2.311 177 V HA 0.301 4.416 4.120 -0.009 0.000 0.275 177 V C 0.304 176.449 176.094 0.084 0.000 1.022 177 V CA -0.550 61.796 62.300 0.077 0.000 0.830 177 V CB 0.692 32.568 31.823 0.089 0.000 1.012 177 V HN 0.659 nan 8.190 nan 0.000 0.452 181 A N 1.100 123.913 122.820 -0.011 0.000 2.285 181 A HA 0.932 5.247 4.320 -0.009 0.000 0.310 181 A C 0.281 177.831 177.584 -0.056 0.000 1.266 181 A CA 0.249 52.266 52.037 -0.034 0.000 0.832 181 A CB 0.640 19.617 19.000 -0.038 0.000 1.163 181 A HN 2.566 nan 8.150 nan 0.000 0.499 193 E N 0.499 120.578 120.200 -0.201 0.000 2.347 193 E HA 0.059 4.404 4.350 -0.009 0.000 0.196 193 E C 0.033 176.197 176.600 -0.727 0.000 1.008 193 E CA 0.841 56.955 56.400 -0.477 0.000 0.852 193 E CB -0.398 28.932 29.700 -0.617 0.000 0.783 193 E HN 0.319 nan 8.360 nan 0.000 0.505 194 F N 0.205 120.052 119.950 -0.171 0.000 2.708 194 F HA 0.479 5.000 4.527 -0.010 0.000 0.300 194 F C 1.808 177.478 175.800 -0.217 0.000 1.118 194 F CA -0.310 57.582 58.000 -0.179 0.000 1.307 194 F CB 0.506 39.434 39.000 -0.121 0.000 0.986 194 F HN 0.015 nan 8.300 nan 0.000 0.522 195 A N -0.516 122.184 122.820 -0.200 0.000 1.883 195 A HA -0.152 4.163 4.320 -0.009 0.000 0.217 195 A C 0.259 177.452 177.584 -0.651 0.000 1.186 195 A CA 1.477 53.240 52.037 -0.457 0.000 0.624 195 A CB -0.754 17.853 19.000 -0.656 0.000 0.822 195 A HN 0.326 nan 8.150 nan 0.000 0.444 196 Y N -1.495 118.708 120.300 -0.161 0.000 2.387 196 Y HA 0.412 4.957 4.550 -0.007 0.000 0.336 196 Y C -1.665 174.313 175.900 0.130 0.000 1.067 196 Y CA -2.199 55.809 58.100 -0.153 0.000 1.114 196 Y CB 1.231 39.612 38.460 -0.132 0.000 1.208 196 Y HN 0.063 nan 8.280 nan 0.000 0.458 197 P HA 0.046 nan 4.420 nan 0.000 0.255 197 P C 0.827 178.134 177.300 0.011 0.000 1.248 197 P CA 0.769 63.974 63.100 0.176 0.000 0.807 197 P CB 0.248 32.185 31.700 0.395 0.000 1.150 198 A N 1.586 124.385 122.820 -0.036 0.000 1.917 198 A HA -0.139 4.175 4.320 -0.009 0.000 0.219 198 A C 2.367 179.873 177.584 -0.130 0.000 1.182 198 A CA 2.129 54.137 52.037 -0.049 0.000 0.633 198 A CB -1.496 17.474 19.000 -0.050 0.000 0.819 198 A HN 0.256 nan 8.150 nan 0.000 0.448 199 A N -1.891 120.726 122.820 -0.339 0.000 2.172 199 A HA 0.187 4.502 4.320 -0.009 0.000 0.216 199 A C 0.484 177.951 177.584 -0.195 0.000 1.154 199 A CA 0.188 52.010 52.037 -0.358 0.000 0.701 199 A CB -0.486 18.124 19.000 -0.650 0.000 0.789 199 A HN 0.436 nan 8.150 nan 0.000 0.465 200 Y N 0.042 120.318 120.300 -0.039 0.000 2.425 200 Y HA 0.092 4.638 4.550 -0.007 0.000 0.331 200 Y C 1.463 177.355 175.900 -0.014 0.000 1.157 200 Y CA -0.288 57.767 58.100 -0.074 0.000 1.372 200 Y CB 0.149 38.511 38.460 -0.162 0.000 1.253 200 Y HN 0.377 nan 8.280 nan 0.000 0.536 201 N N 1.573 120.398 118.700 0.209 0.000 2.205 201 N HA -0.196 4.539 4.740 -0.009 0.000 0.186 201 N C 1.063 176.609 175.510 0.060 0.000 1.015 201 N CA 1.632 54.748 53.050 0.109 0.000 0.862 201 N CB 0.185 38.733 38.487 0.103 0.000 0.986 201 N HN 0.686 nan 8.380 nan 0.000 0.429 202 E N -0.755 119.511 120.200 0.110 0.000 2.338 202 E HA 0.022 4.367 4.350 -0.009 0.000 0.197 202 E C -0.072 176.540 176.600 0.019 0.000 1.007 202 E CA 0.234 56.661 56.400 0.044 0.000 0.849 202 E CB 0.199 29.949 29.700 0.083 0.000 0.774 202 E HN 0.108 nan 8.360 nan 0.000 0.506 203 V N 1.554 121.511 119.914 0.072 0.000 2.686 203 V HA 0.128 4.243 4.120 -0.009 0.000 0.295 203 V C 0.415 176.529 176.094 0.033 0.000 1.057 203 V CA -0.494 61.851 62.300 0.075 0.000 1.012 203 V CB 1.298 33.200 31.823 0.131 0.000 1.006 203 V HN 0.105 nan 8.190 nan 0.000 0.477 204 I N 4.227 124.830 120.570 0.055 0.000 2.347 204 I HA 0.342 4.506 4.170 -0.009 0.000 0.294 204 I C 0.652 176.820 176.117 0.086 0.000 1.090 204 I CA 0.219 61.576 61.300 0.096 0.000 1.314 204 I CB 0.660 38.749 38.000 0.148 0.000 1.423 204 I HN 0.678 nan 8.210 nan 0.000 0.503 205 A N 7.231 130.094 122.820 0.072 0.000 2.260 205 A HA 0.637 4.951 4.320 -0.009 0.000 0.308 205 A C -0.325 177.285 177.584 0.044 0.000 1.254 205 A CA -0.415 51.649 52.037 0.046 0.000 0.874 205 A CB 0.617 19.628 19.000 0.019 0.000 1.153 205 A HN 0.465 nan 8.150 nan 0.000 0.527 206 V N 2.973 122.908 119.914 0.036 0.000 2.398 206 V HA 0.646 4.761 4.120 -0.009 0.000 0.286 206 V C 0.980 177.079 176.094 0.008 0.000 1.026 206 V CA -0.064 62.254 62.300 0.030 0.000 0.868 206 V CB 1.392 33.242 31.823 0.044 0.000 0.982 206 V HN 1.073 nan 8.190 nan 0.000 0.443 207 G N 2.709 111.506 108.800 -0.005 0.000 2.511 207 G HA2 0.736 4.691 3.960 -0.009 0.000 0.316 207 G HA3 0.736 4.691 3.960 -0.009 0.000 0.316 207 G C -0.575 174.313 174.900 -0.020 0.000 1.210 207 G CA -0.288 44.793 45.100 -0.031 0.000 0.969 207 G HN 1.075 nan 8.290 nan 0.000 0.492 208 A N -0.758 122.034 122.820 -0.047 0.000 2.337 208 A HA 0.778 5.093 4.320 -0.009 0.000 0.329 208 A C -0.050 177.495 177.584 -0.066 0.000 1.146 208 A CA -0.406 51.608 52.037 -0.038 0.000 0.800 208 A CB 1.497 20.471 19.000 -0.043 0.000 1.220 208 A HN 1.872 nan 8.150 nan 0.000 0.472 209 V N -0.163 119.734 119.914 -0.029 0.000 3.113 209 V HA 0.815 4.929 4.120 -0.009 0.000 0.316 209 V C -0.357 175.661 176.094 -0.127 0.000 1.125 209 V CA -0.699 61.566 62.300 -0.058 0.000 1.026 209 V CB 1.713 33.527 31.823 -0.014 0.000 1.080 209 V HN 0.973 nan 8.190 nan 0.000 0.444 210 D N 0.299 120.613 120.400 -0.143 0.000 2.478 210 D HA 0.283 4.918 4.640 -0.009 0.000 0.269 210 D C 0.463 176.637 176.300 -0.210 0.000 1.232 210 D CA -0.611 53.237 54.000 -0.253 0.000 1.059 210 D CB 0.315 41.030 40.800 -0.142 0.000 1.104 210 D HN 0.355 nan 8.370 nan 0.000 0.566 211 F N -0.731 119.201 119.950 -0.029 0.000 2.699 211 F HA 0.056 4.579 4.527 -0.007 0.000 0.298 211 F C 1.263 177.006 175.800 -0.096 0.000 1.154 211 F CA 0.388 58.353 58.000 -0.059 0.000 1.457 211 F CB -0.320 38.667 39.000 -0.022 0.000 1.106 211 F HN 0.227 nan 8.300 nan 0.000 0.585 212 D N 0.029 120.468 120.400 0.066 0.000 2.388 212 D HA 0.171 4.806 4.640 -0.009 0.000 0.221 212 D C 1.111 177.392 176.300 -0.033 0.000 1.133 212 D CA 0.224 54.231 54.000 0.012 0.000 0.831 212 D CB 0.079 40.901 40.800 0.036 0.000 0.962 212 D HN 0.202 nan 8.370 nan 0.000 0.502 213 L N -0.173 120.988 121.223 -0.103 0.000 4.040 213 L HA -0.285 4.050 4.340 -0.009 0.000 0.410 213 L C 0.067 177.000 176.870 0.105 0.000 1.187 213 L CA 0.644 55.408 54.840 -0.128 0.000 0.956 213 L CB -1.642 40.271 42.059 -0.244 0.000 2.022 213 L HN 0.053 nan 8.230 nan 0.000 0.897 214 R N 0.549 121.112 120.500 0.104 0.000 2.349 214 R HA 0.611 4.946 4.340 -0.009 0.000 0.299 214 R C 0.214 176.530 176.300 0.027 0.000 1.027 214 R CA -0.877 55.346 56.100 0.205 0.000 0.958 214 R CB 1.123 31.541 30.300 0.195 0.000 1.047 214 R HN 0.107 nan 8.270 nan 0.000 0.468 215 L N 1.686 122.779 121.223 -0.217 0.000 2.490 215 L HA -0.044 4.291 4.340 -0.009 0.000 0.274 215 L C 1.143 177.878 176.870 -0.223 0.000 1.201 215 L CA 0.344 54.887 54.840 -0.495 0.000 0.869 215 L CB 0.872 42.144 42.059 -1.312 0.000 1.123 215 L HN 0.762 nan 8.230 nan 0.000 0.484 216 S N 0.362 115.953 115.700 -0.181 0.000 2.562 216 S HA 0.008 4.473 4.470 -0.009 0.000 0.221 216 S C 0.506 175.065 174.600 -0.068 0.000 0.975 216 S CA 0.899 59.048 58.200 -0.084 0.000 0.918 216 S CB -0.373 62.778 63.200 -0.081 0.000 0.772 216 S HN 0.851 nan 8.310 nan 0.000 0.531 217 D N 0.422 120.732 120.400 -0.150 0.000 2.319 217 D HA 0.569 5.204 4.640 -0.009 0.000 0.237 217 D C -0.664 175.531 176.300 -0.175 0.000 1.353 217 D CA -0.638 53.302 54.000 -0.099 0.000 0.992 217 D CB -0.047 40.691 40.800 -0.103 0.000 1.368 217 D HN 0.056 nan 8.370 nan 0.000 0.564 223 E N 2.031 122.195 120.200 -0.060 0.000 2.316 223 E HA 0.212 4.557 4.350 -0.009 0.000 0.275 223 E C -0.554 176.014 176.600 -0.053 0.000 1.029 223 E CA 0.164 56.524 56.400 -0.068 0.000 0.871 223 E CB 1.102 30.760 29.700 -0.070 0.000 1.022 223 E HN 0.310 nan 8.360 nan 0.000 0.418 224 E N 3.013 123.183 120.200 -0.051 0.000 2.042 224 E HA 0.255 4.600 4.350 -0.009 0.000 0.260 224 E C 0.052 176.646 176.600 -0.010 0.000 0.975 224 E CA -0.238 56.147 56.400 -0.026 0.000 0.799 224 E CB 0.266 29.951 29.700 -0.024 0.000 1.131 224 E HN 0.415 nan 8.360 nan 0.000 0.423 225 I N -1.245 119.324 120.570 -0.002 0.000 2.607 225 I HA 0.397 4.561 4.170 -0.009 0.000 0.305 225 I C 0.241 176.385 176.117 0.045 0.000 0.995 225 I CA -0.680 60.627 61.300 0.012 0.000 1.148 225 I CB 1.844 39.839 38.000 -0.007 0.000 1.323 225 I HN 0.121 nan 8.210 nan 0.000 0.461 226 D N 3.717 124.162 120.400 0.075 0.000 2.338 226 D HA 0.344 4.979 4.640 -0.009 0.000 0.208 226 D C 0.197 176.539 176.300 0.071 0.000 0.997 226 D CA 1.099 55.170 54.000 0.119 0.000 0.880 226 D CB 1.548 42.486 40.800 0.231 0.000 0.980 226 D HN 0.548 nan 8.370 nan 0.000 0.509 227 I N 0.242 120.839 120.570 0.045 0.000 2.897 227 I HA 0.105 4.270 4.170 -0.009 0.000 0.299 227 I C -1.798 174.327 176.117 0.014 0.000 1.527 227 I CA -0.851 60.460 61.300 0.018 0.000 0.979 227 I CB 2.254 40.249 38.000 -0.008 0.000 1.360 227 I HN -0.265 nan 8.210 nan 0.000 0.495 228 V N 2.622 122.550 119.914 0.022 0.000 2.919 228 V HA 1.079 5.194 4.120 -0.009 0.000 0.316 228 V C -0.449 175.646 176.094 0.002 0.000 1.077 228 V CA 0.011 62.338 62.300 0.044 0.000 0.977 228 V CB 1.306 33.188 31.823 0.098 0.000 1.039 228 V HN 1.072 nan 8.190 nan 0.000 0.441 229 A N 2.840 125.677 122.820 0.029 0.000 2.588 229 A HA 0.976 5.291 4.320 -0.009 0.000 0.290 229 A C -3.271 174.336 177.584 0.037 0.000 1.136 229 A CA -1.778 50.225 52.037 -0.057 0.000 0.681 229 A CB 1.459 20.376 19.000 -0.139 0.000 1.282 229 A HN 0.701 nan 8.150 nan 0.000 0.421 230 P HA 0.300 nan 4.420 nan 0.000 0.267 230 P C 0.553 177.772 177.300 -0.135 0.000 1.209 230 P CA 0.830 63.836 63.100 -0.157 0.000 0.763 230 P CB 0.853 32.448 31.700 -0.175 0.000 0.816 231 G N 1.860 110.577 108.800 -0.138 0.000 3.443 231 G HA2 0.238 4.193 3.960 -0.009 0.000 0.252 231 G HA3 0.238 4.193 3.960 -0.009 0.000 0.252 231 G C -0.499 174.345 174.900 -0.094 0.000 1.015 231 G CA 0.088 45.157 45.100 -0.052 0.000 0.891 231 G HN 0.397 nan 8.290 nan 0.000 0.510 232 V N 0.648 120.413 119.914 -0.249 0.000 2.487 232 V HA 0.697 4.812 4.120 -0.009 0.000 0.298 232 V C 0.978 176.932 176.094 -0.234 0.000 1.028 232 V CA 0.064 62.235 62.300 -0.214 0.000 0.860 232 V CB 1.002 32.695 31.823 -0.218 0.000 0.991 232 V HN 0.755 nan 8.190 nan 0.000 0.427 233 G N 4.953 113.736 108.800 -0.028 0.000 2.272 233 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.280 233 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.280 233 G C -0.214 174.823 174.900 0.227 0.000 1.067 233 G CA -0.283 44.878 45.100 0.101 0.000 0.902 233 G HN 0.485 nan 8.290 nan 0.000 0.500 234 I N 0.537 121.230 120.570 0.206 0.000 2.297 234 I HA 0.279 4.444 4.170 -0.009 0.000 0.291 234 I C 0.773 177.072 176.117 0.303 0.000 1.033 234 I CA -0.688 60.794 61.300 0.305 0.000 1.253 234 I CB 1.016 39.214 38.000 0.330 0.000 1.396 234 I HN 0.107 nan 8.210 nan 0.000 0.476 235 K N 4.214 124.755 120.400 0.235 0.000 2.258 235 K HA 0.515 4.830 4.320 -0.009 0.000 0.284 235 K C 0.035 176.673 176.600 0.063 0.000 1.051 235 K CA -0.127 56.267 56.287 0.178 0.000 0.923 235 K CB 1.566 34.137 32.500 0.117 0.000 1.046 235 K HN 0.606 nan 8.250 nan 0.000 0.474 236 S N 0.818 116.519 115.700 0.002 0.000 2.752 236 S HA 0.350 4.815 4.470 -0.009 0.000 0.284 236 S C -0.936 173.699 174.600 0.059 0.000 1.189 236 S CA -0.807 57.267 58.200 -0.211 0.000 0.835 236 S CB 1.019 63.635 63.200 -0.974 0.000 1.192 236 S HN 0.663 nan 8.310 nan 0.000 0.506 237 T N 0.361 114.875 114.554 -0.067 0.000 2.900 237 T HA 0.512 4.857 4.350 -0.009 0.000 0.307 237 T C -0.710 173.987 174.700 -0.005 0.000 1.065 237 T CA 0.220 62.186 62.100 -0.223 0.000 1.105 237 T CB 0.422 68.898 68.868 -0.653 0.000 0.979 237 T HN 0.569 nan 8.240 nan 0.000 0.544 238 Y N -0.209 119.974 120.300 -0.195 0.000 2.840 238 Y HA 0.498 5.043 4.550 -0.008 0.000 0.324 238 Y C -0.584 175.338 175.900 0.037 0.000 1.378 238 Y CA -1.640 56.447 58.100 -0.021 0.000 1.077 238 Y CB 1.101 39.593 38.460 0.054 0.000 1.361 238 Y HN 0.772 nan 8.280 nan 0.000 0.459 239 L N 2.328 123.421 121.223 -0.217 0.000 2.492 239 L HA 0.043 4.378 4.340 -0.009 0.000 0.280 239 L C 0.091 176.959 176.870 -0.003 0.000 1.240 239 L CA 0.778 55.531 54.840 -0.146 0.000 0.831 239 L CB 0.028 41.935 42.059 -0.253 0.000 1.100 239 L HN 0.722 nan 8.230 nan 0.000 0.505 240 D N 1.146 121.524 120.400 -0.037 0.000 2.751 240 D HA -0.192 4.443 4.640 -0.009 0.000 0.233 240 D C 0.562 176.798 176.300 -0.106 0.000 1.149 240 D CA 1.090 55.060 54.000 -0.049 0.000 0.682 240 D CB -0.852 39.944 40.800 -0.008 0.000 1.068 240 D HN 0.788 nan 8.370 nan 0.000 0.429 241 S N -2.985 112.582 115.700 -0.221 0.000 3.476 241 S HA -0.193 4.272 4.470 -0.009 0.000 0.309 241 S C 0.949 175.304 174.600 -0.409 0.000 1.222 241 S CA 1.133 58.989 58.200 -0.574 0.000 0.922 241 S CB -1.234 61.717 63.200 -0.415 0.000 1.023 241 S HN 0.839 nan 8.310 nan 0.000 0.591 242 G N -0.933 107.763 108.800 -0.174 0.000 2.828 242 G HA2 0.731 4.686 3.960 -0.009 0.000 0.244 242 G HA3 0.731 4.686 3.960 -0.009 0.000 0.244 242 G C -0.828 173.795 174.900 -0.461 0.000 1.365 242 G CA -0.738 44.264 45.100 -0.163 0.000 1.041 242 G HN 0.284 nan 8.290 nan 0.000 0.560 243 Y N -1.559 118.881 120.300 0.234 0.000 2.581 243 Y HA 0.693 5.237 4.550 -0.009 0.000 0.345 243 Y C 0.279 176.227 175.900 0.081 0.000 1.036 243 Y CA -0.655 57.553 58.100 0.180 0.000 1.042 243 Y CB 2.526 41.057 38.460 0.117 0.000 1.289 243 Y HN 0.766 nan 8.280 nan 0.000 0.471 244 A N 0.982 123.907 122.820 0.175 0.000 2.549 244 A HA 0.609 4.924 4.320 -0.009 0.000 0.297 244 A C -1.631 176.019 177.584 0.111 0.000 1.061 244 A CA -0.800 51.195 52.037 -0.070 0.000 0.690 244 A CB 1.792 20.391 19.000 -0.668 0.000 1.287 244 A HN 0.735 nan 8.150 nan 0.000 0.402 245 E N 2.064 122.294 120.200 0.050 0.000 2.113 245 E HA 0.612 4.957 4.350 -0.009 0.000 0.273 245 E C -1.394 175.230 176.600 0.041 0.000 0.924 245 E CA -0.322 56.144 56.400 0.109 0.000 0.764 245 E CB 0.649 30.404 29.700 0.092 0.000 1.104 245 E HN 0.596 nan 8.360 nan 0.000 0.406 246 L N 2.489 123.734 121.223 0.036 0.000 2.342 246 L HA 0.569 4.904 4.340 -0.009 0.000 0.271 246 L C -0.444 176.447 176.870 0.034 0.000 1.008 246 L CA -0.994 53.826 54.840 -0.033 0.000 0.818 246 L CB 2.239 44.113 42.059 -0.308 0.000 1.296 246 L HN 0.416 nan 8.230 nan 0.000 0.427 247 S N 0.415 116.147 115.700 0.053 0.000 2.532 247 S HA 0.929 5.394 4.470 -0.009 0.000 0.299 247 S C -0.149 174.488 174.600 0.063 0.000 1.105 247 S CA -0.612 57.611 58.200 0.037 0.000 1.018 247 S CB 2.051 65.260 63.200 0.015 0.000 1.021 247 S HN 1.011 nan 8.310 nan 0.000 0.483 248 G N 0.904 109.726 108.800 0.037 0.000 2.316 248 G HA2 0.321 4.276 3.960 -0.009 0.000 0.296 248 G HA3 0.321 4.276 3.960 -0.009 0.000 0.296 248 G C 0.228 175.132 174.900 0.007 0.000 1.399 248 G CA -0.394 44.726 45.100 0.032 0.000 0.833 248 G HN 0.397 nan 8.290 nan 0.000 0.565 249 T N 0.986 115.528 114.554 -0.020 0.000 2.746 249 T HA -0.013 4.332 4.350 -0.009 0.000 0.267 249 T C 2.692 177.391 174.700 -0.002 0.000 1.039 249 T CA 2.654 64.735 62.100 -0.031 0.000 1.142 249 T CB -0.373 68.455 68.868 -0.067 0.000 0.866 249 T HN 1.225 nan 8.240 nan 0.000 0.444 250 A N 0.704 123.526 122.820 0.003 0.000 2.172 250 A HA 0.072 4.387 4.320 -0.009 0.000 0.216 250 A C 2.039 179.675 177.584 0.086 0.000 1.154 250 A CA 0.958 53.017 52.037 0.037 0.000 0.701 250 A CB -0.659 18.356 19.000 0.024 0.000 0.789 250 A HN 0.370 nan 8.150 nan 0.000 0.465 251 M N -0.645 119.003 119.600 0.080 0.000 2.460 251 M HA 0.035 4.510 4.480 -0.009 0.000 0.263 251 M C 2.166 178.595 176.300 0.216 0.000 1.071 251 M CA 1.199 56.579 55.300 0.133 0.000 1.096 251 M CB -0.310 32.365 32.600 0.126 0.000 1.408 251 M HN 0.443 nan 8.290 nan 0.000 0.463 252 A N -0.410 122.512 122.820 0.170 0.000 1.898 252 A HA 0.162 4.477 4.320 -0.009 0.000 0.214 252 A C 2.366 180.088 177.584 0.230 0.000 1.183 252 A CA 1.363 53.526 52.037 0.210 0.000 0.622 252 A CB -1.009 18.036 19.000 0.075 0.000 0.824 252 A HN 0.418 nan 8.150 nan 0.000 0.444 253 A N 0.632 123.532 122.820 0.133 0.000 1.892 253 A HA -0.101 4.214 4.320 -0.009 0.000 0.218 253 A C 0.172 177.809 177.584 0.089 0.000 1.188 253 A CA 2.079 54.176 52.037 0.099 0.000 0.631 253 A CB -1.806 17.243 19.000 0.082 0.000 0.822 253 A HN 0.447 nan 8.150 nan 0.000 0.447 254 P HA -0.132 nan 4.420 nan 0.000 0.219 254 P C 0.629 177.895 177.300 -0.056 0.000 1.146 254 P CA 1.537 64.620 63.100 -0.028 0.000 0.808 254 P CB -0.209 31.435 31.700 -0.093 0.000 0.779 255 H N -1.486 117.599 119.070 0.026 0.000 2.353 255 H HA -0.076 4.475 4.556 -0.008 0.000 0.300 255 H C 1.861 177.193 175.328 0.007 0.000 1.090 255 H CA 1.143 57.203 56.048 0.020 0.000 1.327 255 H CB -1.031 28.739 29.762 0.014 0.000 1.383 255 H HN -0.099 nan 8.280 nan 0.000 0.508 256 V N 0.673 120.663 119.914 0.126 0.000 2.358 256 V HA -0.262 3.853 4.120 -0.009 0.000 0.246 256 V C 2.568 178.698 176.094 0.059 0.000 1.047 256 V CA 1.595 63.934 62.300 0.066 0.000 1.035 256 V CB -0.982 30.872 31.823 0.053 0.000 0.658 256 V HN 0.594 nan 8.190 nan 0.000 0.452 257 A N 0.604 123.457 122.820 0.055 0.000 1.865 257 A HA -0.150 4.165 4.320 -0.009 0.000 0.217 257 A C 2.443 180.052 177.584 0.041 0.000 1.191 257 A CA 2.164 54.228 52.037 0.045 0.000 0.623 257 A CB -1.382 17.638 19.000 0.034 0.000 0.826 257 A HN 0.530 nan 8.150 nan 0.000 0.444 258 G N -0.709 108.112 108.800 0.035 0.000 2.422 258 G HA2 -0.001 3.954 3.960 -0.009 0.000 0.218 258 G HA3 -0.001 3.954 3.960 -0.009 0.000 0.218 258 G C 1.732 176.676 174.900 0.074 0.000 1.146 258 G CA 1.516 46.645 45.100 0.048 0.000 0.769 258 G HN 0.855 nan 8.290 nan 0.000 0.547 259 A N 0.580 123.444 122.820 0.074 0.000 1.933 259 A HA 0.078 4.393 4.320 -0.009 0.000 0.218 259 A C 2.414 180.033 177.584 0.058 0.000 1.175 259 A CA 1.255 53.333 52.037 0.068 0.000 0.628 259 A CB -0.391 18.631 19.000 0.037 0.000 0.814 259 A HN 0.364 nan 8.150 nan 0.000 0.444 260 L N -0.840 120.414 121.223 0.053 0.000 2.131 260 L HA -0.207 4.128 4.340 -0.009 0.000 0.210 260 L C 3.045 179.948 176.870 0.055 0.000 1.092 260 L CA 0.945 55.816 54.840 0.051 0.000 0.759 260 L CB -0.467 41.625 42.059 0.054 0.000 0.903 260 L HN 0.449 nan 8.230 nan 0.000 0.435 261 A N 0.105 122.959 122.820 0.057 0.000 1.933 261 A HA -0.138 4.177 4.320 -0.009 0.000 0.218 261 A C 2.223 179.847 177.584 0.067 0.000 1.175 261 A CA 1.301 53.372 52.037 0.056 0.000 0.628 261 A CB -0.550 18.479 19.000 0.048 0.000 0.814 261 A HN 0.371 nan 8.150 nan 0.000 0.444 262 L N -0.834 120.440 121.223 0.084 0.000 2.056 262 L HA -0.120 4.215 4.340 -0.009 0.000 0.207 262 L C 2.451 179.369 176.870 0.080 0.000 1.078 262 L CA 1.156 56.057 54.840 0.102 0.000 0.749 262 L CB -0.586 41.555 42.059 0.137 0.000 0.901 262 L HN 0.326 nan 8.230 nan 0.000 0.433 263 I N -0.006 120.604 120.570 0.066 0.000 2.315 263 I HA -0.280 3.885 4.170 -0.009 0.000 0.248 263 I C 2.442 178.598 176.117 0.065 0.000 1.117 263 I CA 1.344 62.679 61.300 0.058 0.000 1.404 263 I CB -0.117 37.909 38.000 0.042 0.000 1.071 263 I HN 0.159 nan 8.210 nan 0.000 0.419 264 I N 0.757 121.362 120.570 0.059 0.000 2.142 264 I HA -0.314 3.851 4.170 -0.009 0.000 0.240 264 I C 2.231 178.387 176.117 0.064 0.000 1.078 264 I CA 1.399 62.732 61.300 0.056 0.000 1.343 264 I CB -0.555 37.474 38.000 0.047 0.000 1.046 264 I HN 0.271 nan 8.210 nan 0.000 0.405 265 N N 0.896 119.633 118.700 0.063 0.000 2.069 265 N HA -0.151 4.584 4.740 -0.009 0.000 0.191 265 N C 1.920 177.472 175.510 0.070 0.000 1.031 265 N CA 1.356 54.444 53.050 0.063 0.000 0.852 265 N CB -0.516 38.007 38.487 0.060 0.000 1.018 265 N HN 0.279 nan 8.380 nan 0.000 0.423 266 L N 0.257 121.524 121.223 0.074 0.000 2.017 266 L HA -0.132 4.203 4.340 -0.009 0.000 0.208 266 L C 2.325 179.250 176.870 0.093 0.000 1.073 266 L CA 1.375 56.258 54.840 0.071 0.000 0.745 266 L CB -0.481 41.618 42.059 0.066 0.000 0.894 266 L HN 0.155 nan 8.230 nan 0.000 0.432 267 A N -0.424 122.472 122.820 0.126 0.000 1.897 267 A HA -0.183 4.132 4.320 -0.009 0.000 0.215 267 A C 2.126 179.875 177.584 0.275 0.000 1.181 267 A CA 1.376 53.554 52.037 0.234 0.000 0.620 267 A CB -0.393 18.739 19.000 0.220 0.000 0.821 267 A HN 0.436 nan 8.150 nan 0.000 0.443 268 E N -0.217 120.081 120.200 0.164 0.000 2.150 268 E HA -0.173 4.172 4.350 -0.009 0.000 0.193 268 E C 1.265 177.939 176.600 0.122 0.000 0.985 268 E CA 1.051 57.535 56.400 0.140 0.000 0.814 268 E CB -0.180 29.570 29.700 0.083 0.000 0.752 268 E HN 0.498 nan 8.360 nan 0.000 0.466 269 D N 0.475 120.930 120.400 0.091 0.000 2.144 269 D HA -0.097 4.538 4.640 -0.009 0.000 0.200 269 D C 1.822 178.146 176.300 0.041 0.000 0.978 269 D CA 1.185 55.221 54.000 0.060 0.000 0.833 269 D CB -0.125 40.701 40.800 0.044 0.000 0.961 269 D HN 0.155 nan 8.370 nan 0.000 0.470 270 A N -0.285 122.554 122.820 0.031 0.000 1.897 270 A HA -0.079 4.235 4.320 -0.009 0.000 0.215 270 A C 1.821 179.323 177.584 -0.136 0.000 1.181 270 A CA 0.799 52.782 52.037 -0.089 0.000 0.620 270 A CB -0.780 18.113 19.000 -0.180 0.000 0.821 270 A HN 0.184 nan 8.150 nan 0.000 0.443 271 F N -0.596 119.362 119.950 0.014 0.000 2.710 271 F HA 0.156 4.677 4.527 -0.009 0.000 0.298 271 F C 0.823 176.630 175.800 0.012 0.000 1.137 271 F CA 0.804 58.812 58.000 0.013 0.000 1.444 271 F CB -0.020 38.988 39.000 0.014 0.000 1.111 271 F HN 0.131 nan 8.300 nan 0.000 0.580 272 K N 0.898 121.392 120.400 0.157 0.000 3.069 272 K HA -0.255 4.060 4.320 -0.009 0.000 0.267 272 K C -0.284 176.372 176.600 0.093 0.000 1.082 272 K CA 0.754 57.098 56.287 0.095 0.000 0.782 272 K CB -1.709 30.827 32.500 0.061 0.000 1.230 272 K HN 0.510 nan 8.250 nan 0.000 0.488 273 R N -2.704 117.861 120.500 0.108 0.000 2.747 273 R HA 0.451 4.786 4.340 -0.009 0.000 0.272 273 R C -1.131 175.195 176.300 0.042 0.000 1.032 273 R CA -1.096 55.041 56.100 0.062 0.000 0.896 273 R CB 0.612 30.941 30.300 0.048 0.000 1.253 273 R HN -0.082 nan 8.270 nan 0.000 0.461 274 S N 1.159 116.869 115.700 0.016 0.000 2.488 274 S HA 0.254 4.719 4.470 -0.009 0.000 0.278 274 S C 0.033 174.616 174.600 -0.028 0.000 1.259 274 S CA -0.568 57.632 58.200 -0.000 0.000 1.061 274 S CB 0.009 63.206 63.200 -0.005 0.000 0.910 274 S HN 0.257 nan 8.310 nan 0.000 0.491 275 L N 3.161 124.360 121.223 -0.040 0.000 2.334 275 L HA 0.385 4.720 4.340 -0.009 0.000 0.277 275 L C 1.010 177.849 176.870 -0.051 0.000 1.075 275 L CA -0.647 54.146 54.840 -0.078 0.000 0.804 275 L CB 1.135 43.127 42.059 -0.113 0.000 1.174 275 L HN 0.701 nan 8.230 nan 0.000 0.438 276 S N 0.713 116.379 115.700 -0.057 0.000 2.608 276 S HA 0.022 4.487 4.470 -0.009 0.000 0.261 276 S C 0.956 175.545 174.600 -0.017 0.000 1.314 276 S CA -0.398 57.780 58.200 -0.037 0.000 0.992 276 S CB 1.149 64.326 63.200 -0.038 0.000 0.935 276 S HN 0.754 nan 8.310 nan 0.000 0.564 277 E N 0.879 121.073 120.200 -0.009 0.000 2.118 277 E HA -0.149 4.196 4.350 -0.009 0.000 0.195 277 E C 1.749 178.376 176.600 0.044 0.000 0.992 277 E CA 1.869 58.277 56.400 0.013 0.000 0.804 277 E CB -0.845 28.854 29.700 -0.002 0.000 0.741 277 E HN 0.817 nan 8.360 nan 0.000 0.458 278 T N 0.914 115.483 114.554 0.026 0.000 2.777 278 T HA -0.104 4.241 4.350 -0.009 0.000 0.266 278 T C 1.681 176.433 174.700 0.087 0.000 1.040 278 T CA 1.394 63.531 62.100 0.062 0.000 1.141 278 T CB -0.108 68.775 68.868 0.025 0.000 0.868 278 T HN 0.291 nan 8.240 nan 0.000 0.444 279 E N 0.409 120.618 120.200 0.015 0.000 2.072 279 E HA -0.062 4.283 4.350 -0.009 0.000 0.191 279 E C 2.146 178.740 176.600 -0.010 0.000 0.985 279 E CA 0.718 57.097 56.400 -0.034 0.000 0.801 279 E CB -0.066 29.561 29.700 -0.123 0.000 0.750 279 E HN 0.312 nan 8.360 nan 0.000 0.452 280 I N 0.539 121.121 120.570 0.019 0.000 2.286 280 I HA -0.254 3.911 4.170 -0.009 0.000 0.248 280 I C 2.298 178.462 176.117 0.079 0.000 1.115 280 I CA 1.291 62.615 61.300 0.040 0.000 1.392 280 I CB -1.005 37.022 38.000 0.045 0.000 1.065 280 I HN 0.199 nan 8.210 nan 0.000 0.418 281 Y N 2.289 122.587 120.300 -0.004 0.000 2.128 281 Y HA -0.245 4.299 4.550 -0.009 0.000 0.284 281 Y C 2.608 178.512 175.900 0.006 0.000 1.154 281 Y CA 1.863 59.966 58.100 0.005 0.000 1.149 281 Y CB -0.471 37.993 38.460 0.008 0.000 0.976 281 Y HN 0.112 nan 8.280 nan 0.000 0.505 282 A N 0.277 123.067 122.820 -0.050 0.000 1.908 282 A HA -0.239 4.076 4.320 -0.009 0.000 0.218 282 A C 2.074 179.581 177.584 -0.129 0.000 1.181 282 A CA 1.905 53.861 52.037 -0.134 0.000 0.627 282 A CB -0.667 18.324 19.000 -0.016 0.000 0.818 282 A HN 0.587 nan 8.150 nan 0.000 0.445 283 Q N -1.076 118.689 119.800 -0.059 0.000 2.224 283 Q HA -0.110 4.225 4.340 -0.009 0.000 0.203 283 Q C 2.017 177.987 176.000 -0.051 0.000 0.970 283 Q CA 1.229 57.020 55.803 -0.019 0.000 0.865 283 Q CB -0.482 28.274 28.738 0.030 0.000 0.922 283 Q HN 0.634 nan 8.270 nan 0.000 0.445 284 L N 0.471 121.636 121.223 -0.097 0.000 2.095 284 L HA -0.098 4.237 4.340 -0.009 0.000 0.204 284 L C 2.250 179.017 176.870 -0.173 0.000 1.080 284 L CA 1.244 56.017 54.840 -0.111 0.000 0.759 284 L CB -0.676 41.324 42.059 -0.098 0.000 0.914 284 L HN 0.095 nan 8.230 nan 0.000 0.439 285 V N -1.850 117.882 119.914 -0.302 0.000 2.427 285 V HA -0.210 3.905 4.120 -0.009 0.000 0.248 285 V C 2.676 178.686 176.094 -0.140 0.000 1.051 285 V CA 1.760 63.898 62.300 -0.270 0.000 1.048 285 V CB -1.168 30.413 31.823 -0.404 0.000 0.666 285 V HN 0.513 nan 8.190 nan 0.000 0.456 286 R N 1.174 121.608 120.500 -0.110 0.000 2.154 286 R HA -0.100 4.235 4.340 -0.009 0.000 0.248 286 R C 2.075 178.347 176.300 -0.046 0.000 1.155 286 R CA 1.825 57.892 56.100 -0.056 0.000 0.979 286 R CB -0.371 29.914 30.300 -0.025 0.000 0.869 286 R HN 0.591 nan 8.270 nan 0.000 0.452 287 R N -0.882 119.583 120.500 -0.058 0.000 2.696 287 R HA 0.371 4.705 4.340 -0.009 0.000 0.355 287 R C -1.008 175.253 176.300 -0.065 0.000 1.138 287 R CA 0.124 56.194 56.100 -0.051 0.000 1.059 287 R CB 1.364 31.637 30.300 -0.046 0.000 1.380 287 R HN 0.073 nan 8.270 nan 0.000 0.578 288 A N 0.455 123.241 122.820 -0.057 0.000 2.330 288 A HA 0.484 4.799 4.320 -0.009 0.000 0.313 288 A C -0.390 177.194 177.584 0.000 0.000 1.124 288 A CA -0.476 51.535 52.037 -0.043 0.000 0.774 288 A CB 1.347 20.315 19.000 -0.053 0.000 1.198 288 A HN 0.045 nan 8.150 nan 0.000 0.465 289 T N 5.111 119.692 114.554 0.045 0.000 2.743 289 T HA 0.488 4.833 4.350 -0.009 0.000 0.292 289 T C -2.674 172.078 174.700 0.086 0.000 0.972 289 T CA -0.909 61.227 62.100 0.060 0.000 0.967 289 T CB 0.994 69.910 68.868 0.081 0.000 0.926 289 T HN 0.400 nan 8.240 nan 0.000 0.459 290 P HA 0.204 nan 4.420 nan 0.000 0.265 290 P C 0.469 177.791 177.300 0.036 0.000 1.193 290 P CA -0.061 63.072 63.100 0.056 0.000 0.765 290 P CB 0.532 32.249 31.700 0.029 0.000 0.823 291 I N 1.579 122.177 120.570 0.046 0.000 2.584 291 I HA 0.062 4.227 4.170 -0.009 0.000 0.255 291 I C 1.530 177.528 176.117 -0.198 0.000 1.145 291 I CA 1.195 62.467 61.300 -0.047 0.000 1.462 291 I CB -0.368 37.645 38.000 0.021 0.000 1.102 291 I HN 0.636 nan 8.210 nan 0.000 0.433 292 G N 0.113 108.801 108.800 -0.186 0.000 2.151 292 G HA2 -0.162 3.793 3.960 -0.009 0.000 0.140 292 G HA3 -0.162 3.793 3.960 -0.009 0.000 0.140 292 G C 0.064 174.794 174.900 -0.282 0.000 1.020 292 G CA -0.723 44.250 45.100 -0.213 0.000 0.688 292 G HN 0.080 nan 8.290 nan 0.000 0.500 293 F N 1.632 121.597 119.950 0.026 0.000 2.234 293 F HA 0.669 5.189 4.527 -0.011 0.000 0.292 293 F C 1.627 177.437 175.800 0.016 0.000 1.187 293 F CA 0.290 58.307 58.000 0.029 0.000 1.128 293 F CB -0.049 38.950 39.000 -0.002 0.000 1.507 293 F HN 0.130 nan 8.300 nan 0.000 0.512 294 T N -1.776 112.913 114.554 0.224 0.000 2.874 294 T HA 0.537 4.882 4.350 -0.009 0.000 0.281 294 T C 0.790 175.547 174.700 0.096 0.000 0.994 294 T CA -0.320 61.850 62.100 0.118 0.000 1.015 294 T CB 1.328 70.248 68.868 0.087 0.000 1.028 294 T HN 0.647 nan 8.240 nan 0.000 0.523 295 A N -0.102 122.757 122.820 0.066 0.000 2.066 295 A HA -0.044 4.271 4.320 -0.009 0.000 0.218 295 A C 2.343 179.948 177.584 0.035 0.000 1.157 295 A CA 1.397 53.465 52.037 0.052 0.000 0.670 295 A CB -0.996 18.032 19.000 0.046 0.000 0.804 295 A HN 0.982 nan 8.150 nan 0.000 0.453 296 Q N -0.364 119.454 119.800 0.029 0.000 2.135 296 Q HA -0.175 4.160 4.340 -0.009 0.000 0.204 296 Q C 1.967 177.955 176.000 -0.020 0.000 0.981 296 Q CA 1.794 57.603 55.803 0.009 0.000 0.856 296 Q CB -0.244 28.501 28.738 0.011 0.000 0.902 296 Q HN 0.609 nan 8.270 nan 0.000 0.425 297 A N 0.615 123.418 122.820 -0.029 0.000 2.044 297 A HA -0.053 4.262 4.320 -0.009 0.000 0.213 297 A C 1.355 178.863 177.584 -0.127 0.000 1.169 297 A CA 0.856 52.822 52.037 -0.118 0.000 0.724 297 A CB 0.039 18.933 19.000 -0.176 0.000 0.840 297 A HN 0.620 nan 8.150 nan 0.000 0.463 298 E N -1.429 118.758 120.200 -0.022 0.000 2.630 298 E HA 0.420 4.765 4.350 -0.009 0.000 0.218 298 E C 1.033 177.656 176.600 0.039 0.000 0.977 298 E CA 0.209 56.618 56.400 0.015 0.000 1.038 298 E CB -0.224 29.559 29.700 0.138 0.000 1.051 298 E HN 0.525 nan 8.360 nan 0.000 0.487 299 G N 2.891 111.708 108.800 0.028 0.000 2.634 299 G HA2 -0.429 3.526 3.960 -0.009 0.000 0.309 299 G HA3 -0.429 3.526 3.960 -0.009 0.000 0.309 299 G C 0.631 175.560 174.900 0.048 0.000 1.265 299 G CA 0.453 45.577 45.100 0.040 0.000 0.998 299 G HN 0.353 nan 8.290 nan 0.000 0.551 300 N N 3.154 121.877 118.700 0.039 0.000 2.515 300 N HA 0.271 5.006 4.740 -0.009 0.000 0.185 300 N C 1.223 176.755 175.510 0.036 0.000 1.109 300 N CA 1.900 54.965 53.050 0.025 0.000 0.903 300 N CB 0.347 38.827 38.487 -0.012 0.000 0.969 300 N HN 1.667 nan 8.380 nan 0.000 0.450 301 G N 0.593 109.430 108.800 0.062 0.000 2.318 301 G HA2 -0.126 3.829 3.960 -0.009 0.000 0.367 301 G HA3 -0.126 3.829 3.960 -0.009 0.000 0.367 301 G C -1.546 173.432 174.900 0.130 0.000 1.260 301 G CA -0.868 44.298 45.100 0.109 0.000 1.055 301 G HN 0.090 nan 8.290 nan 0.000 0.484 302 F N 0.684 120.644 119.950 0.016 0.000 2.404 302 F HA 0.721 5.243 4.527 -0.008 0.000 0.339 302 F C 0.558 176.357 175.800 -0.002 0.000 1.105 302 F CA -1.269 56.736 58.000 0.009 0.000 1.087 302 F CB 1.404 40.415 39.000 0.019 0.000 1.143 302 F HN 0.571 nan 8.300 nan 0.000 0.491 303 L N 6.089 126.838 121.223 -0.790 0.000 2.615 303 L HA 0.186 4.520 4.340 -0.009 0.000 0.271 303 L C -0.030 176.532 176.870 -0.514 0.000 1.183 303 L CA 0.676 55.182 54.840 -0.557 0.000 0.933 303 L CB -0.369 41.395 42.059 -0.491 0.000 1.199 303 L HN 0.749 nan 8.230 nan 0.000 0.487 304 T N 2.701 117.140 114.554 -0.192 0.000 3.068 304 T HA 0.335 4.680 4.350 -0.009 0.000 0.364 304 T C 1.112 175.777 174.700 -0.058 0.000 1.161 304 T CA -0.640 61.421 62.100 -0.065 0.000 1.155 304 T CB 0.190 69.079 68.868 0.036 0.000 1.060 304 T HN 0.543 nan 8.240 nan 0.000 0.513 305 L N 1.768 122.952 121.223 -0.065 0.000 2.201 305 L HA 0.033 4.368 4.340 -0.009 0.000 0.212 305 L C 1.976 178.824 176.870 -0.037 0.000 1.105 305 L CA 1.167 55.977 54.840 -0.050 0.000 0.775 305 L CB -0.121 41.907 42.059 -0.051 0.000 0.913 305 L HN 0.716 nan 8.230 nan 0.000 0.440 306 D N -1.007 119.370 120.400 -0.039 0.000 2.388 306 D HA -0.070 4.565 4.640 -0.009 0.000 0.221 306 D C 1.854 178.139 176.300 -0.026 0.000 1.133 306 D CA -0.205 53.776 54.000 -0.032 0.000 0.831 306 D CB 0.034 40.809 40.800 -0.041 0.000 0.962 306 D HN 0.104 nan 8.370 nan 0.000 0.502 307 L N 0.541 121.750 121.223 -0.023 0.000 2.043 307 L HA -0.187 4.148 4.340 -0.009 0.000 0.212 307 L C 2.025 178.878 176.870 -0.028 0.000 1.075 307 L CA 1.533 56.359 54.840 -0.023 0.000 0.752 307 L CB -0.504 41.543 42.059 -0.020 0.000 0.891 307 L HN -0.002 nan 8.230 nan 0.000 0.432 308 V N -0.216 119.684 119.914 -0.023 0.000 2.407 308 V HA -0.274 3.841 4.120 -0.009 0.000 0.248 308 V C 2.550 178.627 176.094 -0.029 0.000 1.055 308 V CA 1.992 64.278 62.300 -0.023 0.000 1.049 308 V CB -0.662 31.155 31.823 -0.010 0.000 0.662 308 V HN 0.524 nan 8.190 nan 0.000 0.455 309 E N -0.207 119.978 120.200 -0.025 0.000 2.106 309 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 309 E C 2.464 179.046 176.600 -0.031 0.000 0.984 309 E CA 0.920 57.305 56.400 -0.025 0.000 0.806 309 E CB -0.154 29.534 29.700 -0.021 0.000 0.750 309 E HN 0.547 nan 8.360 nan 0.000 0.458 310 R N 0.628 121.108 120.500 -0.033 0.000 2.115 310 R HA -0.071 4.264 4.340 -0.009 0.000 0.230 310 R C 2.536 178.804 176.300 -0.054 0.000 1.111 310 R CA 1.115 57.192 56.100 -0.037 0.000 0.976 310 R CB -0.283 29.997 30.300 -0.032 0.000 0.870 310 R HN 0.309 nan 8.270 nan 0.000 0.445 311 I N -1.961 118.569 120.570 -0.067 0.000 3.419 311 I HA 0.098 4.263 4.170 -0.009 0.000 0.286 311 I C 0.135 176.169 176.117 -0.139 0.000 1.268 311 I CA 0.094 61.328 61.300 -0.109 0.000 1.414 311 I CB -0.059 37.872 38.000 -0.115 0.000 1.074 311 I HN -0.260 nan 8.210 nan 0.000 0.457 312 T N 2.986 117.490 114.554 -0.084 0.000 2.871 312 T HA 0.269 4.613 4.350 -0.009 0.000 0.296 312 T C 1.248 175.923 174.700 -0.042 0.000 0.998 312 T CA 1.151 63.219 62.100 -0.054 0.000 1.162 312 T CB 0.546 69.402 68.868 -0.020 0.000 0.947 312 T HN 0.767 nan 8.240 nan 0.000 0.536 313 G N 3.178 111.981 108.800 0.006 0.000 2.155 313 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.257 313 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.257 313 G C 0.108 175.029 174.900 0.035 0.000 0.983 313 G CA -0.336 44.853 45.100 0.149 0.000 0.676 313 G HN 0.647 nan 8.290 nan 0.000 0.528 314 Q N -0.061 119.560 119.800 -0.298 0.000 2.503 314 Q HA 0.607 4.942 4.340 -0.009 0.000 0.227 314 Q C -0.398 175.311 176.000 -0.485 0.000 1.109 314 Q CA -0.001 55.643 55.803 -0.266 0.000 0.922 314 Q CB 0.061 28.680 28.738 -0.197 0.000 1.249 314 Q HN 0.389 nan 8.270 nan 0.000 0.530 315 F N 0.794 120.742 119.950 -0.002 0.000 2.480 315 F HA 0.605 5.128 4.527 -0.008 0.000 0.329 315 F C 0.867 176.666 175.800 -0.001 0.000 1.091 315 F CA -0.214 57.786 58.000 -0.001 0.000 0.972 315 F CB 2.086 41.086 39.000 -0.001 0.000 1.150 315 F HN 0.538 nan 8.300 nan 0.000 0.467 316 T N 0.000 114.655 114.554 0.169 0.000 3.816 316 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 316 T CA 0.000 62.166 62.100 0.109 0.000 1.349 316 T CB 0.000 68.919 68.868 0.085 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658