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 2z1b_1_A DATA FIRST_RESID 3 DATA SEQUENCE HQSVLHSGYF HPLLRSWQTA ASTVSASNLI YPIFVTDVPD DVQPIASLPG DATA SEQUENCE VARYGVNQLE EMLRPLVEAG LRCVLIFGVP SRXXXXXXXX XXDSEDSPTI DATA SEQUENCE EAVRLLRKTF PSLLVACDVC LCPXXXXXXX XXXXXXXXXL SEESRQRLAE DATA SEQUENCE VALAYAKAGC QVVAPSDMMD GRVEAIKAAL LKHGLGNRVS VMSYSAKFAS DATA SEQUENCE CFYGPFRDAA QXXXXXXXXX XYQLPPGARG LALRAVARDI QEGADMLMVK DATA SEQUENCE PGLPYLDMVR EVKDKHPELP LAVYQVSGEF AMLWHGAQAG AFDLRTAVLE DATA SEQUENCE TMTAFRRAGA DIIITYFAPQ LLKWLK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.325 175.328 -0.005 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 Q N 0.166 119.998 119.800 0.052 0.000 2.591 4 Q HA -0.025 4.315 4.340 0.000 0.000 0.219 4 Q C 0.933 176.941 176.000 0.013 0.000 0.981 4 Q CA 1.235 57.062 55.803 0.041 0.000 0.945 4 Q CB -0.120 28.633 28.738 0.025 0.000 0.985 4 Q HN 0.258 nan 8.270 nan 0.000 0.542 5 S N -0.665 115.007 115.700 -0.048 0.000 2.840 5 S HA 0.198 4.668 4.470 0.000 0.000 0.235 5 S C 0.256 174.840 174.600 -0.027 0.000 0.968 5 S CA -0.641 57.514 58.200 -0.075 0.000 1.026 5 S CB -0.169 62.918 63.200 -0.189 0.000 0.788 5 S HN 0.214 nan 8.310 nan 0.000 0.487 6 V N 2.395 122.331 119.914 0.037 0.000 2.455 6 V HA 0.277 4.397 4.120 0.000 0.000 0.273 6 V C 0.935 177.059 176.094 0.050 0.000 1.045 6 V CA -0.224 62.102 62.300 0.044 0.000 0.976 6 V CB 0.516 32.381 31.823 0.070 0.000 0.993 6 V HN 0.546 nan 8.190 nan 0.000 0.475 7 L N 2.422 123.669 121.223 0.040 0.000 2.653 7 L HA 0.199 4.539 4.340 0.000 0.000 0.230 7 L C 2.052 179.033 176.870 0.185 0.000 1.055 7 L CA 0.119 55.045 54.840 0.142 0.000 0.880 7 L CB -0.336 41.833 42.059 0.182 0.000 1.195 7 L HN 0.687 nan 8.230 nan 0.000 0.492 8 H N 0.732 119.782 119.070 -0.033 0.000 2.520 8 H HA -0.168 4.388 4.556 0.000 0.000 0.295 8 H C 2.355 177.529 175.328 -0.256 0.000 1.096 8 H CA 1.190 57.066 56.048 -0.286 0.000 1.249 8 H CB 0.272 29.942 29.762 -0.152 0.000 1.365 8 H HN 0.434 nan 8.280 nan 0.000 0.556 9 S N -0.530 115.235 115.700 0.108 0.000 2.395 9 S HA -0.056 4.414 4.470 0.000 0.000 0.225 9 S C 2.499 177.264 174.600 0.275 0.000 1.027 9 S CA 0.502 58.862 58.200 0.266 0.000 0.965 9 S CB -0.588 62.721 63.200 0.183 0.000 0.812 9 S HN 0.465 nan 8.310 nan 0.000 0.482 10 G N 1.394 110.311 108.800 0.195 0.000 2.550 10 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 10 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 10 G C 1.040 176.079 174.900 0.232 0.000 1.113 10 G CA 1.544 46.798 45.100 0.255 0.000 0.748 10 G HN 0.795 nan 8.290 nan 0.000 0.585 11 Y N -2.867 117.419 120.300 -0.023 0.000 2.941 11 Y HA 0.430 4.980 4.550 0.000 0.000 0.133 11 Y C 1.755 177.330 175.900 -0.541 0.000 0.874 11 Y CA -0.515 57.444 58.100 -0.236 0.000 1.843 11 Y CB -0.700 37.702 38.460 -0.097 0.000 1.233 11 Y HN 0.548 nan 8.280 nan 0.000 0.325 12 F N -0.504 119.385 119.950 -0.102 0.000 2.945 12 F HA -0.310 4.218 4.527 0.000 0.000 0.334 12 F C -0.551 175.263 175.800 0.023 0.000 0.683 12 F CA 1.393 59.329 58.000 -0.106 0.000 1.044 12 F CB -2.388 36.507 39.000 -0.174 0.000 1.478 12 F HN 0.752 nan 8.300 nan 0.000 0.324 13 H N 2.155 121.008 119.070 -0.360 0.000 2.856 13 H HA 0.316 4.872 4.556 0.000 0.000 0.355 13 H C -2.178 173.003 175.328 -0.246 0.000 1.079 13 H CA -1.231 54.659 56.048 -0.264 0.000 1.240 13 H CB 2.357 31.854 29.762 -0.442 0.000 1.701 13 H HN -0.183 nan 8.280 nan 0.000 0.527 14 P HA -0.205 nan 4.420 nan 0.000 0.218 14 P C 1.415 178.697 177.300 -0.030 0.000 1.146 14 P CA 0.838 63.875 63.100 -0.105 0.000 0.820 14 P CB 0.722 32.303 31.700 -0.198 0.000 0.778 15 L N -0.601 120.724 121.223 0.171 0.000 2.013 15 L HA -0.059 4.281 4.340 0.000 0.000 0.204 15 L C 2.495 178.955 176.870 -0.683 0.000 1.081 15 L CA 1.497 56.115 54.840 -0.370 0.000 0.751 15 L CB -1.640 40.025 42.059 -0.657 0.000 0.901 15 L HN -0.235 nan 8.230 nan 0.000 0.440 16 L N 0.201 120.960 121.223 -0.773 0.000 2.085 16 L HA -0.317 4.023 4.340 0.000 0.000 0.218 16 L C 2.751 179.487 176.870 -0.223 0.000 1.080 16 L CA 1.899 56.385 54.840 -0.591 0.000 0.776 16 L CB -1.056 40.714 42.059 -0.481 0.000 0.891 16 L HN 0.308 nan 8.230 nan 0.000 0.437 17 R N -0.752 119.654 120.500 -0.156 0.000 2.082 17 R HA -0.175 4.165 4.340 0.000 0.000 0.234 17 R C 2.404 178.659 176.300 -0.076 0.000 1.136 17 R CA 1.842 57.891 56.100 -0.084 0.000 0.935 17 R CB -0.726 29.524 30.300 -0.083 0.000 0.842 17 R HN 0.605 nan 8.270 nan 0.000 0.430 18 S N -0.128 115.501 115.700 -0.118 0.000 2.441 18 S HA -0.183 4.287 4.470 0.000 0.000 0.242 18 S C 1.537 176.198 174.600 0.101 0.000 1.018 18 S CA 0.942 59.111 58.200 -0.052 0.000 0.988 18 S CB -0.398 62.749 63.200 -0.088 0.000 0.778 18 S HN 0.362 nan 8.310 nan 0.000 0.498 19 W N 1.599 122.874 121.300 -0.041 0.000 2.463 19 W HA 0.219 4.879 4.660 0.000 0.000 0.316 19 W C 2.819 179.315 176.519 -0.040 0.000 1.170 19 W CA 0.256 57.578 57.345 -0.038 0.000 1.355 19 W CB -1.544 27.892 29.460 -0.040 0.000 1.159 19 W HN 0.335 nan 8.180 nan 0.000 0.487 20 Q N -0.172 119.757 119.800 0.215 0.000 2.082 20 Q HA -0.221 4.119 4.340 0.000 0.000 0.211 20 Q C 1.619 177.641 176.000 0.036 0.000 1.002 20 Q CA 2.493 58.349 55.803 0.087 0.000 0.868 20 Q CB -1.065 27.683 28.738 0.016 0.000 0.931 20 Q HN 0.017 nan 8.270 nan 0.000 0.414 21 T N 0.258 114.819 114.554 0.011 0.000 4.029 21 T HA 0.461 4.811 4.350 0.000 0.000 0.226 21 T C -0.418 174.293 174.700 0.018 0.000 0.838 21 T CA 0.007 62.099 62.100 -0.013 0.000 0.907 21 T CB -0.924 67.914 68.868 -0.050 0.000 1.296 21 T HN 0.369 nan 8.240 nan 0.000 0.711 22 A N 1.360 124.202 122.820 0.036 0.000 2.340 22 A HA 0.717 5.037 4.320 0.000 0.000 0.268 22 A C 1.260 178.855 177.584 0.018 0.000 1.100 22 A CA -0.086 51.975 52.037 0.040 0.000 0.803 22 A CB -0.232 18.790 19.000 0.038 0.000 1.043 22 A HN 1.800 nan 8.150 nan 0.000 0.488 23 A N 0.682 123.513 122.820 0.018 0.000 3.002 23 A HA -0.006 4.314 4.320 0.000 0.000 0.272 23 A C 0.996 178.586 177.584 0.010 0.000 1.421 23 A CA 1.495 53.540 52.037 0.013 0.000 0.766 23 A CB -2.066 16.940 19.000 0.011 0.000 1.034 23 A HN 2.458 nan 8.150 nan 0.000 0.541 24 S N -2.643 113.060 115.700 0.006 0.000 2.784 24 S HA 0.216 4.686 4.470 0.000 0.000 0.266 24 S C 0.548 175.144 174.600 -0.006 0.000 1.079 24 S CA 0.995 59.192 58.200 -0.006 0.000 0.989 24 S CB -0.254 62.930 63.200 -0.027 0.000 0.926 24 S HN 1.271 nan 8.310 nan 0.000 0.497 25 T N 3.447 118.001 114.554 -0.000 0.000 2.704 25 T HA 0.266 4.616 4.350 0.000 0.000 0.271 25 T C 0.103 174.809 174.700 0.009 0.000 1.000 25 T CA 0.367 62.467 62.100 0.001 0.000 1.216 25 T CB 0.289 69.163 68.868 0.011 0.000 0.961 25 T HN 0.389 nan 8.240 nan 0.000 0.515 26 V N 3.752 123.670 119.914 0.008 0.000 3.083 26 V HA 0.598 4.718 4.120 0.000 0.000 0.306 26 V C 0.216 176.326 176.094 0.027 0.000 1.077 26 V CA -0.030 62.285 62.300 0.025 0.000 1.073 26 V CB 1.784 33.627 31.823 0.033 0.000 1.081 26 V HN 1.008 nan 8.190 nan 0.000 0.474 27 S N 2.040 117.760 115.700 0.034 0.000 2.651 27 S HA 0.645 5.115 4.470 0.000 0.000 0.279 27 S C 0.668 175.289 174.600 0.034 0.000 1.148 27 S CA -0.023 58.195 58.200 0.030 0.000 0.837 27 S CB 1.589 64.802 63.200 0.023 0.000 1.138 27 S HN 1.143 nan 8.310 nan 0.000 0.478 28 A N 1.185 124.022 122.820 0.028 0.000 2.070 28 A HA -0.045 4.275 4.320 0.000 0.000 0.220 28 A C 1.936 179.530 177.584 0.018 0.000 1.159 28 A CA 1.815 53.867 52.037 0.025 0.000 0.656 28 A CB -0.859 18.151 19.000 0.016 0.000 0.800 28 A HN 0.956 nan 8.150 nan 0.000 0.453 29 S N -0.330 115.379 115.700 0.015 0.000 2.607 29 S HA -0.003 4.467 4.470 0.000 0.000 0.224 29 S C 1.025 175.629 174.600 0.006 0.000 0.969 29 S CA 0.646 58.851 58.200 0.008 0.000 0.927 29 S CB -0.329 62.876 63.200 0.007 0.000 0.772 29 S HN 0.584 nan 8.310 nan 0.000 0.533 30 N N 0.987 119.696 118.700 0.014 0.000 2.236 30 N HA 0.300 5.040 4.740 0.000 0.000 0.196 30 N C -0.300 175.213 175.510 0.006 0.000 1.114 30 N CA 0.103 53.160 53.050 0.011 0.000 0.859 30 N CB 0.333 38.837 38.487 0.029 0.000 0.982 30 N HN 0.444 nan 8.380 nan 0.000 0.493 31 L N 1.196 122.428 121.223 0.014 0.000 2.307 31 L HA 0.443 4.784 4.340 0.000 0.000 0.282 31 L C -0.535 176.335 176.870 -0.000 0.000 1.051 31 L CA -0.632 54.219 54.840 0.018 0.000 0.804 31 L CB 1.203 43.291 42.059 0.049 0.000 1.197 31 L HN -0.225 nan 8.230 nan 0.000 0.431 32 I N 3.310 123.865 120.570 -0.024 0.000 2.447 32 I HA 0.265 4.436 4.170 0.000 0.000 0.287 32 I C -0.829 175.295 176.117 0.012 0.000 1.023 32 I CA -0.367 60.904 61.300 -0.047 0.000 1.083 32 I CB 1.471 39.386 38.000 -0.141 0.000 1.245 32 I HN 0.282 nan 8.210 nan 0.000 0.434 33 Y N 8.849 129.102 120.300 -0.078 0.000 2.331 33 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 33 Y C -2.656 173.247 175.900 0.006 0.000 0.976 33 Y CA -3.323 54.762 58.100 -0.026 0.000 1.137 33 Y CB 1.440 39.913 38.460 0.021 0.000 1.172 33 Y HN 0.420 nan 8.280 nan 0.000 0.478 34 P HA 0.273 nan 4.420 nan 0.000 0.279 34 P C -1.008 175.983 177.300 -0.516 0.000 1.239 34 P CA -0.023 62.953 63.100 -0.207 0.000 0.789 34 P CB 0.776 32.620 31.700 0.240 0.000 0.933 35 I N -0.153 120.228 120.570 -0.316 0.000 2.686 35 I HA 0.534 4.704 4.170 0.000 0.000 0.295 35 I C -1.312 174.789 176.117 -0.026 0.000 1.114 35 I CA -1.193 60.031 61.300 -0.128 0.000 1.038 35 I CB 1.435 39.327 38.000 -0.180 0.000 1.238 35 I HN 0.176 nan 8.210 nan 0.000 0.420 36 F N 3.523 123.570 119.950 0.161 0.000 2.492 36 F HA 0.811 5.339 4.527 0.000 0.000 0.327 36 F C 0.191 176.088 175.800 0.162 0.000 1.079 36 F CA -1.046 57.073 58.000 0.198 0.000 0.967 36 F CB 2.233 41.315 39.000 0.138 0.000 1.169 36 F HN 0.213 nan 8.300 nan 0.000 0.472 37 V N 0.209 120.292 119.914 0.283 0.000 3.040 37 V HA 0.722 4.842 4.120 0.000 0.000 0.312 37 V C -0.356 175.822 176.094 0.140 0.000 1.115 37 V CA -0.807 61.605 62.300 0.187 0.000 0.998 37 V CB 2.319 34.211 31.823 0.116 0.000 1.042 37 V HN 0.926 nan 8.190 nan 0.000 0.433 38 T N -2.476 112.139 114.554 0.101 0.000 2.864 38 T HA 0.443 4.793 4.350 0.000 0.000 0.289 38 T C 0.115 174.841 174.700 0.044 0.000 1.082 38 T CA -0.558 61.582 62.100 0.065 0.000 1.009 38 T CB 1.904 70.801 68.868 0.048 0.000 1.234 38 T HN 0.452 nan 8.240 nan 0.000 0.526 39 D N 0.429 120.847 120.400 0.029 0.000 2.117 39 D HA 0.009 4.649 4.640 0.000 0.000 0.198 39 D C 0.844 177.155 176.300 0.018 0.000 0.982 39 D CA 0.766 54.778 54.000 0.019 0.000 0.828 39 D CB -0.794 40.013 40.800 0.012 0.000 0.967 39 D HN 0.481 nan 8.370 nan 0.000 0.464 40 V N 2.975 122.900 119.914 0.017 0.000 2.536 40 V HA -0.084 4.036 4.120 0.000 0.000 0.287 40 V C -1.298 174.810 176.094 0.023 0.000 0.979 40 V CA -0.522 61.786 62.300 0.014 0.000 1.161 40 V CB -0.356 31.472 31.823 0.008 0.000 0.915 40 V HN 0.004 nan 8.190 nan 0.000 0.467 41 P HA -0.146 nan 4.420 nan 0.000 0.209 41 P C 0.140 177.460 177.300 0.033 0.000 1.167 41 P CA 1.394 64.508 63.100 0.024 0.000 0.941 41 P CB 0.066 31.776 31.700 0.017 0.000 0.787 42 D N -0.328 120.088 120.400 0.026 0.000 2.485 42 D HA 0.373 5.013 4.640 0.000 0.000 0.221 42 D C -0.626 175.686 176.300 0.021 0.000 1.112 42 D CA 0.008 54.026 54.000 0.031 0.000 0.911 42 D CB -0.097 40.718 40.800 0.025 0.000 1.019 42 D HN 0.066 nan 8.370 nan 0.000 0.516 43 D N 0.271 120.685 120.400 0.024 0.000 2.583 43 D HA 0.639 5.279 4.640 0.000 0.000 0.248 43 D C -1.564 174.723 176.300 -0.023 0.000 1.209 43 D CA -0.742 53.258 54.000 -0.001 0.000 0.848 43 D CB 1.934 42.732 40.800 -0.003 0.000 1.431 43 D HN -0.016 nan 8.370 nan 0.000 0.436 44 V N 1.791 121.657 119.914 -0.079 0.000 2.789 44 V HA 0.386 4.506 4.120 0.000 0.000 0.300 44 V C -1.319 174.661 176.094 -0.190 0.000 1.184 44 V CA -0.599 61.585 62.300 -0.193 0.000 0.930 44 V CB 1.872 33.574 31.823 -0.201 0.000 1.041 44 V HN 0.530 nan 8.190 nan 0.000 0.430 45 Q N 5.452 125.110 119.800 -0.236 0.000 2.294 45 Q HA 0.441 4.781 4.340 0.000 0.000 0.264 45 Q C -2.803 173.067 176.000 -0.217 0.000 0.992 45 Q CA -1.659 54.033 55.803 -0.184 0.000 0.747 45 Q CB 3.394 32.054 28.738 -0.131 0.000 1.262 45 Q HN 0.427 nan 8.270 nan 0.000 0.452 46 P HA 0.248 nan 4.420 nan 0.000 0.275 46 P C -0.914 176.271 177.300 -0.191 0.000 1.266 46 P CA -0.325 62.661 63.100 -0.190 0.000 0.793 46 P CB 0.716 32.330 31.700 -0.144 0.000 1.074 47 I N -0.212 120.229 120.570 -0.214 0.000 2.497 47 I HA 0.296 4.466 4.170 0.000 0.000 0.284 47 I C 0.815 176.811 176.117 -0.202 0.000 1.060 47 I CA -0.431 60.737 61.300 -0.219 0.000 1.071 47 I CB 1.146 38.969 38.000 -0.294 0.000 1.216 47 I HN 0.278 nan 8.210 nan 0.000 0.442 48 A N 3.343 126.073 122.820 -0.151 0.000 2.272 48 A HA -0.062 4.258 4.320 0.000 0.000 0.213 48 A C 1.770 179.287 177.584 -0.111 0.000 1.183 48 A CA 1.758 53.719 52.037 -0.127 0.000 0.719 48 A CB -0.382 18.563 19.000 -0.092 0.000 0.771 48 A HN 0.686 nan 8.150 nan 0.000 0.484 49 S N -0.942 114.676 115.700 -0.137 0.000 2.452 49 S HA 0.239 4.709 4.470 0.000 0.000 0.225 49 S C 0.642 175.127 174.600 -0.191 0.000 1.057 49 S CA 0.177 58.319 58.200 -0.097 0.000 0.949 49 S CB -0.045 63.090 63.200 -0.108 0.000 0.836 49 S HN 0.425 nan 8.310 nan 0.000 0.518 50 L N 3.276 124.295 121.223 -0.340 0.000 2.494 50 L HA 0.367 4.707 4.340 0.000 0.000 0.251 50 L C -2.845 173.702 176.870 -0.539 0.000 1.119 50 L CA -2.227 52.277 54.840 -0.560 0.000 1.026 50 L CB 0.738 42.386 42.059 -0.684 0.000 1.370 50 L HN -0.054 nan 8.230 nan 0.000 0.426 51 P HA -0.060 nan 4.420 nan 0.000 0.257 51 P C 0.973 178.005 177.300 -0.447 0.000 1.162 51 P CA 1.018 63.723 63.100 -0.658 0.000 0.762 51 P CB 0.588 31.429 31.700 -1.432 0.000 0.753 52 G N 1.683 110.366 108.800 -0.196 0.000 2.184 52 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 52 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 52 G C 0.063 174.981 174.900 0.030 0.000 0.975 52 G CA -0.125 44.979 45.100 0.006 0.000 0.642 52 G HN 0.529 nan 8.290 nan 0.000 0.536 53 V N 1.126 120.976 119.914 -0.107 0.000 2.333 53 V HA 0.771 4.891 4.120 0.000 0.000 0.274 53 V C 0.618 176.648 176.094 -0.107 0.000 1.028 53 V CA -0.022 62.240 62.300 -0.064 0.000 0.851 53 V CB 1.056 32.694 31.823 -0.308 0.000 1.000 53 V HN 1.037 nan 8.190 nan 0.000 0.456 54 A N 5.159 128.007 122.820 0.046 0.000 2.322 54 A HA 0.793 5.113 4.320 0.000 0.000 0.327 54 A C 0.136 177.656 177.584 -0.107 0.000 1.134 54 A CA -0.903 50.988 52.037 -0.244 0.000 0.831 54 A CB 1.156 19.730 19.000 -0.709 0.000 1.288 54 A HN 0.760 nan 8.150 nan 0.000 0.472 55 R N 1.040 121.424 120.500 -0.193 0.000 4.231 55 R HA 0.241 4.581 4.340 0.000 0.000 0.250 55 R C -1.223 175.104 176.300 0.045 0.000 1.600 55 R CA -0.139 55.978 56.100 0.029 0.000 1.523 55 R CB -0.318 29.967 30.300 -0.026 0.000 1.422 55 R HN 0.660 nan 8.270 nan 0.000 0.759 56 Y N -0.132 120.214 120.300 0.076 0.000 2.757 56 Y HA 0.113 4.663 4.550 0.000 0.000 0.344 56 Y C 1.535 177.475 175.900 0.067 0.000 1.263 56 Y CA 0.130 58.271 58.100 0.068 0.000 1.493 56 Y CB 0.258 38.768 38.460 0.084 0.000 1.342 56 Y HN 0.302 nan 8.280 nan 0.000 0.627 57 G N 0.197 109.110 108.800 0.189 0.000 2.513 57 G HA2 0.458 4.418 3.960 0.000 0.000 0.317 57 G HA3 0.458 4.418 3.960 0.000 0.000 0.317 57 G C 0.230 175.194 174.900 0.107 0.000 1.277 57 G CA -0.613 44.560 45.100 0.122 0.000 0.955 57 G HN 0.648 nan 8.290 nan 0.000 0.484 58 V N 2.774 122.737 119.914 0.082 0.000 2.477 58 V HA -0.477 3.643 4.120 0.000 0.000 0.216 58 V C 2.697 178.830 176.094 0.065 0.000 0.995 58 V CA 2.924 65.260 62.300 0.060 0.000 1.088 58 V CB -1.220 30.624 31.823 0.036 0.000 0.980 58 V HN 0.769 nan 8.190 nan 0.000 0.487 59 N N -0.341 118.392 118.700 0.055 0.000 2.104 59 N HA -0.134 4.606 4.740 0.000 0.000 0.190 59 N C 1.347 176.902 175.510 0.075 0.000 1.024 59 N CA 1.307 54.388 53.050 0.052 0.000 0.853 59 N CB -0.265 38.246 38.487 0.039 0.000 1.008 59 N HN 0.623 nan 8.380 nan 0.000 0.424 60 Q N 0.262 120.121 119.800 0.098 0.000 2.938 60 Q HA 0.097 4.437 4.340 0.000 0.000 0.343 60 Q C 0.140 176.250 176.000 0.183 0.000 1.185 60 Q CA 0.153 56.038 55.803 0.137 0.000 0.939 60 Q CB 0.259 29.084 28.738 0.145 0.000 1.480 60 Q HN 0.280 nan 8.270 nan 0.000 0.442 61 L N -0.343 120.962 121.223 0.137 0.000 2.854 61 L HA 0.073 4.413 4.340 0.000 0.000 0.249 61 L C 1.707 178.661 176.870 0.139 0.000 1.091 61 L CA 0.839 55.753 54.840 0.123 0.000 0.935 61 L CB 0.535 42.661 42.059 0.111 0.000 1.367 61 L HN 0.289 nan 8.230 nan 0.000 0.524 62 E N -0.912 119.378 120.200 0.149 0.000 2.502 62 E HA -0.068 4.282 4.350 0.000 0.000 0.194 62 E C 1.029 177.747 176.600 0.197 0.000 1.062 62 E CA 0.672 57.200 56.400 0.213 0.000 0.867 62 E CB 0.124 29.875 29.700 0.084 0.000 0.888 62 E HN 0.525 nan 8.360 nan 0.000 0.510 63 E N 0.022 120.307 120.200 0.141 0.000 2.389 63 E HA 0.018 4.369 4.350 0.000 0.000 0.199 63 E C 1.652 178.309 176.600 0.095 0.000 0.978 63 E CA 0.554 57.025 56.400 0.118 0.000 0.912 63 E CB 0.198 29.965 29.700 0.112 0.000 0.907 63 E HN 0.421 nan 8.360 nan 0.000 0.494 64 M N -0.778 118.855 119.600 0.054 0.000 2.509 64 M HA 0.168 4.648 4.480 0.000 0.000 0.250 64 M C 1.080 177.328 176.300 -0.087 0.000 1.132 64 M CA 1.309 56.577 55.300 -0.055 0.000 1.080 64 M CB 0.373 32.757 32.600 -0.361 0.000 1.408 64 M HN -0.041 nan 8.290 nan 0.000 0.484 65 L N -1.206 119.983 121.223 -0.056 0.000 2.445 65 L HA 0.308 4.648 4.340 0.000 0.000 0.207 65 L C 2.587 179.342 176.870 -0.191 0.000 1.053 65 L CA 0.057 54.795 54.840 -0.171 0.000 0.841 65 L CB -0.488 41.374 42.059 -0.328 0.000 1.074 65 L HN 0.222 nan 8.230 nan 0.000 0.479 66 R N 0.768 121.272 120.500 0.007 0.000 2.140 66 R HA -0.193 4.147 4.340 0.000 0.000 0.250 66 R C -0.553 175.767 176.300 0.033 0.000 1.150 66 R CA 2.269 58.445 56.100 0.127 0.000 0.966 66 R CB -1.022 29.437 30.300 0.265 0.000 0.869 66 R HN 0.294 nan 8.270 nan 0.000 0.445 67 P HA -0.134 nan 4.420 nan 0.000 0.219 67 P C 1.109 178.392 177.300 -0.029 0.000 1.150 67 P CA 1.326 64.429 63.100 0.004 0.000 0.814 67 P CB -0.042 31.664 31.700 0.011 0.000 0.787 68 L N -0.979 120.207 121.223 -0.061 0.000 2.313 68 L HA -0.036 4.304 4.340 0.000 0.000 0.214 68 L C 2.604 179.416 176.870 -0.098 0.000 1.119 68 L CA 0.681 55.473 54.840 -0.079 0.000 0.809 68 L CB -0.773 41.236 42.059 -0.083 0.000 0.933 68 L HN -0.179 nan 8.230 nan 0.000 0.449 69 V N -0.129 119.702 119.914 -0.139 0.000 2.488 69 V HA -0.170 3.950 4.120 0.000 0.000 0.246 69 V C 2.201 178.269 176.094 -0.043 0.000 1.046 69 V CA 1.431 63.646 62.300 -0.141 0.000 1.053 69 V CB -0.312 31.368 31.823 -0.238 0.000 0.679 69 V HN 0.444 nan 8.190 nan 0.000 0.458 70 E N 0.424 120.615 120.200 -0.015 0.000 2.347 70 E HA -0.048 4.302 4.350 0.000 0.000 0.196 70 E C 2.179 178.775 176.600 -0.005 0.000 1.008 70 E CA 0.958 57.362 56.400 0.007 0.000 0.852 70 E CB -0.133 29.580 29.700 0.020 0.000 0.783 70 E HN 0.603 nan 8.360 nan 0.000 0.505 71 A N 0.583 123.390 122.820 -0.021 0.000 1.970 71 A HA 0.181 4.501 4.320 0.000 0.000 0.216 71 A C 1.777 179.349 177.584 -0.019 0.000 1.170 71 A CA 1.179 53.201 52.037 -0.024 0.000 0.645 71 A CB 0.086 19.062 19.000 -0.040 0.000 0.816 71 A HN 0.329 nan 8.150 nan 0.000 0.447 72 G N -1.896 106.890 108.800 -0.023 0.000 2.161 72 G HA2 0.037 3.997 3.960 0.000 0.000 0.140 72 G HA3 0.037 3.997 3.960 0.000 0.000 0.140 72 G C -0.261 174.627 174.900 -0.020 0.000 1.040 72 G CA -0.092 44.999 45.100 -0.015 0.000 0.735 72 G HN 0.682 nan 8.290 nan 0.000 0.496 73 L N 1.451 122.651 121.223 -0.039 0.000 2.360 73 L HA 0.640 4.980 4.340 0.000 0.000 0.276 73 L C 1.294 178.140 176.870 -0.040 0.000 1.121 73 L CA -0.210 54.608 54.840 -0.037 0.000 0.845 73 L CB 0.323 42.347 42.059 -0.057 0.000 1.143 73 L HN 0.191 nan 8.230 nan 0.000 0.452 74 R N 3.633 124.120 120.500 -0.021 0.000 2.437 74 R HA 0.271 4.611 4.340 0.000 0.000 0.257 74 R C -0.435 175.853 176.300 -0.021 0.000 0.927 74 R CA 0.052 56.141 56.100 -0.018 0.000 1.078 74 R CB -0.069 30.226 30.300 -0.008 0.000 1.161 74 R HN 0.597 nan 8.270 nan 0.000 0.529 75 C N 0.446 119.731 119.300 -0.024 0.000 3.279 75 C HA 0.474 4.934 4.460 0.000 0.000 0.386 75 C C -1.209 173.762 174.990 -0.032 0.000 1.081 75 C CA -0.703 58.297 59.018 -0.031 0.000 1.192 75 C CB 1.165 28.884 27.740 -0.035 0.000 1.552 75 C HN 0.202 nan 8.230 nan 0.000 0.559 76 V N 4.179 124.061 119.914 -0.052 0.000 2.823 76 V HA 0.782 4.902 4.120 0.000 0.000 0.312 76 V C -1.073 174.953 176.094 -0.115 0.000 1.072 76 V CA -0.775 61.479 62.300 -0.076 0.000 0.937 76 V CB 1.904 33.676 31.823 -0.085 0.000 1.013 76 V HN 1.055 nan 8.190 nan 0.000 0.430 77 L N 4.730 125.853 121.223 -0.167 0.000 2.324 77 L HA 0.595 4.936 4.340 0.000 0.000 0.274 77 L C -0.466 176.206 176.870 -0.330 0.000 1.012 77 L CA -0.600 54.099 54.840 -0.235 0.000 0.859 77 L CB 0.784 42.691 42.059 -0.255 0.000 1.224 77 L HN 0.721 nan 8.230 nan 0.000 0.429 78 I N 4.167 124.566 120.570 -0.285 0.000 2.588 78 I HA 0.086 4.256 4.170 0.000 0.000 0.283 78 I C -0.651 175.219 176.117 -0.412 0.000 1.119 78 I CA 0.485 61.630 61.300 -0.258 0.000 1.419 78 I CB 0.376 38.297 38.000 -0.131 0.000 1.394 78 I HN 0.428 nan 8.210 nan 0.000 0.562 79 F N 3.319 123.158 119.950 -0.185 0.000 2.507 79 F HA 0.560 5.087 4.527 0.000 0.000 0.325 79 F C 0.669 176.448 175.800 -0.035 0.000 1.116 79 F CA -0.609 57.299 58.000 -0.153 0.000 0.930 79 F CB 2.019 40.739 39.000 -0.467 0.000 1.146 79 F HN 0.378 nan 8.300 nan 0.000 0.447 80 G N 1.709 110.635 108.800 0.210 0.000 2.343 80 G HA2 0.570 4.530 3.960 0.000 0.000 0.319 80 G HA3 0.570 4.530 3.960 0.000 0.000 0.319 80 G C -1.513 173.487 174.900 0.167 0.000 1.126 80 G CA -0.616 44.576 45.100 0.153 0.000 0.889 80 G HN 0.476 nan 8.290 nan 0.000 0.457 81 V N 5.211 125.212 119.914 0.144 0.000 2.564 81 V HA 0.240 4.360 4.120 0.000 0.000 0.259 81 V C -1.640 174.492 176.094 0.064 0.000 0.936 81 V CA -1.044 61.320 62.300 0.105 0.000 0.867 81 V CB 1.058 32.956 31.823 0.125 0.000 1.076 81 V HN 0.695 nan 8.190 nan 0.000 0.476 82 P HA 0.202 nan 4.420 nan 0.000 0.330 82 P C 0.532 177.841 177.300 0.015 0.000 1.377 82 P CA 1.100 64.218 63.100 0.029 0.000 0.793 82 P CB 0.847 32.562 31.700 0.025 0.000 1.813 83 S N -3.740 111.965 115.700 0.008 0.000 5.776 83 S HA 0.129 4.599 4.470 0.000 0.000 0.126 83 S C 0.832 175.432 174.600 -0.001 0.000 1.108 83 S CA -0.393 57.807 58.200 0.000 0.000 1.418 83 S CB -0.306 62.893 63.200 -0.002 0.000 2.040 83 S HN 0.144 nan 8.310 nan 0.000 0.591 96 S N 0.597 116.316 115.700 0.032 0.000 2.493 96 S HA -0.094 4.376 4.470 0.000 0.000 0.243 96 S C 0.972 175.581 174.600 0.016 0.000 0.991 96 S CA 1.580 59.792 58.200 0.022 0.000 0.957 96 S CB -0.056 63.153 63.200 0.015 0.000 0.756 96 S HN 0.738 nan 8.310 nan 0.000 0.521 97 E N 0.761 120.969 120.200 0.013 0.000 2.378 97 E HA 0.186 4.536 4.350 0.000 0.000 0.173 97 E C -1.671 174.926 176.600 -0.005 0.000 0.853 97 E CA -0.943 55.459 56.400 0.004 0.000 0.866 97 E CB 0.059 29.760 29.700 0.002 0.000 2.077 97 E HN 0.075 nan 8.360 nan 0.000 0.408 98 D N 2.196 122.589 120.400 -0.012 0.000 2.455 98 D HA 0.054 4.694 4.640 0.000 0.000 0.234 98 D C 0.190 176.472 176.300 -0.031 0.000 1.224 98 D CA -0.106 53.877 54.000 -0.027 0.000 0.999 98 D CB 0.258 41.044 40.800 -0.023 0.000 1.072 98 D HN 0.441 nan 8.370 nan 0.000 0.514 99 S N 2.356 118.030 115.700 -0.044 0.000 2.641 99 S HA 0.261 4.731 4.470 0.000 0.000 0.261 99 S C -1.174 173.387 174.600 -0.065 0.000 1.257 99 S CA -0.922 57.254 58.200 -0.040 0.000 0.983 99 S CB 1.290 64.474 63.200 -0.027 0.000 0.990 99 S HN 0.200 nan 8.310 nan 0.000 0.572 100 P HA -0.117 nan 4.420 nan 0.000 0.213 100 P C 1.809 179.056 177.300 -0.089 0.000 1.170 100 P CA 2.343 65.420 63.100 -0.038 0.000 0.889 100 P CB -0.913 30.791 31.700 0.007 0.000 0.782 101 T N -1.960 112.508 114.554 -0.142 0.000 2.803 101 T HA -0.136 4.214 4.350 0.000 0.000 0.269 101 T C 1.972 176.465 174.700 -0.345 0.000 1.052 101 T CA 1.015 62.973 62.100 -0.237 0.000 1.136 101 T CB -0.962 67.713 68.868 -0.321 0.000 0.864 101 T HN -0.152 nan 8.240 nan 0.000 0.467 102 I N 2.068 122.399 120.570 -0.398 0.000 2.060 102 I HA -0.117 4.053 4.170 0.000 0.000 0.233 102 I C 2.750 178.767 176.117 -0.167 0.000 1.054 102 I CA 1.603 62.709 61.300 -0.323 0.000 1.318 102 I CB -1.493 36.361 38.000 -0.243 0.000 1.054 102 I HN 0.386 nan 8.210 nan 0.000 0.395 103 E N 0.819 120.952 120.200 -0.111 0.000 2.169 103 E HA -0.274 4.076 4.350 0.000 0.000 0.202 103 E C 2.172 178.744 176.600 -0.047 0.000 1.016 103 E CA 1.705 58.068 56.400 -0.062 0.000 0.817 103 E CB -0.187 29.490 29.700 -0.039 0.000 0.736 103 E HN 0.567 nan 8.360 nan 0.000 0.462 104 A N 0.694 123.482 122.820 -0.054 0.000 1.897 104 A HA -0.101 4.219 4.320 0.000 0.000 0.215 104 A C 2.404 179.971 177.584 -0.028 0.000 1.181 104 A CA 1.014 53.036 52.037 -0.025 0.000 0.620 104 A CB -0.558 18.428 19.000 -0.023 0.000 0.821 104 A HN 0.197 nan 8.150 nan 0.000 0.443 105 V N 0.215 120.086 119.914 -0.070 0.000 2.427 105 V HA -0.227 3.893 4.120 0.000 0.000 0.248 105 V C 2.618 178.693 176.094 -0.031 0.000 1.051 105 V CA 2.174 64.440 62.300 -0.057 0.000 1.048 105 V CB -0.636 31.125 31.823 -0.104 0.000 0.666 105 V HN 0.589 nan 8.190 nan 0.000 0.456 106 R N -0.705 119.770 120.500 -0.042 0.000 2.066 106 R HA -0.139 4.201 4.340 0.000 0.000 0.232 106 R C 2.163 178.453 176.300 -0.017 0.000 1.131 106 R CA 1.772 57.854 56.100 -0.029 0.000 0.955 106 R CB -0.652 29.627 30.300 -0.035 0.000 0.851 106 R HN 0.457 nan 8.270 nan 0.000 0.432 107 L N 1.438 122.654 121.223 -0.013 0.000 1.976 107 L HA -0.145 4.195 4.340 0.000 0.000 0.209 107 L C 2.072 178.947 176.870 0.008 0.000 1.071 107 L CA 1.635 56.469 54.840 -0.010 0.000 0.746 107 L CB -0.677 41.385 42.059 0.004 0.000 0.890 107 L HN 0.120 nan 8.230 nan 0.000 0.432 108 L N -0.570 120.692 121.223 0.065 0.000 2.010 108 L HA -0.301 4.039 4.340 0.000 0.000 0.219 108 L C 2.879 179.829 176.870 0.135 0.000 1.077 108 L CA 1.562 56.503 54.840 0.168 0.000 0.773 108 L CB -0.719 41.419 42.059 0.130 0.000 0.892 108 L HN 0.318 nan 8.230 nan 0.000 0.436 109 R N 0.064 120.601 120.500 0.061 0.000 2.090 109 R HA -0.132 4.208 4.340 0.000 0.000 0.228 109 R C 2.144 178.446 176.300 0.003 0.000 1.110 109 R CA 1.021 57.145 56.100 0.041 0.000 0.973 109 R CB -0.415 29.898 30.300 0.022 0.000 0.869 109 R HN 0.376 nan 8.270 nan 0.000 0.440 110 K N 0.147 120.533 120.400 -0.023 0.000 2.362 110 K HA -0.054 4.267 4.320 0.000 0.000 0.200 110 K C 0.838 177.373 176.600 -0.109 0.000 1.046 110 K CA 1.230 57.486 56.287 -0.052 0.000 0.952 110 K CB 0.321 32.792 32.500 -0.048 0.000 0.753 110 K HN 0.034 nan 8.250 nan 0.000 0.466 111 T N -0.382 114.068 114.554 -0.173 0.000 3.156 111 T HA 0.154 4.504 4.350 0.000 0.000 0.236 111 T C -0.163 174.264 174.700 -0.455 0.000 0.978 111 T CA 0.112 61.965 62.100 -0.412 0.000 1.240 111 T CB 0.019 68.461 68.868 -0.710 0.000 0.951 111 T HN -0.028 nan 8.240 nan 0.000 0.420 112 F N 3.405 123.353 119.950 -0.003 0.000 2.334 112 F HA 0.344 4.871 4.527 0.000 0.000 0.365 112 F C -1.370 174.428 175.800 -0.002 0.000 1.124 112 F CA -2.804 55.195 58.000 -0.001 0.000 1.166 112 F CB 0.637 39.637 39.000 -0.001 0.000 1.355 112 F HN 0.059 nan 8.300 nan 0.000 0.532 113 P HA -0.260 nan 4.420 nan 0.000 0.210 113 P C 1.970 179.319 177.300 0.082 0.000 1.185 113 P CA 1.908 65.054 63.100 0.076 0.000 0.924 113 P CB 0.047 31.775 31.700 0.048 0.000 0.786 114 S N -0.275 115.473 115.700 0.080 0.000 2.372 114 S HA -0.183 4.287 4.470 0.000 0.000 0.227 114 S C 1.171 175.801 174.600 0.049 0.000 1.044 114 S CA 0.438 58.671 58.200 0.055 0.000 1.050 114 S CB -1.468 61.760 63.200 0.048 0.000 0.901 114 S HN 0.090 nan 8.310 nan 0.000 0.447 115 L N 3.395 124.660 121.223 0.070 0.000 2.841 115 L HA 0.061 4.401 4.340 0.000 0.000 0.282 115 L C -0.179 176.708 176.870 0.028 0.000 1.130 115 L CA 0.389 55.251 54.840 0.036 0.000 0.996 115 L CB -0.471 41.622 42.059 0.057 0.000 1.364 115 L HN 0.369 nan 8.230 nan 0.000 0.466 116 L N 7.356 128.581 121.223 0.003 0.000 2.369 116 L HA 0.175 4.515 4.340 0.000 0.000 0.279 116 L C -0.347 176.516 176.870 -0.012 0.000 1.108 116 L CA 0.207 55.045 54.840 -0.003 0.000 0.852 116 L CB 0.883 42.934 42.059 -0.014 0.000 1.169 116 L HN 0.397 nan 8.230 nan 0.000 0.452 117 V N 6.528 126.439 119.914 -0.004 0.000 2.270 117 V HA 0.444 4.564 4.120 0.000 0.000 0.263 117 V C 0.761 176.842 176.094 -0.021 0.000 1.066 117 V CA -0.621 61.672 62.300 -0.013 0.000 0.857 117 V CB 0.686 32.511 31.823 0.004 0.000 1.099 117 V HN 0.915 nan 8.190 nan 0.000 0.476 118 A N 4.183 126.975 122.820 -0.046 0.000 2.279 118 A HA 0.750 5.070 4.320 0.000 0.000 0.303 118 A C -0.153 177.391 177.584 -0.066 0.000 1.108 118 A CA -0.273 51.732 52.037 -0.053 0.000 0.830 118 A CB 0.873 19.824 19.000 -0.080 0.000 1.106 118 A HN 0.757 nan 8.150 nan 0.000 0.493 119 C N 0.323 119.600 119.300 -0.039 0.000 2.802 119 C HA 0.549 5.009 4.460 0.000 0.000 0.307 119 C C -0.539 174.396 174.990 -0.091 0.000 1.222 119 C CA -0.768 58.234 59.018 -0.026 0.000 1.580 119 C CB 1.744 29.623 27.740 0.231 0.000 2.119 119 C HN 0.897 nan 8.230 nan 0.000 0.479 120 D N 1.568 121.853 120.400 -0.192 0.000 2.373 120 D HA 0.383 5.023 4.640 0.000 0.000 0.227 120 D C -1.015 175.224 176.300 -0.101 0.000 1.091 120 D CA 0.072 53.943 54.000 -0.214 0.000 0.840 120 D CB 1.351 41.819 40.800 -0.554 0.000 1.060 120 D HN 0.347 nan 8.370 nan 0.000 0.502 121 V N 5.111 124.944 119.914 -0.134 0.000 2.304 121 V HA 0.264 4.385 4.120 0.000 0.000 0.269 121 V C 0.482 176.492 176.094 -0.140 0.000 1.036 121 V CA -0.609 61.576 62.300 -0.193 0.000 0.840 121 V CB 0.560 32.205 31.823 -0.297 0.000 1.036 121 V HN 0.648 nan 8.190 nan 0.000 0.466 122 C N 6.459 125.709 119.300 -0.083 0.000 3.336 122 C HA 0.801 5.261 4.460 0.000 0.000 0.352 122 C C -1.663 173.312 174.990 -0.026 0.000 1.567 122 C CA -0.484 58.495 59.018 -0.065 0.000 1.328 122 C CB 1.822 29.528 27.740 -0.055 0.000 1.922 122 C HN 0.646 nan 8.230 nan 0.000 0.439 123 L N 1.589 122.802 121.223 -0.016 0.000 2.354 123 L HA 0.600 4.940 4.340 0.000 0.000 0.264 123 L C -0.845 176.029 176.870 0.007 0.000 1.008 123 L CA -0.327 54.513 54.840 -0.000 0.000 0.819 123 L CB 1.073 43.130 42.059 -0.003 0.000 1.339 123 L HN 0.753 nan 8.230 nan 0.000 0.420 124 C N 2.688 121.993 119.300 0.008 0.000 2.356 124 C HA 0.583 5.043 4.460 0.000 0.000 0.324 124 C C -0.776 174.215 174.990 0.001 0.000 1.167 124 C CA -1.017 58.003 59.018 0.003 0.000 1.420 124 C CB 0.551 28.291 27.740 0.001 0.000 2.036 124 C HN 0.738 nan 8.230 nan 0.000 0.435 143 S N -0.855 114.838 115.700 -0.012 0.000 3.576 143 S HA 0.117 4.587 4.470 0.000 0.000 0.179 143 S C 0.861 175.457 174.600 -0.006 0.000 0.977 143 S CA 0.297 58.493 58.200 -0.007 0.000 1.189 143 S CB 0.009 63.207 63.200 -0.004 0.000 1.443 143 S HN 0.649 nan 8.310 nan 0.000 0.874 144 E N 1.691 121.888 120.200 -0.005 0.000 2.448 144 E HA -0.091 4.259 4.350 0.000 0.000 0.203 144 E C 1.493 178.089 176.600 -0.006 0.000 1.046 144 E CA 1.173 57.571 56.400 -0.004 0.000 0.871 144 E CB -0.310 29.388 29.700 -0.003 0.000 0.790 144 E HN 0.551 nan 8.360 nan 0.000 0.545 145 E N -0.708 119.487 120.200 -0.007 0.000 2.011 145 E HA 0.031 4.381 4.350 0.000 0.000 0.191 145 E C 1.843 178.437 176.600 -0.010 0.000 0.980 145 E CA 1.457 57.852 56.400 -0.008 0.000 0.814 145 E CB -0.379 29.315 29.700 -0.010 0.000 0.775 145 E HN 0.156 nan 8.360 nan 0.000 0.454 146 S N 0.741 116.434 115.700 -0.011 0.000 2.465 146 S HA -0.128 4.342 4.470 0.000 0.000 0.241 146 S C 1.702 176.293 174.600 -0.015 0.000 1.000 146 S CA 0.597 58.789 58.200 -0.013 0.000 0.964 146 S CB -0.206 62.986 63.200 -0.014 0.000 0.763 146 S HN 0.073 nan 8.310 nan 0.000 0.512 147 R N 2.368 122.860 120.500 -0.013 0.000 2.109 147 R HA -0.147 4.193 4.340 0.000 0.000 0.227 147 R C 2.510 178.799 176.300 -0.018 0.000 1.132 147 R CA 2.058 58.148 56.100 -0.015 0.000 0.907 147 R CB -1.238 29.056 30.300 -0.010 0.000 0.825 147 R HN 0.720 nan 8.270 nan 0.000 0.432 148 Q N 0.126 119.919 119.800 -0.011 0.000 2.325 148 Q HA -0.187 4.153 4.340 0.000 0.000 0.211 148 Q C 0.870 176.862 176.000 -0.014 0.000 0.988 148 Q CA 1.735 57.533 55.803 -0.008 0.000 0.887 148 Q CB -0.297 28.440 28.738 -0.001 0.000 0.915 148 Q HN 0.239 nan 8.270 nan 0.000 0.440 149 R N -0.133 120.357 120.500 -0.016 0.000 2.480 149 R HA 0.195 4.535 4.340 0.000 0.000 0.277 149 R C 0.724 177.007 176.300 -0.029 0.000 1.008 149 R CA -0.026 56.064 56.100 -0.018 0.000 1.090 149 R CB 0.372 30.665 30.300 -0.013 0.000 1.234 149 R HN 0.229 nan 8.270 nan 0.000 0.549 150 L N -2.066 119.133 121.223 -0.040 0.000 2.885 150 L HA 0.396 4.736 4.340 0.000 0.000 0.251 150 L C 1.614 178.431 176.870 -0.088 0.000 1.071 150 L CA 0.792 55.594 54.840 -0.062 0.000 0.956 150 L CB 0.194 42.221 42.059 -0.054 0.000 1.483 150 L HN 0.003 nan 8.230 nan 0.000 0.525 151 A N 0.440 123.220 122.820 -0.068 0.000 1.878 151 A HA -0.091 4.229 4.320 0.000 0.000 0.213 151 A C 1.988 179.521 177.584 -0.085 0.000 1.192 151 A CA 1.207 53.199 52.037 -0.075 0.000 0.619 151 A CB -0.567 18.408 19.000 -0.043 0.000 0.837 151 A HN 0.627 nan 8.150 nan 0.000 0.446 152 E N 0.099 120.263 120.200 -0.060 0.000 2.085 152 E HA -0.170 4.180 4.350 0.000 0.000 0.194 152 E C 1.551 178.113 176.600 -0.064 0.000 0.994 152 E CA 1.787 58.153 56.400 -0.056 0.000 0.801 152 E CB -0.641 29.043 29.700 -0.028 0.000 0.743 152 E HN 0.256 nan 8.360 nan 0.000 0.453 153 V N 1.189 121.060 119.914 -0.073 0.000 2.759 153 V HA -0.142 3.978 4.120 0.000 0.000 0.256 153 V C 2.366 178.315 176.094 -0.240 0.000 1.080 153 V CA 1.572 63.825 62.300 -0.078 0.000 1.101 153 V CB -0.355 31.425 31.823 -0.073 0.000 0.698 153 V HN 0.505 nan 8.190 nan 0.000 0.477 154 A N -0.536 122.121 122.820 -0.272 0.000 2.081 154 A HA 0.083 4.403 4.320 0.000 0.000 0.214 154 A C 2.092 179.538 177.584 -0.230 0.000 1.158 154 A CA 0.931 52.728 52.037 -0.401 0.000 0.724 154 A CB -0.195 18.647 19.000 -0.264 0.000 0.826 154 A HN 0.500 nan 8.150 nan 0.000 0.463 155 L N -0.888 120.256 121.223 -0.130 0.000 2.179 155 L HA 0.068 4.408 4.340 0.000 0.000 0.208 155 L C 2.511 179.365 176.870 -0.026 0.000 1.096 155 L CA 1.320 56.104 54.840 -0.095 0.000 0.779 155 L CB -0.254 41.711 42.059 -0.157 0.000 0.922 155 L HN 0.304 nan 8.230 nan 0.000 0.443 156 A N -0.608 122.234 122.820 0.037 0.000 2.076 156 A HA -0.231 4.089 4.320 0.000 0.000 0.220 156 A C 1.825 179.536 177.584 0.210 0.000 1.160 156 A CA 1.482 53.585 52.037 0.110 0.000 0.653 156 A CB -0.782 18.304 19.000 0.143 0.000 0.801 156 A HN 0.602 nan 8.150 nan 0.000 0.455 157 Y N -0.590 119.681 120.300 -0.048 0.000 2.286 157 Y HA 0.129 4.680 4.550 0.000 0.000 0.293 157 Y C 2.832 178.708 175.900 -0.040 0.000 1.124 157 Y CA -0.025 58.051 58.100 -0.041 0.000 1.178 157 Y CB -1.018 37.415 38.460 -0.044 0.000 1.010 157 Y HN 0.308 nan 8.280 nan 0.000 0.536 158 A N 0.397 123.290 122.820 0.121 0.000 1.902 158 A HA -0.185 4.135 4.320 0.000 0.000 0.217 158 A C 2.092 179.691 177.584 0.025 0.000 1.181 158 A CA 1.617 53.681 52.037 0.045 0.000 0.623 158 A CB -0.494 18.508 19.000 0.002 0.000 0.818 158 A HN 0.365 nan 8.150 nan 0.000 0.443 159 K N -0.374 120.034 120.400 0.014 0.000 2.525 159 K HA 0.182 4.502 4.320 0.000 0.000 0.192 159 K C 1.330 177.934 176.600 0.006 0.000 1.029 159 K CA 0.536 56.825 56.287 0.003 0.000 1.029 159 K CB -0.046 32.447 32.500 -0.011 0.000 0.814 159 K HN 0.421 nan 8.250 nan 0.000 0.503 160 A N 0.360 123.188 122.820 0.014 0.000 2.345 160 A HA 0.295 4.615 4.320 0.000 0.000 0.225 160 A C 1.289 178.867 177.584 -0.009 0.000 1.243 160 A CA 0.553 52.584 52.037 -0.009 0.000 0.875 160 A CB -0.083 18.893 19.000 -0.041 0.000 0.929 160 A HN 0.356 nan 8.150 nan 0.000 0.502 161 G N -1.512 107.292 108.800 0.006 0.000 2.195 161 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 161 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 161 G C 0.583 175.492 174.900 0.014 0.000 0.984 161 G CA 0.096 45.200 45.100 0.007 0.000 0.633 161 G HN 1.103 nan 8.290 nan 0.000 0.525 162 C N 1.157 120.472 119.300 0.026 0.000 2.634 162 C HA 0.455 4.915 4.460 0.000 0.000 0.417 162 C C 1.971 176.977 174.990 0.027 0.000 1.334 162 C CA 1.159 60.200 59.018 0.038 0.000 1.829 162 C CB 0.375 28.172 27.740 0.095 0.000 2.665 162 C HN 0.621 nan 8.230 nan 0.000 0.614 163 Q N 2.525 122.335 119.800 0.017 0.000 2.396 163 Q HA 0.253 4.593 4.340 0.000 0.000 0.220 163 Q C -0.332 175.668 176.000 0.001 0.000 0.900 163 Q CA 0.544 56.352 55.803 0.008 0.000 0.925 163 Q CB 0.613 29.354 28.738 0.005 0.000 1.065 163 Q HN 0.653 nan 8.270 nan 0.000 0.535 164 V N 1.290 121.203 119.914 -0.002 0.000 2.808 164 V HA 0.364 4.484 4.120 0.000 0.000 0.308 164 V C -0.667 175.420 176.094 -0.012 0.000 1.099 164 V CA -0.971 61.320 62.300 -0.014 0.000 0.920 164 V CB 2.236 34.042 31.823 -0.029 0.000 1.014 164 V HN 0.049 nan 8.190 nan 0.000 0.425 165 V N 0.980 120.882 119.914 -0.020 0.000 2.769 165 V HA 1.067 5.187 4.120 0.000 0.000 0.312 165 V C -0.193 175.889 176.094 -0.020 0.000 1.061 165 V CA -0.807 61.473 62.300 -0.033 0.000 0.931 165 V CB 1.796 33.579 31.823 -0.066 0.000 1.010 165 V HN 1.441 nan 8.190 nan 0.000 0.433 166 A N 4.507 127.329 122.820 0.002 0.000 2.476 166 A HA 0.839 5.159 4.320 0.000 0.000 0.280 166 A C -3.111 174.542 177.584 0.116 0.000 1.081 166 A CA -1.355 50.750 52.037 0.112 0.000 0.753 166 A CB 1.792 20.908 19.000 0.194 0.000 1.248 166 A HN 0.740 nan 8.150 nan 0.000 0.424 167 P HA 0.219 nan 4.420 nan 0.000 0.287 167 P C -0.090 177.077 177.300 -0.222 0.000 1.294 167 P CA 0.029 63.084 63.100 -0.075 0.000 0.776 167 P CB 1.338 33.003 31.700 -0.059 0.000 0.889 168 S N 2.129 117.542 115.700 -0.478 0.000 2.252 168 S HA 0.316 4.786 4.470 0.000 0.000 0.180 168 S C 0.330 174.710 174.600 -0.367 0.000 1.534 168 S CA -0.520 57.212 58.200 -0.780 0.000 1.141 168 S CB -0.260 62.204 63.200 -1.227 0.000 1.122 168 S HN 0.498 nan 8.310 nan 0.000 0.475 169 D N 1.870 122.130 120.400 -0.234 0.000 2.218 169 D HA 0.050 4.690 4.640 0.000 0.000 0.307 169 D C 0.794 177.032 176.300 -0.104 0.000 1.086 169 D CA -0.074 53.847 54.000 -0.132 0.000 0.886 169 D CB -0.344 40.417 40.800 -0.065 0.000 1.645 169 D HN 0.382 nan 8.370 nan 0.000 0.523 170 M N 0.494 120.036 119.600 -0.096 0.000 2.705 170 M HA -0.124 4.356 4.480 0.000 0.000 0.213 170 M C -0.840 175.456 176.300 -0.006 0.000 0.480 170 M CA 0.633 55.895 55.300 -0.064 0.000 0.656 170 M CB -1.448 31.083 32.600 -0.115 0.000 2.443 170 M HN 0.223 nan 8.290 nan 0.000 0.703 171 M N 0.537 120.138 119.600 0.002 0.000 2.233 171 M HA 0.299 4.779 4.480 0.000 0.000 0.355 171 M C 0.637 176.940 176.300 0.005 0.000 1.191 171 M CA -0.127 55.185 55.300 0.020 0.000 1.101 171 M CB 0.675 33.285 32.600 0.015 0.000 1.592 171 M HN 0.091 nan 8.290 nan 0.000 0.461 172 D N 1.812 122.218 120.400 0.010 0.000 2.478 172 D HA 0.068 4.709 4.640 0.000 0.000 0.234 172 D C 1.100 177.401 176.300 0.001 0.000 1.154 172 D CA 1.036 55.039 54.000 0.005 0.000 0.874 172 D CB 0.403 41.208 40.800 0.008 0.000 1.198 172 D HN 0.963 nan 8.370 nan 0.000 0.455 173 G N 2.158 110.958 108.800 -0.000 0.000 2.379 173 G HA2 -0.367 3.593 3.960 0.000 0.000 0.297 173 G HA3 -0.367 3.593 3.960 0.000 0.000 0.297 173 G C 1.126 176.023 174.900 -0.005 0.000 1.004 173 G CA 1.110 46.210 45.100 -0.001 0.000 0.921 173 G HN 0.724 nan 8.290 nan 0.000 0.511 174 R N -1.636 118.859 120.500 -0.009 0.000 2.210 174 R HA 0.260 4.601 4.340 0.000 0.000 0.203 174 R C 1.976 178.266 176.300 -0.016 0.000 1.010 174 R CA 1.071 57.161 56.100 -0.016 0.000 1.008 174 R CB -0.188 30.100 30.300 -0.021 0.000 0.923 174 R HN 0.353 nan 8.270 nan 0.000 0.469 175 V N 1.719 121.627 119.914 -0.010 0.000 2.407 175 V HA -0.146 3.974 4.120 0.000 0.000 0.245 175 V C 2.303 178.393 176.094 -0.007 0.000 1.041 175 V CA 2.011 64.306 62.300 -0.008 0.000 1.040 175 V CB -0.424 31.397 31.823 -0.003 0.000 0.671 175 V HN 0.406 nan 8.190 nan 0.000 0.455 176 E N 0.245 120.443 120.200 -0.004 0.000 2.208 176 E HA -0.130 4.220 4.350 0.000 0.000 0.193 176 E C 2.169 178.768 176.600 -0.001 0.000 0.988 176 E CA 1.006 57.405 56.400 -0.001 0.000 0.828 176 E CB -0.090 29.611 29.700 0.002 0.000 0.763 176 E HN 0.580 nan 8.360 nan 0.000 0.478 177 A N 0.705 123.521 122.820 -0.006 0.000 1.854 177 A HA -0.129 4.191 4.320 0.000 0.000 0.214 177 A C 1.984 179.562 177.584 -0.009 0.000 1.192 177 A CA 1.017 53.050 52.037 -0.007 0.000 0.611 177 A CB -0.474 18.519 19.000 -0.012 0.000 0.832 177 A HN 0.228 nan 8.150 nan 0.000 0.442 178 I N -0.015 120.543 120.570 -0.020 0.000 2.099 178 I HA -0.234 3.936 4.170 0.000 0.000 0.239 178 I C 2.359 178.467 176.117 -0.013 0.000 1.066 178 I CA 2.039 63.321 61.300 -0.030 0.000 1.324 178 I CB -0.482 37.492 38.000 -0.043 0.000 1.037 178 I HN 0.236 nan 8.210 nan 0.000 0.401 179 K N 0.843 121.239 120.400 -0.007 0.000 2.059 179 K HA -0.230 4.090 4.320 0.000 0.000 0.212 179 K C 2.037 178.646 176.600 0.014 0.000 1.050 179 K CA 1.876 58.164 56.287 0.002 0.000 0.927 179 K CB -0.790 31.711 32.500 0.002 0.000 0.714 179 K HN 0.363 nan 8.250 nan 0.000 0.447 180 A N 0.448 123.277 122.820 0.015 0.000 1.852 180 A HA -0.219 4.101 4.320 0.000 0.000 0.217 180 A C 2.391 180.008 177.584 0.056 0.000 1.215 180 A CA 3.062 55.114 52.037 0.027 0.000 0.641 180 A CB -1.616 17.397 19.000 0.021 0.000 0.838 180 A HN 0.462 nan 8.150 nan 0.000 0.450 181 A N -0.489 122.369 122.820 0.063 0.000 1.896 181 A HA -0.227 4.093 4.320 0.000 0.000 0.220 181 A C 2.239 179.924 177.584 0.167 0.000 1.206 181 A CA 2.033 54.143 52.037 0.123 0.000 0.647 181 A CB -0.958 18.059 19.000 0.028 0.000 0.828 181 A HN 0.560 nan 8.150 nan 0.000 0.455 182 L N -1.009 120.255 121.223 0.069 0.000 1.990 182 L HA -0.211 4.129 4.340 0.000 0.000 0.213 182 L C 2.345 179.268 176.870 0.088 0.000 1.072 182 L CA 1.481 56.359 54.840 0.063 0.000 0.755 182 L CB -0.631 41.442 42.059 0.023 0.000 0.889 182 L HN 0.386 nan 8.230 nan 0.000 0.432 183 L N -0.259 121.001 121.223 0.061 0.000 2.633 183 L HA -0.144 4.196 4.340 0.000 0.000 0.235 183 L C 2.316 179.211 176.870 0.041 0.000 1.163 183 L CA 0.622 55.487 54.840 0.042 0.000 0.859 183 L CB -0.343 41.730 42.059 0.024 0.000 0.973 183 L HN 0.285 nan 8.230 nan 0.000 0.451 184 K N -0.835 119.616 120.400 0.085 0.000 2.313 184 K HA -0.000 4.320 4.320 0.000 0.000 0.197 184 K C 0.970 177.491 176.600 -0.132 0.000 1.061 184 K CA 0.383 56.664 56.287 -0.011 0.000 0.980 184 K CB 0.362 32.862 32.500 -0.000 0.000 0.888 184 K HN 0.310 nan 8.250 nan 0.000 0.502 185 H N -1.366 117.704 119.070 0.000 0.000 2.528 185 H HA 0.301 4.857 4.556 0.000 0.000 0.282 185 H C 0.630 175.960 175.328 0.003 0.000 1.097 185 H CA 0.355 56.404 56.048 0.002 0.000 1.121 185 H CB 1.268 31.033 29.762 0.004 0.000 1.590 185 H HN 0.433 nan 8.280 nan 0.000 0.553 186 G N 0.805 109.661 108.800 0.093 0.000 2.184 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 186 G C 0.517 175.450 174.900 0.055 0.000 0.975 186 G CA 0.318 45.451 45.100 0.057 0.000 0.642 186 G HN 0.418 nan 8.290 nan 0.000 0.536 187 L N 1.113 122.378 121.223 0.071 0.000 2.998 187 L HA 0.516 4.856 4.340 0.000 0.000 0.234 187 L C 1.770 178.660 176.870 0.033 0.000 1.350 187 L CA 0.481 55.347 54.840 0.043 0.000 1.202 187 L CB -0.052 42.026 42.059 0.030 0.000 1.583 187 L HN 0.255 nan 8.230 nan 0.000 0.456 188 G N -0.094 108.725 108.800 0.031 0.000 2.692 188 G HA2 -0.094 3.867 3.960 0.000 0.000 0.201 188 G HA3 -0.094 3.867 3.960 0.000 0.000 0.201 188 G C 1.103 176.012 174.900 0.015 0.000 1.063 188 G CA -0.092 45.021 45.100 0.022 0.000 0.790 188 G HN 0.477 nan 8.290 nan 0.000 0.599 189 N N 0.143 118.852 118.700 0.015 0.000 2.336 189 N HA 0.106 4.846 4.740 0.000 0.000 0.189 189 N C 1.378 176.894 175.510 0.009 0.000 1.113 189 N CA -0.013 53.043 53.050 0.010 0.000 0.858 189 N CB 0.480 38.973 38.487 0.010 0.000 0.970 189 N HN 0.289 nan 8.380 nan 0.000 0.471 190 R N -0.193 120.314 120.500 0.011 0.000 2.531 190 R HA 0.321 4.661 4.340 0.000 0.000 0.316 190 R C -0.929 175.376 176.300 0.008 0.000 0.955 190 R CA 0.005 56.110 56.100 0.010 0.000 1.120 190 R CB 0.984 31.291 30.300 0.012 0.000 1.361 190 R HN -0.065 nan 8.270 nan 0.000 0.534 191 V N 0.487 120.406 119.914 0.008 0.000 2.680 191 V HA 0.468 4.588 4.120 0.000 0.000 0.309 191 V C -0.375 175.719 176.094 -0.001 0.000 1.052 191 V CA -0.702 61.601 62.300 0.004 0.000 0.908 191 V CB 2.058 33.885 31.823 0.006 0.000 1.001 191 V HN 0.046 nan 8.190 nan 0.000 0.431 192 S N 2.182 117.879 115.700 -0.005 0.000 2.607 192 S HA 0.803 5.273 4.470 0.000 0.000 0.303 192 S C -0.665 173.925 174.600 -0.016 0.000 1.086 192 S CA -0.637 57.557 58.200 -0.010 0.000 0.995 192 S CB 2.125 65.317 63.200 -0.013 0.000 1.084 192 S HN 0.466 nan 8.310 nan 0.000 0.507 193 V N 2.466 122.370 119.914 -0.017 0.000 2.555 193 V HA 0.517 4.637 4.120 0.000 0.000 0.302 193 V C -0.528 175.552 176.094 -0.023 0.000 1.038 193 V CA -0.560 61.728 62.300 -0.019 0.000 0.887 193 V CB 1.611 33.425 31.823 -0.015 0.000 0.991 193 V HN 0.921 nan 8.190 nan 0.000 0.434 194 M N 4.187 123.773 119.600 -0.022 0.000 2.016 194 M HA 0.419 4.899 4.480 0.000 0.000 0.315 194 M C -0.120 176.176 176.300 -0.007 0.000 0.930 194 M CA -0.078 55.194 55.300 -0.046 0.000 0.899 194 M CB 1.057 33.605 32.600 -0.087 0.000 1.401 194 M HN 0.706 nan 8.290 nan 0.000 0.386 195 S N 3.264 118.961 115.700 -0.004 0.000 2.505 195 S HA 0.224 4.694 4.470 0.000 0.000 0.276 195 S C -0.571 174.054 174.600 0.042 0.000 1.274 195 S CA -0.251 57.979 58.200 0.049 0.000 1.053 195 S CB 0.289 63.498 63.200 0.014 0.000 0.919 195 S HN 0.596 nan 8.310 nan 0.000 0.490 196 Y N 5.073 125.335 120.300 -0.063 0.000 2.518 196 Y HA 0.079 4.629 4.550 0.000 0.000 0.337 196 Y C 1.846 177.677 175.900 -0.114 0.000 1.261 196 Y CA -0.010 58.046 58.100 -0.073 0.000 1.856 196 Y CB -1.035 37.384 38.460 -0.069 0.000 1.798 196 Y HN 0.734 nan 8.280 nan 0.000 0.440 197 S N 1.815 117.491 115.700 -0.040 0.000 2.492 197 S HA -0.242 4.228 4.470 0.000 0.000 0.234 197 S C 1.111 175.626 174.600 -0.142 0.000 1.050 197 S CA 1.484 59.631 58.200 -0.088 0.000 1.203 197 S CB -0.424 62.703 63.200 -0.121 0.000 1.161 197 S HN 0.603 nan 8.310 nan 0.000 0.417 198 A N 1.395 124.078 122.820 -0.228 0.000 2.444 198 A HA 0.505 4.825 4.320 0.000 0.000 0.332 198 A C -0.115 177.071 177.584 -0.663 0.000 1.430 198 A CA -0.352 51.402 52.037 -0.471 0.000 0.975 198 A CB 0.098 18.803 19.000 -0.493 0.000 1.147 198 A HN 0.330 nan 8.150 nan 0.000 0.524 199 K N 3.687 123.769 120.400 -0.529 0.000 2.404 199 K HA 0.493 4.813 4.320 0.000 0.000 0.257 199 K C -1.308 175.046 176.600 -0.411 0.000 1.026 199 K CA -0.319 55.752 56.287 -0.361 0.000 0.951 199 K CB 0.332 32.762 32.500 -0.117 0.000 1.203 199 K HN 0.575 nan 8.250 nan 0.000 0.446 200 F N 1.188 121.105 119.950 -0.056 0.000 2.380 200 F HA 0.262 4.789 4.527 0.000 0.000 0.325 200 F C 1.318 177.170 175.800 0.087 0.000 1.136 200 F CA -0.787 57.152 58.000 -0.102 0.000 1.171 200 F CB 0.975 39.718 39.000 -0.427 0.000 1.230 200 F HN 0.497 nan 8.300 nan 0.000 0.554 201 A N 1.761 124.737 122.820 0.260 0.000 2.840 201 A HA 0.200 4.520 4.320 0.000 0.000 0.269 201 A C 0.752 178.510 177.584 0.290 0.000 1.439 201 A CA -0.114 52.061 52.037 0.230 0.000 1.083 201 A CB -1.120 17.944 19.000 0.106 0.000 1.019 201 A HN 0.641 nan 8.150 nan 0.000 0.607 202 S N -0.852 115.083 115.700 0.391 0.000 2.572 202 S HA 0.023 4.493 4.470 0.000 0.000 0.267 202 S C 1.468 176.052 174.600 -0.026 0.000 1.361 202 S CA 0.271 58.563 58.200 0.153 0.000 1.009 202 S CB 0.170 63.489 63.200 0.198 0.000 0.888 202 S HN 1.109 nan 8.310 nan 0.000 0.553 203 C N 1.986 121.081 119.300 -0.341 0.000 2.618 203 C HA 0.428 4.888 4.460 0.000 0.000 0.264 203 C C 0.995 175.808 174.990 -0.296 0.000 1.334 203 C CA -0.712 58.133 59.018 -0.288 0.000 1.731 203 C CB -1.933 25.586 27.740 -0.368 0.000 1.852 203 C HN 0.680 nan 8.230 nan 0.000 0.566 204 F N 1.400 121.239 119.950 -0.185 0.000 2.705 204 F HA 0.292 4.819 4.527 0.000 0.000 0.355 204 F C 0.698 176.278 175.800 -0.367 0.000 1.172 204 F CA -0.518 57.348 58.000 -0.224 0.000 1.332 204 F CB -1.157 37.719 39.000 -0.206 0.000 1.621 204 F HN 0.250 nan 8.300 nan 0.000 0.605 205 Y N -1.685 118.773 120.300 0.263 0.000 2.610 205 Y HA 0.280 4.830 4.550 0.000 0.000 0.254 205 Y C 2.096 178.118 175.900 0.205 0.000 1.110 205 Y CA -0.461 57.799 58.100 0.266 0.000 1.238 205 Y CB -0.317 38.289 38.460 0.242 0.000 1.322 205 Y HN 0.256 nan 8.280 nan 0.000 0.547 206 G N 2.508 111.466 108.800 0.263 0.000 2.766 206 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 206 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 206 G C -0.541 174.433 174.900 0.124 0.000 1.225 206 G CA 1.656 46.855 45.100 0.165 0.000 0.784 206 G HN 0.245 nan 8.290 nan 0.000 0.631 207 P HA -0.143 nan 4.420 nan 0.000 0.213 207 P C 1.760 179.070 177.300 0.016 0.000 1.170 207 P CA 1.237 64.350 63.100 0.021 0.000 0.902 207 P CB -0.230 31.459 31.700 -0.019 0.000 0.789 208 F N 0.861 120.774 119.950 -0.062 0.000 2.043 208 F HA -0.285 4.243 4.527 0.000 0.000 0.297 208 F C 2.239 178.010 175.800 -0.048 0.000 1.118 208 F CA 1.668 59.632 58.000 -0.060 0.000 1.202 208 F CB -0.897 38.170 39.000 0.110 0.000 0.965 208 F HN -0.262 nan 8.300 nan 0.000 0.482 209 R N 0.513 120.963 120.500 -0.085 0.000 2.223 209 R HA -0.287 4.053 4.340 0.000 0.000 0.229 209 R C 2.043 178.207 176.300 -0.227 0.000 1.105 209 R CA 2.279 58.257 56.100 -0.204 0.000 0.880 209 R CB -1.641 28.644 30.300 -0.025 0.000 0.853 209 R HN 0.348 nan 8.270 nan 0.000 0.429 210 D N -0.070 120.253 120.400 -0.129 0.000 2.190 210 D HA -0.124 4.516 4.640 0.000 0.000 0.200 210 D C 0.665 176.854 176.300 -0.185 0.000 0.992 210 D CA 1.437 55.360 54.000 -0.129 0.000 0.854 210 D CB -0.067 40.681 40.800 -0.087 0.000 0.936 210 D HN 0.411 nan 8.370 nan 0.000 0.462 211 A N -1.278 121.397 122.820 -0.242 0.000 2.648 211 A HA 0.591 4.911 4.320 0.000 0.000 0.269 211 A C 1.019 178.375 177.584 -0.380 0.000 1.392 211 A CA 0.647 52.481 52.037 -0.338 0.000 1.019 211 A CB -0.245 18.504 19.000 -0.418 0.000 1.009 211 A HN 0.236 nan 8.150 nan 0.000 0.565 212 A N -1.960 120.678 122.820 -0.304 0.000 2.599 212 A HA 0.400 4.720 4.320 0.000 0.000 0.162 212 A C 0.577 178.069 177.584 -0.153 0.000 1.654 212 A CA 0.296 52.189 52.037 -0.240 0.000 1.214 212 A CB -0.015 18.632 19.000 -0.588 0.000 1.505 212 A HN 0.316 nan 8.150 nan 0.000 0.481 225 Q N 1.904 121.626 119.800 -0.130 0.000 2.354 225 Q HA 0.447 4.787 4.340 0.000 0.000 0.276 225 Q C -1.271 174.686 176.000 -0.071 0.000 0.774 225 Q CA -0.466 55.211 55.803 -0.210 0.000 1.046 225 Q CB 0.425 28.949 28.738 -0.356 0.000 1.381 225 Q HN 0.471 nan 8.270 nan 0.000 0.378 226 L N 1.305 122.520 121.223 -0.013 0.000 3.052 226 L HA -0.183 4.157 4.340 0.000 0.000 0.540 226 L C -2.241 174.741 176.870 0.187 0.000 1.001 226 L CA 0.811 55.695 54.840 0.073 0.000 1.287 226 L CB -0.732 41.322 42.059 -0.008 0.000 1.312 226 L HN 0.342 nan 8.230 nan 0.000 0.637 227 P HA 0.092 nan 4.420 nan 0.000 0.268 227 P C -1.951 175.392 177.300 0.071 0.000 1.205 227 P CA -1.225 61.938 63.100 0.105 0.000 0.771 227 P CB 0.513 32.254 31.700 0.070 0.000 0.858 228 P HA -0.187 nan 4.420 nan 0.000 0.219 228 P C 1.285 178.436 177.300 -0.247 0.000 1.158 228 P CA 2.303 65.303 63.100 -0.167 0.000 0.895 228 P CB -0.385 31.331 31.700 0.026 0.000 0.792 229 G N -1.625 107.124 108.800 -0.084 0.000 3.609 229 G HA2 0.308 4.268 3.960 0.000 0.000 0.280 229 G HA3 0.308 4.268 3.960 0.000 0.000 0.280 229 G C 0.460 175.347 174.900 -0.022 0.000 1.155 229 G CA 0.190 45.255 45.100 -0.058 0.000 0.876 229 G HN 0.337 nan 8.290 nan 0.000 0.535 230 A N 0.674 123.494 122.820 -0.001 0.000 3.074 230 A HA 0.349 4.669 4.320 0.000 0.000 0.251 230 A C 1.768 179.409 177.584 0.096 0.000 1.695 230 A CA -0.297 51.783 52.037 0.072 0.000 1.343 230 A CB -0.449 18.627 19.000 0.127 0.000 1.078 230 A HN 0.444 nan 8.150 nan 0.000 0.644 231 R N 0.472 121.006 120.500 0.056 0.000 2.112 231 R HA -0.207 4.133 4.340 0.000 0.000 0.242 231 R C 2.014 178.361 176.300 0.077 0.000 1.137 231 R CA 2.350 58.491 56.100 0.068 0.000 0.944 231 R CB -0.454 29.874 30.300 0.047 0.000 0.857 231 R HN 0.569 nan 8.270 nan 0.000 0.435 232 G N 0.883 109.720 108.800 0.062 0.000 2.424 232 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 232 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 232 G C 1.471 176.405 174.900 0.057 0.000 1.202 232 G CA 0.493 45.627 45.100 0.056 0.000 0.793 232 G HN 0.339 nan 8.290 nan 0.000 0.534 233 L N 0.763 122.020 121.223 0.058 0.000 2.270 233 L HA -0.128 4.212 4.340 0.000 0.000 0.217 233 L C 3.037 179.936 176.870 0.048 0.000 1.107 233 L CA 1.326 56.196 54.840 0.051 0.000 0.772 233 L CB -0.142 41.951 42.059 0.056 0.000 0.902 233 L HN 0.319 nan 8.230 nan 0.000 0.439 234 A N -0.065 122.802 122.820 0.078 0.000 1.832 234 A HA -0.139 4.181 4.320 0.000 0.000 0.214 234 A C 1.998 179.591 177.584 0.015 0.000 1.204 234 A CA 1.269 53.345 52.037 0.066 0.000 0.606 234 A CB -0.821 18.291 19.000 0.187 0.000 0.849 234 A HN 0.389 nan 8.150 nan 0.000 0.445 235 L N -0.476 120.769 121.223 0.036 0.000 2.270 235 L HA -0.243 4.097 4.340 0.000 0.000 0.217 235 L C 2.807 179.686 176.870 0.015 0.000 1.107 235 L CA 1.131 55.982 54.840 0.018 0.000 0.772 235 L CB -0.527 41.569 42.059 0.062 0.000 0.902 235 L HN 0.315 nan 8.230 nan 0.000 0.439 236 R N 0.001 120.515 120.500 0.024 0.000 2.051 236 R HA 0.011 4.351 4.340 0.000 0.000 0.225 236 R C 2.455 178.757 176.300 0.004 0.000 1.155 236 R CA 1.329 57.445 56.100 0.027 0.000 0.945 236 R CB -0.893 29.424 30.300 0.029 0.000 0.840 236 R HN 0.327 nan 8.270 nan 0.000 0.432 237 A N 1.170 123.982 122.820 -0.014 0.000 2.009 237 A HA -0.177 4.143 4.320 0.000 0.000 0.222 237 A C 2.450 180.004 177.584 -0.049 0.000 1.175 237 A CA 2.016 54.033 52.037 -0.033 0.000 0.651 237 A CB -0.714 18.250 19.000 -0.060 0.000 0.815 237 A HN 0.130 nan 8.150 nan 0.000 0.459 238 V N -0.434 119.432 119.914 -0.079 0.000 2.221 238 V HA -0.198 3.922 4.120 0.000 0.000 0.242 238 V C 3.035 179.083 176.094 -0.076 0.000 1.041 238 V CA 1.929 64.148 62.300 -0.136 0.000 0.995 238 V CB -1.600 30.053 31.823 -0.283 0.000 0.635 238 V HN 0.642 nan 8.190 nan 0.000 0.448 239 A N 0.629 123.447 122.820 -0.003 0.000 1.929 239 A HA -0.369 3.951 4.320 0.000 0.000 0.221 239 A C 2.415 180.049 177.584 0.083 0.000 1.211 239 A CA 2.794 54.933 52.037 0.170 0.000 0.657 239 A CB -0.801 18.316 19.000 0.194 0.000 0.827 239 A HN 0.480 nan 8.150 nan 0.000 0.462 240 R N -0.168 120.356 120.500 0.040 0.000 2.080 240 R HA -0.191 4.149 4.340 0.000 0.000 0.236 240 R C 1.545 177.856 176.300 0.017 0.000 1.137 240 R CA 2.292 58.407 56.100 0.025 0.000 0.943 240 R CB -0.969 29.339 30.300 0.013 0.000 0.846 240 R HN 0.555 nan 8.270 nan 0.000 0.431 241 D N 0.877 121.278 120.400 0.003 0.000 2.106 241 D HA -0.206 4.435 4.640 0.000 0.000 0.191 241 D C 1.928 178.234 176.300 0.010 0.000 0.997 241 D CA 1.679 55.678 54.000 -0.002 0.000 0.834 241 D CB -0.425 40.362 40.800 -0.020 0.000 0.956 241 D HN 0.355 nan 8.370 nan 0.000 0.448 242 I N 0.902 121.487 120.570 0.025 0.000 2.361 242 I HA -0.249 3.922 4.170 0.000 0.000 0.251 242 I C 1.995 178.138 176.117 0.044 0.000 1.133 242 I CA 1.477 62.806 61.300 0.048 0.000 1.413 242 I CB -0.309 37.760 38.000 0.116 0.000 1.073 242 I HN -0.032 nan 8.210 nan 0.000 0.424 243 Q N 0.253 120.080 119.800 0.045 0.000 2.167 243 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 243 Q C 1.914 177.926 176.000 0.020 0.000 0.970 243 Q CA 1.578 57.400 55.803 0.032 0.000 0.855 243 Q CB -0.210 28.547 28.738 0.032 0.000 0.911 243 Q HN 0.656 nan 8.270 nan 0.000 0.438 244 E N -0.688 119.521 120.200 0.016 0.000 2.478 244 E HA -0.032 4.318 4.350 0.000 0.000 0.198 244 E C 0.661 177.266 176.600 0.008 0.000 1.046 244 E CA 0.389 56.795 56.400 0.010 0.000 0.870 244 E CB 0.255 29.959 29.700 0.006 0.000 0.818 244 E HN 0.521 nan 8.360 nan 0.000 0.527 245 G N 0.802 109.609 108.800 0.011 0.000 2.154 245 G HA2 -0.224 3.736 3.960 0.000 0.000 0.186 245 G HA3 -0.224 3.736 3.960 0.000 0.000 0.186 245 G C 0.343 175.247 174.900 0.006 0.000 1.000 245 G CA -0.209 44.896 45.100 0.009 0.000 0.664 245 G HN 0.429 nan 8.290 nan 0.000 0.513 246 A N 0.235 123.058 122.820 0.006 0.000 2.587 246 A HA 0.414 4.735 4.320 0.000 0.000 0.233 246 A C 1.328 178.912 177.584 -0.001 0.000 1.049 246 A CA 1.237 53.273 52.037 -0.001 0.000 0.754 246 A CB 0.272 19.270 19.000 -0.005 0.000 0.977 246 A HN 0.294 nan 8.150 nan 0.000 0.509 247 D N 1.036 121.431 120.400 -0.008 0.000 2.149 247 D HA 0.038 4.678 4.640 0.000 0.000 0.206 247 D C 0.644 176.936 176.300 -0.014 0.000 0.967 247 D CA 1.574 55.568 54.000 -0.009 0.000 0.848 247 D CB 0.002 40.794 40.800 -0.012 0.000 0.998 247 D HN 0.769 nan 8.370 nan 0.000 0.474 248 M N 0.011 119.595 119.600 -0.027 0.000 2.421 248 M HA 0.384 4.864 4.480 0.000 0.000 0.287 248 M C -0.794 175.471 176.300 -0.057 0.000 1.183 248 M CA -0.716 54.561 55.300 -0.038 0.000 0.916 248 M CB 2.655 35.227 32.600 -0.046 0.000 1.701 248 M HN -0.302 nan 8.290 nan 0.000 0.470 249 L N 2.246 123.432 121.223 -0.062 0.000 2.598 249 L HA 0.704 5.044 4.340 0.000 0.000 0.202 249 L C 0.062 176.857 176.870 -0.125 0.000 1.190 249 L CA -0.590 54.198 54.840 -0.087 0.000 0.869 249 L CB 0.620 42.628 42.059 -0.086 0.000 1.529 249 L HN 0.864 nan 8.230 nan 0.000 0.520 250 M N -0.120 119.395 119.600 -0.140 0.000 2.635 250 M HA 0.334 4.814 4.480 0.000 0.000 0.283 250 M C -2.381 173.834 176.300 -0.141 0.000 1.014 250 M CA -0.405 54.791 55.300 -0.175 0.000 0.850 250 M CB 1.690 34.107 32.600 -0.306 0.000 1.798 250 M HN 0.210 nan 8.290 nan 0.000 0.552 251 V N 3.744 123.599 119.914 -0.098 0.000 2.604 251 V HA 0.774 4.894 4.120 0.000 0.000 0.305 251 V C -0.781 175.325 176.094 0.021 0.000 1.043 251 V CA -0.602 61.673 62.300 -0.042 0.000 0.888 251 V CB 2.031 33.879 31.823 0.041 0.000 0.995 251 V HN 0.804 nan 8.190 nan 0.000 0.429 252 K N 4.923 125.349 120.400 0.043 0.000 2.557 252 K HA 0.523 4.844 4.320 0.000 0.000 0.257 252 K C -3.166 173.616 176.600 0.304 0.000 0.933 252 K CA -1.498 54.898 56.287 0.181 0.000 0.820 252 K CB 3.154 35.741 32.500 0.145 0.000 1.330 252 K HN 0.346 nan 8.250 nan 0.000 0.432 253 P HA 0.071 nan 4.420 nan 0.000 0.271 253 P C -0.000 177.578 177.300 0.464 0.000 1.244 253 P CA -0.046 63.352 63.100 0.496 0.000 0.793 253 P CB 0.801 32.812 31.700 0.519 0.000 0.984 254 G N 0.321 109.282 108.800 0.270 0.000 2.629 254 G HA2 -0.133 3.827 3.960 0.000 0.000 0.213 254 G HA3 -0.133 3.827 3.960 0.000 0.000 0.213 254 G C 1.155 176.220 174.900 0.275 0.000 1.425 254 G CA 0.344 45.552 45.100 0.180 0.000 0.929 254 G HN 0.459 nan 8.290 nan 0.000 0.527 255 L N 2.005 123.426 121.223 0.331 0.000 2.042 255 L HA 0.038 4.378 4.340 0.000 0.000 0.210 255 L C 0.033 176.910 176.870 0.010 0.000 1.076 255 L CA 1.894 56.864 54.840 0.215 0.000 0.749 255 L CB -0.996 41.140 42.059 0.128 0.000 0.893 255 L HN 0.155 nan 8.230 nan 0.000 0.432 256 P HA -0.161 nan 4.420 nan 0.000 0.219 256 P C -0.052 176.939 177.300 -0.514 0.000 1.146 256 P CA 1.500 64.375 63.100 -0.375 0.000 0.808 256 P CB -0.061 31.344 31.700 -0.493 0.000 0.779 257 Y N -2.483 117.880 120.300 0.105 0.000 2.699 257 Y HA 0.251 4.801 4.550 0.000 0.000 0.282 257 Y C 1.412 177.386 175.900 0.123 0.000 1.058 257 Y CA -0.741 57.407 58.100 0.079 0.000 1.194 257 Y CB -0.686 37.859 38.460 0.141 0.000 1.193 257 Y HN -0.195 nan 8.280 nan 0.000 0.562 258 L N 1.248 122.585 121.223 0.190 0.000 2.042 258 L HA -0.249 4.091 4.340 0.000 0.000 0.210 258 L C 2.135 179.096 176.870 0.152 0.000 1.076 258 L CA 2.265 57.216 54.840 0.186 0.000 0.749 258 L CB -0.431 41.710 42.059 0.136 0.000 0.893 258 L HN 0.434 nan 8.230 nan 0.000 0.432 259 D N -1.636 118.837 120.400 0.121 0.000 2.190 259 D HA -0.304 4.336 4.640 0.000 0.000 0.200 259 D C 1.913 178.282 176.300 0.114 0.000 0.992 259 D CA 1.497 55.556 54.000 0.098 0.000 0.854 259 D CB -0.423 40.423 40.800 0.076 0.000 0.936 259 D HN 0.253 nan 8.370 nan 0.000 0.462 260 M N 0.045 119.741 119.600 0.159 0.000 2.419 260 M HA 0.076 4.556 4.480 0.000 0.000 0.264 260 M C 1.852 178.232 176.300 0.134 0.000 1.082 260 M CA 0.310 55.709 55.300 0.164 0.000 1.119 260 M CB -0.067 32.690 32.600 0.261 0.000 1.398 260 M HN -0.066 nan 8.290 nan 0.000 0.453 261 V N -0.281 119.717 119.914 0.141 0.000 2.720 261 V HA -0.223 3.897 4.120 0.000 0.000 0.256 261 V C 2.375 178.518 176.094 0.082 0.000 1.082 261 V CA 1.597 63.960 62.300 0.105 0.000 1.101 261 V CB -0.837 31.065 31.823 0.131 0.000 0.693 261 V HN 0.418 nan 8.190 nan 0.000 0.479 262 R N 0.582 121.132 120.500 0.084 0.000 2.051 262 R HA 0.017 4.357 4.340 0.000 0.000 0.218 262 R C 2.137 178.478 176.300 0.067 0.000 1.188 262 R CA 1.342 57.484 56.100 0.069 0.000 0.992 262 R CB -0.709 29.628 30.300 0.063 0.000 0.883 262 R HN 0.427 nan 8.270 nan 0.000 0.444 263 E N 0.454 120.696 120.200 0.071 0.000 2.068 263 E HA -0.191 4.159 4.350 0.000 0.000 0.207 263 E C 1.440 178.089 176.600 0.082 0.000 1.032 263 E CA 2.327 58.771 56.400 0.074 0.000 0.839 263 E CB -0.425 29.319 29.700 0.075 0.000 0.758 263 E HN 0.368 nan 8.360 nan 0.000 0.457 264 V N -0.311 119.634 119.914 0.053 0.000 3.515 264 V HA 0.035 4.155 4.120 0.000 0.000 0.298 264 V C 1.275 177.386 176.094 0.028 0.000 1.206 264 V CA 1.222 63.520 62.300 -0.005 0.000 1.253 264 V CB -0.457 31.315 31.823 -0.086 0.000 1.035 264 V HN 0.095 nan 8.190 nan 0.000 0.428 265 K N 0.519 120.966 120.400 0.079 0.000 2.493 265 K HA 0.215 4.536 4.320 0.000 0.000 0.201 265 K C 1.186 177.840 176.600 0.090 0.000 1.355 265 K CA 1.104 57.437 56.287 0.076 0.000 0.953 265 K CB 0.282 32.815 32.500 0.055 0.000 1.316 265 K HN 0.371 nan 8.250 nan 0.000 0.522 266 D N 0.599 121.052 120.400 0.087 0.000 2.277 266 D HA -0.027 4.613 4.640 0.000 0.000 0.208 266 D C 1.170 177.514 176.300 0.074 0.000 0.962 266 D CA 0.674 54.715 54.000 0.067 0.000 0.865 266 D CB 0.310 41.142 40.800 0.054 0.000 0.939 266 D HN 0.019 nan 8.370 nan 0.000 0.510 267 K N 0.014 120.501 120.400 0.145 0.000 2.323 267 K HA 0.094 4.414 4.320 0.000 0.000 0.197 267 K C -0.053 176.525 176.600 -0.038 0.000 1.043 267 K CA 0.599 56.950 56.287 0.107 0.000 0.997 267 K CB 0.307 32.945 32.500 0.230 0.000 0.807 267 K HN 0.297 nan 8.250 nan 0.000 0.497 268 H N -0.245 118.830 119.070 0.009 0.000 2.511 268 H HA 0.165 4.721 4.556 0.000 0.000 0.228 268 H C -1.997 173.333 175.328 0.003 0.000 1.424 268 H CA -1.664 54.387 56.048 0.005 0.000 1.321 268 H CB 0.798 30.561 29.762 0.003 0.000 1.720 268 H HN -0.043 nan 8.280 nan 0.000 0.512 269 P HA -0.122 nan 4.420 nan 0.000 0.219 269 P C 0.523 177.846 177.300 0.039 0.000 1.150 269 P CA 0.993 64.126 63.100 0.054 0.000 0.814 269 P CB 0.611 32.330 31.700 0.032 0.000 0.787 270 E N -0.297 119.922 120.200 0.032 0.000 2.472 270 E HA 0.010 4.360 4.350 0.000 0.000 0.200 270 E C 0.703 177.319 176.600 0.025 0.000 1.046 270 E CA 0.414 56.827 56.400 0.021 0.000 0.871 270 E CB -0.606 29.101 29.700 0.010 0.000 0.806 270 E HN 0.330 nan 8.360 nan 0.000 0.533 271 L N 1.582 122.829 121.223 0.041 0.000 2.313 271 L HA 0.351 4.691 4.340 0.000 0.000 0.283 271 L C -2.323 174.555 176.870 0.014 0.000 1.013 271 L CA -2.723 52.136 54.840 0.031 0.000 0.816 271 L CB 1.677 43.765 42.059 0.049 0.000 1.236 271 L HN -0.257 nan 8.230 nan 0.000 0.419 272 P HA -0.063 nan 4.420 nan 0.000 0.256 272 P C -0.840 176.443 177.300 -0.028 0.000 1.189 272 P CA 0.268 63.359 63.100 -0.014 0.000 0.808 272 P CB 0.037 31.724 31.700 -0.021 0.000 0.793 273 L N 3.853 125.062 121.223 -0.024 0.000 2.255 273 L HA 0.539 4.879 4.340 0.000 0.000 0.289 273 L C 0.401 177.235 176.870 -0.061 0.000 1.046 273 L CA -0.351 54.465 54.840 -0.041 0.000 0.816 273 L CB 0.929 42.976 42.059 -0.020 0.000 1.197 273 L HN 0.314 nan 8.230 nan 0.000 0.427 274 A N 5.077 127.838 122.820 -0.097 0.000 2.599 274 A HA 0.680 5.001 4.320 0.000 0.000 0.257 274 A C -0.314 177.178 177.584 -0.154 0.000 1.641 274 A CA -0.124 51.832 52.037 -0.135 0.000 0.842 274 A CB 0.890 19.784 19.000 -0.177 0.000 1.599 274 A HN 0.816 nan 8.150 nan 0.000 0.585 275 V N -2.205 117.585 119.914 -0.207 0.000 2.827 275 V HA 0.346 4.466 4.120 0.000 0.000 0.250 275 V C -2.470 173.481 176.094 -0.239 0.000 1.755 275 V CA -0.592 61.570 62.300 -0.230 0.000 0.888 275 V CB 1.274 32.867 31.823 -0.383 0.000 1.303 275 V HN 1.045 nan 8.190 nan 0.000 0.470 276 Y N 5.819 125.977 120.300 -0.236 0.000 2.593 276 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 276 Y C 0.602 176.427 175.900 -0.125 0.000 0.986 276 Y CA -0.168 57.822 58.100 -0.183 0.000 1.262 276 Y CB 1.467 39.871 38.460 -0.093 0.000 1.098 276 Y HN 0.792 nan 8.280 nan 0.000 0.506 277 Q N 6.829 126.686 119.800 0.095 0.000 2.736 277 Q HA 0.235 4.575 4.340 0.000 0.000 0.234 277 Q C 0.024 176.228 176.000 0.341 0.000 1.354 277 Q CA -0.398 55.530 55.803 0.208 0.000 0.891 277 Q CB -0.223 28.685 28.738 0.282 0.000 1.665 277 Q HN 0.678 nan 8.270 nan 0.000 0.563 278 V N 0.818 120.944 119.914 0.354 0.000 3.552 278 V HA -0.164 3.956 4.120 0.000 0.000 0.296 278 V C 1.419 177.809 176.094 0.493 0.000 1.193 278 V CA 0.855 63.342 62.300 0.311 0.000 1.314 278 V CB 0.426 32.326 31.823 0.129 0.000 1.053 278 V HN 0.828 nan 8.190 nan 0.000 0.507 279 S N 1.776 117.834 115.700 0.598 0.000 2.368 279 S HA -0.058 4.412 4.470 0.000 0.000 0.225 279 S C 1.981 176.763 174.600 0.303 0.000 1.030 279 S CA 1.333 59.789 58.200 0.428 0.000 0.999 279 S CB -1.421 61.868 63.200 0.149 0.000 0.844 279 S HN 1.720 nan 8.310 nan 0.000 0.459 280 G N 1.782 110.729 108.800 0.245 0.000 2.469 280 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 280 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 280 G C 1.364 176.305 174.900 0.069 0.000 1.150 280 G CA 0.991 46.209 45.100 0.196 0.000 0.763 280 G HN 0.720 nan 8.290 nan 0.000 0.561 281 E N -0.656 119.578 120.200 0.057 0.000 2.268 281 E HA -0.046 4.304 4.350 0.000 0.000 0.195 281 E C 1.940 178.683 176.600 0.239 0.000 0.995 281 E CA 0.403 56.824 56.400 0.034 0.000 0.836 281 E CB -0.113 29.648 29.700 0.103 0.000 0.763 281 E HN 0.516 nan 8.360 nan 0.000 0.491 282 F N 1.569 121.640 119.950 0.202 0.000 2.059 282 F HA 0.016 4.543 4.527 0.000 0.000 0.289 282 F C 2.346 178.267 175.800 0.202 0.000 1.128 282 F CA 1.350 59.514 58.000 0.274 0.000 1.181 282 F CB -0.682 38.400 39.000 0.136 0.000 1.012 282 F HN -0.063 nan 8.300 nan 0.000 0.473 283 A N 0.648 123.745 122.820 0.462 0.000 1.948 283 A HA -0.284 4.036 4.320 0.000 0.000 0.220 283 A C 2.404 179.922 177.584 -0.110 0.000 1.177 283 A CA 2.029 54.017 52.037 -0.081 0.000 0.636 283 A CB -1.115 17.679 19.000 -0.344 0.000 0.815 283 A HN 0.628 nan 8.150 nan 0.000 0.449 284 M N -1.154 118.485 119.600 0.066 0.000 2.358 284 M HA -0.060 4.420 4.480 0.000 0.000 0.264 284 M C 1.768 178.180 176.300 0.187 0.000 1.064 284 M CA 1.238 56.598 55.300 0.099 0.000 1.093 284 M CB -0.152 32.443 32.600 -0.008 0.000 1.401 284 M HN 0.499 nan 8.290 nan 0.000 0.440 285 L N -1.474 119.877 121.223 0.213 0.000 2.121 285 L HA -0.125 4.216 4.340 0.000 0.000 0.200 285 L C 2.282 179.375 176.870 0.371 0.000 1.077 285 L CA 0.556 55.557 54.840 0.267 0.000 0.766 285 L CB -0.666 41.480 42.059 0.145 0.000 0.931 285 L HN 0.518 nan 8.230 nan 0.000 0.452 286 W N 1.471 122.848 121.300 0.129 0.000 2.289 286 W HA -0.266 4.395 4.660 0.000 0.000 0.328 286 W C 2.580 179.233 176.519 0.223 0.000 1.241 286 W CA 2.147 59.599 57.345 0.177 0.000 1.221 286 W CB -1.127 28.460 29.460 0.212 0.000 1.175 286 W HN 0.318 nan 8.180 nan 0.000 0.457 287 H N -1.253 118.157 119.070 0.565 0.000 2.501 287 H HA -0.181 4.376 4.556 0.000 0.000 0.296 287 H C 2.238 177.659 175.328 0.154 0.000 1.115 287 H CA 0.877 57.123 56.048 0.330 0.000 1.242 287 H CB -0.617 29.285 29.762 0.233 0.000 1.363 287 H HN 0.277 nan 8.280 nan 0.000 0.537 288 G N -0.027 108.915 108.800 0.237 0.000 2.459 288 G HA2 -0.002 3.959 3.960 0.000 0.000 0.213 288 G HA3 -0.002 3.959 3.960 0.000 0.000 0.213 288 G C 1.848 176.438 174.900 -0.516 0.000 1.155 288 G CA 0.455 45.524 45.100 -0.051 0.000 0.811 288 G HN 0.444 nan 8.290 nan 0.000 0.534 289 A N 0.556 123.176 122.820 -0.333 0.000 1.854 289 A HA 0.010 4.330 4.320 0.000 0.000 0.214 289 A C 2.107 179.547 177.584 -0.241 0.000 1.192 289 A CA 1.761 53.548 52.037 -0.416 0.000 0.611 289 A CB -0.503 18.467 19.000 -0.051 0.000 0.832 289 A HN 0.336 nan 8.150 nan 0.000 0.442 290 Q N -0.333 119.416 119.800 -0.085 0.000 2.594 290 Q HA 0.172 4.512 4.340 0.000 0.000 0.215 290 Q C 0.452 176.446 176.000 -0.010 0.000 0.962 290 Q CA 0.814 56.617 55.803 -0.000 0.000 1.003 290 Q CB -0.508 28.358 28.738 0.214 0.000 1.000 290 Q HN 0.574 nan 8.270 nan 0.000 0.571 291 A N -2.010 120.748 122.820 -0.103 0.000 2.524 291 A HA 0.537 4.857 4.320 0.000 0.000 0.267 291 A C 1.063 178.554 177.584 -0.155 0.000 0.881 291 A CA 0.100 52.079 52.037 -0.097 0.000 1.077 291 A CB -0.206 18.755 19.000 -0.065 0.000 1.220 291 A HN 0.431 nan 8.150 nan 0.000 0.488 292 G N -0.741 107.946 108.800 -0.189 0.000 2.189 292 G HA2 -0.174 3.786 3.960 0.000 0.000 0.267 292 G HA3 -0.174 3.786 3.960 0.000 0.000 0.267 292 G C 1.406 176.160 174.900 -0.244 0.000 0.975 292 G CA 1.318 46.312 45.100 -0.177 0.000 0.644 292 G HN 1.746 nan 8.290 nan 0.000 0.537 293 A N -0.678 121.881 122.820 -0.435 0.000 1.978 293 A HA 0.444 4.764 4.320 0.000 0.000 0.220 293 A C 0.876 178.225 177.584 -0.392 0.000 1.170 293 A CA 2.131 53.870 52.037 -0.496 0.000 0.636 293 A CB -0.394 18.118 19.000 -0.812 0.000 0.810 293 A HN 1.906 nan 8.150 nan 0.000 0.448 294 F N -4.417 115.497 119.950 -0.060 0.000 3.032 294 F HA 0.464 4.991 4.527 0.000 0.000 0.331 294 F C -1.275 174.457 175.800 -0.114 0.000 1.125 294 F CA -2.071 55.876 58.000 -0.089 0.000 0.873 294 F CB -0.066 38.871 39.000 -0.105 0.000 1.374 294 F HN -0.138 nan 8.300 nan 0.000 0.452 295 D N 1.303 121.808 120.400 0.175 0.000 2.350 295 D HA 0.200 4.841 4.640 0.000 0.000 0.249 295 D C 0.624 176.952 176.300 0.046 0.000 1.119 295 D CA -0.080 53.939 54.000 0.031 0.000 0.886 295 D CB 1.581 42.343 40.800 -0.063 0.000 1.195 295 D HN 0.722 nan 8.370 nan 0.000 0.437 296 L N 5.217 126.415 121.223 -0.042 0.000 1.988 296 L HA -0.044 4.296 4.340 0.000 0.000 0.207 296 L C 2.484 179.090 176.870 -0.440 0.000 1.071 296 L CA 1.585 56.340 54.840 -0.141 0.000 0.744 296 L CB -0.552 41.415 42.059 -0.153 0.000 0.893 296 L HN 0.554 nan 8.230 nan 0.000 0.433 297 R N -0.769 119.395 120.500 -0.560 0.000 2.103 297 R HA -0.242 4.098 4.340 0.000 0.000 0.234 297 R C 2.098 177.861 176.300 -0.895 0.000 1.132 297 R CA 2.691 58.008 56.100 -1.304 0.000 0.925 297 R CB -1.141 28.456 30.300 -1.171 0.000 0.842 297 R HN 0.581 nan 8.270 nan 0.000 0.430 298 T N -0.339 113.893 114.554 -0.537 0.000 2.714 298 T HA -0.201 4.149 4.350 0.000 0.000 0.268 298 T C 1.815 176.266 174.700 -0.416 0.000 1.036 298 T CA 2.419 64.281 62.100 -0.397 0.000 1.148 298 T CB -0.447 68.272 68.868 -0.249 0.000 0.856 298 T HN 0.519 nan 8.240 nan 0.000 0.462 299 A N 0.000 122.552 122.820 -0.448 0.000 1.903 299 A HA 0.310 4.630 4.320 0.000 0.000 0.213 299 A C 2.722 179.982 177.584 -0.540 0.000 1.185 299 A CA 1.408 53.136 52.037 -0.516 0.000 0.628 299 A CB -0.438 18.165 19.000 -0.662 0.000 0.830 299 A HN 0.357 nan 8.150 nan 0.000 0.446 300 V N 0.527 120.063 119.914 -0.629 0.000 2.295 300 V HA -0.210 3.911 4.120 0.000 0.000 0.246 300 V C 2.252 178.060 176.094 -0.477 0.000 1.049 300 V CA 1.667 63.595 62.300 -0.619 0.000 1.024 300 V CB -0.753 30.570 31.823 -0.834 0.000 0.648 300 V HN 0.557 nan 8.190 nan 0.000 0.447 301 L N 0.188 121.088 121.223 -0.538 0.000 2.721 301 L HA -0.117 4.223 4.340 0.000 0.000 0.241 301 L C 2.145 178.823 176.870 -0.321 0.000 1.168 301 L CA 1.135 55.746 54.840 -0.383 0.000 0.866 301 L CB -0.399 41.407 42.059 -0.421 0.000 0.996 301 L HN 0.520 nan 8.230 nan 0.000 0.451 302 E N -0.580 119.404 120.200 -0.361 0.000 2.391 302 E HA -0.094 4.256 4.350 0.000 0.000 0.206 302 E C 2.011 178.381 176.600 -0.383 0.000 0.851 302 E CA 0.795 56.996 56.400 -0.332 0.000 1.059 302 E CB 0.339 29.840 29.700 -0.331 0.000 1.065 302 E HN 0.365 nan 8.360 nan 0.000 0.512 303 T N -0.788 113.504 114.554 -0.437 0.000 2.995 303 T HA -0.046 4.304 4.350 0.000 0.000 0.269 303 T C 1.798 175.959 174.700 -0.898 0.000 1.091 303 T CA 0.526 62.264 62.100 -0.604 0.000 1.128 303 T CB 0.005 68.602 68.868 -0.451 0.000 0.891 303 T HN 0.008 nan 8.240 nan 0.000 0.492 304 M N 1.676 120.988 119.600 -0.479 0.000 2.134 304 M HA 0.080 4.560 4.480 0.000 0.000 0.262 304 M C 2.427 178.589 176.300 -0.230 0.000 1.076 304 M CA 1.308 56.450 55.300 -0.263 0.000 1.143 304 M CB -1.855 30.710 32.600 -0.059 0.000 1.346 304 M HN 0.230 nan 8.290 nan 0.000 0.421 305 T N 1.160 115.586 114.554 -0.214 0.000 3.118 305 T HA 0.012 4.362 4.350 0.000 0.000 0.269 305 T C 1.642 176.239 174.700 -0.172 0.000 1.166 305 T CA 1.041 63.048 62.100 -0.156 0.000 1.073 305 T CB -0.279 68.496 68.868 -0.155 0.000 0.884 305 T HN 0.437 nan 8.240 nan 0.000 0.550 306 A N 0.739 123.385 122.820 -0.291 0.000 1.884 306 A HA 0.292 4.612 4.320 0.000 0.000 0.212 306 A C 1.655 179.167 177.584 -0.120 0.000 1.265 306 A CA 0.258 52.134 52.037 -0.268 0.000 0.626 306 A CB -0.693 18.052 19.000 -0.424 0.000 0.943 306 A HN 0.343 nan 8.150 nan 0.000 0.466 307 F N 1.051 120.988 119.950 -0.022 0.000 2.045 307 F HA -0.242 4.285 4.527 0.000 0.000 0.297 307 F C 2.552 178.348 175.800 -0.005 0.000 1.114 307 F CA 1.669 59.666 58.000 -0.004 0.000 1.207 307 F CB -0.931 38.071 39.000 0.003 0.000 0.964 307 F HN 0.120 nan 8.300 nan 0.000 0.486 308 R N 0.043 120.653 120.500 0.183 0.000 2.117 308 R HA -0.202 4.138 4.340 0.000 0.000 0.243 308 R C 2.339 178.672 176.300 0.056 0.000 1.143 308 R CA 1.537 57.694 56.100 0.095 0.000 0.968 308 R CB -0.673 29.662 30.300 0.057 0.000 0.863 308 R HN 0.359 nan 8.270 nan 0.000 0.444 309 R N 0.748 121.266 120.500 0.030 0.000 2.092 309 R HA -0.036 4.304 4.340 0.000 0.000 0.231 309 R C 1.727 178.046 176.300 0.033 0.000 1.119 309 R CA 1.346 57.453 56.100 0.012 0.000 0.970 309 R CB -0.124 30.163 30.300 -0.021 0.000 0.864 309 R HN 0.165 nan 8.270 nan 0.000 0.440 310 A N -0.051 122.806 122.820 0.061 0.000 2.255 310 A HA 0.176 4.496 4.320 0.000 0.000 0.206 310 A C 1.144 178.773 177.584 0.076 0.000 1.193 310 A CA 0.767 52.850 52.037 0.077 0.000 0.794 310 A CB -0.409 18.663 19.000 0.122 0.000 0.794 310 A HN 0.619 nan 8.150 nan 0.000 0.481 311 G N -2.149 106.691 108.800 0.065 0.000 2.137 311 G HA2 0.106 4.066 3.960 0.000 0.000 0.237 311 G HA3 0.106 4.066 3.960 0.000 0.000 0.237 311 G C 0.351 175.282 174.900 0.052 0.000 1.002 311 G CA 0.303 45.435 45.100 0.053 0.000 0.702 311 G HN 1.562 nan 8.290 nan 0.000 0.515 312 A N -0.542 122.321 122.820 0.072 0.000 2.304 312 A HA 0.682 5.002 4.320 0.000 0.000 0.271 312 A C 0.938 178.542 177.584 0.035 0.000 1.091 312 A CA 0.486 52.551 52.037 0.047 0.000 0.812 312 A CB 0.557 19.594 19.000 0.061 0.000 1.056 312 A HN 0.213 nan 8.150 nan 0.000 0.489 313 D N -0.511 119.892 120.400 0.004 0.000 2.473 313 D HA 0.163 4.803 4.640 0.000 0.000 0.242 313 D C -0.140 176.153 176.300 -0.013 0.000 1.106 313 D CA 0.564 54.566 54.000 0.002 0.000 0.854 313 D CB 0.544 41.341 40.800 -0.005 0.000 1.192 313 D HN 0.415 nan 8.370 nan 0.000 0.503 314 I N 1.501 122.046 120.570 -0.042 0.000 2.582 314 I HA 0.445 4.615 4.170 0.000 0.000 0.292 314 I C -0.478 175.572 176.117 -0.110 0.000 1.066 314 I CA -0.767 60.493 61.300 -0.067 0.000 1.053 314 I CB 2.264 40.209 38.000 -0.091 0.000 1.241 314 I HN -0.222 nan 8.210 nan 0.000 0.421 315 I N 5.671 126.181 120.570 -0.100 0.000 2.439 315 I HA 0.336 4.506 4.170 0.000 0.000 0.283 315 I C -0.639 175.373 176.117 -0.175 0.000 1.023 315 I CA -0.650 60.559 61.300 -0.152 0.000 1.100 315 I CB 2.126 40.119 38.000 -0.012 0.000 1.238 315 I HN 0.312 nan 8.210 nan 0.000 0.445 316 I N 5.439 125.820 120.570 -0.315 0.000 2.278 316 I HA 0.204 4.374 4.170 0.000 0.000 0.296 316 I C 0.535 176.381 176.117 -0.451 0.000 1.121 316 I CA 0.549 61.560 61.300 -0.483 0.000 1.267 316 I CB 0.713 38.160 38.000 -0.921 0.000 1.447 316 I HN 0.484 nan 8.210 nan 0.000 0.509 317 T N 4.775 119.207 114.554 -0.204 0.000 2.876 317 T HA 0.384 4.734 4.350 0.000 0.000 0.289 317 T C 0.536 175.304 174.700 0.114 0.000 1.014 317 T CA -0.284 61.798 62.100 -0.030 0.000 0.986 317 T CB 0.639 69.646 68.868 0.233 0.000 1.021 317 T HN 0.325 nan 8.240 nan 0.000 0.458 318 Y N 2.329 122.856 120.300 0.378 0.000 2.529 318 Y HA 0.282 4.833 4.550 0.000 0.000 0.290 318 Y C 1.178 177.251 175.900 0.289 0.000 1.177 318 Y CA -0.141 58.183 58.100 0.375 0.000 1.305 318 Y CB -0.224 38.267 38.460 0.052 0.000 1.047 318 Y HN 0.603 nan 8.280 nan 0.000 0.522 319 F N -1.002 119.277 119.950 0.548 0.000 2.765 319 F HA 0.271 4.798 4.527 0.000 0.000 0.302 319 F C 2.144 178.004 175.800 0.100 0.000 1.111 319 F CA -0.023 58.208 58.000 0.384 0.000 1.359 319 F CB -0.580 38.636 39.000 0.360 0.000 1.097 319 F HN 0.030 nan 8.300 nan 0.000 0.577 320 A N 1.173 124.071 122.820 0.130 0.000 1.923 320 A HA -0.285 4.035 4.320 0.000 0.000 0.222 320 A C -0.177 177.330 177.584 -0.129 0.000 1.258 320 A CA 2.384 54.394 52.037 -0.044 0.000 0.670 320 A CB -2.038 16.859 19.000 -0.172 0.000 0.834 320 A HN 0.237 nan 8.150 nan 0.000 0.470 321 P HA -0.232 nan 4.420 nan 0.000 0.210 321 P C 1.358 178.548 177.300 -0.183 0.000 1.185 321 P CA 1.781 64.746 63.100 -0.224 0.000 0.924 321 P CB -0.298 31.264 31.700 -0.230 0.000 0.786 322 Q N -0.735 118.929 119.800 -0.227 0.000 2.561 322 Q HA -0.071 4.269 4.340 0.000 0.000 0.217 322 Q C 1.853 177.537 176.000 -0.526 0.000 0.980 322 Q CA 1.083 56.520 55.803 -0.610 0.000 0.927 322 Q CB -1.005 27.107 28.738 -1.044 0.000 0.980 322 Q HN 0.357 nan 8.270 nan 0.000 0.525 323 L N 0.041 121.233 121.223 -0.051 0.000 2.185 323 L HA -0.004 4.336 4.340 0.000 0.000 0.198 323 L C 2.303 179.229 176.870 0.094 0.000 1.079 323 L CA 0.354 55.309 54.840 0.191 0.000 0.780 323 L CB -0.317 41.873 42.059 0.218 0.000 0.955 323 L HN 0.117 nan 8.230 nan 0.000 0.462 324 L N -0.079 121.155 121.223 0.019 0.000 2.270 324 L HA -0.266 4.075 4.340 0.000 0.000 0.217 324 L C 2.417 179.285 176.870 -0.003 0.000 1.107 324 L CA 1.372 56.216 54.840 0.006 0.000 0.772 324 L CB -0.804 41.240 42.059 -0.026 0.000 0.902 324 L HN 0.317 nan 8.230 nan 0.000 0.439 325 K N -0.180 120.191 120.400 -0.048 0.000 2.056 325 K HA -0.112 4.208 4.320 0.000 0.000 0.205 325 K C 2.141 178.757 176.600 0.028 0.000 1.035 325 K CA 0.522 56.765 56.287 -0.074 0.000 0.955 325 K CB -0.220 32.150 32.500 -0.217 0.000 0.769 325 K HN 0.102 nan 8.250 nan 0.000 0.447 326 W N 1.524 122.810 121.300 -0.023 0.000 2.290 326 W HA -0.210 4.450 4.660 0.000 0.000 0.318 326 W C 1.713 178.210 176.519 -0.036 0.000 1.248 326 W CA 0.946 58.267 57.345 -0.039 0.000 1.263 326 W CB -0.909 28.514 29.460 -0.061 0.000 1.147 326 W HN 0.190 nan 8.180 nan 0.000 0.494 327 L N 0.710 122.065 121.223 0.219 0.000 2.651 327 L HA -0.151 4.189 4.340 0.000 0.000 0.236 327 L C 1.123 178.038 176.870 0.074 0.000 1.173 327 L CA 1.384 56.290 54.840 0.110 0.000 0.843 327 L CB -1.604 40.504 42.059 0.082 0.000 0.964 327 L HN -0.011 nan 8.230 nan 0.000 0.454 328 K N 0.000 120.450 120.400 0.083 0.000 2.780 328 K HA 0.000 4.320 4.320 0.000 0.000 0.191 328 K CA 0.000 56.318 56.287 0.052 0.000 0.838 328 K CB 0.000 32.525 32.500 0.042 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543