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 3lhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIREGDKVVL VDPRGKRYLI TVSKRDFHTD LGILKLEEII GRNFGEAIKS DATA SEQUENCE HKGHEFKILR PRIVDYLDKM KRGPQIVHPK DAALIVAYAG ISPGDFIVEA DATA SEQUENCE GVGSGALTLF LANIVGPEGR VVSYEIREDF AKLAWENIKW AGFDDRVTIK DATA SEQUENCE LKDIYEGIEE ENVDHVILDL PQPERVVEHA AKALKPGGFF VAYTPCSNQV DATA SEQUENCE MRLHEKLREF KDYFMKPRTI NVLVFDQEVK KECMRPRTTA LVHTGYITFA DATA SEQUENCE RRI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 I N 2.493 122.937 120.570 -0.211 0.000 2.496 2 I HA 0.292 4.462 4.170 -0.000 0.000 0.285 2 I C 0.591 176.639 176.117 -0.114 0.000 1.080 2 I CA -0.068 61.105 61.300 -0.211 0.000 1.404 2 I CB 0.368 38.175 38.000 -0.322 0.000 1.403 2 I HN 0.476 nan 8.210 nan 0.000 0.539 3 R N 4.512 124.969 120.500 -0.072 0.000 2.892 3 R HA 0.481 4.821 4.340 -0.000 0.000 0.265 3 R C -0.521 175.760 176.300 -0.031 0.000 1.025 3 R CA -0.970 55.103 56.100 -0.045 0.000 0.982 3 R CB 1.001 31.283 30.300 -0.030 0.000 1.185 3 R HN 0.492 nan 8.270 nan 0.000 0.484 4 E N -0.079 120.107 120.200 -0.023 0.000 2.608 4 E HA -0.038 4.312 4.350 -0.000 0.000 0.259 4 E C 0.448 177.045 176.600 -0.004 0.000 0.951 4 E CA 1.936 58.329 56.400 -0.013 0.000 0.945 4 E CB 0.110 29.805 29.700 -0.009 0.000 0.916 4 E HN 0.841 nan 8.360 nan 0.000 0.477 5 G N 4.095 112.896 108.800 0.003 0.000 2.258 5 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.233 5 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.233 5 G C -0.113 174.796 174.900 0.014 0.000 1.006 5 G CA 0.108 45.215 45.100 0.012 0.000 0.620 5 G HN 0.656 nan 8.290 nan 0.000 0.511 6 D N 1.466 121.871 120.400 0.009 0.000 2.472 6 D HA 0.416 5.056 4.640 -0.000 0.000 0.237 6 D C 0.689 177.005 176.300 0.027 0.000 1.141 6 D CA 0.567 54.581 54.000 0.023 0.000 0.875 6 D CB 0.676 41.491 40.800 0.025 0.000 1.192 6 D HN 0.383 nan 8.370 nan 0.000 0.450 7 K N 0.646 121.065 120.400 0.032 0.000 2.156 7 K HA 0.582 4.902 4.320 -0.000 0.000 0.271 7 K C -0.799 175.819 176.600 0.030 0.000 0.995 7 K CA -0.714 55.579 56.287 0.010 0.000 0.890 7 K CB 1.702 34.181 32.500 -0.035 0.000 1.073 7 K HN 0.086 nan 8.250 nan 0.000 0.454 8 V N 2.692 122.613 119.914 0.012 0.000 3.049 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.309 8 V C -1.055 175.037 176.094 -0.002 0.000 1.148 8 V CA -0.947 61.397 62.300 0.073 0.000 0.990 8 V CB 2.500 34.387 31.823 0.106 0.000 1.039 8 V HN 0.422 nan 8.190 nan 0.000 0.430 9 V N 5.434 125.356 119.914 0.013 0.000 2.350 9 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 9 V C -0.152 175.995 176.094 0.087 0.000 1.028 9 V CA -0.401 61.902 62.300 0.006 0.000 0.860 9 V CB 1.239 33.027 31.823 -0.058 0.000 0.990 9 V HN 0.561 nan 8.190 nan 0.000 0.453 10 L N 5.866 127.172 121.223 0.138 0.000 2.265 10 L HA 0.509 4.849 4.340 -0.000 0.000 0.288 10 L C -0.385 176.685 176.870 0.332 0.000 1.058 10 L CA -0.500 54.487 54.840 0.246 0.000 0.809 10 L CB 1.484 43.684 42.059 0.235 0.000 1.179 10 L HN 0.345 nan 8.230 nan 0.000 0.429 11 V N 2.441 122.494 119.914 0.232 0.000 2.370 11 V HA 0.199 4.319 4.120 -0.000 0.000 0.283 11 V C -0.109 175.980 176.094 -0.008 0.000 1.023 11 V CA -0.826 61.553 62.300 0.131 0.000 0.857 11 V CB 1.640 33.495 31.823 0.053 0.000 0.985 11 V HN 0.774 nan 8.190 nan 0.000 0.443 12 D N 5.795 126.129 120.400 -0.111 0.000 2.387 12 D HA 0.324 4.964 4.640 -0.000 0.000 0.251 12 D C -1.955 174.179 176.300 -0.276 0.000 1.141 12 D CA -2.239 51.440 54.000 -0.534 0.000 0.987 12 D CB 0.858 41.305 40.800 -0.587 0.000 1.116 12 D HN 0.157 nan 8.370 nan 0.000 0.491 13 P HA -0.119 nan 4.420 nan 0.000 0.216 13 P C 0.908 178.164 177.300 -0.074 0.000 1.150 13 P CA 1.444 64.470 63.100 -0.123 0.000 0.843 13 P CB 0.088 31.745 31.700 -0.071 0.000 0.787 14 R N -1.734 118.722 120.500 -0.073 0.000 2.323 14 R HA 0.201 4.540 4.340 -0.000 0.000 0.198 14 R C 1.415 177.695 176.300 -0.032 0.000 0.988 14 R CA 0.690 56.767 56.100 -0.039 0.000 1.041 14 R CB -0.615 29.669 30.300 -0.027 0.000 0.926 14 R HN 0.195 nan 8.270 nan 0.000 0.476 15 G N 1.245 110.021 108.800 -0.040 0.000 2.179 15 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.260 15 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.260 15 G C 0.126 175.014 174.900 -0.021 0.000 0.977 15 G CA 0.038 45.122 45.100 -0.027 0.000 0.641 15 G HN 0.337 nan 8.290 nan 0.000 0.533 16 K N 0.740 121.130 120.400 -0.016 0.000 2.382 16 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 16 K C 0.641 177.231 176.600 -0.016 0.000 1.009 16 K CA -0.197 56.066 56.287 -0.040 0.000 0.970 16 K CB 0.240 32.718 32.500 -0.037 0.000 0.934 16 K HN 0.363 nan 8.250 nan 0.000 0.479 17 R N 2.465 122.896 120.500 -0.115 0.000 2.604 17 R HA 0.312 4.651 4.340 -0.000 0.000 0.287 17 R C -1.174 175.003 176.300 -0.204 0.000 0.970 17 R CA -0.617 55.456 56.100 -0.045 0.000 0.946 17 R CB 1.083 31.358 30.300 -0.042 0.000 1.127 17 R HN 0.501 nan 8.270 nan 0.000 0.473 18 Y N 1.609 121.958 120.300 0.082 0.000 2.322 18 Y HA 0.270 4.820 4.550 -0.000 0.000 0.324 18 Y C -0.407 175.478 175.900 -0.025 0.000 1.027 18 Y CA -0.650 57.485 58.100 0.059 0.000 1.179 18 Y CB 1.460 39.957 38.460 0.061 0.000 1.136 18 Y HN 0.309 nan 8.280 nan 0.000 0.449 19 L N 5.108 126.403 121.223 0.119 0.000 2.313 19 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 19 L C -1.052 175.873 176.870 0.092 0.000 1.092 19 L CA -0.205 54.672 54.840 0.062 0.000 0.831 19 L CB 0.265 42.367 42.059 0.072 0.000 1.159 19 L HN 0.613 nan 8.230 nan 0.000 0.442 20 I N 2.812 123.380 120.570 -0.003 0.000 2.828 20 I HA 0.366 4.536 4.170 -0.000 0.000 0.302 20 I C -0.281 175.832 176.117 -0.007 0.000 1.101 20 I CA -0.106 61.145 61.300 -0.082 0.000 1.031 20 I CB 2.654 40.462 38.000 -0.319 0.000 1.231 20 I HN 0.392 nan 8.210 nan 0.000 0.427 21 T N 4.324 118.886 114.554 0.015 0.000 2.767 21 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 21 T C -0.401 174.293 174.700 -0.009 0.000 0.973 21 T CA -0.428 61.692 62.100 0.033 0.000 0.996 21 T CB 0.976 69.892 68.868 0.080 0.000 0.927 21 T HN 0.240 nan 8.240 nan 0.000 0.456 22 V N 4.942 124.848 119.914 -0.013 0.000 2.479 22 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 22 V C 0.401 176.488 176.094 -0.012 0.000 1.031 22 V CA 0.187 62.471 62.300 -0.027 0.000 1.038 22 V CB -0.095 31.708 31.823 -0.033 0.000 0.981 22 V HN 1.165 nan 8.190 nan 0.000 0.478 23 S N 2.864 118.557 115.700 -0.013 0.000 2.595 23 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 23 S C -0.424 174.176 174.600 -0.001 0.000 1.145 23 S CA -0.533 57.667 58.200 -0.001 0.000 0.825 23 S CB 1.603 64.811 63.200 0.013 0.000 1.107 23 S HN 0.894 nan 8.310 nan 0.000 0.461 24 K N 1.023 121.424 120.400 0.002 0.000 2.083 24 K HA 0.597 4.916 4.320 -0.000 0.000 0.246 24 K C 0.293 176.900 176.600 0.011 0.000 1.160 24 K CA -0.156 56.132 56.287 0.002 0.000 1.060 24 K CB -0.866 31.634 32.500 -0.001 0.000 1.417 24 K HN 0.931 nan 8.250 nan 0.000 0.329 25 R N -0.183 120.329 120.500 0.019 0.000 2.604 25 R HA 0.369 4.708 4.340 -0.000 0.000 0.261 25 R C -2.149 174.184 176.300 0.054 0.000 1.080 25 R CA -0.635 55.487 56.100 0.037 0.000 0.917 25 R CB 1.077 31.406 30.300 0.049 0.000 1.252 25 R HN 0.429 nan 8.270 nan 0.000 0.456 26 D N 2.362 122.801 120.400 0.064 0.000 2.193 26 D HA 0.287 4.926 4.640 -0.000 0.000 0.244 26 D C -0.937 175.464 176.300 0.168 0.000 1.064 26 D CA -0.437 53.605 54.000 0.070 0.000 0.845 26 D CB 1.041 41.837 40.800 -0.007 0.000 1.148 26 D HN 0.420 nan 8.370 nan 0.000 0.464 27 F N 2.237 122.164 119.950 -0.039 0.000 2.404 27 F HA 0.286 4.813 4.527 -0.000 0.000 0.345 27 F C 0.160 175.933 175.800 -0.045 0.000 1.110 27 F CA -0.563 57.424 58.000 -0.021 0.000 1.130 27 F CB 0.796 39.725 39.000 -0.119 0.000 1.129 27 F HN 0.324 nan 8.300 nan 0.000 0.500 28 H N 4.225 122.844 119.070 -0.752 0.000 2.489 28 H HA 0.358 4.914 4.556 -0.000 0.000 0.322 28 H C -0.600 174.340 175.328 -0.646 0.000 1.091 28 H CA -0.504 55.225 56.048 -0.532 0.000 1.291 28 H CB 1.646 31.203 29.762 -0.341 0.000 1.436 28 H HN 0.588 nan 8.280 nan 0.000 0.480 29 T N 1.865 116.256 114.554 -0.272 0.000 2.903 29 T HA -0.033 4.317 4.350 -0.000 0.000 0.299 29 T C 1.101 175.794 174.700 -0.012 0.000 1.093 29 T CA -0.792 61.217 62.100 -0.150 0.000 1.002 29 T CB 2.458 71.231 68.868 -0.158 0.000 1.127 29 T HN 0.636 nan 8.240 nan 0.000 0.488 30 D N 0.859 121.301 120.400 0.069 0.000 2.192 30 D HA -0.146 4.494 4.640 -0.000 0.000 0.189 30 D C 1.238 177.546 176.300 0.014 0.000 1.007 30 D CA 1.746 55.782 54.000 0.059 0.000 0.859 30 D CB 0.184 41.041 40.800 0.095 0.000 0.936 30 D HN 0.475 nan 8.370 nan 0.000 0.447 31 L N -0.346 120.894 121.223 0.029 0.000 2.653 31 L HA 0.360 4.700 4.340 -0.000 0.000 0.232 31 L C 1.173 178.066 176.870 0.039 0.000 1.169 31 L CA 0.026 54.812 54.840 -0.089 0.000 0.951 31 L CB 0.004 41.961 42.059 -0.169 0.000 1.181 31 L HN 0.182 nan 8.230 nan 0.000 0.460 32 G N 0.386 109.215 108.800 0.048 0.000 2.423 32 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.684 32 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.684 32 G C -0.856 174.056 174.900 0.019 0.000 1.309 32 G CA -1.038 44.136 45.100 0.124 0.000 0.950 32 G HN -0.027 nan 8.290 nan 0.000 0.587 33 I N 0.473 121.063 120.570 0.034 0.000 2.441 33 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 33 I C 0.602 176.629 176.117 -0.150 0.000 1.049 33 I CA -0.301 60.824 61.300 -0.293 0.000 1.381 33 I CB 0.848 38.484 38.000 -0.607 0.000 1.409 33 I HN 0.348 nan 8.210 nan 0.000 0.523 34 L N 7.328 128.447 121.223 -0.173 0.000 2.296 34 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 34 L C 0.208 177.030 176.870 -0.080 0.000 1.023 34 L CA -0.732 54.019 54.840 -0.148 0.000 0.812 34 L CB 1.045 42.954 42.059 -0.250 0.000 1.223 34 L HN 0.463 nan 8.230 nan 0.000 0.421 35 K N 4.521 124.880 120.400 -0.067 0.000 2.171 35 K HA 0.172 4.492 4.320 -0.000 0.000 0.274 35 K C 0.974 177.548 176.600 -0.043 0.000 1.110 35 K CA -0.144 56.117 56.287 -0.044 0.000 0.952 35 K CB 0.542 33.020 32.500 -0.036 0.000 1.309 35 K HN 0.635 nan 8.250 nan 0.000 0.414 36 L N 2.409 123.611 121.223 -0.035 0.000 2.265 36 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 36 L C 2.686 179.530 176.870 -0.042 0.000 1.117 36 L CA 1.532 56.342 54.840 -0.049 0.000 0.782 36 L CB -0.536 41.498 42.059 -0.042 0.000 0.914 36 L HN 0.689 nan 8.230 nan 0.000 0.441 37 E N 0.598 120.780 120.200 -0.030 0.000 2.150 37 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 37 E C 1.859 178.440 176.600 -0.033 0.000 0.985 37 E CA 1.149 57.533 56.400 -0.027 0.000 0.814 37 E CB -0.555 29.133 29.700 -0.019 0.000 0.752 37 E HN 0.635 nan 8.360 nan 0.000 0.466 38 E N -0.539 119.641 120.200 -0.033 0.000 2.267 38 E HA -0.036 4.313 4.350 -0.000 0.000 0.197 38 E C 0.627 177.202 176.600 -0.042 0.000 0.998 38 E CA 0.516 56.896 56.400 -0.032 0.000 0.830 38 E CB -0.265 29.419 29.700 -0.026 0.000 0.751 38 E HN 0.628 nan 8.360 nan 0.000 0.491 39 I N 2.205 122.744 120.570 -0.051 0.000 2.270 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.294 39 I C -0.252 175.822 176.117 -0.072 0.000 1.164 39 I CA 0.333 61.593 61.300 -0.068 0.000 1.680 39 I CB -0.290 37.667 38.000 -0.073 0.000 1.494 39 I HN -0.055 nan 8.210 nan 0.000 0.767 40 I N 2.584 123.113 120.570 -0.068 0.000 2.649 40 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 40 I C 0.738 176.816 176.117 -0.065 0.000 1.222 40 I CA -0.445 60.815 61.300 -0.067 0.000 1.046 40 I CB 1.993 39.965 38.000 -0.047 0.000 1.272 40 I HN 0.533 nan 8.210 nan 0.000 0.425 41 G N 4.935 113.688 108.800 -0.078 0.000 2.317 41 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 41 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 41 G C 0.592 175.440 174.900 -0.087 0.000 1.042 41 G CA -0.358 44.700 45.100 -0.070 0.000 0.623 41 G HN 0.514 nan 8.290 nan 0.000 0.509 42 R N 0.711 121.150 120.500 -0.101 0.000 2.774 42 R HA 0.453 4.793 4.340 -0.000 0.000 0.269 42 R C 0.072 176.256 176.300 -0.194 0.000 1.068 42 R CA 0.262 56.292 56.100 -0.116 0.000 1.180 42 R CB 0.288 30.530 30.300 -0.096 0.000 1.077 42 R HN 0.378 nan 8.270 nan 0.000 0.513 43 N N -0.365 118.224 118.700 -0.186 0.000 2.469 43 N HA 0.257 4.996 4.740 -0.000 0.000 0.286 43 N C -1.398 173.968 175.510 -0.240 0.000 1.275 43 N CA -0.727 52.172 53.050 -0.252 0.000 0.790 43 N CB 0.739 39.162 38.487 -0.107 0.000 1.446 43 N HN 0.167 nan 8.380 nan 0.000 0.501 44 F N 0.902 120.847 119.950 -0.009 0.000 2.504 44 F HA 0.365 4.892 4.527 -0.000 0.000 0.369 44 F C 1.805 177.602 175.800 -0.005 0.000 1.082 44 F CA 1.087 59.082 58.000 -0.009 0.000 1.216 44 F CB 0.476 39.467 39.000 -0.015 0.000 1.108 44 F HN 0.707 nan 8.300 nan 0.000 0.554 45 G N 1.819 110.729 108.800 0.184 0.000 2.211 45 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.201 45 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.201 45 G C 0.163 175.101 174.900 0.064 0.000 0.997 45 G CA -0.382 44.779 45.100 0.102 0.000 0.652 45 G HN 0.540 nan 8.290 nan 0.000 0.500 46 E N -0.009 120.221 120.200 0.050 0.000 2.504 46 E HA 0.767 5.117 4.350 -0.000 0.000 0.253 46 E C 0.293 176.919 176.600 0.043 0.000 1.151 46 E CA -0.130 56.286 56.400 0.028 0.000 0.972 46 E CB 1.541 31.238 29.700 -0.004 0.000 1.247 46 E HN 0.784 nan 8.360 nan 0.000 0.519 47 A N 0.632 123.476 122.820 0.040 0.000 2.527 47 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 47 A C -1.353 176.269 177.584 0.064 0.000 1.117 47 A CA -0.554 51.525 52.037 0.069 0.000 0.723 47 A CB 1.205 20.248 19.000 0.072 0.000 1.313 47 A HN 0.536 nan 8.150 nan 0.000 0.411 48 I N -0.454 120.178 120.570 0.103 0.000 2.934 48 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 48 I C -0.097 176.106 176.117 0.144 0.000 1.110 48 I CA -0.618 60.730 61.300 0.081 0.000 1.019 48 I CB 2.068 40.086 38.000 0.030 0.000 1.227 48 I HN 0.886 nan 8.210 nan 0.000 0.434 49 K N 3.863 124.326 120.400 0.104 0.000 2.270 49 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 49 K C -0.173 176.490 176.600 0.105 0.000 0.936 49 K CA -0.219 56.156 56.287 0.147 0.000 0.809 49 K CB 1.393 33.952 32.500 0.098 0.000 1.131 49 K HN 0.762 nan 8.250 nan 0.000 0.427 50 S N 0.686 116.482 115.700 0.160 0.000 2.596 50 S HA 0.007 4.477 4.470 -0.000 0.000 0.260 50 S C 1.239 175.928 174.600 0.147 0.000 1.336 50 S CA 0.480 58.753 58.200 0.122 0.000 0.993 50 S CB 0.302 63.611 63.200 0.182 0.000 0.923 50 S HN 1.019 nan 8.310 nan 0.000 0.567 51 H N 0.385 119.455 119.070 -0.000 0.000 2.524 51 H HA 0.146 4.702 4.556 -0.000 0.000 0.282 51 H C 0.956 176.300 175.328 0.026 0.000 1.016 51 H CA 1.188 57.236 56.048 -0.001 0.000 1.270 51 H CB -0.362 29.383 29.762 -0.029 0.000 1.394 51 H HN 0.689 nan 8.280 nan 0.000 0.568 52 K N 0.206 120.389 120.400 -0.362 0.000 2.487 52 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 52 K C 0.962 177.512 176.600 -0.083 0.000 1.027 52 K CA 0.429 56.585 56.287 -0.219 0.000 1.054 52 K CB 0.381 32.856 32.500 -0.041 0.000 0.824 52 K HN 0.590 nan 8.250 nan 0.000 0.510 53 G N 1.209 109.987 108.800 -0.037 0.000 2.217 53 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.246 53 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.246 53 G C -0.060 174.799 174.900 -0.069 0.000 0.990 53 G CA -0.245 44.805 45.100 -0.083 0.000 0.627 53 G HN 0.424 nan 8.290 nan 0.000 0.522 54 H N 1.735 120.853 119.070 0.080 0.000 2.732 54 H HA 0.534 5.090 4.556 -0.000 0.000 0.351 54 H C 0.689 176.131 175.328 0.190 0.000 1.090 54 H CA 0.739 56.849 56.048 0.103 0.000 1.431 54 H CB 0.820 30.650 29.762 0.113 0.000 1.447 54 H HN 0.716 nan 8.280 nan 0.000 0.582 55 E N 3.788 124.099 120.200 0.185 0.000 2.197 55 E HA 0.420 4.770 4.350 -0.000 0.000 0.281 55 E C -1.174 175.480 176.600 0.090 0.000 0.995 55 E CA -0.631 55.873 56.400 0.174 0.000 0.808 55 E CB 0.749 30.495 29.700 0.076 0.000 1.093 55 E HN 0.495 nan 8.360 nan 0.000 0.394 56 F N 2.026 122.010 119.950 0.056 0.000 2.449 56 F HA 0.347 4.874 4.527 -0.000 0.000 0.342 56 F C 0.820 176.646 175.800 0.044 0.000 1.127 56 F CA -0.836 57.197 58.000 0.054 0.000 0.975 56 F CB 2.184 41.207 39.000 0.038 0.000 1.146 56 F HN 0.303 nan 8.300 nan 0.000 0.444 57 K N 4.222 124.712 120.400 0.151 0.000 2.154 57 K HA 0.552 4.872 4.320 -0.000 0.000 0.264 57 K C -0.668 176.014 176.600 0.136 0.000 1.008 57 K CA -0.537 55.819 56.287 0.114 0.000 0.937 57 K CB 1.638 34.178 32.500 0.066 0.000 1.002 57 K HN 0.543 nan 8.250 nan 0.000 0.469 58 I N 4.025 124.671 120.570 0.126 0.000 2.354 58 I HA 0.267 4.436 4.170 -0.000 0.000 0.286 58 I C -0.428 175.838 176.117 0.248 0.000 1.007 58 I CA -0.476 60.919 61.300 0.160 0.000 1.167 58 I CB 0.647 38.707 38.000 0.099 0.000 1.320 58 I HN 0.254 nan 8.210 nan 0.000 0.458 59 L N 5.469 126.819 121.223 0.212 0.000 2.333 59 L HA 0.568 4.908 4.340 -0.000 0.000 0.269 59 L C 0.257 177.076 176.870 -0.086 0.000 1.010 59 L CA -0.954 53.946 54.840 0.100 0.000 0.818 59 L CB 1.980 44.033 42.059 -0.010 0.000 1.306 59 L HN 0.546 nan 8.230 nan 0.000 0.430 60 R N 3.029 123.152 120.500 -0.629 0.000 2.370 60 R HA 0.195 4.535 4.340 -0.000 0.000 0.309 60 R C -2.229 173.815 176.300 -0.428 0.000 1.059 60 R CA -1.333 54.207 56.100 -0.933 0.000 0.981 60 R CB 0.617 30.224 30.300 -1.155 0.000 0.972 60 R HN 0.263 nan 8.270 nan 0.000 0.437 61 P HA 0.028 nan 4.420 nan 0.000 0.266 61 P C -0.830 176.278 177.300 -0.320 0.000 1.215 61 P CA 0.286 63.133 63.100 -0.422 0.000 0.763 61 P CB 0.684 32.001 31.700 -0.639 0.000 0.806 62 R N 2.376 122.720 120.500 -0.260 0.000 2.700 62 R HA 0.299 4.639 4.340 -0.000 0.000 0.253 62 R C 1.413 177.703 176.300 -0.016 0.000 1.091 62 R CA -1.115 54.921 56.100 -0.106 0.000 1.104 62 R CB 0.251 30.495 30.300 -0.093 0.000 1.202 62 R HN 0.301 nan 8.270 nan 0.000 0.532 63 I N 1.788 122.407 120.570 0.081 0.000 2.264 63 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 63 I C 2.026 178.217 176.117 0.124 0.000 1.111 63 I CA 1.549 62.947 61.300 0.163 0.000 1.382 63 I CB -0.198 37.869 38.000 0.112 0.000 1.060 63 I HN 0.531 nan 8.210 nan 0.000 0.418 64 V N -1.900 118.045 119.914 0.052 0.000 2.626 64 V HA -0.183 3.936 4.120 -0.000 0.000 0.252 64 V C 1.971 178.069 176.094 0.007 0.000 1.067 64 V CA 2.008 64.337 62.300 0.048 0.000 1.081 64 V CB -1.227 30.613 31.823 0.028 0.000 0.686 64 V HN 0.358 nan 8.190 nan 0.000 0.468 65 D N -0.394 119.953 120.400 -0.088 0.000 2.149 65 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 65 D C 2.093 178.298 176.300 -0.158 0.000 0.972 65 D CA 1.763 55.660 54.000 -0.172 0.000 0.835 65 D CB -0.228 40.380 40.800 -0.319 0.000 0.966 65 D HN 0.611 nan 8.370 nan 0.000 0.476 66 Y N 1.251 121.482 120.300 -0.115 0.000 2.163 66 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 66 Y C 2.646 178.606 175.900 0.100 0.000 1.136 66 Y CA 0.507 58.514 58.100 -0.154 0.000 1.147 66 Y CB -0.311 37.942 38.460 -0.345 0.000 0.987 66 Y HN -0.130 nan 8.280 nan 0.000 0.509 67 L N -0.264 121.100 121.223 0.235 0.000 2.046 67 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 67 L C 1.667 178.617 176.870 0.133 0.000 1.077 67 L CA 1.333 56.284 54.840 0.185 0.000 0.747 67 L CB -0.471 41.692 42.059 0.173 0.000 0.896 67 L HN 0.222 nan 8.230 nan 0.000 0.432 68 D N -0.299 120.162 120.400 0.101 0.000 2.269 68 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 68 D C 1.505 177.851 176.300 0.077 0.000 0.963 68 D CA 1.020 55.058 54.000 0.064 0.000 0.864 68 D CB 0.099 40.917 40.800 0.030 0.000 0.936 68 D HN 0.152 nan 8.370 nan 0.000 0.505 69 K N 0.081 120.570 120.400 0.148 0.000 2.506 69 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 69 K C 0.605 177.318 176.600 0.188 0.000 1.045 69 K CA -0.155 56.230 56.287 0.164 0.000 1.074 69 K CB 0.490 33.100 32.500 0.184 0.000 0.842 69 K HN 0.312 nan 8.250 nan 0.000 0.514 70 M N -0.924 118.786 119.600 0.183 0.000 2.267 70 M HA 0.417 4.897 4.480 -0.000 0.000 0.303 70 M C 0.280 176.524 176.300 -0.093 0.000 1.164 70 M CA -0.508 54.803 55.300 0.018 0.000 1.060 70 M CB 0.300 33.024 32.600 0.206 0.000 1.455 70 M HN -0.152 nan 8.290 nan 0.000 0.483 71 K N 1.918 122.204 120.400 -0.191 0.000 2.378 71 K HA 0.375 4.695 4.320 -0.000 0.000 0.288 71 K C -0.757 175.790 176.600 -0.088 0.000 1.057 71 K CA -0.181 56.024 56.287 -0.137 0.000 0.971 71 K CB -0.370 32.031 32.500 -0.165 0.000 0.975 71 K HN 0.759 nan 8.250 nan 0.000 0.475 72 R N 0.552 121.009 120.500 -0.072 0.000 2.604 72 R HA 0.567 4.907 4.340 -0.000 0.000 0.287 72 R C 0.830 177.087 176.300 -0.072 0.000 0.970 72 R CA -0.097 55.955 56.100 -0.080 0.000 0.946 72 R CB 2.053 32.306 30.300 -0.078 0.000 1.127 72 R HN 0.720 nan 8.270 nan 0.000 0.473 73 G N 3.388 112.126 108.800 -0.102 0.000 3.727 73 G HA2 0.302 4.262 3.960 -0.000 0.000 0.301 73 G HA3 0.302 4.262 3.960 -0.000 0.000 0.301 73 G C -2.111 172.733 174.900 -0.094 0.000 1.128 73 G CA -0.962 44.091 45.100 -0.078 0.000 1.545 73 G HN 0.360 nan 8.290 nan 0.000 0.555 74 P HA 0.483 nan 4.420 nan 0.000 0.272 74 P C 0.114 177.391 177.300 -0.038 0.000 1.223 74 P CA -0.092 62.966 63.100 -0.070 0.000 0.784 74 P CB 0.657 32.331 31.700 -0.044 0.000 0.923 75 Q N 1.797 121.578 119.800 -0.032 0.000 2.214 75 Q HA 0.616 4.956 4.340 -0.000 0.000 0.251 75 Q C 0.431 176.333 176.000 -0.165 0.000 0.936 75 Q CA -0.922 54.832 55.803 -0.081 0.000 0.894 75 Q CB 0.695 29.450 28.738 0.028 0.000 1.252 75 Q HN 0.643 nan 8.270 nan 0.000 0.448 76 I N -1.442 118.945 120.570 -0.305 0.000 3.562 76 I HA 0.648 4.818 4.170 -0.000 0.000 0.285 76 I C 0.078 175.937 176.117 -0.429 0.000 1.211 76 I CA -0.811 60.289 61.300 -0.334 0.000 0.887 76 I CB 0.665 38.477 38.000 -0.314 0.000 1.581 76 I HN 0.373 nan 8.210 nan 0.000 0.735 77 V N 3.218 122.856 119.914 -0.461 0.000 2.427 77 V HA 0.142 4.262 4.120 -0.000 0.000 0.268 77 V C 0.536 176.352 176.094 -0.464 0.000 1.046 77 V CA -0.238 61.698 62.300 -0.606 0.000 0.970 77 V CB -0.382 30.988 31.823 -0.755 0.000 1.001 77 V HN 0.568 nan 8.190 nan 0.000 0.476 78 H N 6.923 125.810 119.070 -0.305 0.000 2.771 78 H HA 0.094 4.649 4.556 -0.000 0.000 0.364 78 H C -1.505 173.642 175.328 -0.301 0.000 1.133 78 H CA -1.422 54.488 56.048 -0.231 0.000 1.423 78 H CB 0.982 30.645 29.762 -0.165 0.000 1.425 78 H HN 0.411 nan 8.280 nan 0.000 0.606 79 P HA -0.168 nan 4.420 nan 0.000 0.219 79 P C 1.282 178.391 177.300 -0.319 0.000 1.146 79 P CA 1.765 64.673 63.100 -0.321 0.000 0.808 79 P CB 0.210 31.837 31.700 -0.122 0.000 0.779 80 K N -0.736 119.556 120.400 -0.180 0.000 2.097 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 80 K C 1.445 177.922 176.600 -0.205 0.000 1.050 80 K CA 1.617 57.800 56.287 -0.172 0.000 0.938 80 K CB -0.891 31.520 32.500 -0.148 0.000 0.718 80 K HN 0.034 nan 8.250 nan 0.000 0.442 81 D N 1.424 121.703 120.400 -0.201 0.000 2.123 81 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 81 D C 2.106 178.253 176.300 -0.255 0.000 0.976 81 D CA 1.532 55.426 54.000 -0.177 0.000 0.831 81 D CB -0.213 40.521 40.800 -0.110 0.000 0.974 81 D HN 0.400 nan 8.370 nan 0.000 0.469 82 A N 1.299 123.857 122.820 -0.437 0.000 1.930 82 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 82 A C 2.332 179.637 177.584 -0.465 0.000 1.175 82 A CA 1.891 53.569 52.037 -0.597 0.000 0.627 82 A CB -0.576 17.731 19.000 -1.155 0.000 0.815 82 A HN 0.222 nan 8.150 nan 0.000 0.443 83 A N -0.350 122.208 122.820 -0.437 0.000 1.883 83 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 83 A C 2.047 179.589 177.584 -0.070 0.000 1.186 83 A CA 1.644 53.637 52.037 -0.073 0.000 0.624 83 A CB -0.500 18.467 19.000 -0.056 0.000 0.822 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 L N -0.435 120.692 121.223 -0.160 0.000 2.141 84 L HA -0.066 4.273 4.340 -0.000 0.000 0.209 84 L C 2.429 179.260 176.870 -0.065 0.000 1.094 84 L CA 1.352 56.041 54.840 -0.252 0.000 0.763 84 L CB -1.066 40.795 42.059 -0.330 0.000 0.908 84 L HN 0.420 nan 8.230 nan 0.000 0.437 85 I N -1.192 119.403 120.570 0.043 0.000 2.179 85 I HA -0.288 3.881 4.170 -0.000 0.000 0.242 85 I C 2.497 178.667 176.117 0.088 0.000 1.088 85 I CA 0.875 62.272 61.300 0.161 0.000 1.357 85 I CB -0.233 37.747 38.000 -0.033 0.000 1.051 85 I HN -0.013 nan 8.210 nan 0.000 0.409 86 V N 0.989 120.931 119.914 0.048 0.000 2.255 86 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 86 V C 2.664 178.752 176.094 -0.011 0.000 1.051 86 V CA 2.232 64.553 62.300 0.034 0.000 1.018 86 V CB -0.974 30.944 31.823 0.159 0.000 0.641 86 V HN 0.519 nan 8.190 nan 0.000 0.445 87 A N -1.343 121.479 122.820 0.004 0.000 1.873 87 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 87 A C 2.130 179.749 177.584 0.058 0.000 1.186 87 A CA 1.788 53.840 52.037 0.026 0.000 0.616 87 A CB -0.698 18.320 19.000 0.030 0.000 0.823 87 A HN 0.541 nan 8.150 nan 0.000 0.442 88 Y N -0.532 119.590 120.300 -0.298 0.000 2.263 88 Y HA 0.110 4.660 4.550 -0.000 0.000 0.292 88 Y C 2.769 178.220 175.900 -0.748 0.000 1.130 88 Y CA 0.249 57.996 58.100 -0.589 0.000 1.179 88 Y CB -0.858 36.939 38.460 -1.106 0.000 0.998 88 Y HN 0.325 nan 8.280 nan 0.000 0.532 89 A N -0.917 121.611 122.820 -0.488 0.000 2.218 89 A HA 0.379 4.699 4.320 -0.000 0.000 0.209 89 A C 1.968 179.259 177.584 -0.488 0.000 1.168 89 A CA 0.797 52.271 52.037 -0.940 0.000 0.804 89 A CB -0.933 17.794 19.000 -0.455 0.000 0.834 89 A HN 0.540 nan 8.150 nan 0.000 0.482 90 G N -0.287 108.375 108.800 -0.229 0.000 2.160 90 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 90 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 90 G C 0.126 175.029 174.900 0.005 0.000 1.008 90 G CA 0.191 45.267 45.100 -0.040 0.000 0.724 90 G HN 0.516 nan 8.290 nan 0.000 0.514 91 I N 1.653 122.143 120.570 -0.134 0.000 2.828 91 I HA 0.139 4.309 4.170 -0.000 0.000 0.292 91 I C 0.772 176.900 176.117 0.018 0.000 1.206 91 I CA 0.836 62.077 61.300 -0.099 0.000 1.420 91 I CB 0.340 38.224 38.000 -0.193 0.000 1.368 91 I HN 0.200 nan 8.210 nan 0.000 0.556 92 S N 7.110 122.864 115.700 0.089 0.000 2.599 92 S HA 0.493 4.963 4.470 -0.000 0.000 0.294 92 S C -2.480 172.147 174.600 0.044 0.000 1.094 92 S CA -1.492 56.745 58.200 0.061 0.000 0.931 92 S CB 1.759 65.011 63.200 0.086 0.000 1.093 92 S HN 0.309 nan 8.310 nan 0.000 0.488 93 P HA 0.150 nan 4.420 nan 0.000 0.260 93 P C 0.916 178.231 177.300 0.026 0.000 1.172 93 P CA 1.470 64.570 63.100 0.000 0.000 0.760 93 P CB -0.061 31.635 31.700 -0.008 0.000 0.773 94 G N 1.941 110.756 108.800 0.025 0.000 2.176 94 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 94 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 94 G C 0.039 174.988 174.900 0.081 0.000 0.986 94 G CA -0.373 44.751 45.100 0.039 0.000 0.643 94 G HN 0.476 nan 8.290 nan 0.000 0.522 95 D N -0.250 120.218 120.400 0.114 0.000 2.382 95 D HA 0.435 5.075 4.640 -0.000 0.000 0.240 95 D C -0.107 176.344 176.300 0.251 0.000 1.146 95 D CA 0.145 54.256 54.000 0.184 0.000 0.897 95 D CB 0.554 41.500 40.800 0.244 0.000 1.197 95 D HN 0.038 nan 8.370 nan 0.000 0.432 96 F N 2.782 122.773 119.950 0.068 0.000 2.361 96 F HA 0.420 4.947 4.527 -0.000 0.000 0.364 96 F C -0.654 175.202 175.800 0.093 0.000 1.117 96 F CA -1.097 56.942 58.000 0.065 0.000 1.071 96 F CB 0.141 39.169 39.000 0.046 0.000 1.188 96 F HN 0.127 nan 8.300 nan 0.000 0.464 97 I N 6.799 127.365 120.570 -0.007 0.000 2.465 97 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 97 I C -0.994 175.023 176.117 -0.167 0.000 1.014 97 I CA -1.164 60.107 61.300 -0.049 0.000 1.093 97 I CB 2.049 40.098 38.000 0.083 0.000 1.267 97 I HN 0.130 nan 8.210 nan 0.000 0.431 98 V N 5.373 125.187 119.914 -0.167 0.000 2.370 98 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 98 V C -0.144 175.929 176.094 -0.036 0.000 1.029 98 V CA -0.394 61.846 62.300 -0.099 0.000 0.870 98 V CB 1.460 33.194 31.823 -0.148 0.000 0.984 98 V HN 0.849 nan 8.190 nan 0.000 0.451 99 E N 4.884 125.095 120.200 0.019 0.000 2.256 99 E HA 0.868 5.217 4.350 -0.000 0.000 0.267 99 E C -0.869 175.756 176.600 0.043 0.000 0.892 99 E CA -0.725 55.678 56.400 0.006 0.000 0.775 99 E CB 2.237 31.941 29.700 0.007 0.000 1.207 99 E HN 0.745 nan 8.360 nan 0.000 0.420 100 A N 1.847 124.666 122.820 -0.001 0.000 2.422 100 A HA 0.777 5.096 4.320 -0.000 0.000 0.302 100 A C 0.195 177.783 177.584 0.007 0.000 1.041 100 A CA -0.461 51.590 52.037 0.023 0.000 0.708 100 A CB 1.114 20.086 19.000 -0.048 0.000 1.257 100 A HN 1.719 nan 8.150 nan 0.000 0.414 101 G N 1.046 109.865 108.800 0.032 0.000 2.970 101 G HA2 0.054 4.013 3.960 -0.000 0.000 0.249 101 G HA3 0.054 4.013 3.960 -0.000 0.000 0.249 101 G C 0.516 175.423 174.900 0.012 0.000 1.113 101 G CA 0.178 45.292 45.100 0.023 0.000 1.119 101 G HN 1.689 nan 8.290 nan 0.000 0.552 102 V N 1.010 120.954 119.914 0.050 0.000 2.358 102 V HA 0.261 4.381 4.120 -0.000 0.000 0.246 102 V C 2.790 178.870 176.094 -0.023 0.000 1.047 102 V CA 3.628 65.953 62.300 0.042 0.000 1.035 102 V CB -0.717 31.162 31.823 0.093 0.000 0.658 102 V HN 2.499 nan 8.190 nan 0.000 0.452 103 G N -0.202 108.563 108.800 -0.059 0.000 2.665 103 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.326 103 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.326 103 G C 1.202 175.924 174.900 -0.296 0.000 1.231 103 G CA 0.907 45.811 45.100 -0.327 0.000 0.992 103 G HN 0.565 nan 8.290 nan 0.000 0.549 104 S N 1.103 116.639 115.700 -0.274 0.000 2.496 104 S HA 0.346 4.816 4.470 -0.000 0.000 0.224 104 S C 1.972 176.539 174.600 -0.056 0.000 0.996 104 S CA 1.658 59.759 58.200 -0.165 0.000 0.927 104 S CB -0.048 63.050 63.200 -0.170 0.000 0.774 104 S HN 2.410 nan 8.310 nan 0.000 0.524 105 G N 0.379 109.156 108.800 -0.038 0.000 2.159 105 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 105 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 105 G C 0.827 175.746 174.900 0.033 0.000 0.986 105 G CA 0.400 45.515 45.100 0.025 0.000 0.651 105 G HN 0.584 nan 8.290 nan 0.000 0.523 106 A N -0.121 122.691 122.820 -0.014 0.000 1.855 106 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 106 A C 2.364 179.956 177.584 0.014 0.000 1.191 106 A CA 2.268 54.303 52.037 -0.004 0.000 0.613 106 A CB -0.372 18.577 19.000 -0.085 0.000 0.829 106 A HN 1.262 nan 8.150 nan 0.000 0.442 107 L N 0.002 121.193 121.223 -0.054 0.000 2.042 107 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 107 L C 2.458 179.359 176.870 0.052 0.000 1.076 107 L CA 2.852 57.666 54.840 -0.045 0.000 0.749 107 L CB -1.261 40.724 42.059 -0.124 0.000 0.893 107 L HN 0.402 nan 8.230 nan 0.000 0.432 108 T N -0.034 114.545 114.554 0.043 0.000 2.684 108 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 108 T C 2.020 176.768 174.700 0.081 0.000 1.036 108 T CA 1.695 63.832 62.100 0.062 0.000 1.148 108 T CB -0.332 68.581 68.868 0.075 0.000 0.863 108 T HN 0.286 nan 8.240 nan 0.000 0.436 109 L N -0.255 121.050 121.223 0.137 0.000 2.013 109 L HA -0.130 4.209 4.340 -0.000 0.000 0.212 109 L C 2.297 179.263 176.870 0.160 0.000 1.073 109 L CA 1.710 56.686 54.840 0.227 0.000 0.753 109 L CB -0.620 41.589 42.059 0.250 0.000 0.890 109 L HN 0.230 nan 8.230 nan 0.000 0.432 110 F N 0.755 120.715 119.950 0.017 0.000 2.046 110 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 110 F C 2.316 178.069 175.800 -0.077 0.000 1.123 110 F CA 1.720 59.709 58.000 -0.019 0.000 1.199 110 F CB -0.206 38.770 39.000 -0.040 0.000 0.972 110 F HN -0.123 nan 8.300 nan 0.000 0.474 111 L N -0.323 120.960 121.223 0.100 0.000 2.141 111 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 111 L C 2.716 179.486 176.870 -0.168 0.000 1.094 111 L CA 1.002 55.831 54.840 -0.017 0.000 0.763 111 L CB -1.269 40.815 42.059 0.042 0.000 0.908 111 L HN 0.223 nan 8.230 nan 0.000 0.437 112 A N 0.232 122.906 122.820 -0.243 0.000 1.933 112 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 112 A C 2.217 179.357 177.584 -0.739 0.000 1.175 112 A CA 1.956 53.710 52.037 -0.472 0.000 0.628 112 A CB -0.800 17.847 19.000 -0.589 0.000 0.814 112 A HN 0.537 nan 8.150 nan 0.000 0.444 113 N N 0.027 118.285 118.700 -0.736 0.000 2.120 113 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 113 N C 1.645 176.936 175.510 -0.365 0.000 1.024 113 N CA 1.639 54.359 53.050 -0.551 0.000 0.852 113 N CB -0.138 38.189 38.487 -0.267 0.000 1.003 113 N HN 0.367 nan 8.380 nan 0.000 0.424 114 I N 1.713 122.070 120.570 -0.354 0.000 2.202 114 I HA -0.182 3.987 4.170 -0.000 0.000 0.242 114 I C 2.590 178.612 176.117 -0.158 0.000 1.091 114 I CA 0.880 62.029 61.300 -0.251 0.000 1.368 114 I CB -1.413 36.445 38.000 -0.237 0.000 1.058 114 I HN 0.099 nan 8.210 nan 0.000 0.410 115 V N -0.468 119.359 119.914 -0.145 0.000 2.759 115 V HA 0.268 4.388 4.120 -0.000 0.000 0.256 115 V C 1.169 177.211 176.094 -0.086 0.000 1.080 115 V CA 0.591 62.847 62.300 -0.074 0.000 1.101 115 V CB -1.453 30.355 31.823 -0.025 0.000 0.698 115 V HN 0.586 nan 8.190 nan 0.000 0.477 116 G N -0.039 108.670 108.800 -0.152 0.000 2.796 116 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.571 116 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.571 116 G C -1.508 173.331 174.900 -0.102 0.000 1.370 116 G CA -0.232 44.796 45.100 -0.120 0.000 0.856 116 G HN 0.326 nan 8.290 nan 0.000 0.538 117 P HA 0.069 nan 4.420 nan 0.000 0.222 117 P C 1.183 178.475 177.300 -0.014 0.000 1.147 117 P CA 1.566 64.653 63.100 -0.020 0.000 0.790 117 P CB 0.117 31.820 31.700 0.004 0.000 0.780 118 E N -1.154 119.036 120.200 -0.017 0.000 2.481 118 E HA 0.219 4.569 4.350 -0.000 0.000 0.198 118 E C 1.143 177.739 176.600 -0.006 0.000 1.027 118 E CA -0.120 56.274 56.400 -0.010 0.000 0.900 118 E CB -0.374 29.321 29.700 -0.008 0.000 0.993 118 E HN 0.115 nan 8.360 nan 0.000 0.482 119 G N 0.031 108.827 108.800 -0.006 0.000 2.535 119 G HA2 0.488 4.448 3.960 -0.000 0.000 0.303 119 G HA3 0.488 4.448 3.960 -0.000 0.000 0.303 119 G C -0.349 174.583 174.900 0.053 0.000 1.237 119 G CA -0.503 44.612 45.100 0.025 0.000 0.986 119 G HN -0.075 nan 8.290 nan 0.000 0.494 120 R N -0.796 119.790 120.500 0.143 0.000 2.574 120 R HA 0.437 4.776 4.340 -0.000 0.000 0.288 120 R C -1.589 174.871 176.300 0.266 0.000 1.004 120 R CA -0.505 55.726 56.100 0.218 0.000 0.895 120 R CB 2.227 32.691 30.300 0.272 0.000 1.191 120 R HN 0.317 nan 8.270 nan 0.000 0.444 121 V N 4.082 124.098 119.914 0.170 0.000 2.357 121 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 121 V C -0.013 176.174 176.094 0.155 0.000 1.018 121 V CA -0.834 61.543 62.300 0.128 0.000 0.841 121 V CB 1.876 33.741 31.823 0.070 0.000 0.991 121 V HN 0.383 nan 8.190 nan 0.000 0.437 122 V N 4.045 124.043 119.914 0.140 0.000 2.333 122 V HA 0.384 4.504 4.120 -0.000 0.000 0.274 122 V C 0.334 176.531 176.094 0.172 0.000 1.028 122 V CA -0.127 62.266 62.300 0.156 0.000 0.851 122 V CB 1.444 33.378 31.823 0.185 0.000 1.000 122 V HN 0.881 nan 8.190 nan 0.000 0.456 123 S N 4.777 120.565 115.700 0.147 0.000 2.429 123 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 123 S C -0.621 174.074 174.600 0.159 0.000 1.115 123 S CA -0.393 57.907 58.200 0.166 0.000 1.095 123 S CB 0.447 63.723 63.200 0.126 0.000 0.987 123 S HN 0.570 nan 8.310 nan 0.000 0.474 124 Y N 1.909 122.209 120.300 -0.000 0.000 2.301 124 Y HA 0.496 5.046 4.550 -0.000 0.000 0.325 124 Y C 0.681 176.577 175.900 -0.008 0.000 1.203 124 Y CA -0.298 57.793 58.100 -0.014 0.000 1.255 124 Y CB 0.927 39.364 38.460 -0.038 0.000 1.232 124 Y HN 0.518 nan 8.280 nan 0.000 0.501 125 E N 2.388 122.650 120.200 0.102 0.000 2.347 125 E HA 0.215 4.565 4.350 -0.000 0.000 0.285 125 E C -0.704 175.921 176.600 0.040 0.000 0.925 125 E CA -0.452 55.998 56.400 0.083 0.000 0.779 125 E CB 0.761 30.521 29.700 0.100 0.000 1.233 125 E HN 0.579 nan 8.360 nan 0.000 0.414 126 I N 0.376 120.966 120.570 0.033 0.000 3.883 126 I HA 0.490 4.659 4.170 -0.000 0.000 0.326 126 I C 0.594 176.694 176.117 -0.028 0.000 1.283 126 I CA -0.296 61.002 61.300 -0.004 0.000 1.161 126 I CB 0.345 38.333 38.000 -0.020 0.000 1.012 126 I HN 0.088 nan 8.210 nan 0.000 0.421 127 R N 1.660 122.145 120.500 -0.025 0.000 2.388 127 R HA 0.289 4.629 4.340 -0.000 0.000 0.314 127 R C 0.714 176.958 176.300 -0.094 0.000 0.959 127 R CA -0.312 55.708 56.100 -0.134 0.000 0.851 127 R CB 1.150 31.236 30.300 -0.357 0.000 1.168 127 R HN 0.169 nan 8.270 nan 0.000 0.472 128 E N 1.541 121.686 120.200 -0.093 0.000 2.085 128 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 128 E C 0.815 177.399 176.600 -0.026 0.000 0.994 128 E CA 1.840 58.210 56.400 -0.050 0.000 0.801 128 E CB 0.244 29.913 29.700 -0.053 0.000 0.743 128 E HN 0.680 nan 8.360 nan 0.000 0.453 129 D N 0.476 120.827 120.400 -0.082 0.000 2.117 129 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 129 D C 1.909 178.298 176.300 0.149 0.000 0.982 129 D CA 1.083 55.074 54.000 -0.014 0.000 0.828 129 D CB -1.040 39.721 40.800 -0.064 0.000 0.967 129 D HN 0.292 nan 8.370 nan 0.000 0.464 130 F N 1.523 121.484 119.950 0.018 0.000 2.095 130 F HA -0.151 4.375 4.527 -0.000 0.000 0.298 130 F C 2.929 178.756 175.800 0.045 0.000 1.104 130 F CA 0.670 58.685 58.000 0.025 0.000 1.232 130 F CB -0.209 38.803 39.000 0.019 0.000 0.987 130 F HN 0.041 nan 8.300 nan 0.000 0.475 131 A N 0.443 123.405 122.820 0.235 0.000 1.908 131 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 131 A C 2.120 179.810 177.584 0.176 0.000 1.181 131 A CA 1.792 53.924 52.037 0.159 0.000 0.627 131 A CB -0.613 18.430 19.000 0.070 0.000 0.818 131 A HN 0.317 nan 8.150 nan 0.000 0.445 132 K N -1.068 119.420 120.400 0.147 0.000 2.025 132 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 132 K C 1.982 178.694 176.600 0.187 0.000 1.049 132 K CA 1.312 57.694 56.287 0.159 0.000 0.933 132 K CB -0.430 32.130 32.500 0.100 0.000 0.714 132 K HN 0.390 nan 8.250 nan 0.000 0.438 133 L N 1.367 122.688 121.223 0.162 0.000 1.989 133 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 133 L C 2.269 179.206 176.870 0.111 0.000 1.071 133 L CA 2.062 56.974 54.840 0.120 0.000 0.749 133 L CB -0.757 41.376 42.059 0.123 0.000 0.890 133 L HN 0.145 nan 8.230 nan 0.000 0.431 134 A N -1.109 121.797 122.820 0.142 0.000 1.902 134 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 134 A C 2.305 179.995 177.584 0.176 0.000 1.181 134 A CA 1.612 53.727 52.037 0.130 0.000 0.623 134 A CB -1.471 17.608 19.000 0.132 0.000 0.818 134 A HN 0.804 nan 8.150 nan 0.000 0.443 135 W N 0.697 122.028 121.300 0.052 0.000 2.363 135 W HA -0.186 4.473 4.660 -0.000 0.000 0.296 135 W C 1.724 178.278 176.519 0.058 0.000 1.212 135 W CA 2.092 59.468 57.345 0.052 0.000 1.260 135 W CB -0.017 29.467 29.460 0.041 0.000 1.131 135 W HN 0.432 nan 8.180 nan 0.000 0.530 136 E N 0.677 120.915 120.200 0.062 0.000 2.106 136 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 136 E C 1.762 178.336 176.600 -0.043 0.000 0.984 136 E CA 1.315 57.699 56.400 -0.027 0.000 0.806 136 E CB -0.618 29.100 29.700 0.030 0.000 0.750 136 E HN 0.116 nan 8.360 nan 0.000 0.458 137 N N 0.114 118.812 118.700 -0.003 0.000 2.120 137 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 137 N C 2.001 177.555 175.510 0.073 0.000 1.024 137 N CA 1.481 54.580 53.050 0.083 0.000 0.852 137 N CB -0.290 38.244 38.487 0.078 0.000 1.003 137 N HN 0.449 nan 8.380 nan 0.000 0.424 138 I N -1.332 119.180 120.570 -0.097 0.000 2.500 138 I HA -0.018 4.152 4.170 -0.000 0.000 0.252 138 I C 1.930 177.829 176.117 -0.363 0.000 1.142 138 I CA 1.049 62.237 61.300 -0.186 0.000 1.451 138 I CB -0.030 37.894 38.000 -0.127 0.000 1.093 138 I HN -0.156 nan 8.210 nan 0.000 0.430 139 K N 0.558 120.662 120.400 -0.494 0.000 1.991 139 K HA -0.254 4.065 4.320 -0.000 0.000 0.212 139 K C 1.901 178.369 176.600 -0.219 0.000 1.049 139 K CA 2.371 58.411 56.287 -0.412 0.000 0.932 139 K CB -0.693 31.572 32.500 -0.392 0.000 0.717 139 K HN 0.555 nan 8.250 nan 0.000 0.441 140 W N 1.315 122.437 121.300 -0.296 0.000 2.292 140 W HA -0.278 4.381 4.660 -0.000 0.000 0.304 140 W C 1.719 178.027 176.519 -0.351 0.000 1.228 140 W CA 2.356 59.572 57.345 -0.215 0.000 1.241 140 W CB -0.288 29.098 29.460 -0.124 0.000 1.142 140 W HN 0.120 nan 8.180 nan 0.000 0.520 141 A N -0.612 121.787 122.820 -0.701 0.000 2.275 141 A HA 0.450 4.770 4.320 -0.000 0.000 0.212 141 A C 1.703 178.424 177.584 -1.438 0.000 1.201 141 A CA 0.919 51.998 52.037 -1.598 0.000 0.843 141 A CB -0.830 17.296 19.000 -1.456 0.000 0.873 141 A HN 0.965 nan 8.150 nan 0.000 0.492 142 G N -1.538 106.776 108.800 -0.810 0.000 2.137 142 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 142 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 142 G C 0.301 175.013 174.900 -0.313 0.000 1.002 142 G CA 0.352 45.136 45.100 -0.527 0.000 0.702 142 G HN 0.542 nan 8.290 nan 0.000 0.515 143 F N 0.545 120.332 119.950 -0.273 0.000 2.653 143 F HA 0.135 4.661 4.527 -0.001 0.000 0.304 143 F C 2.171 177.868 175.800 -0.171 0.000 1.092 143 F CA 0.067 57.948 58.000 -0.198 0.000 1.279 143 F CB 0.362 39.250 39.000 -0.186 0.000 1.044 143 F HN 0.358 nan 8.300 nan 0.000 0.564 144 D N 1.025 121.371 120.400 -0.090 0.000 2.263 144 D HA -0.230 4.410 4.640 -0.000 0.000 0.208 144 D C 1.216 177.585 176.300 0.116 0.000 0.971 144 D CA 1.542 55.468 54.000 -0.122 0.000 0.867 144 D CB -0.335 40.302 40.800 -0.271 0.000 0.929 144 D HN 0.379 nan 8.370 nan 0.000 0.492 145 D N 1.703 122.156 120.400 0.088 0.000 2.218 145 D HA -0.248 4.392 4.640 -0.000 0.000 0.204 145 D C 2.093 178.451 176.300 0.096 0.000 0.976 145 D CA 1.285 55.341 54.000 0.093 0.000 0.853 145 D CB -0.557 40.283 40.800 0.067 0.000 0.939 145 D HN 0.590 nan 8.370 nan 0.000 0.481 146 R N -0.340 120.218 120.500 0.097 0.000 2.521 146 R HA 0.310 4.649 4.340 -0.000 0.000 0.289 146 R C -0.409 175.951 176.300 0.100 0.000 0.936 146 R CA -0.270 55.869 56.100 0.065 0.000 1.089 146 R CB 0.517 30.808 30.300 -0.016 0.000 1.348 146 R HN -0.010 nan 8.270 nan 0.000 0.536 147 V N 1.750 121.761 119.914 0.162 0.000 2.547 147 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 147 V C -0.364 175.931 176.094 0.334 0.000 1.040 147 V CA -0.500 61.933 62.300 0.222 0.000 0.913 147 V CB 1.850 33.808 31.823 0.224 0.000 0.992 147 V HN 0.164 nan 8.190 nan 0.000 0.449 148 T N 5.374 120.070 114.554 0.237 0.000 2.824 148 T HA 0.623 4.972 4.350 -0.000 0.000 0.282 148 T C -0.385 174.372 174.700 0.095 0.000 0.993 148 T CA -0.197 61.988 62.100 0.143 0.000 0.967 148 T CB 1.209 70.125 68.868 0.079 0.000 0.960 148 T HN 0.397 nan 8.240 nan 0.000 0.441 149 I N 3.385 123.951 120.570 -0.006 0.000 2.328 149 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 149 I C 0.275 176.299 176.117 -0.156 0.000 1.012 149 I CA -0.662 60.617 61.300 -0.035 0.000 1.195 149 I CB 0.982 39.000 38.000 0.031 0.000 1.350 149 I HN 0.319 nan 8.210 nan 0.000 0.464 150 K N 6.074 126.347 120.400 -0.212 0.000 2.262 150 K HA 0.290 4.610 4.320 -0.000 0.000 0.282 150 K C -0.456 175.988 176.600 -0.261 0.000 1.066 150 K CA -0.829 55.263 56.287 -0.325 0.000 0.901 150 K CB 1.510 33.632 32.500 -0.630 0.000 1.089 150 K HN 0.364 nan 8.250 nan 0.000 0.476 151 L N 4.935 126.049 121.223 -0.180 0.000 2.448 151 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 151 L C -0.460 176.344 176.870 -0.110 0.000 1.201 151 L CA 1.040 55.811 54.840 -0.114 0.000 1.036 151 L CB -0.683 41.321 42.059 -0.091 0.000 1.325 151 L HN 0.503 nan 8.230 nan 0.000 0.441 152 K N 1.769 122.113 120.400 -0.093 0.000 2.568 152 K HA 0.224 4.544 4.320 -0.000 0.000 0.273 152 K C -1.656 175.002 176.600 0.096 0.000 0.951 152 K CA -0.812 55.456 56.287 -0.032 0.000 0.854 152 K CB 1.561 33.985 32.500 -0.128 0.000 1.424 152 K HN 0.167 nan 8.250 nan 0.000 0.427 153 D N 3.897 124.350 120.400 0.089 0.000 2.456 153 D HA 0.111 4.751 4.640 -0.000 0.000 0.219 153 D C 0.945 177.270 176.300 0.043 0.000 1.126 153 D CA -0.171 53.848 54.000 0.032 0.000 0.890 153 D CB 0.622 41.429 40.800 0.012 0.000 1.025 153 D HN 0.620 nan 8.370 nan 0.000 0.511 154 I N 3.848 124.406 120.570 -0.020 0.000 2.502 154 I HA -0.301 3.869 4.170 -0.000 0.000 0.258 154 I C 1.158 177.278 176.117 0.005 0.000 1.172 154 I CA 1.191 62.394 61.300 -0.163 0.000 1.430 154 I CB 0.050 37.833 38.000 -0.362 0.000 1.086 154 I HN 0.504 nan 8.210 nan 0.000 0.440 155 Y N 0.465 120.800 120.300 0.059 0.000 2.274 155 Y HA -0.231 4.319 4.550 -0.001 0.000 0.290 155 Y C 2.347 178.329 175.900 0.137 0.000 1.145 155 Y CA 0.775 58.945 58.100 0.117 0.000 1.203 155 Y CB -0.213 38.298 38.460 0.085 0.000 0.984 155 Y HN 0.250 nan 8.280 nan 0.000 0.533 156 E N -0.019 120.287 120.200 0.177 0.000 2.358 156 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 156 E C 0.741 177.226 176.600 -0.191 0.000 1.010 156 E CA 0.450 56.884 56.400 0.056 0.000 0.856 156 E CB 0.201 29.936 29.700 0.060 0.000 0.795 156 E HN 0.465 nan 8.360 nan 0.000 0.504 157 G N 0.456 109.057 108.800 -0.332 0.000 2.333 157 G HA2 0.078 4.038 3.960 -0.000 0.000 0.330 157 G HA3 0.078 4.038 3.960 -0.000 0.000 0.330 157 G C -1.438 173.298 174.900 -0.274 0.000 1.465 157 G CA -1.092 43.630 45.100 -0.630 0.000 0.996 157 G HN 0.022 nan 8.290 nan 0.000 0.655 158 I N 0.822 121.257 120.570 -0.226 0.000 2.328 158 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 158 I C 1.288 177.425 176.117 0.032 0.000 1.012 158 I CA -0.511 60.724 61.300 -0.108 0.000 1.195 158 I CB 1.848 39.777 38.000 -0.119 0.000 1.350 158 I HN 0.800 nan 8.210 nan 0.000 0.464 159 E N 4.175 124.469 120.200 0.156 0.000 2.204 159 E HA -0.121 4.228 4.350 -0.000 0.000 0.194 159 E C 0.170 176.849 176.600 0.132 0.000 0.989 159 E CA 1.221 57.699 56.400 0.129 0.000 0.824 159 E CB 0.227 30.010 29.700 0.138 0.000 0.756 159 E HN 0.535 nan 8.360 nan 0.000 0.477 160 E N 1.062 121.356 120.200 0.157 0.000 2.373 160 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 160 E C -0.232 176.450 176.600 0.138 0.000 1.073 160 E CA 0.059 56.569 56.400 0.183 0.000 0.894 160 E CB 0.797 30.583 29.700 0.143 0.000 1.008 160 E HN 0.258 nan 8.360 nan 0.000 0.420 161 E N 0.673 120.992 120.200 0.199 0.000 2.369 161 E HA 0.434 4.783 4.350 -0.000 0.000 0.270 161 E C -0.796 175.925 176.600 0.203 0.000 0.909 161 E CA -1.184 55.307 56.400 0.151 0.000 0.775 161 E CB 1.000 30.768 29.700 0.114 0.000 1.270 161 E HN 0.470 nan 8.360 nan 0.000 0.445 162 N N -0.778 118.005 118.700 0.138 0.000 2.740 162 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 162 N C -0.246 175.384 175.510 0.199 0.000 1.062 162 N CA 0.884 54.019 53.050 0.142 0.000 0.704 162 N CB -1.363 37.203 38.487 0.132 0.000 0.968 162 N HN 0.491 nan 8.380 nan 0.000 0.547 163 V N -2.570 117.406 119.914 0.103 0.000 2.834 163 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 163 V C 1.107 177.185 176.094 -0.027 0.000 1.066 163 V CA -0.086 62.205 62.300 -0.016 0.000 1.052 163 V CB 1.600 33.252 31.823 -0.286 0.000 1.021 163 V HN 0.114 nan 8.190 nan 0.000 0.480 164 D N 1.259 121.614 120.400 -0.075 0.000 2.137 164 D HA 0.059 4.699 4.640 -0.000 0.000 0.202 164 D C 0.198 176.147 176.300 -0.586 0.000 0.970 164 D CA 1.515 55.327 54.000 -0.312 0.000 0.837 164 D CB 0.090 40.725 40.800 -0.275 0.000 0.981 164 D HN 0.783 nan 8.370 nan 0.000 0.475 165 H N -0.948 118.179 119.070 0.096 0.000 2.974 165 H HA 0.352 4.907 4.556 -0.000 0.000 0.366 165 H C -0.940 174.407 175.328 0.032 0.000 1.155 165 H CA -0.554 55.566 56.048 0.121 0.000 1.186 165 H CB 2.037 31.878 29.762 0.132 0.000 1.799 165 H HN -0.286 nan 8.280 nan 0.000 0.541 166 V N 4.443 124.453 119.914 0.161 0.000 2.313 166 V HA 0.294 4.413 4.120 -0.000 0.000 0.278 166 V C 0.222 176.261 176.094 -0.091 0.000 1.017 166 V CA -0.392 61.929 62.300 0.036 0.000 0.823 166 V CB 0.808 32.693 31.823 0.103 0.000 1.010 166 V HN 0.494 nan 8.190 nan 0.000 0.443 167 I N 6.456 126.969 120.570 -0.094 0.000 2.355 167 I HA 0.459 4.629 4.170 -0.000 0.000 0.288 167 I C -0.506 175.515 176.117 -0.160 0.000 0.999 167 I CA -0.104 61.103 61.300 -0.154 0.000 1.163 167 I CB 1.287 39.233 38.000 -0.089 0.000 1.316 167 I HN 0.364 nan 8.210 nan 0.000 0.454 168 L N 6.280 127.369 121.223 -0.222 0.000 2.346 168 L HA 0.513 4.853 4.340 -0.000 0.000 0.276 168 L C -0.626 176.205 176.870 -0.065 0.000 1.006 168 L CA -0.604 54.154 54.840 -0.137 0.000 0.817 168 L CB 1.801 43.771 42.059 -0.149 0.000 1.272 168 L HN 0.583 nan 8.230 nan 0.000 0.421 169 D N 3.546 123.938 120.400 -0.014 0.000 2.739 169 D HA 0.352 4.992 4.640 -0.000 0.000 0.335 169 D C -1.019 175.330 176.300 0.082 0.000 1.216 169 D CA -0.311 53.732 54.000 0.073 0.000 0.808 169 D CB 0.509 41.303 40.800 -0.010 0.000 1.121 169 D HN 0.220 nan 8.370 nan 0.000 0.499 170 L N -2.721 118.555 121.223 0.088 0.000 2.279 170 L HA 0.736 5.076 4.340 -0.000 0.000 0.262 170 L C -1.983 174.974 176.870 0.145 0.000 1.019 170 L CA -2.329 52.576 54.840 0.107 0.000 0.823 170 L CB -0.156 41.948 42.059 0.076 0.000 1.358 170 L HN -0.360 nan 8.230 nan 0.000 0.432 171 P HA -0.020 nan 4.420 nan 0.000 0.219 171 P C -0.259 177.121 177.300 0.133 0.000 1.150 171 P CA 1.281 64.467 63.100 0.143 0.000 0.814 171 P CB 0.180 31.965 31.700 0.143 0.000 0.787 172 Q N -0.420 119.498 119.800 0.196 0.000 2.851 172 Q HA 0.191 4.530 4.340 -0.000 0.000 0.331 172 Q C -1.914 174.149 176.000 0.104 0.000 0.979 172 Q CA -1.621 54.224 55.803 0.070 0.000 0.955 172 Q CB 0.895 29.566 28.738 -0.111 0.000 1.298 172 Q HN 0.249 nan 8.270 nan 0.000 0.432 173 P HA -0.226 nan 4.420 nan 0.000 0.223 173 P C 1.057 178.446 177.300 0.147 0.000 1.151 173 P CA 1.151 64.362 63.100 0.185 0.000 0.787 173 P CB 0.328 32.123 31.700 0.158 0.000 0.788 174 E N 1.492 121.706 120.200 0.023 0.000 2.204 174 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 174 E C 1.585 178.083 176.600 -0.170 0.000 0.990 174 E CA 0.994 57.340 56.400 -0.090 0.000 0.821 174 E CB -0.848 28.800 29.700 -0.087 0.000 0.750 174 E HN 0.281 nan 8.360 nan 0.000 0.477 175 R N 0.652 121.046 120.500 -0.176 0.000 2.339 175 R HA 0.072 4.411 4.340 -0.000 0.000 0.199 175 R C 1.434 177.676 176.300 -0.096 0.000 1.018 175 R CA 0.505 56.458 56.100 -0.245 0.000 1.036 175 R CB 0.211 30.171 30.300 -0.567 0.000 0.899 175 R HN 0.084 nan 8.270 nan 0.000 0.473 176 V N -1.245 118.662 119.914 -0.012 0.000 3.605 176 V HA 0.004 4.124 4.120 -0.000 0.000 0.284 176 V C 1.858 177.874 176.094 -0.130 0.000 1.386 176 V CA 0.222 62.565 62.300 0.072 0.000 1.053 176 V CB 0.834 32.806 31.823 0.248 0.000 0.857 176 V HN -0.003 nan 8.190 nan 0.000 0.436 177 V N 0.746 120.428 119.914 -0.387 0.000 2.287 177 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 177 V C 2.471 178.160 176.094 -0.675 0.000 1.053 177 V CA 2.743 64.615 62.300 -0.715 0.000 1.027 177 V CB -0.378 30.915 31.823 -0.884 0.000 0.646 177 V HN 0.652 nan 8.190 nan 0.000 0.447 178 E N -0.881 118.813 120.200 -0.844 0.000 2.031 178 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 178 E C 2.308 178.726 176.600 -0.304 0.000 0.994 178 E CA 1.430 57.402 56.400 -0.714 0.000 0.800 178 E CB -0.097 29.259 29.700 -0.573 0.000 0.752 178 E HN 0.711 nan 8.360 nan 0.000 0.447 179 H N -0.251 118.739 119.070 -0.134 0.000 2.352 179 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 179 H C 1.969 177.290 175.328 -0.013 0.000 1.097 179 H CA 1.385 57.403 56.048 -0.050 0.000 1.311 179 H CB -0.668 29.073 29.762 -0.034 0.000 1.377 179 H HN 0.303 nan 8.280 nan 0.000 0.504 180 A N 1.237 124.126 122.820 0.115 0.000 1.898 180 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 180 A C 2.729 180.431 177.584 0.196 0.000 1.181 180 A CA 1.649 53.802 52.037 0.194 0.000 0.620 180 A CB -0.852 18.357 19.000 0.348 0.000 0.819 180 A HN 0.436 nan 8.150 nan 0.000 0.442 181 A N -0.473 122.422 122.820 0.125 0.000 1.917 181 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 181 A C 2.341 179.941 177.584 0.026 0.000 1.182 181 A CA 2.925 54.953 52.037 -0.015 0.000 0.633 181 A CB -0.791 18.109 19.000 -0.166 0.000 0.819 181 A HN 0.723 nan 8.150 nan 0.000 0.448 182 K N -1.053 119.382 120.400 0.058 0.000 2.314 182 K HA 0.536 4.856 4.320 -0.000 0.000 0.198 182 K C 2.150 178.794 176.600 0.073 0.000 1.045 182 K CA 1.324 57.658 56.287 0.078 0.000 0.988 182 K CB -0.907 31.649 32.500 0.094 0.000 0.783 182 K HN 0.809 nan 8.250 nan 0.000 0.484 183 A N 0.323 123.191 122.820 0.079 0.000 1.975 183 A HA 0.336 4.655 4.320 -0.000 0.000 0.215 183 A C 1.161 178.783 177.584 0.062 0.000 1.170 183 A CA 0.114 52.192 52.037 0.068 0.000 0.656 183 A CB -0.077 18.954 19.000 0.053 0.000 0.821 183 A HN 0.413 nan 8.150 nan 0.000 0.449 184 L N 1.085 122.351 121.223 0.073 0.000 2.380 184 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 184 L C 0.360 177.251 176.870 0.036 0.000 1.138 184 L CA -0.424 54.455 54.840 0.064 0.000 0.832 184 L CB 0.803 42.932 42.059 0.115 0.000 1.124 184 L HN 0.232 nan 8.230 nan 0.000 0.454 185 K N 3.455 123.871 120.400 0.028 0.000 2.455 185 K HA 0.054 4.374 4.320 -0.000 0.000 0.269 185 K C -2.220 174.376 176.600 -0.006 0.000 0.972 185 K CA -1.272 55.025 56.287 0.017 0.000 0.938 185 K CB -0.040 32.468 32.500 0.014 0.000 0.931 185 K HN 0.281 nan 8.250 nan 0.000 0.507 186 P HA -0.049 nan 4.420 nan 0.000 0.264 186 P C 0.401 177.682 177.300 -0.031 0.000 1.193 186 P CA 0.770 63.850 63.100 -0.033 0.000 0.763 186 P CB 0.546 32.229 31.700 -0.028 0.000 0.810 187 G N 1.867 110.632 108.800 -0.058 0.000 2.176 187 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.253 187 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.253 187 G C 0.574 175.421 174.900 -0.088 0.000 0.979 187 G CA -0.204 44.852 45.100 -0.072 0.000 0.641 187 G HN 0.889 nan 8.290 nan 0.000 0.530 188 G N -0.438 108.330 108.800 -0.053 0.000 2.444 188 G HA2 0.547 4.507 3.960 -0.000 0.000 0.268 188 G HA3 0.547 4.507 3.960 -0.000 0.000 0.268 188 G C -0.458 174.494 174.900 0.087 0.000 1.203 188 G CA -0.629 44.471 45.100 0.001 0.000 0.835 188 G HN 0.241 nan 8.290 nan 0.000 0.543 189 F N 0.747 120.884 119.950 0.312 0.000 2.410 189 F HA 0.346 4.873 4.527 -0.000 0.000 0.349 189 F C 0.195 176.218 175.800 0.371 0.000 1.117 189 F CA -0.570 57.683 58.000 0.422 0.000 1.104 189 F CB 1.548 40.851 39.000 0.504 0.000 1.122 189 F HN 0.414 nan 8.300 nan 0.000 0.483 190 F N 4.971 125.129 119.950 0.347 0.000 2.438 190 F HA 0.571 5.098 4.527 -0.000 0.000 0.356 190 F C -0.836 175.033 175.800 0.115 0.000 1.099 190 F CA -0.531 57.550 58.000 0.136 0.000 1.185 190 F CB 0.434 39.333 39.000 -0.169 0.000 1.115 190 F HN 0.086 nan 8.300 nan 0.000 0.526 191 V N 5.897 125.458 119.914 -0.588 0.000 2.577 191 V HA 0.784 4.904 4.120 -0.000 0.000 0.303 191 V C -0.514 175.137 176.094 -0.739 0.000 1.042 191 V CA -0.697 61.257 62.300 -0.578 0.000 0.872 191 V CB 1.253 32.838 31.823 -0.396 0.000 0.998 191 V HN 1.027 nan 8.190 nan 0.000 0.423 192 A N 4.023 126.494 122.820 -0.580 0.000 2.365 192 A HA 0.844 5.164 4.320 -0.000 0.000 0.318 192 A C -1.687 175.803 177.584 -0.156 0.000 1.091 192 A CA -0.598 51.232 52.037 -0.344 0.000 0.763 192 A CB 1.448 20.310 19.000 -0.230 0.000 1.248 192 A HN 0.986 nan 8.150 nan 0.000 0.442 193 Y N 1.927 122.113 120.300 -0.189 0.000 2.328 193 Y HA 0.572 5.122 4.550 -0.000 0.000 0.337 193 Y C -0.028 175.846 175.900 -0.044 0.000 0.966 193 Y CA -0.052 57.972 58.100 -0.126 0.000 1.136 193 Y CB 1.758 40.132 38.460 -0.143 0.000 1.170 193 Y HN 0.729 nan 8.280 nan 0.000 0.470 194 T N 4.843 119.160 114.554 -0.394 0.000 2.965 194 T HA 0.330 4.679 4.350 -0.000 0.000 0.306 194 T C -2.637 171.922 174.700 -0.235 0.000 0.991 194 T CA -2.191 59.782 62.100 -0.212 0.000 1.001 194 T CB 1.870 70.724 68.868 -0.025 0.000 0.984 194 T HN 0.359 nan 8.240 nan 0.000 0.446 195 P HA 0.051 nan 4.420 nan 0.000 0.218 195 P C 0.086 177.481 177.300 0.159 0.000 1.148 195 P CA 0.368 63.440 63.100 -0.047 0.000 0.822 195 P CB 0.040 31.744 31.700 0.007 0.000 0.784 196 C N -1.367 118.018 119.300 0.142 0.000 2.391 196 C HA 0.341 4.800 4.460 -0.000 0.000 0.339 196 C C 2.223 177.300 174.990 0.145 0.000 1.205 196 C CA -0.284 58.819 59.018 0.143 0.000 1.937 196 C CB 0.866 28.643 27.740 0.061 0.000 2.341 196 C HN 0.152 nan 8.230 nan 0.000 0.516 197 S N 1.995 117.745 115.700 0.083 0.000 2.374 197 S HA -0.196 4.273 4.470 -0.000 0.000 0.227 197 S C 1.588 176.136 174.600 -0.086 0.000 1.037 197 S CA 2.247 60.377 58.200 -0.117 0.000 1.024 197 S CB -0.461 62.683 63.200 -0.095 0.000 0.861 197 S HN 0.846 nan 8.310 nan 0.000 0.456 198 N N 1.246 119.928 118.700 -0.029 0.000 2.069 198 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 198 N C 1.907 177.408 175.510 -0.015 0.000 1.031 198 N CA 1.395 54.433 53.050 -0.020 0.000 0.852 198 N CB -0.237 38.248 38.487 -0.004 0.000 1.018 198 N HN 0.497 nan 8.380 nan 0.000 0.423 199 Q N 0.169 119.968 119.800 -0.001 0.000 2.084 199 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 199 Q C 2.094 178.092 176.000 -0.003 0.000 0.978 199 Q CA 1.183 56.990 55.803 0.008 0.000 0.844 199 Q CB -0.088 28.665 28.738 0.026 0.000 0.898 199 Q HN 0.238 nan 8.270 nan 0.000 0.426 200 V N 0.922 120.812 119.914 -0.039 0.000 2.332 200 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 200 V C 2.203 178.283 176.094 -0.023 0.000 1.055 200 V CA 1.883 64.145 62.300 -0.063 0.000 1.038 200 V CB -0.537 31.156 31.823 -0.217 0.000 0.651 200 V HN 0.398 nan 8.190 nan 0.000 0.450 201 M N -0.672 118.903 119.600 -0.041 0.000 2.108 201 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 201 M C 2.447 178.767 176.300 0.033 0.000 1.066 201 M CA 2.006 57.302 55.300 -0.007 0.000 1.107 201 M CB -0.444 32.140 32.600 -0.026 0.000 1.356 201 M HN 0.185 nan 8.290 nan 0.000 0.406 202 R N -0.220 120.288 120.500 0.014 0.000 2.090 202 R HA -0.089 4.250 4.340 -0.000 0.000 0.228 202 R C 2.104 178.409 176.300 0.009 0.000 1.110 202 R CA 1.019 57.123 56.100 0.008 0.000 0.973 202 R CB -0.487 29.810 30.300 -0.006 0.000 0.869 202 R HN 0.247 nan 8.270 nan 0.000 0.440 203 L N 0.141 121.379 121.223 0.024 0.000 2.156 203 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 203 L C 2.158 179.047 176.870 0.030 0.000 1.095 203 L CA 1.780 56.634 54.840 0.024 0.000 0.770 203 L CB -0.509 41.587 42.059 0.062 0.000 0.914 203 L HN 0.238 nan 8.230 nan 0.000 0.439 204 H N -0.609 118.449 119.070 -0.021 0.000 2.395 204 H HA -0.132 4.423 4.556 -0.000 0.000 0.299 204 H C 1.986 177.311 175.328 -0.004 0.000 1.070 204 H CA 1.506 57.548 56.048 -0.011 0.000 1.356 204 H CB 0.390 30.145 29.762 -0.011 0.000 1.401 204 H HN 0.535 nan 8.280 nan 0.000 0.524 205 E N 0.714 120.933 120.200 0.032 0.000 2.049 205 E HA -0.228 4.121 4.350 -0.000 0.000 0.198 205 E C 2.193 178.770 176.600 -0.039 0.000 1.007 205 E CA 1.463 57.861 56.400 -0.004 0.000 0.809 205 E CB 0.114 29.823 29.700 0.016 0.000 0.749 205 E HN 0.145 nan 8.360 nan 0.000 0.450 206 K N 0.385 120.759 120.400 -0.042 0.000 2.097 206 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 206 K C 2.074 178.666 176.600 -0.013 0.000 1.049 206 K CA 0.860 57.129 56.287 -0.029 0.000 0.933 206 K CB -0.156 32.274 32.500 -0.116 0.000 0.717 206 K HN 0.145 nan 8.250 nan 0.000 0.442 207 L N -0.157 120.991 121.223 -0.127 0.000 2.217 207 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 207 L C 2.327 179.171 176.870 -0.044 0.000 1.107 207 L CA 0.846 55.610 54.840 -0.128 0.000 0.783 207 L CB -0.196 41.725 42.059 -0.230 0.000 0.919 207 L HN 0.123 nan 8.230 nan 0.000 0.442 208 R N -0.121 120.292 120.500 -0.145 0.000 2.066 208 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 208 R C 2.158 178.464 176.300 0.010 0.000 1.131 208 R CA 1.203 57.242 56.100 -0.102 0.000 0.955 208 R CB -0.255 29.956 30.300 -0.148 0.000 0.851 208 R HN 0.319 nan 8.270 nan 0.000 0.432 209 E N -0.098 120.125 120.200 0.038 0.000 2.219 209 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 209 E C -0.100 176.481 176.600 -0.031 0.000 0.998 209 E CA 0.987 57.400 56.400 0.022 0.000 0.818 209 E CB 0.165 29.909 29.700 0.073 0.000 0.741 209 E HN 0.183 nan 8.360 nan 0.000 0.477 210 F N -0.800 119.167 119.950 0.028 0.000 2.928 210 F HA 0.238 4.765 4.527 -0.000 0.000 0.337 210 F C 1.497 177.470 175.800 0.288 0.000 1.259 210 F CA 0.126 58.224 58.000 0.163 0.000 1.267 210 F CB 0.489 39.498 39.000 0.014 0.000 0.986 210 F HN -0.121 nan 8.300 nan 0.000 0.507 211 K N -0.713 119.841 120.400 0.257 0.000 2.147 211 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 211 K C 1.340 178.018 176.600 0.131 0.000 1.049 211 K CA 1.889 58.282 56.287 0.176 0.000 0.936 211 K CB -0.653 31.894 32.500 0.078 0.000 0.722 211 K HN 0.194 nan 8.250 nan 0.000 0.446 212 D N -1.238 119.214 120.400 0.087 0.000 2.378 212 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 212 D C 0.654 176.766 176.300 -0.314 0.000 1.012 212 D CA 0.671 54.590 54.000 -0.134 0.000 0.905 212 D CB 0.002 40.648 40.800 -0.257 0.000 0.895 212 D HN 0.749 nan 8.370 nan 0.000 0.532 213 Y N -1.723 118.534 120.300 -0.072 0.000 2.467 213 Y HA 0.251 4.800 4.550 -0.000 0.000 0.259 213 Y C 0.343 175.877 175.900 -0.609 0.000 1.084 213 Y CA -0.268 57.643 58.100 -0.314 0.000 1.275 213 Y CB 0.681 38.977 38.460 -0.273 0.000 1.208 213 Y HN -0.227 nan 8.280 nan 0.000 0.511 214 F N -0.225 119.818 119.950 0.155 0.000 2.576 214 F HA 0.469 4.996 4.527 -0.000 0.000 0.313 214 F C 0.004 175.830 175.800 0.044 0.000 1.078 214 F CA -1.383 56.660 58.000 0.073 0.000 0.921 214 F CB 1.409 40.442 39.000 0.054 0.000 1.232 214 F HN -0.299 nan 8.300 nan 0.000 0.459 215 M N 1.853 121.586 119.600 0.222 0.000 2.184 215 M HA 0.250 4.730 4.480 -0.000 0.000 0.296 215 M C 0.622 177.025 176.300 0.171 0.000 1.165 215 M CA -0.132 55.254 55.300 0.143 0.000 1.175 215 M CB 0.223 32.880 32.600 0.095 0.000 1.392 215 M HN 0.692 nan 8.290 nan 0.000 0.457 216 K N 2.260 122.740 120.400 0.133 0.000 2.472 216 K HA 0.195 4.515 4.320 -0.000 0.000 0.280 216 K C -2.531 174.174 176.600 0.175 0.000 1.028 216 K CA -1.037 55.334 56.287 0.140 0.000 1.045 216 K CB -1.582 30.989 32.500 0.118 0.000 0.902 216 K HN 0.440 nan 8.250 nan 0.000 0.478 217 P HA 0.317 nan 4.420 nan 0.000 0.274 217 P C -0.826 176.619 177.300 0.243 0.000 1.237 217 P CA -0.517 62.720 63.100 0.229 0.000 0.793 217 P CB 0.771 32.595 31.700 0.207 0.000 0.977 218 R N 0.377 121.047 120.500 0.284 0.000 2.502 218 R HA 0.444 4.784 4.340 -0.000 0.000 0.300 218 R C -1.244 175.245 176.300 0.315 0.000 0.984 218 R CA -0.335 55.921 56.100 0.261 0.000 0.882 218 R CB 1.140 31.586 30.300 0.243 0.000 1.180 218 R HN 0.376 nan 8.270 nan 0.000 0.444 219 T N 6.505 121.191 114.554 0.220 0.000 2.758 219 T HA 0.380 4.729 4.350 -0.000 0.000 0.285 219 T C 0.313 175.150 174.700 0.228 0.000 0.981 219 T CA -0.559 61.664 62.100 0.206 0.000 0.965 219 T CB 0.573 69.493 68.868 0.087 0.000 0.927 219 T HN 0.606 nan 8.240 nan 0.000 0.448 220 I N 0.745 121.488 120.570 0.288 0.000 3.100 220 I HA 0.714 4.884 4.170 -0.000 0.000 0.312 220 I C -0.380 175.865 176.117 0.214 0.000 1.063 220 I CA -0.986 60.463 61.300 0.249 0.000 1.031 220 I CB 2.002 40.162 38.000 0.267 0.000 1.243 220 I HN 0.471 nan 8.210 nan 0.000 0.483 221 N N 1.781 120.558 118.700 0.128 0.000 2.478 221 N HA 0.397 5.137 4.740 -0.000 0.000 0.291 221 N C -2.164 173.316 175.510 -0.050 0.000 1.090 221 N CA -0.440 52.619 53.050 0.015 0.000 0.911 221 N CB 3.003 41.551 38.487 0.102 0.000 1.546 221 N HN 0.651 nan 8.380 nan 0.000 0.500 222 V N 4.722 124.556 119.914 -0.133 0.000 2.448 222 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 222 V C -1.381 174.581 176.094 -0.220 0.000 1.025 222 V CA -0.394 61.813 62.300 -0.154 0.000 0.859 222 V CB 1.262 32.990 31.823 -0.157 0.000 0.988 222 V HN 0.518 nan 8.190 nan 0.000 0.431 223 L N 6.717 127.782 121.223 -0.264 0.000 2.329 223 L HA 0.681 5.021 4.340 -0.000 0.000 0.279 223 L C -0.268 176.295 176.870 -0.511 0.000 1.014 223 L CA -0.241 54.347 54.840 -0.419 0.000 0.814 223 L CB 2.074 43.807 42.059 -0.544 0.000 1.257 223 L HN 0.486 nan 8.230 nan 0.000 0.424 224 V N 3.736 123.357 119.914 -0.489 0.000 2.444 224 V HA 0.456 4.575 4.120 -0.000 0.000 0.294 224 V C -0.613 175.266 176.094 -0.359 0.000 1.022 224 V CA -0.542 61.536 62.300 -0.369 0.000 0.850 224 V CB 1.364 33.071 31.823 -0.194 0.000 0.992 224 V HN 0.415 nan 8.190 nan 0.000 0.426 225 F N 2.382 122.314 119.950 -0.030 0.000 2.415 225 F HA 0.452 4.979 4.527 0.000 0.000 0.348 225 F C 0.537 176.324 175.800 -0.021 0.000 1.119 225 F CA -0.689 57.297 58.000 -0.025 0.000 1.069 225 F CB 1.244 40.233 39.000 -0.018 0.000 1.124 225 F HN 0.446 nan 8.300 nan 0.000 0.472 226 D N 2.295 122.794 120.400 0.165 0.000 2.304 226 D HA 0.200 4.840 4.640 -0.000 0.000 0.247 226 D C -0.438 175.909 176.300 0.078 0.000 1.089 226 D CA -0.135 53.918 54.000 0.089 0.000 0.910 226 D CB 0.749 41.579 40.800 0.051 0.000 1.199 226 D HN 0.302 nan 8.370 nan 0.000 0.426 227 Q N 1.381 121.211 119.800 0.049 0.000 2.312 227 Q HA 0.319 4.659 4.340 -0.000 0.000 0.263 227 Q C -0.795 175.215 176.000 0.016 0.000 0.995 227 Q CA -0.652 55.167 55.803 0.028 0.000 0.853 227 Q CB 1.866 30.619 28.738 0.025 0.000 1.300 227 Q HN 0.375 nan 8.270 nan 0.000 0.448 228 E N 1.357 121.561 120.200 0.007 0.000 2.152 228 E HA 0.308 4.658 4.350 -0.000 0.000 0.285 228 E C -1.200 175.401 176.600 0.001 0.000 1.043 228 E CA -0.224 56.177 56.400 0.003 0.000 0.839 228 E CB 0.790 30.490 29.700 -0.001 0.000 1.069 228 E HN 0.223 nan 8.360 nan 0.000 0.399 229 V N 5.240 125.155 119.914 0.002 0.000 2.378 229 V HA 0.453 4.572 4.120 -0.000 0.000 0.288 229 V C -0.144 175.950 176.094 -0.000 0.000 1.016 229 V CA -0.801 61.500 62.300 0.001 0.000 0.840 229 V CB 1.353 33.177 31.823 0.002 0.000 0.994 229 V HN 0.578 nan 8.190 nan 0.000 0.431 230 K N 2.191 122.590 120.400 -0.002 0.000 2.443 230 K HA 0.674 4.993 4.320 -0.000 0.000 0.251 230 K C 1.183 177.781 176.600 -0.002 0.000 0.972 230 K CA -0.324 55.962 56.287 -0.002 0.000 0.833 230 K CB 1.957 34.455 32.500 -0.002 0.000 1.317 230 K HN 0.434 nan 8.250 nan 0.000 0.441 231 K N 1.289 121.688 120.400 -0.002 0.000 2.071 231 K HA -0.270 4.050 4.320 -0.000 0.000 0.217 231 K C 1.588 178.186 176.600 -0.002 0.000 1.054 231 K CA 2.300 58.586 56.287 -0.002 0.000 0.937 231 K CB -0.744 31.755 32.500 -0.002 0.000 0.719 231 K HN 0.636 nan 8.250 nan 0.000 0.454 232 E N -0.994 119.205 120.200 -0.003 0.000 2.011 232 E HA 0.022 4.371 4.350 -0.000 0.000 0.191 232 E C 0.873 177.470 176.600 -0.004 0.000 0.980 232 E CA 0.601 56.998 56.400 -0.004 0.000 0.814 232 E CB -0.624 29.074 29.700 -0.004 0.000 0.775 232 E HN 0.558 nan 8.360 nan 0.000 0.454 233 C N 2.432 121.729 119.300 -0.005 0.000 2.325 233 C HA 0.504 4.963 4.460 -0.000 0.000 0.347 233 C C 0.186 175.172 174.990 -0.007 0.000 1.263 233 C CA -0.458 58.556 59.018 -0.007 0.000 1.806 233 C CB -1.023 26.712 27.740 -0.008 0.000 2.405 233 C HN 0.318 nan 8.230 nan 0.000 0.537 234 M N 8.557 128.152 119.600 -0.008 0.000 2.078 234 M HA 0.551 5.031 4.480 -0.000 0.000 0.320 234 M C -0.658 175.633 176.300 -0.014 0.000 0.969 234 M CA -0.185 55.110 55.300 -0.008 0.000 0.929 234 M CB 0.465 33.062 32.600 -0.005 0.000 1.504 234 M HN 0.904 nan 8.290 nan 0.000 0.419 235 R N 3.970 124.461 120.500 -0.016 0.000 2.774 235 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 235 R C -3.252 173.030 176.300 -0.030 0.000 1.000 235 R CA -1.976 54.108 56.100 -0.027 0.000 0.906 235 R CB 0.584 30.867 30.300 -0.029 0.000 1.227 235 R HN 0.294 nan 8.270 nan 0.000 0.468 236 P HA 0.025 nan 4.420 nan 0.000 0.269 236 P C -0.677 176.601 177.300 -0.037 0.000 1.209 236 P CA -0.370 62.696 63.100 -0.057 0.000 0.776 236 P CB 0.549 32.159 31.700 -0.151 0.000 0.876 237 R N 1.021 121.519 120.500 -0.004 0.000 2.698 237 R HA 0.036 4.376 4.340 -0.000 0.000 0.266 237 R C 1.100 177.397 176.300 -0.004 0.000 1.026 237 R CA 0.612 56.715 56.100 0.006 0.000 1.102 237 R CB 0.003 30.320 30.300 0.029 0.000 0.978 237 R HN 0.512 nan 8.270 nan 0.000 0.436 238 T N 0.799 115.350 114.554 -0.005 0.000 2.708 238 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 238 T C 0.519 175.220 174.700 0.002 0.000 1.037 238 T CA 1.406 63.500 62.100 -0.010 0.000 1.146 238 T CB 0.026 68.890 68.868 -0.007 0.000 0.865 238 T HN 0.556 nan 8.240 nan 0.000 0.435 239 T N 1.605 116.169 114.554 0.016 0.000 2.823 239 T HA 0.733 5.083 4.350 -0.000 0.000 0.279 239 T C -0.576 174.154 174.700 0.049 0.000 0.998 239 T CA -0.716 61.401 62.100 0.028 0.000 0.994 239 T CB 1.755 70.634 68.868 0.018 0.000 0.960 239 T HN 0.373 nan 8.240 nan 0.000 0.448 240 A N 2.337 125.199 122.820 0.070 0.000 2.498 240 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 240 A C -0.727 176.871 177.584 0.024 0.000 1.075 240 A CA -0.807 51.275 52.037 0.075 0.000 0.714 240 A CB 1.155 20.271 19.000 0.192 0.000 1.299 240 A HN 0.884 nan 8.150 nan 0.000 0.407 241 L N 2.824 124.028 121.223 -0.033 0.000 2.530 241 L HA 0.165 4.504 4.340 -0.000 0.000 0.273 241 L C 0.264 177.073 176.870 -0.101 0.000 1.141 241 L CA -0.003 54.783 54.840 -0.089 0.000 0.905 241 L CB 0.813 42.765 42.059 -0.178 0.000 1.202 241 L HN 0.592 nan 8.230 nan 0.000 0.473 242 V N 4.831 124.714 119.914 -0.052 0.000 3.125 242 V HA 0.104 4.224 4.120 -0.000 0.000 0.249 242 V C 0.361 176.445 176.094 -0.016 0.000 1.113 242 V CA 0.359 62.645 62.300 -0.024 0.000 1.106 242 V CB -0.157 31.689 31.823 0.038 0.000 0.768 242 V HN 0.717 nan 8.190 nan 0.000 0.468 243 H N -1.020 117.962 119.070 -0.147 0.000 3.026 243 H HA 0.306 4.862 4.556 -0.000 0.000 0.352 243 H C 0.237 175.463 175.328 -0.170 0.000 1.090 243 H CA 0.688 56.624 56.048 -0.187 0.000 1.268 243 H CB 2.522 32.173 29.762 -0.185 0.000 1.816 243 H HN 0.224 nan 8.280 nan 0.000 0.518 244 T N 1.266 115.459 114.554 -0.603 0.000 3.311 244 T HA 0.426 4.776 4.350 -0.000 0.000 0.239 244 T C 0.879 175.316 174.700 -0.438 0.000 0.976 244 T CA 0.374 62.312 62.100 -0.271 0.000 1.283 244 T CB 0.680 69.516 68.868 -0.054 0.000 1.113 244 T HN 0.582 nan 8.240 nan 0.000 0.392 245 G N -0.542 107.801 108.800 -0.762 0.000 2.687 245 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 245 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 245 G C -1.950 172.439 174.900 -0.853 0.000 1.420 245 G CA -1.107 43.422 45.100 -0.951 0.000 0.796 245 G HN 0.326 nan 8.290 nan 0.000 0.485 246 Y N -0.776 119.307 120.300 -0.362 0.000 2.335 246 Y HA 0.658 5.208 4.550 -0.001 0.000 0.323 246 Y C 0.606 176.377 175.900 -0.216 0.000 1.224 246 Y CA -0.335 57.655 58.100 -0.183 0.000 1.241 246 Y CB 1.615 40.038 38.460 -0.062 0.000 1.235 246 Y HN 0.201 nan 8.280 nan 0.000 0.492 247 I N 1.785 122.388 120.570 0.055 0.000 2.418 247 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 247 I C -0.724 175.364 176.117 -0.048 0.000 1.008 247 I CA -0.516 60.746 61.300 -0.063 0.000 1.104 247 I CB 1.834 39.774 38.000 -0.099 0.000 1.264 247 I HN 0.546 nan 8.210 nan 0.000 0.438 248 T N 5.736 120.204 114.554 -0.143 0.000 2.829 248 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 248 T C -0.628 173.965 174.700 -0.179 0.000 0.990 248 T CA -0.266 61.823 62.100 -0.018 0.000 1.028 248 T CB 0.694 69.599 68.868 0.062 0.000 0.951 248 T HN 0.113 nan 8.240 nan 0.000 0.460 249 F N 1.482 121.545 119.950 0.188 0.000 2.495 249 F HA 0.691 5.217 4.527 -0.001 0.000 0.327 249 F C 0.260 176.248 175.800 0.314 0.000 1.103 249 F CA -0.933 57.229 58.000 0.270 0.000 0.949 249 F CB 1.715 40.892 39.000 0.295 0.000 1.142 249 F HN 0.632 nan 8.300 nan 0.000 0.457 250 A N 3.723 126.868 122.820 0.542 0.000 2.414 250 A HA 0.597 4.917 4.320 -0.000 0.000 0.286 250 A C -0.826 176.961 177.584 0.338 0.000 1.073 250 A CA -0.793 51.447 52.037 0.338 0.000 0.727 250 A CB 1.143 20.129 19.000 -0.023 0.000 1.215 250 A HN 0.738 nan 8.150 nan 0.000 0.430 251 R N 1.902 122.487 120.500 0.142 0.000 2.340 251 R HA 0.214 4.554 4.340 -0.000 0.000 0.300 251 R C -0.165 176.228 176.300 0.156 0.000 1.069 251 R CA -0.572 55.413 56.100 -0.192 0.000 0.984 251 R CB 0.768 30.771 30.300 -0.495 0.000 1.003 251 R HN 0.750 nan 8.270 nan 0.000 0.459 252 R N 5.872 126.427 120.500 0.092 0.000 2.370 252 R HA 0.046 4.385 4.340 -0.000 0.000 0.309 252 R C 0.808 177.027 176.300 -0.135 0.000 1.059 252 R CA -0.025 56.016 56.100 -0.097 0.000 0.981 252 R CB -0.209 30.035 30.300 -0.093 0.000 0.972 252 R HN 0.663 nan 8.270 nan 0.000 0.437 253 I N 0.000 120.466 120.570 -0.174 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 253 I CA 0.000 61.230 61.300 -0.116 0.000 1.566 253 I CB 0.000 37.909 38.000 -0.151 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494