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 2c4g_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLVDMENFQK VEKIGEGTYG VVYKARNKLT GEVVALKKIR LDTETEGVPS DATA SEQUENCE TAIREISLLK ELNHPNIVKL LDVIHTENKL YLVFEFLHQD LKKFMDASAL DATA SEQUENCE TGIPLPLIKS YLFQLLQGLA FCHSHRVLHR DLKPQNLLIN TEGAIKLADF DATA SEQUENCE GLARAFGVPV RTYTHEVVTL WYRAPEILLG CKYYSTAVDI WSLGCIFAEM DATA SEQUENCE VTRRALFPGD SEIDQLFRIF RTLGTPDEVV WPGVTSMPDY KPSFPKWARQ DATA SEQUENCE DFSKVVPPLD EDGRSLLSQM LHYDPNKRIS AKAALAHPFF QDVTKPVPHL DATA SEQUENCE R 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.320 177.300 0.034 0.000 1.155 -3 P CA 0.000 63.124 63.100 0.041 0.000 0.800 -3 P CB 0.000 31.732 31.700 0.053 0.000 0.726 -2 L N 0.668 121.904 121.223 0.022 0.000 2.341 -2 L HA 0.074 4.414 4.340 -0.000 0.000 0.214 -2 L C 2.233 179.096 176.870 -0.013 0.000 1.115 -2 L CA 0.448 55.295 54.840 0.012 0.000 0.820 -2 L CB -0.276 41.793 42.059 0.016 0.000 0.944 -2 L HN -0.154 nan 8.230 nan 0.000 0.452 -1 V N -0.197 119.706 119.914 -0.019 0.000 2.548 -1 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 -1 V C 1.718 177.771 176.094 -0.068 0.000 1.055 -1 V CA 1.778 64.054 62.300 -0.040 0.000 1.065 -1 V CB -0.497 31.304 31.823 -0.036 0.000 0.681 -1 V HN 0.380 nan 8.190 nan 0.000 0.462 0 D N -0.299 120.069 120.400 -0.054 0.000 2.123 0 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 0 D C 2.156 178.406 176.300 -0.083 0.000 0.976 0 D CA 0.910 54.859 54.000 -0.085 0.000 0.831 0 D CB -0.190 40.608 40.800 -0.003 0.000 0.974 0 D HN 0.171 nan 8.370 nan 0.000 0.469 1 M N 0.360 119.951 119.600 -0.015 0.000 2.279 1 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 1 M C 1.914 178.202 176.300 -0.020 0.000 1.062 1 M CA 1.054 56.355 55.300 0.002 0.000 1.099 1 M CB -0.615 31.912 32.600 -0.121 0.000 1.394 1 M HN -0.017 nan 8.290 nan 0.000 0.426 2 E N 1.138 121.301 120.200 -0.062 0.000 2.204 2 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 2 E C 1.298 177.832 176.600 -0.110 0.000 0.990 2 E CA 1.084 57.443 56.400 -0.068 0.000 0.821 2 E CB -0.186 29.477 29.700 -0.062 0.000 0.750 2 E HN 0.404 nan 8.360 nan 0.000 0.477 3 N N -0.257 118.316 118.700 -0.213 0.000 2.461 3 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 3 N C -0.743 174.512 175.510 -0.424 0.000 1.134 3 N CA 0.287 53.141 53.050 -0.326 0.000 0.878 3 N CB 0.068 38.302 38.487 -0.422 0.000 0.972 3 N HN 0.065 nan 8.380 nan 0.000 0.456 4 F N 0.678 120.571 119.950 -0.096 0.000 2.443 4 F HA 0.340 4.867 4.527 -0.000 0.000 0.335 4 F C 0.514 176.254 175.800 -0.100 0.000 1.104 4 F CA -1.073 56.867 58.000 -0.101 0.000 1.013 4 F CB 1.511 40.429 39.000 -0.136 0.000 1.136 4 F HN -0.234 nan 8.300 nan 0.000 0.470 5 Q N 3.750 123.633 119.800 0.138 0.000 2.333 5 Q HA 0.340 4.680 4.340 -0.000 0.000 0.268 5 Q C -0.926 175.086 176.000 0.020 0.000 1.007 5 Q CA -0.646 55.181 55.803 0.040 0.000 0.810 5 Q CB 1.130 29.877 28.738 0.015 0.000 1.264 5 Q HN 0.504 nan 8.270 nan 0.000 0.452 6 K N 2.019 122.399 120.400 -0.033 0.000 2.319 6 K HA 0.163 4.483 4.320 -0.000 0.000 0.265 6 K C -0.073 176.526 176.600 -0.002 0.000 1.000 6 K CA -0.105 56.147 56.287 -0.058 0.000 0.943 6 K CB 0.993 33.402 32.500 -0.152 0.000 0.950 6 K HN 0.485 nan 8.250 nan 0.000 0.485 7 V N 0.537 120.470 119.914 0.032 0.000 3.103 7 V HA 0.004 4.124 4.120 -0.000 0.000 0.229 7 V C -0.514 175.614 176.094 0.057 0.000 1.304 7 V CA 0.500 62.814 62.300 0.022 0.000 1.298 7 V CB 0.373 32.178 31.823 -0.029 0.000 1.093 7 V HN 1.005 nan 8.190 nan 0.000 0.489 8 E N -0.059 120.206 120.200 0.109 0.000 2.537 8 E HA 0.205 4.555 4.350 -0.000 0.000 0.301 8 E C -0.947 175.734 176.600 0.135 0.000 0.990 8 E CA -0.706 55.762 56.400 0.113 0.000 0.828 8 E CB 1.189 30.928 29.700 0.064 0.000 1.243 8 E HN 0.096 nan 8.360 nan 0.000 0.414 9 K N 4.324 124.777 120.400 0.088 0.000 2.021 9 K HA 0.112 4.432 4.320 -0.000 0.000 0.238 9 K C 0.866 177.410 176.600 -0.094 0.000 1.149 9 K CA 0.017 56.236 56.287 -0.113 0.000 1.105 9 K CB -0.328 32.060 32.500 -0.187 0.000 1.246 9 K HN 0.592 nan 8.250 nan 0.000 0.307 10 I N 1.345 121.892 120.570 -0.039 0.000 2.147 10 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 10 I C 1.396 177.475 176.117 -0.064 0.000 1.059 10 I CA 1.802 63.097 61.300 -0.008 0.000 1.320 10 I CB -0.244 37.770 38.000 0.023 0.000 1.021 10 I HN 0.809 nan 8.210 nan 0.000 0.415 11 G N -1.019 107.706 108.800 -0.124 0.000 2.428 11 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 11 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 11 G C -1.216 173.587 174.900 -0.161 0.000 1.260 11 G CA 0.133 45.158 45.100 -0.125 0.000 0.853 11 G HN 0.347 nan 8.290 nan 0.000 0.480 12 E N -3.182 116.942 120.200 -0.126 0.000 1.436 12 E HA 0.619 4.969 4.350 -0.000 0.000 0.165 12 E C 0.327 176.891 176.600 -0.061 0.000 1.982 12 E CA -0.043 56.293 56.400 -0.106 0.000 1.184 12 E CB 0.608 30.241 29.700 -0.112 0.000 1.515 12 E HN 2.303 nan 8.360 nan 0.000 0.712 13 G N -0.632 108.157 108.800 -0.018 0.000 2.295 13 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.155 13 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.155 13 G C 0.357 175.298 174.900 0.068 0.000 1.307 13 G CA 0.275 45.390 45.100 0.025 0.000 1.140 13 G HN 0.465 nan 8.290 nan 0.000 0.470 14 T N 0.174 114.811 114.554 0.139 0.000 2.852 14 T HA 0.120 4.470 4.350 -0.000 0.000 0.256 14 T C 2.000 176.760 174.700 0.099 0.000 1.038 14 T CA 2.102 64.258 62.100 0.093 0.000 1.141 14 T CB -0.335 68.569 68.868 0.060 0.000 0.869 14 T HN 0.359 nan 8.240 nan 0.000 0.439 15 Y N 1.813 122.096 120.300 -0.028 0.000 2.014 15 Y HA 0.033 4.583 4.550 -0.000 0.000 0.272 15 Y C 2.122 178.005 175.900 -0.029 0.000 1.164 15 Y CA 1.295 59.381 58.100 -0.023 0.000 1.114 15 Y CB -0.878 37.572 38.460 -0.017 0.000 0.961 15 Y HN 0.422 nan 8.280 nan 0.000 0.489 16 G N -2.378 106.517 108.800 0.158 0.000 2.825 16 G HA2 0.414 4.374 3.960 -0.000 0.000 0.100 16 G HA3 0.414 4.374 3.960 -0.000 0.000 0.100 16 G C -1.511 173.402 174.900 0.022 0.000 1.195 16 G CA -0.015 45.122 45.100 0.062 0.000 1.317 16 G HN 0.013 nan 8.290 nan 0.000 0.632 17 V N -0.054 119.864 119.914 0.006 0.000 3.007 17 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 17 V C -0.765 175.270 176.094 -0.099 0.000 1.120 17 V CA -0.727 61.505 62.300 -0.114 0.000 0.980 17 V CB 2.030 33.739 31.823 -0.190 0.000 1.033 17 V HN 0.717 nan 8.190 nan 0.000 0.429 18 V N 2.929 122.710 119.914 -0.223 0.000 2.385 18 V HA 0.450 4.570 4.120 -0.000 0.000 0.277 18 V C -1.107 174.912 176.094 -0.125 0.000 1.012 18 V CA -0.572 61.675 62.300 -0.088 0.000 0.832 18 V CB 0.658 32.428 31.823 -0.088 0.000 1.028 18 V HN 0.745 nan 8.190 nan 0.000 0.436 19 Y N 1.811 122.139 120.300 0.048 0.000 2.374 19 Y HA 0.500 5.050 4.550 -0.000 0.000 0.322 19 Y C 0.593 176.521 175.900 0.046 0.000 1.275 19 Y CA -0.852 57.272 58.100 0.041 0.000 1.307 19 Y CB 0.965 39.443 38.460 0.030 0.000 1.282 19 Y HN 0.378 nan 8.280 nan 0.000 0.509 20 K N 1.468 121.991 120.400 0.204 0.000 2.211 20 K HA 0.769 5.089 4.320 -0.000 0.000 0.275 20 K C -1.200 175.412 176.600 0.021 0.000 1.024 20 K CA -0.334 55.997 56.287 0.073 0.000 0.887 20 K CB 0.574 33.054 32.500 -0.033 0.000 1.084 20 K HN 0.844 nan 8.250 nan 0.000 0.463 21 A N 4.135 126.938 122.820 -0.028 0.000 2.479 21 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 21 A C -1.304 176.287 177.584 0.011 0.000 1.121 21 A CA -0.898 51.129 52.037 -0.016 0.000 0.743 21 A CB 1.527 20.486 19.000 -0.068 0.000 1.323 21 A HN 0.812 nan 8.150 nan 0.000 0.415 22 R N 1.027 121.576 120.500 0.081 0.000 2.599 22 R HA 0.299 4.639 4.340 -0.000 0.000 0.295 22 R C -1.115 175.286 176.300 0.169 0.000 0.963 22 R CA -0.693 55.456 56.100 0.082 0.000 0.883 22 R CB 1.162 31.467 30.300 0.009 0.000 1.171 22 R HN 0.829 nan 8.270 nan 0.000 0.450 23 N N 3.149 121.921 118.700 0.121 0.000 2.442 23 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 23 N C 0.107 175.568 175.510 -0.081 0.000 1.138 23 N CA 0.325 53.346 53.050 -0.048 0.000 0.956 23 N CB 1.189 39.638 38.487 -0.063 0.000 1.067 23 N HN 0.602 nan 8.380 nan 0.000 0.474 24 K N 3.095 123.417 120.400 -0.129 0.000 2.211 24 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 24 K C 1.460 178.007 176.600 -0.089 0.000 1.050 24 K CA 1.005 57.237 56.287 -0.091 0.000 0.945 24 K CB 0.303 32.746 32.500 -0.095 0.000 0.732 24 K HN 0.534 nan 8.250 nan 0.000 0.451 25 L N 0.032 121.184 121.223 -0.118 0.000 2.168 25 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 25 L C 2.455 179.283 176.870 -0.069 0.000 1.078 25 L CA 1.247 56.031 54.840 -0.092 0.000 0.780 25 L CB -0.343 41.651 42.059 -0.109 0.000 0.939 25 L HN 0.284 nan 8.230 nan 0.000 0.451 26 T N -4.609 109.903 114.554 -0.070 0.000 3.014 26 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 26 T C 1.508 176.193 174.700 -0.025 0.000 1.060 26 T CA 0.598 62.672 62.100 -0.042 0.000 1.040 26 T CB 0.845 69.691 68.868 -0.037 0.000 0.971 26 T HN 0.413 nan 8.240 nan 0.000 0.497 27 G N 1.571 110.355 108.800 -0.027 0.000 2.225 27 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 27 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 27 G C -0.077 174.823 174.900 0.001 0.000 0.988 27 G CA 0.281 45.373 45.100 -0.014 0.000 0.625 27 G HN 0.914 nan 8.290 nan 0.000 0.527 28 E N 0.694 120.902 120.200 0.013 0.000 2.465 28 E HA 0.322 4.672 4.350 -0.000 0.000 0.260 28 E C 0.205 176.837 176.600 0.053 0.000 0.980 28 E CA -0.168 56.255 56.400 0.038 0.000 0.927 28 E CB 0.509 30.242 29.700 0.055 0.000 0.934 28 E HN 0.197 nan 8.360 nan 0.000 0.459 29 V N 6.124 126.052 119.914 0.025 0.000 2.439 29 V HA 0.307 4.427 4.120 -0.000 0.000 0.282 29 V C 0.267 176.389 176.094 0.046 0.000 1.039 29 V CA -0.338 61.940 62.300 -0.037 0.000 0.913 29 V CB 0.978 32.686 31.823 -0.193 0.000 0.983 29 V HN 0.586 nan 8.190 nan 0.000 0.460 30 V N 2.141 122.088 119.914 0.056 0.000 3.141 30 V HA 1.021 5.141 4.120 -0.000 0.000 0.312 30 V C -0.167 176.030 176.094 0.171 0.000 1.157 30 V CA -1.067 61.317 62.300 0.141 0.000 1.041 30 V CB 2.111 33.990 31.823 0.094 0.000 1.071 30 V HN 0.992 nan 8.190 nan 0.000 0.441 31 A N 2.328 125.296 122.820 0.247 0.000 2.256 31 A HA 0.777 5.097 4.320 -0.000 0.000 0.317 31 A C -0.634 177.079 177.584 0.214 0.000 1.318 31 A CA -0.482 51.711 52.037 0.260 0.000 0.894 31 A CB 0.260 19.392 19.000 0.220 0.000 1.165 31 A HN 0.940 nan 8.150 nan 0.000 0.525 32 L N 2.641 123.952 121.223 0.147 0.000 2.257 32 L HA 0.380 4.720 4.340 -0.000 0.000 0.290 32 L C 0.281 177.310 176.870 0.266 0.000 1.044 32 L CA -0.446 54.475 54.840 0.135 0.000 0.810 32 L CB 1.376 43.429 42.059 -0.009 0.000 1.193 32 L HN 0.760 nan 8.230 nan 0.000 0.425 33 K N 5.397 125.972 120.400 0.292 0.000 2.299 33 K HA 0.220 4.540 4.320 -0.000 0.000 0.268 33 K C -0.418 176.290 176.600 0.179 0.000 1.075 33 K CA -0.589 55.843 56.287 0.242 0.000 0.936 33 K CB 0.731 33.407 32.500 0.293 0.000 1.228 33 K HN 0.324 nan 8.250 nan 0.000 0.454 34 K N 5.315 125.810 120.400 0.158 0.000 2.234 34 K HA 0.249 4.569 4.320 -0.000 0.000 0.282 34 K C -0.904 175.638 176.600 -0.095 0.000 1.039 34 K CA -0.384 55.851 56.287 -0.086 0.000 0.928 34 K CB 0.602 33.148 32.500 0.077 0.000 1.039 34 K HN 0.592 nan 8.250 nan 0.000 0.470 35 I N 5.244 125.682 120.570 -0.219 0.000 2.410 35 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 35 I C -0.104 175.925 176.117 -0.146 0.000 1.009 35 I CA -0.849 60.379 61.300 -0.120 0.000 1.111 35 I CB 1.690 39.635 38.000 -0.092 0.000 1.262 35 I HN 0.539 nan 8.210 nan 0.000 0.443 36 R N 5.971 126.422 120.500 -0.082 0.000 2.347 36 R HA 0.313 4.653 4.340 -0.000 0.000 0.304 36 R C 0.558 176.828 176.300 -0.050 0.000 1.072 36 R CA -0.211 55.853 56.100 -0.061 0.000 0.980 36 R CB 0.998 31.283 30.300 -0.025 0.000 0.986 36 R HN 0.660 nan 8.270 nan 0.000 0.448 37 L N 2.169 123.368 121.223 -0.040 0.000 2.607 37 L HA 0.046 4.386 4.340 -0.000 0.000 0.228 37 L C 0.437 177.305 176.870 -0.004 0.000 1.123 37 L CA 0.342 55.169 54.840 -0.022 0.000 0.890 37 L CB 0.127 42.186 42.059 -0.000 0.000 1.103 37 L HN 0.583 nan 8.230 nan 0.000 0.468 38 D N -0.988 119.410 120.400 -0.002 0.000 2.349 38 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 38 D C 1.146 177.444 176.300 -0.003 0.000 1.063 38 D CA 0.447 54.449 54.000 0.003 0.000 0.847 38 D CB 0.401 41.206 40.800 0.008 0.000 0.933 38 D HN 0.107 nan 8.370 nan 0.000 0.513 39 T N 1.368 115.916 114.554 -0.010 0.000 3.565 39 T HA 0.045 4.395 4.350 -0.000 0.000 0.248 39 T C 1.162 175.852 174.700 -0.017 0.000 1.033 39 T CA 0.288 62.379 62.100 -0.014 0.000 0.952 39 T CB -0.235 68.621 68.868 -0.020 0.000 1.072 39 T HN 0.515 nan 8.240 nan 0.000 0.609 40 E N -1.362 118.831 120.200 -0.012 0.000 1.249 40 E HA -0.110 4.240 4.350 -0.000 0.000 0.209 40 E C 0.299 176.897 176.600 -0.005 0.000 1.023 40 E CA 0.419 56.812 56.400 -0.012 0.000 0.992 40 E CB -1.169 28.519 29.700 -0.020 0.000 4.746 40 E HN 0.346 nan 8.360 nan 0.000 0.661 41 T N -0.099 114.454 114.554 -0.001 0.000 3.549 41 T HA -0.230 4.120 4.350 -0.000 0.000 0.398 41 T C 0.255 174.959 174.700 0.006 0.000 0.766 41 T CA 1.695 63.799 62.100 0.007 0.000 2.007 41 T CB -1.612 67.260 68.868 0.007 0.000 1.727 41 T HN 0.390 nan 8.240 nan 0.000 0.693 42 E N -0.013 120.190 120.200 0.005 0.000 2.676 42 E HA 0.504 4.854 4.350 -0.000 0.000 0.222 42 E C 1.303 177.910 176.600 0.011 0.000 0.968 42 E CA 0.984 57.386 56.400 0.005 0.000 1.090 42 E CB 0.664 30.363 29.700 -0.003 0.000 1.066 42 E HN 1.268 nan 8.360 nan 0.000 0.496 43 G N -0.418 108.394 108.800 0.020 0.000 2.466 43 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 43 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 43 G C -0.709 174.205 174.900 0.023 0.000 1.237 43 G CA -0.449 44.674 45.100 0.038 0.000 0.954 43 G HN 0.172 nan 8.290 nan 0.000 0.580 44 V N 3.081 123.009 119.914 0.022 0.000 2.498 44 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 44 V C -1.346 174.732 176.094 -0.027 0.000 1.048 44 V CA -0.645 61.642 62.300 -0.022 0.000 0.967 44 V CB 1.089 32.897 31.823 -0.025 0.000 0.988 44 V HN 0.647 nan 8.190 nan 0.000 0.473 45 P HA 0.074 nan 4.420 nan 0.000 0.267 45 P C 0.813 178.090 177.300 -0.038 0.000 1.201 45 P CA 0.254 63.318 63.100 -0.060 0.000 0.775 45 P CB 0.498 32.136 31.700 -0.103 0.000 0.854 46 S N 0.527 116.208 115.700 -0.031 0.000 2.402 46 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 46 S C 1.805 176.408 174.600 0.004 0.000 1.021 46 S CA 1.804 60.002 58.200 -0.004 0.000 0.974 46 S CB -0.926 62.280 63.200 0.011 0.000 0.800 46 S HN 0.745 nan 8.310 nan 0.000 0.484 47 T N 0.744 115.282 114.554 -0.026 0.000 2.867 47 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 47 T C 1.866 176.609 174.700 0.072 0.000 1.057 47 T CA 1.021 63.132 62.100 0.019 0.000 1.136 47 T CB -0.414 68.415 68.868 -0.065 0.000 0.874 47 T HN 0.331 nan 8.240 nan 0.000 0.466 48 A N 1.992 124.831 122.820 0.032 0.000 1.872 48 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 48 A C 2.397 180.003 177.584 0.037 0.000 1.187 48 A CA 1.030 53.096 52.037 0.048 0.000 0.614 48 A CB -0.638 18.359 19.000 -0.004 0.000 0.826 48 A HN 0.439 nan 8.150 nan 0.000 0.442 49 I N 0.043 120.625 120.570 0.021 0.000 2.151 49 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 49 I C 2.611 178.751 176.117 0.038 0.000 1.080 49 I CA 1.700 63.014 61.300 0.024 0.000 1.339 49 I CB -1.228 36.785 38.000 0.022 0.000 1.039 49 I HN 0.379 nan 8.210 nan 0.000 0.409 50 R N 0.199 120.731 120.500 0.054 0.000 2.062 50 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 50 R C 2.211 178.564 176.300 0.090 0.000 1.128 50 R CA 1.141 57.283 56.100 0.070 0.000 0.960 50 R CB -0.303 30.043 30.300 0.077 0.000 0.855 50 R HN 0.416 nan 8.270 nan 0.000 0.432 51 E N 1.132 121.404 120.200 0.120 0.000 2.077 51 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 51 E C 1.904 178.546 176.600 0.070 0.000 0.989 51 E CA 1.174 57.667 56.400 0.155 0.000 0.800 51 E CB 0.006 29.846 29.700 0.233 0.000 0.746 51 E HN 0.244 nan 8.360 nan 0.000 0.452 52 I N 0.905 121.502 120.570 0.045 0.000 2.090 52 I HA -0.292 3.878 4.170 -0.000 0.000 0.236 52 I C 2.731 178.838 176.117 -0.016 0.000 1.064 52 I CA 1.451 62.746 61.300 -0.008 0.000 1.324 52 I CB -0.576 37.416 38.000 -0.013 0.000 1.044 52 I HN 0.215 nan 8.210 nan 0.000 0.399 53 S N 1.365 117.066 115.700 0.003 0.000 2.400 53 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 53 S C 1.940 176.538 174.600 -0.002 0.000 1.025 53 S CA 1.195 59.397 58.200 0.003 0.000 0.993 53 S CB -0.896 62.313 63.200 0.015 0.000 0.808 53 S HN 0.396 nan 8.310 nan 0.000 0.478 54 L N -0.366 120.858 121.223 0.001 0.000 2.162 54 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 54 L C 2.546 179.359 176.870 -0.095 0.000 1.086 54 L CA 0.420 55.255 54.840 -0.009 0.000 0.778 54 L CB -0.498 41.590 42.059 0.048 0.000 0.928 54 L HN 0.260 nan 8.230 nan 0.000 0.446 55 L N 0.965 122.096 121.223 -0.153 0.000 2.056 55 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 55 L C 2.244 179.031 176.870 -0.139 0.000 1.078 55 L CA 1.718 56.406 54.840 -0.254 0.000 0.749 55 L CB -0.601 41.334 42.059 -0.206 0.000 0.901 55 L HN 0.291 nan 8.230 nan 0.000 0.433 56 K N -0.589 119.761 120.400 -0.085 0.000 2.706 56 K HA -0.052 4.268 4.320 -0.000 0.000 0.217 56 K C 0.849 177.438 176.600 -0.019 0.000 1.019 56 K CA 0.662 56.917 56.287 -0.053 0.000 1.181 56 K CB -0.185 32.287 32.500 -0.047 0.000 0.940 56 K HN 0.395 nan 8.250 nan 0.000 0.491 57 E N 0.804 120.998 120.200 -0.011 0.000 2.743 57 E HA 0.175 4.525 4.350 -0.000 0.000 0.222 57 E C -0.797 175.848 176.600 0.075 0.000 0.959 57 E CA -0.112 56.310 56.400 0.036 0.000 1.198 57 E CB 0.621 30.341 29.700 0.033 0.000 1.100 57 E HN 0.306 nan 8.360 nan 0.000 0.518 58 L N 2.143 123.393 121.223 0.046 0.000 2.457 58 L HA 0.389 4.729 4.340 -0.000 0.000 0.252 58 L C -0.583 176.326 176.870 0.067 0.000 1.132 58 L CA -0.320 54.609 54.840 0.149 0.000 0.938 58 L CB 1.096 43.169 42.059 0.024 0.000 1.246 58 L HN 0.036 nan 8.230 nan 0.000 0.476 59 N N 2.564 121.305 118.700 0.069 0.000 2.462 59 N HA 0.226 4.965 4.740 -0.000 0.000 0.242 59 N C -1.129 174.163 175.510 -0.364 0.000 1.010 59 N CA -0.251 52.742 53.050 -0.095 0.000 0.939 59 N CB 0.631 39.098 38.487 -0.032 0.000 1.127 59 N HN 0.484 nan 8.380 nan 0.000 0.509 60 H N 3.387 122.152 119.070 -0.508 0.000 3.046 60 H HA 0.223 4.779 4.556 -0.000 0.000 0.363 60 H C -2.310 172.814 175.328 -0.340 0.000 1.203 60 H CA -1.330 54.322 56.048 -0.659 0.000 1.169 60 H CB 2.458 31.541 29.762 -1.132 0.000 1.851 60 H HN 0.357 nan 8.280 nan 0.000 0.546 61 P HA -0.049 nan 4.420 nan 0.000 0.219 61 P C -0.043 177.209 177.300 -0.081 0.000 1.146 61 P CA 1.317 64.242 63.100 -0.291 0.000 0.808 61 P CB 0.256 31.731 31.700 -0.376 0.000 0.779 62 N N -0.898 117.893 118.700 0.151 0.000 2.376 62 N HA 0.253 4.993 4.740 -0.000 0.000 0.249 62 N C -0.371 175.184 175.510 0.075 0.000 1.140 62 N CA -0.039 53.080 53.050 0.116 0.000 0.870 62 N CB 0.111 38.665 38.487 0.112 0.000 1.124 62 N HN 0.125 nan 8.380 nan 0.000 0.505 63 I N 0.310 120.917 120.570 0.060 0.000 2.512 63 I HA 0.174 4.344 4.170 -0.000 0.000 0.287 63 I C -0.161 175.982 176.117 0.043 0.000 1.069 63 I CA -1.099 60.245 61.300 0.073 0.000 1.056 63 I CB 2.157 40.178 38.000 0.034 0.000 1.229 63 I HN -0.177 nan 8.210 nan 0.000 0.429 64 V N 6.311 126.278 119.914 0.088 0.000 2.953 64 V HA -0.086 4.034 4.120 -0.000 0.000 0.304 64 V C 0.322 176.472 176.094 0.093 0.000 1.138 64 V CA 0.683 63.035 62.300 0.087 0.000 1.266 64 V CB 0.909 32.802 31.823 0.116 0.000 0.923 64 V HN 0.764 nan 8.190 nan 0.000 0.505 65 K N 5.344 125.802 120.400 0.097 0.000 2.240 65 K HA 0.459 4.779 4.320 -0.000 0.000 0.271 65 K C -0.874 175.762 176.600 0.060 0.000 1.018 65 K CA -0.791 55.526 56.287 0.050 0.000 0.874 65 K CB 1.210 33.719 32.500 0.015 0.000 1.098 65 K HN 0.614 nan 8.250 nan 0.000 0.458 66 L N 6.746 127.934 121.223 -0.058 0.000 2.283 66 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 66 L C 0.181 176.952 176.870 -0.164 0.000 1.073 66 L CA 0.261 54.939 54.840 -0.270 0.000 0.822 66 L CB 0.570 42.428 42.059 -0.334 0.000 1.186 66 L HN 0.864 nan 8.230 nan 0.000 0.436 67 L N 2.869 124.009 121.223 -0.139 0.000 2.127 67 L HA 0.235 4.575 4.340 -0.000 0.000 0.203 67 L C 0.387 177.227 176.870 -0.049 0.000 1.080 67 L CA 0.581 55.389 54.840 -0.053 0.000 0.768 67 L CB -0.126 41.938 42.059 0.009 0.000 0.924 67 L HN 0.644 nan 8.230 nan 0.000 0.444 68 D N -2.142 118.210 120.400 -0.080 0.000 2.639 68 D HA 0.446 5.086 4.640 -0.000 0.000 0.271 68 D C -1.539 174.722 176.300 -0.064 0.000 1.254 68 D CA -0.238 53.742 54.000 -0.035 0.000 0.810 68 D CB 2.891 43.719 40.800 0.047 0.000 1.351 68 D HN -0.349 nan 8.370 nan 0.000 0.427 69 V N 1.951 121.860 119.914 -0.009 0.000 2.567 69 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 69 V C -0.651 175.491 176.094 0.079 0.000 1.047 69 V CA -0.577 61.728 62.300 0.008 0.000 0.880 69 V CB 1.501 33.316 31.823 -0.013 0.000 1.009 69 V HN 0.373 nan 8.190 nan 0.000 0.429 70 I N 4.612 125.265 120.570 0.138 0.000 2.355 70 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 70 I C -0.233 176.034 176.117 0.251 0.000 0.999 70 I CA -0.282 61.134 61.300 0.192 0.000 1.163 70 I CB 1.166 39.286 38.000 0.199 0.000 1.316 70 I HN 0.535 nan 8.210 nan 0.000 0.454 71 H N 5.702 124.837 119.070 0.109 0.000 2.661 71 H HA 0.445 5.001 4.556 -0.000 0.000 0.290 71 H C 0.003 175.383 175.328 0.087 0.000 1.082 71 H CA -0.365 55.733 56.048 0.085 0.000 1.234 71 H CB 0.756 30.547 29.762 0.048 0.000 1.387 71 H HN 0.766 nan 8.280 nan 0.000 0.476 72 T N 0.475 115.247 114.554 0.364 0.000 2.920 72 T HA 0.229 4.579 4.350 -0.000 0.000 0.292 72 T C 1.206 176.019 174.700 0.189 0.000 1.093 72 T CA -0.542 61.690 62.100 0.219 0.000 0.944 72 T CB 0.992 69.985 68.868 0.208 0.000 1.605 72 T HN 0.552 nan 8.240 nan 0.000 0.590 73 E N 0.377 120.642 120.200 0.109 0.000 2.216 73 E HA 0.017 4.367 4.350 -0.000 0.000 0.192 73 E C 1.228 177.881 176.600 0.088 0.000 0.988 73 E CA 0.538 56.982 56.400 0.074 0.000 0.834 73 E CB 0.060 29.785 29.700 0.042 0.000 0.772 73 E HN 0.499 nan 8.360 nan 0.000 0.479 74 N N 0.035 118.788 118.700 0.089 0.000 2.166 74 N HA 0.105 4.845 4.740 -0.000 0.000 0.213 74 N C -0.295 175.234 175.510 0.032 0.000 1.222 74 N CA 0.231 53.317 53.050 0.059 0.000 0.900 74 N CB 1.230 39.744 38.487 0.046 0.000 1.055 74 N HN -0.023 nan 8.380 nan 0.000 0.515 75 K N 0.640 121.064 120.400 0.040 0.000 2.443 75 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 75 K C -1.457 175.075 176.600 -0.112 0.000 0.972 75 K CA -0.765 55.467 56.287 -0.093 0.000 0.833 75 K CB 2.802 35.206 32.500 -0.160 0.000 1.317 75 K HN -0.175 nan 8.250 nan 0.000 0.441 76 L N 2.029 123.074 121.223 -0.297 0.000 2.406 76 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 76 L C -1.931 174.753 176.870 -0.309 0.000 0.980 76 L CA -0.332 54.356 54.840 -0.254 0.000 0.831 76 L CB 0.963 42.830 42.059 -0.321 0.000 1.253 76 L HN 0.502 nan 8.230 nan 0.000 0.406 77 Y N 5.299 125.589 120.300 -0.017 0.000 2.341 77 Y HA 0.579 5.129 4.550 -0.000 0.000 0.337 77 Y C -0.396 175.481 175.900 -0.038 0.000 1.014 77 Y CA -0.819 57.277 58.100 -0.008 0.000 1.111 77 Y CB 1.702 40.153 38.460 -0.015 0.000 1.194 77 Y HN 0.305 nan 8.280 nan 0.000 0.462 78 L N 4.906 126.197 121.223 0.114 0.000 2.287 78 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 78 L C -0.782 176.040 176.870 -0.079 0.000 1.022 78 L CA -0.849 53.955 54.840 -0.059 0.000 0.814 78 L CB 1.385 43.456 42.059 0.019 0.000 1.217 78 L HN 0.392 nan 8.230 nan 0.000 0.420 79 V N 4.699 124.480 119.914 -0.221 0.000 2.328 79 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 79 V C -0.118 175.846 176.094 -0.217 0.000 1.021 79 V CA -0.361 61.857 62.300 -0.137 0.000 0.838 79 V CB 0.933 32.707 31.823 -0.081 0.000 0.999 79 V HN 0.382 nan 8.190 nan 0.000 0.447 80 F N 2.238 122.194 119.950 0.010 0.000 2.483 80 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 80 F C 0.868 176.689 175.800 0.035 0.000 1.064 80 F CA -1.144 56.866 58.000 0.016 0.000 0.986 80 F CB 1.119 40.123 39.000 0.008 0.000 1.218 80 F HN 0.596 nan 8.300 nan 0.000 0.484 81 E N 0.858 121.197 120.200 0.232 0.000 2.398 81 E HA 0.154 4.504 4.350 -0.000 0.000 0.263 81 E C -1.204 175.492 176.600 0.160 0.000 1.046 81 E CA -0.400 56.092 56.400 0.154 0.000 0.908 81 E CB 0.703 30.458 29.700 0.091 0.000 0.963 81 E HN 0.478 nan 8.360 nan 0.000 0.431 82 F N 3.128 123.072 119.950 -0.010 0.000 2.404 82 F HA 0.418 4.945 4.527 -0.000 0.000 0.345 82 F C -1.418 174.266 175.800 -0.193 0.000 1.110 82 F CA -0.872 57.080 58.000 -0.081 0.000 1.130 82 F CB 0.637 39.587 39.000 -0.084 0.000 1.129 82 F HN 0.377 nan 8.300 nan 0.000 0.500 83 L N 6.169 126.742 121.223 -1.084 0.000 2.362 83 L HA 0.338 4.678 4.340 -0.000 0.000 0.271 83 L C 0.569 176.653 176.870 -1.310 0.000 1.002 83 L CA -0.489 53.804 54.840 -0.912 0.000 0.818 83 L CB 1.784 43.589 42.059 -0.424 0.000 1.298 83 L HN 0.668 nan 8.230 nan 0.000 0.420 84 H N -0.329 118.424 119.070 -0.528 0.000 2.422 84 H HA -0.016 4.540 4.556 -0.000 0.000 0.298 84 H C 0.298 175.519 175.328 -0.180 0.000 1.098 84 H CA 1.049 56.955 56.048 -0.237 0.000 1.315 84 H CB 0.043 29.804 29.762 -0.001 0.000 1.382 84 H HN 0.523 nan 8.280 nan 0.000 0.523 85 Q N 0.336 120.073 119.800 -0.104 0.000 2.633 85 Q HA 0.158 4.498 4.340 -0.000 0.000 0.289 85 Q C -1.784 174.149 176.000 -0.113 0.000 0.940 85 Q CA -0.891 54.871 55.803 -0.069 0.000 0.785 85 Q CB 1.808 30.561 28.738 0.025 0.000 1.467 85 Q HN 0.318 nan 8.270 nan 0.000 0.401 86 D N 0.681 121.036 120.400 -0.075 0.000 2.277 86 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 86 D C 0.734 177.022 176.300 -0.021 0.000 1.032 86 D CA -0.701 53.245 54.000 -0.091 0.000 0.947 86 D CB 0.959 41.700 40.800 -0.098 0.000 1.159 86 D HN 0.461 nan 8.370 nan 0.000 0.460 87 L N 0.679 121.873 121.223 -0.049 0.000 2.191 87 L HA -0.086 4.253 4.340 -0.000 0.000 0.212 87 L C 2.041 178.981 176.870 0.118 0.000 1.103 87 L CA 1.792 56.660 54.840 0.048 0.000 0.769 87 L CB -0.688 41.352 42.059 -0.031 0.000 0.908 87 L HN 0.664 nan 8.230 nan 0.000 0.438 88 K N -0.425 120.004 120.400 0.048 0.000 2.002 88 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 88 K C 2.134 178.781 176.600 0.078 0.000 1.048 88 K CA 1.669 57.989 56.287 0.056 0.000 0.930 88 K CB -0.085 32.425 32.500 0.017 0.000 0.714 88 K HN 0.262 nan 8.250 nan 0.000 0.438 89 K N -0.270 120.176 120.400 0.076 0.000 2.103 89 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 89 K C 2.046 178.731 176.600 0.141 0.000 1.048 89 K CA 1.443 57.781 56.287 0.086 0.000 0.930 89 K CB -0.265 32.279 32.500 0.074 0.000 0.716 89 K HN 0.147 nan 8.250 nan 0.000 0.444 90 F N 1.749 121.715 119.950 0.027 0.000 2.134 90 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 90 F C 2.050 177.887 175.800 0.061 0.000 1.097 90 F CA 1.411 59.443 58.000 0.054 0.000 1.264 90 F CB -0.164 38.882 39.000 0.076 0.000 1.001 90 F HN -0.077 nan 8.300 nan 0.000 0.479 91 M N -0.189 119.427 119.600 0.028 0.000 2.117 91 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 91 M C 1.820 178.063 176.300 -0.095 0.000 1.065 91 M CA 1.756 57.013 55.300 -0.072 0.000 1.114 91 M CB -0.697 31.928 32.600 0.043 0.000 1.361 91 M HN 0.069 nan 8.290 nan 0.000 0.408 92 D N 0.733 121.113 120.400 -0.033 0.000 2.104 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 92 D C 1.979 178.242 176.300 -0.062 0.000 0.994 92 D CA 1.765 55.748 54.000 -0.028 0.000 0.830 92 D CB -0.213 40.591 40.800 0.006 0.000 0.959 92 D HN 0.348 nan 8.370 nan 0.000 0.452 93 A N 0.392 123.165 122.820 -0.078 0.000 2.019 93 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 93 A C 2.185 179.675 177.584 -0.156 0.000 1.164 93 A CA 1.317 53.303 52.037 -0.085 0.000 0.644 93 A CB -0.179 18.797 19.000 -0.039 0.000 0.805 93 A HN 0.123 nan 8.150 nan 0.000 0.449 94 S N -0.552 114.983 115.700 -0.276 0.000 2.634 94 S HA 0.388 4.858 4.470 -0.000 0.000 0.221 94 S C 1.788 176.291 174.600 -0.161 0.000 0.952 94 S CA 0.343 58.377 58.200 -0.277 0.000 0.930 94 S CB 0.076 62.994 63.200 -0.471 0.000 0.780 94 S HN 0.727 nan 8.310 nan 0.000 0.498 95 A N 1.621 124.372 122.820 -0.115 0.000 1.908 95 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 95 A C 2.013 179.558 177.584 -0.066 0.000 1.181 95 A CA 1.360 53.352 52.037 -0.077 0.000 0.627 95 A CB -0.527 18.442 19.000 -0.052 0.000 0.818 95 A HN 0.477 nan 8.150 nan 0.000 0.445 96 L N 0.042 121.229 121.223 -0.061 0.000 2.023 96 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 96 L C 2.731 179.568 176.870 -0.055 0.000 1.073 96 L CA 2.988 57.798 54.840 -0.050 0.000 0.745 96 L CB -0.917 41.118 42.059 -0.039 0.000 0.900 96 L HN 0.542 nan 8.230 nan 0.000 0.435 97 T N -2.838 111.677 114.554 -0.066 0.000 2.978 97 T HA 0.430 4.780 4.350 -0.000 0.000 0.262 97 T C 1.057 175.713 174.700 -0.073 0.000 1.063 97 T CA 0.356 62.415 62.100 -0.068 0.000 1.140 97 T CB -0.735 68.088 68.868 -0.076 0.000 0.886 97 T HN 0.812 nan 8.240 nan 0.000 0.470 98 G N 1.012 109.759 108.800 -0.088 0.000 2.712 98 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.686 98 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.686 98 G C -0.724 174.124 174.900 -0.087 0.000 1.321 98 G CA -0.629 44.422 45.100 -0.083 0.000 0.813 98 G HN 0.618 nan 8.290 nan 0.000 0.599 99 I N 2.309 122.841 120.570 -0.063 0.000 2.325 99 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 99 I C -1.681 174.442 176.117 0.009 0.000 1.019 99 I CA -1.860 59.429 61.300 -0.019 0.000 1.302 99 I CB 1.500 39.535 38.000 0.059 0.000 1.401 99 I HN 0.221 nan 8.210 nan 0.000 0.485 100 P HA -0.008 nan 4.420 nan 0.000 0.262 100 P C 0.969 178.276 177.300 0.013 0.000 1.182 100 P CA 0.033 63.129 63.100 -0.007 0.000 0.761 100 P CB 0.549 32.236 31.700 -0.022 0.000 0.795 101 L N 4.942 126.179 121.223 0.022 0.000 2.081 101 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 101 L C -0.626 176.263 176.870 0.032 0.000 1.080 101 L CA 2.194 57.070 54.840 0.060 0.000 0.754 101 L CB -1.917 40.179 42.059 0.061 0.000 0.893 101 L HN 0.423 nan 8.230 nan 0.000 0.433 102 P HA -0.176 nan 4.420 nan 0.000 0.218 102 P C 1.735 178.994 177.300 -0.068 0.000 1.149 102 P CA 1.021 64.088 63.100 -0.055 0.000 0.817 102 P CB 0.089 31.753 31.700 -0.060 0.000 0.785 103 L N -1.118 120.052 121.223 -0.088 0.000 2.179 103 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 103 L C 2.050 178.789 176.870 -0.218 0.000 1.096 103 L CA 1.473 56.176 54.840 -0.228 0.000 0.779 103 L CB -0.978 40.940 42.059 -0.235 0.000 0.922 103 L HN -0.127 nan 8.230 nan 0.000 0.443 104 I N -0.350 120.222 120.570 0.004 0.000 2.226 104 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 104 I C 2.506 178.770 176.117 0.245 0.000 1.100 104 I CA 1.538 62.946 61.300 0.180 0.000 1.374 104 I CB -0.336 37.823 38.000 0.264 0.000 1.057 104 I HN 0.308 nan 8.210 nan 0.000 0.413 105 K N 0.499 121.016 120.400 0.196 0.000 2.097 105 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 105 K C 2.325 179.081 176.600 0.260 0.000 1.050 105 K CA 1.671 58.090 56.287 0.220 0.000 0.938 105 K CB -0.068 32.368 32.500 -0.106 0.000 0.718 105 K HN 0.112 nan 8.250 nan 0.000 0.442 106 S N -0.461 115.309 115.700 0.117 0.000 2.368 106 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 106 S C 1.864 176.644 174.600 0.300 0.000 1.030 106 S CA 0.903 59.185 58.200 0.137 0.000 0.999 106 S CB -0.349 62.845 63.200 -0.010 0.000 0.844 106 S HN 0.407 nan 8.310 nan 0.000 0.459 107 Y N 1.069 121.448 120.300 0.131 0.000 2.200 107 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 107 Y C 2.271 178.221 175.900 0.084 0.000 1.137 107 Y CA 0.473 58.627 58.100 0.089 0.000 1.163 107 Y CB -1.221 37.292 38.460 0.087 0.000 0.988 107 Y HN 0.306 nan 8.280 nan 0.000 0.518 108 L N -0.898 120.506 121.223 0.301 0.000 2.056 108 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 108 L C 2.233 179.174 176.870 0.118 0.000 1.078 108 L CA 1.453 56.397 54.840 0.173 0.000 0.749 108 L CB -1.124 40.989 42.059 0.089 0.000 0.901 108 L HN 0.106 nan 8.230 nan 0.000 0.433 109 F N 0.316 120.240 119.950 -0.044 0.000 2.095 109 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 109 F C 2.473 178.124 175.800 -0.248 0.000 1.104 109 F CA 2.080 59.797 58.000 -0.472 0.000 1.232 109 F CB -0.380 38.399 39.000 -0.368 0.000 0.987 109 F HN 0.242 nan 8.300 nan 0.000 0.475 110 Q N -0.058 119.715 119.800 -0.045 0.000 2.079 110 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 110 Q C 2.370 178.285 176.000 -0.141 0.000 0.974 110 Q CA 1.782 57.523 55.803 -0.104 0.000 0.840 110 Q CB -0.327 28.436 28.738 0.041 0.000 0.898 110 Q HN 0.449 nan 8.270 nan 0.000 0.430 111 L N 0.359 121.521 121.223 -0.101 0.000 2.083 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 111 L C 2.261 179.033 176.870 -0.163 0.000 1.083 111 L CA 0.924 55.690 54.840 -0.122 0.000 0.752 111 L CB -0.387 41.616 42.059 -0.093 0.000 0.899 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 L N -0.820 120.287 121.223 -0.193 0.000 2.201 112 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 112 L C 2.656 179.370 176.870 -0.260 0.000 1.105 112 L CA 1.126 55.840 54.840 -0.210 0.000 0.775 112 L CB -0.350 41.570 42.059 -0.231 0.000 0.913 112 L HN 0.374 nan 8.230 nan 0.000 0.440 113 Q N -0.681 118.921 119.800 -0.331 0.000 2.096 113 Q HA -0.083 4.257 4.340 -0.000 0.000 0.197 113 Q C 2.305 178.084 176.000 -0.369 0.000 0.964 113 Q CA 1.276 56.901 55.803 -0.296 0.000 0.838 113 Q CB -0.266 28.314 28.738 -0.264 0.000 0.906 113 Q HN 0.570 nan 8.270 nan 0.000 0.444 114 G N 0.847 109.445 108.800 -0.338 0.000 2.421 114 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 114 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 114 G C 1.358 176.127 174.900 -0.219 0.000 1.143 114 G CA 0.278 45.138 45.100 -0.399 0.000 0.784 114 G HN 0.176 nan 8.290 nan 0.000 0.541 115 L N 1.187 122.281 121.223 -0.215 0.000 2.072 115 L HA 0.303 4.643 4.340 -0.000 0.000 0.205 115 L C 3.010 179.658 176.870 -0.370 0.000 1.079 115 L CA 1.859 56.528 54.840 -0.285 0.000 0.752 115 L CB -0.599 41.294 42.059 -0.277 0.000 0.906 115 L HN 0.200 nan 8.230 nan 0.000 0.436 116 A N -1.219 121.469 122.820 -0.219 0.000 1.972 116 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 116 A C 2.241 179.819 177.584 -0.010 0.000 1.169 116 A CA 1.702 53.682 52.037 -0.095 0.000 0.635 116 A CB -1.069 17.901 19.000 -0.050 0.000 0.810 116 A HN 0.513 nan 8.150 nan 0.000 0.446 117 F N 0.051 119.870 119.950 -0.219 0.000 2.186 117 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 117 F C 2.420 178.176 175.800 -0.073 0.000 1.090 117 F CA 1.446 59.333 58.000 -0.188 0.000 1.307 117 F CB -0.437 38.259 39.000 -0.507 0.000 1.019 117 F HN 0.301 nan 8.300 nan 0.000 0.489 118 C N -0.065 119.256 119.300 0.036 0.000 2.436 118 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 118 C C 2.679 177.825 174.990 0.259 0.000 1.241 118 C CA 1.576 60.672 59.018 0.131 0.000 1.721 118 C CB -1.637 26.228 27.740 0.207 0.000 2.043 118 C HN 0.531 nan 8.230 nan 0.000 0.472 119 H N 0.702 119.889 119.070 0.196 0.000 2.421 119 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 119 H C 2.337 177.772 175.328 0.178 0.000 1.087 119 H CA 1.423 57.647 56.048 0.294 0.000 1.330 119 H CB -0.075 29.831 29.762 0.240 0.000 1.388 119 H HN 0.587 nan 8.280 nan 0.000 0.526 120 S N 0.104 115.922 115.700 0.196 0.000 2.561 120 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 120 S C 0.693 175.211 174.600 -0.136 0.000 0.977 120 S CA 0.557 58.783 58.200 0.043 0.000 0.926 120 S CB -0.080 63.135 63.200 0.024 0.000 0.769 120 S HN 0.462 nan 8.310 nan 0.000 0.533 121 H N 1.638 120.573 119.070 -0.225 0.000 2.475 121 H HA 0.377 4.933 4.556 -0.000 0.000 0.276 121 H C 0.232 175.413 175.328 -0.245 0.000 1.126 121 H CA -0.262 55.627 56.048 -0.266 0.000 1.023 121 H CB 0.112 29.667 29.762 -0.346 0.000 1.669 121 H HN 0.483 nan 8.280 nan 0.000 0.573 122 R N -1.250 119.069 120.500 -0.302 0.000 3.322 122 R HA -0.144 4.196 4.340 -0.000 0.000 0.253 122 R C -1.577 174.476 176.300 -0.413 0.000 0.987 122 R CA 0.508 56.047 56.100 -0.935 0.000 0.666 122 R CB -3.192 26.542 30.300 -0.944 0.000 1.072 122 R HN 0.093 nan 8.270 nan 0.000 0.447 123 V N 1.182 121.246 119.914 0.250 0.000 2.588 123 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 123 V C 0.354 176.830 176.094 0.636 0.000 1.042 123 V CA -0.889 61.667 62.300 0.427 0.000 0.877 123 V CB 1.980 33.993 31.823 0.316 0.000 0.996 123 V HN 0.330 nan 8.190 nan 0.000 0.425 124 L N 3.801 125.301 121.223 0.460 0.000 2.307 124 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 124 L C 1.265 178.247 176.870 0.188 0.000 1.023 124 L CA -0.656 54.343 54.840 0.265 0.000 0.810 124 L CB 1.464 43.535 42.059 0.019 0.000 1.231 124 L HN 0.763 nan 8.230 nan 0.000 0.423 125 H N 4.460 123.588 119.070 0.097 0.000 2.343 125 H HA 0.017 4.573 4.556 -0.000 0.000 0.303 125 H C 0.745 176.009 175.328 -0.107 0.000 1.068 125 H CA 1.450 57.432 56.048 -0.110 0.000 1.359 125 H CB 0.554 30.174 29.762 -0.236 0.000 1.402 125 H HN 0.601 nan 8.280 nan 0.000 0.515 126 R N -0.302 120.270 120.500 0.120 0.000 3.994 126 R HA -0.192 4.148 4.340 -0.000 0.000 0.403 126 R C -0.519 175.852 176.300 0.117 0.000 1.126 126 R CA 1.144 57.276 56.100 0.054 0.000 1.143 126 R CB -1.581 28.629 30.300 -0.150 0.000 1.695 126 R HN 0.349 nan 8.270 nan 0.000 0.555 127 D N 0.096 120.669 120.400 0.288 0.000 2.996 127 D HA 0.195 4.835 4.640 -0.000 0.000 0.343 127 D C -0.591 175.761 176.300 0.087 0.000 1.574 127 D CA -0.199 53.914 54.000 0.188 0.000 0.773 127 D CB 0.358 41.217 40.800 0.097 0.000 1.241 127 D HN 0.107 nan 8.370 nan 0.000 0.469 128 L N 2.260 123.450 121.223 -0.055 0.000 2.485 128 L HA 0.243 4.583 4.340 -0.000 0.000 0.279 128 L C 0.463 177.148 176.870 -0.308 0.000 1.124 128 L CA 0.384 55.033 54.840 -0.318 0.000 0.888 128 L CB -0.040 41.852 42.059 -0.277 0.000 1.217 128 L HN 0.079 nan 8.230 nan 0.000 0.464 129 K N 2.573 122.742 120.400 -0.385 0.000 2.532 129 K HA 0.505 4.825 4.320 -0.000 0.000 0.265 129 K C -2.700 173.658 176.600 -0.404 0.000 0.948 129 K CA -1.790 54.126 56.287 -0.618 0.000 0.842 129 K CB 1.857 34.075 32.500 -0.469 0.000 1.392 129 K HN -0.158 nan 8.250 nan 0.000 0.436 130 P HA -0.342 nan 4.420 nan 0.000 0.219 130 P C 0.910 178.131 177.300 -0.131 0.000 1.158 130 P CA 2.032 65.029 63.100 -0.172 0.000 0.895 130 P CB 0.048 31.710 31.700 -0.063 0.000 0.792 131 Q N -2.125 117.601 119.800 -0.124 0.000 2.369 131 Q HA -0.039 4.301 4.340 -0.000 0.000 0.206 131 Q C 1.037 176.951 176.000 -0.143 0.000 0.963 131 Q CA 0.921 56.658 55.803 -0.110 0.000 0.894 131 Q CB -0.708 27.974 28.738 -0.093 0.000 0.965 131 Q HN 0.256 nan 8.270 nan 0.000 0.475 132 N N 0.514 119.113 118.700 -0.168 0.000 2.336 132 N HA 0.192 4.932 4.740 -0.000 0.000 0.189 132 N C -0.520 174.877 175.510 -0.189 0.000 1.113 132 N CA 0.297 53.245 53.050 -0.170 0.000 0.858 132 N CB 0.475 38.870 38.487 -0.153 0.000 0.970 132 N HN 0.247 nan 8.380 nan 0.000 0.471 133 L N 1.370 122.475 121.223 -0.196 0.000 2.287 133 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 133 L C -0.332 176.416 176.870 -0.203 0.000 1.022 133 L CA -0.515 54.201 54.840 -0.207 0.000 0.814 133 L CB 1.453 43.380 42.059 -0.221 0.000 1.217 133 L HN -0.226 nan 8.230 nan 0.000 0.420 134 L N 5.138 126.238 121.223 -0.206 0.000 2.325 134 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 134 L C -0.160 176.561 176.870 -0.249 0.000 1.023 134 L CA -0.685 54.025 54.840 -0.218 0.000 0.811 134 L CB 1.857 43.788 42.059 -0.213 0.000 1.249 134 L HN 0.550 nan 8.230 nan 0.000 0.431 135 I N -0.379 120.042 120.570 -0.248 0.000 2.740 135 I HA 0.661 4.831 4.170 -0.000 0.000 0.303 135 I C -0.907 175.151 176.117 -0.098 0.000 1.044 135 I CA -0.727 60.424 61.300 -0.249 0.000 1.064 135 I CB 2.149 39.920 38.000 -0.382 0.000 1.249 135 I HN 0.618 nan 8.210 nan 0.000 0.433 136 N N 0.530 119.222 118.700 -0.013 0.000 2.653 136 N HA 0.357 5.097 4.740 -0.000 0.000 0.294 136 N C 0.541 176.031 175.510 -0.033 0.000 1.305 136 N CA -0.202 52.959 53.050 0.185 0.000 0.827 136 N CB 0.698 39.317 38.487 0.220 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.930 110.473 114.554 -0.252 0.000 3.072 137 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 137 T C 0.497 175.136 174.700 -0.100 0.000 1.127 137 T CA 0.928 62.874 62.100 -0.257 0.000 1.107 137 T CB -0.275 68.345 68.868 -0.414 0.000 0.910 137 T HN 0.453 nan 8.240 nan 0.000 0.513 138 E N 0.993 121.171 120.200 -0.036 0.000 2.489 138 E HA 0.357 4.707 4.350 -0.000 0.000 0.193 138 E C 1.546 178.158 176.600 0.020 0.000 1.057 138 E CA 0.414 56.813 56.400 -0.002 0.000 0.866 138 E CB -0.371 29.340 29.700 0.018 0.000 0.916 138 E HN 0.657 nan 8.360 nan 0.000 0.500 139 G N -0.361 108.461 108.800 0.036 0.000 2.132 139 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 139 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 139 G C 0.334 175.350 174.900 0.193 0.000 0.989 139 G CA 0.093 45.249 45.100 0.093 0.000 0.676 139 G HN 0.502 nan 8.290 nan 0.000 0.522 140 A N -0.445 122.447 122.820 0.119 0.000 2.312 140 A HA 0.889 5.209 4.320 -0.000 0.000 0.328 140 A C -0.092 177.481 177.584 -0.018 0.000 1.158 140 A CA -0.279 51.806 52.037 0.080 0.000 0.821 140 A CB 1.305 20.321 19.000 0.027 0.000 1.170 140 A HN 1.351 nan 8.150 nan 0.000 0.490 141 I N 0.526 121.042 120.570 -0.091 0.000 2.647 141 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 141 I C -1.030 174.992 176.117 -0.157 0.000 1.078 141 I CA -0.651 60.487 61.300 -0.270 0.000 1.048 141 I CB 1.879 39.531 38.000 -0.581 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.421 142 K N 7.221 127.528 120.400 -0.156 0.000 2.464 142 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 142 K C -1.427 175.130 176.600 -0.072 0.000 0.933 142 K CA -0.777 55.460 56.287 -0.082 0.000 0.801 142 K CB 2.514 34.986 32.500 -0.047 0.000 1.271 142 K HN 0.501 nan 8.250 nan 0.000 0.430 143 L N 2.370 123.589 121.223 -0.008 0.000 2.410 143 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 143 L C 0.238 177.235 176.870 0.211 0.000 1.152 143 L CA 0.009 54.855 54.840 0.010 0.000 0.855 143 L CB 0.609 42.716 42.059 0.080 0.000 1.129 143 L HN 0.782 nan 8.230 nan 0.000 0.463 144 A N 2.159 125.047 122.820 0.114 0.000 2.504 144 A HA 0.521 4.841 4.320 -0.000 0.000 0.285 144 A C -0.596 177.092 177.584 0.174 0.000 1.261 144 A CA -0.451 51.709 52.037 0.205 0.000 0.741 144 A CB 1.209 20.189 19.000 -0.035 0.000 1.327 144 A HN 0.744 nan 8.150 nan 0.000 0.441 145 D N -1.344 119.126 120.400 0.117 0.000 3.620 145 D HA -0.139 4.501 4.640 -0.000 0.000 0.237 145 D C -0.939 175.355 176.300 -0.010 0.000 1.111 145 D CA 0.601 54.608 54.000 0.012 0.000 1.070 145 D CB -0.752 39.980 40.800 -0.114 0.000 0.891 145 D HN 0.423 nan 8.370 nan 0.000 0.412 146 F N 0.360 120.277 119.950 -0.055 0.000 2.668 146 F HA 0.298 4.825 4.527 -0.000 0.000 0.297 146 F C 2.222 177.980 175.800 -0.070 0.000 1.124 146 F CA 0.244 58.148 58.000 -0.159 0.000 1.353 146 F CB 0.530 39.500 39.000 -0.050 0.000 0.992 146 F HN 0.343 nan 8.300 nan 0.000 0.524 147 G N 0.093 108.969 108.800 0.127 0.000 2.450 147 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 147 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 147 G C 1.407 176.378 174.900 0.119 0.000 1.130 147 G CA 0.670 45.907 45.100 0.227 0.000 0.760 147 G HN 0.410 nan 8.290 nan 0.000 0.557 148 L N 0.537 121.762 121.223 0.005 0.000 2.769 148 L HA 0.420 4.760 4.340 -0.000 0.000 0.240 148 L C 1.370 178.189 176.870 -0.084 0.000 1.163 148 L CA -0.578 54.245 54.840 -0.030 0.000 0.962 148 L CB 0.203 42.236 42.059 -0.044 0.000 1.258 148 L HN 0.187 nan 8.230 nan 0.000 0.513 149 A N 0.832 123.605 122.820 -0.079 0.000 2.407 149 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 149 A C 0.018 177.634 177.584 0.054 0.000 1.082 149 A CA 0.054 52.077 52.037 -0.023 0.000 0.785 149 A CB 0.352 19.442 19.000 0.149 0.000 1.020 149 A HN 0.180 nan 8.150 nan 0.000 0.489 150 R N 0.032 120.581 120.500 0.082 0.000 2.686 150 R HA 0.628 4.968 4.340 -0.000 0.000 0.283 150 R C -0.547 175.873 176.300 0.199 0.000 0.978 150 R CA -0.442 55.722 56.100 0.108 0.000 0.897 150 R CB 1.776 32.109 30.300 0.055 0.000 1.192 150 R HN 0.898 nan 8.270 nan 0.000 0.457 151 A N 2.884 125.799 122.820 0.158 0.000 2.328 151 A HA 0.493 4.813 4.320 -0.000 0.000 0.284 151 A C -0.095 177.601 177.584 0.186 0.000 1.160 151 A CA -0.424 51.691 52.037 0.130 0.000 0.818 151 A CB -0.200 18.827 19.000 0.044 0.000 1.087 151 A HN 0.620 nan 8.150 nan 0.000 0.504 152 F N 1.475 121.442 119.950 0.029 0.000 2.893 152 F HA 0.500 5.027 4.527 -0.000 0.000 0.340 152 F C 1.035 176.833 175.800 -0.003 0.000 1.300 152 F CA -0.770 57.239 58.000 0.014 0.000 1.227 152 F CB -0.230 38.777 39.000 0.012 0.000 1.044 152 F HN 0.450 nan 8.300 nan 0.000 0.512 153 G N 0.337 109.087 108.800 -0.083 0.000 2.471 153 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 153 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 153 G C 0.232 175.126 174.900 -0.010 0.000 1.125 153 G CA 0.719 45.761 45.100 -0.098 0.000 0.775 153 G HN 0.302 nan 8.290 nan 0.000 0.548 154 V N 0.827 120.765 119.914 0.040 0.000 2.656 154 V HA 0.340 4.460 4.120 -0.000 0.000 0.307 154 V C -2.261 173.878 176.094 0.075 0.000 1.051 154 V CA -1.766 60.557 62.300 0.039 0.000 0.893 154 V CB 2.380 34.223 31.823 0.034 0.000 0.999 154 V HN -0.070 nan 8.190 nan 0.000 0.426 155 P HA -0.014 nan 4.420 nan 0.000 0.261 155 P C -0.627 176.735 177.300 0.103 0.000 1.165 155 P CA 0.285 63.341 63.100 -0.073 0.000 0.759 155 P CB 0.251 31.654 31.700 -0.496 0.000 0.772 156 V N 5.225 125.262 119.914 0.204 0.000 2.385 156 V HA 0.214 4.334 4.120 -0.000 0.000 0.269 156 V C 0.973 177.367 176.094 0.499 0.000 1.043 156 V CA -0.387 62.088 62.300 0.292 0.000 0.906 156 V CB 0.627 32.572 31.823 0.204 0.000 0.995 156 V HN 0.483 nan 8.190 nan 0.000 0.467 157 R N 3.162 123.922 120.500 0.433 0.000 2.539 157 R HA 0.245 4.585 4.340 -0.000 0.000 0.275 157 R C -0.061 176.447 176.300 0.347 0.000 1.077 157 R CA -0.417 55.877 56.100 0.324 0.000 1.097 157 R CB 0.666 31.063 30.300 0.161 0.000 1.018 157 R HN 0.735 nan 8.270 nan 0.000 0.483 158 T N 4.404 119.037 114.554 0.132 0.000 2.817 158 T HA 0.032 4.382 4.350 -0.000 0.000 0.295 158 T C -0.859 173.986 174.700 0.242 0.000 0.958 158 T CA 0.276 62.435 62.100 0.099 0.000 1.157 158 T CB 0.104 68.867 68.868 -0.175 0.000 0.898 158 T HN 0.341 nan 8.240 nan 0.000 0.536 159 Y N 2.191 122.614 120.300 0.206 0.000 2.376 159 Y HA 0.349 4.899 4.550 -0.000 0.000 0.340 159 Y C 1.152 177.079 175.900 0.044 0.000 0.965 159 Y CA -1.600 56.557 58.100 0.097 0.000 1.078 159 Y CB 1.484 40.016 38.460 0.120 0.000 1.193 159 Y HN 0.620 nan 8.280 nan 0.000 0.452 160 T N 3.490 118.115 114.554 0.119 0.000 2.821 160 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 160 T C 0.977 175.367 174.700 -0.517 0.000 1.046 160 T CA 1.767 63.715 62.100 -0.254 0.000 1.139 160 T CB -0.137 68.540 68.868 -0.320 0.000 0.871 160 T HN 0.627 nan 8.240 nan 0.000 0.454 161 H N 0.876 119.480 119.070 -0.776 0.000 2.539 161 H HA 0.318 4.874 4.556 -0.000 0.000 0.269 161 H C 0.373 175.304 175.328 -0.661 0.000 0.980 161 H CA 0.276 55.950 56.048 -0.624 0.000 1.152 161 H CB 0.352 29.898 29.762 -0.360 0.000 1.407 161 H HN 0.466 nan 8.280 nan 0.000 0.564 162 E N 1.440 121.216 120.200 -0.708 0.000 3.374 162 E HA 0.299 4.649 4.350 -0.000 0.000 0.223 162 E C -0.771 175.775 176.600 -0.090 0.000 1.210 162 E CA -0.311 55.911 56.400 -0.295 0.000 0.987 162 E CB 1.280 30.869 29.700 -0.184 0.000 1.322 162 E HN 0.054 nan 8.360 nan 0.000 0.404 163 V N -2.153 117.745 119.914 -0.027 0.000 3.130 163 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 163 V C 0.409 176.553 176.094 0.083 0.000 1.158 163 V CA -1.165 61.187 62.300 0.087 0.000 1.029 163 V CB 1.504 33.388 31.823 0.102 0.000 1.057 163 V HN 0.025 nan 8.190 nan 0.000 0.436 164 V N 0.741 120.738 119.914 0.138 0.000 2.901 164 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 164 V C 1.188 177.368 176.094 0.142 0.000 1.084 164 V CA 0.840 63.232 62.300 0.153 0.000 1.184 164 V CB 0.651 32.610 31.823 0.227 0.000 0.941 164 V HN 1.183 nan 8.190 nan 0.000 0.493 165 T N 3.241 117.883 114.554 0.145 0.000 2.946 165 T HA 0.058 4.408 4.350 -0.000 0.000 0.311 165 T C 1.003 175.788 174.700 0.141 0.000 1.063 165 T CA -0.192 61.967 62.100 0.097 0.000 1.139 165 T CB 0.062 68.966 68.868 0.060 0.000 0.994 165 T HN 0.629 nan 8.240 nan 0.000 0.547 166 L N 5.586 126.848 121.223 0.066 0.000 2.040 166 L HA -0.174 4.166 4.340 -0.000 0.000 0.228 166 L C 1.882 178.886 176.870 0.223 0.000 1.092 166 L CA 2.339 57.249 54.840 0.117 0.000 0.805 166 L CB -0.936 41.181 42.059 0.098 0.000 0.905 166 L HN 0.853 nan 8.230 nan 0.000 0.443 167 W N -1.401 119.824 121.300 -0.125 0.000 2.359 167 W HA -0.195 4.465 4.660 -0.000 0.000 0.275 167 W C 2.089 178.332 176.519 -0.461 0.000 1.217 167 W CA 0.993 58.127 57.345 -0.352 0.000 1.196 167 W CB -1.084 27.993 29.460 -0.638 0.000 1.129 167 W HN 0.333 nan 8.180 nan 0.000 0.566 168 Y N -1.262 119.280 120.300 0.403 0.000 2.481 168 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 168 Y C 1.249 177.410 175.900 0.434 0.000 1.151 168 Y CA -0.882 57.448 58.100 0.384 0.000 1.238 168 Y CB -0.478 38.135 38.460 0.254 0.000 1.179 168 Y HN -0.335 nan 8.280 nan 0.000 0.524 169 R N 1.910 122.636 120.500 0.378 0.000 2.442 169 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 169 R C 0.200 176.494 176.300 -0.011 0.000 1.069 169 R CA -0.101 56.124 56.100 0.207 0.000 1.022 169 R CB 0.390 30.756 30.300 0.111 0.000 0.976 169 R HN 0.229 nan 8.270 nan 0.000 0.443 170 A N 6.519 129.184 122.820 -0.258 0.000 2.445 170 A HA 0.207 4.527 4.320 -0.000 0.000 0.242 170 A C -1.495 175.688 177.584 -0.668 0.000 1.075 170 A CA -1.287 50.169 52.037 -0.967 0.000 0.777 170 A CB 0.208 18.888 19.000 -0.534 0.000 1.013 170 A HN 0.734 nan 8.150 nan 0.000 0.493 171 P HA -0.193 nan 4.420 nan 0.000 0.218 171 P C 0.594 177.920 177.300 0.043 0.000 1.148 171 P CA 1.591 64.520 63.100 -0.286 0.000 0.822 171 P CB 0.144 31.761 31.700 -0.137 0.000 0.784 172 E N 0.278 120.501 120.200 0.038 0.000 2.085 172 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 172 E C 2.242 178.864 176.600 0.037 0.000 0.994 172 E CA 1.051 57.577 56.400 0.209 0.000 0.801 172 E CB -1.034 28.739 29.700 0.121 0.000 0.743 172 E HN 0.317 nan 8.360 nan 0.000 0.453 173 I N 0.404 120.925 120.570 -0.082 0.000 2.252 173 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 173 I C 2.130 178.204 176.117 -0.072 0.000 1.102 173 I CA 0.890 62.114 61.300 -0.126 0.000 1.385 173 I CB -0.218 37.697 38.000 -0.141 0.000 1.064 173 I HN 0.084 nan 8.210 nan 0.000 0.414 174 L N 0.236 121.426 121.223 -0.057 0.000 2.093 174 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 174 L C 2.181 179.062 176.870 0.017 0.000 1.085 174 L CA 1.132 55.950 54.840 -0.038 0.000 0.755 174 L CB -0.332 41.680 42.059 -0.079 0.000 0.904 174 L HN 0.259 nan 8.230 nan 0.000 0.435 175 L N 0.118 121.383 121.223 0.071 0.000 2.650 175 L HA 0.095 4.435 4.340 -0.000 0.000 0.235 175 L C 0.954 177.854 176.870 0.050 0.000 1.149 175 L CA 0.312 55.219 54.840 0.113 0.000 0.887 175 L CB -0.839 41.306 42.059 0.144 0.000 1.021 175 L HN 0.496 nan 8.230 nan 0.000 0.441 176 G N 1.031 109.835 108.800 0.007 0.000 2.326 176 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.286 176 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.286 176 G C 0.309 175.179 174.900 -0.050 0.000 1.096 176 G CA 0.021 45.103 45.100 -0.031 0.000 1.003 176 G HN 0.491 nan 8.290 nan 0.000 0.503 177 C N -0.989 118.277 119.300 -0.057 0.000 2.595 177 C HA 0.726 5.186 4.460 -0.000 0.000 0.384 177 C C 1.940 176.846 174.990 -0.140 0.000 1.289 177 C CA -0.039 58.943 59.018 -0.059 0.000 2.372 177 C CB 1.460 29.193 27.740 -0.011 0.000 2.593 177 C HN 0.646 nan 8.230 nan 0.000 0.639 178 K N -0.234 120.062 120.400 -0.173 0.000 2.167 178 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 178 K C -0.397 175.881 176.600 -0.537 0.000 1.052 178 K CA 0.980 57.035 56.287 -0.386 0.000 0.956 178 K CB 0.066 32.257 32.500 -0.515 0.000 0.735 178 K HN 0.795 nan 8.250 nan 0.000 0.451 179 Y N -1.515 118.761 120.300 -0.040 0.000 2.576 179 Y HA 0.302 4.852 4.550 -0.000 0.000 0.346 179 Y C -0.557 175.301 175.900 -0.069 0.000 1.018 179 Y CA -1.319 56.778 58.100 -0.004 0.000 1.050 179 Y CB 0.864 39.348 38.460 0.040 0.000 1.280 179 Y HN -0.183 nan 8.280 nan 0.000 0.474 180 Y N 0.553 120.952 120.300 0.166 0.000 2.334 180 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 180 Y C 0.529 176.399 175.900 -0.050 0.000 1.308 180 Y CA -0.098 58.026 58.100 0.040 0.000 1.389 180 Y CB 1.570 40.037 38.460 0.012 0.000 1.328 180 Y HN 0.595 nan 8.280 nan 0.000 0.532 181 S N -2.505 113.219 115.700 0.040 0.000 2.625 181 S HA 0.213 4.683 4.470 -0.000 0.000 0.271 181 S C 0.428 174.871 174.600 -0.263 0.000 1.161 181 S CA -0.290 57.809 58.200 -0.169 0.000 0.820 181 S CB 0.884 64.030 63.200 -0.090 0.000 1.137 181 S HN 0.705 nan 8.310 nan 0.000 0.470 182 T N -1.435 112.845 114.554 -0.457 0.000 2.897 182 T HA -0.049 4.301 4.350 -0.000 0.000 0.271 182 T C 1.937 176.534 174.700 -0.171 0.000 1.084 182 T CA 1.342 63.080 62.100 -0.602 0.000 1.123 182 T CB -0.952 67.455 68.868 -0.769 0.000 0.865 182 T HN 1.094 nan 8.240 nan 0.000 0.496 183 A N 1.951 124.733 122.820 -0.062 0.000 1.972 183 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 183 A C 2.713 180.377 177.584 0.133 0.000 1.169 183 A CA 1.642 53.711 52.037 0.054 0.000 0.635 183 A CB -1.108 17.905 19.000 0.022 0.000 0.810 183 A HN 0.820 nan 8.150 nan 0.000 0.446 184 V N -1.919 118.060 119.914 0.109 0.000 2.490 184 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 184 V C 1.715 177.963 176.094 0.256 0.000 1.061 184 V CA 2.473 64.880 62.300 0.179 0.000 1.064 184 V CB -0.809 31.139 31.823 0.209 0.000 0.670 184 V HN 0.399 nan 8.190 nan 0.000 0.461 185 D N 0.504 121.039 120.400 0.225 0.000 2.123 185 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 185 D C 2.226 178.662 176.300 0.227 0.000 0.976 185 D CA 1.359 55.504 54.000 0.240 0.000 0.831 185 D CB -0.100 40.896 40.800 0.328 0.000 0.974 185 D HN 0.406 nan 8.370 nan 0.000 0.469 186 I N 0.698 121.415 120.570 0.245 0.000 2.286 186 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 186 I C 2.329 178.575 176.117 0.215 0.000 1.115 186 I CA 0.717 62.137 61.300 0.200 0.000 1.392 186 I CB -1.054 37.059 38.000 0.189 0.000 1.065 186 I HN 0.297 nan 8.210 nan 0.000 0.418 187 W N 1.895 123.259 121.300 0.106 0.000 2.358 187 W HA -0.205 4.455 4.660 -0.000 0.000 0.303 187 W C 2.465 179.082 176.519 0.164 0.000 1.208 187 W CA 1.669 59.086 57.345 0.120 0.000 1.274 187 W CB -0.291 29.229 29.460 0.099 0.000 1.138 187 W HN 0.089 nan 8.180 nan 0.000 0.515 188 S N 1.263 117.178 115.700 0.358 0.000 2.368 188 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 188 S C 1.748 176.419 174.600 0.118 0.000 1.030 188 S CA 1.461 59.832 58.200 0.285 0.000 0.999 188 S CB -0.687 62.644 63.200 0.219 0.000 0.844 188 S HN 0.095 nan 8.310 nan 0.000 0.459 189 L N 1.726 122.993 121.223 0.073 0.000 2.046 189 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 189 L C 2.563 179.473 176.870 0.067 0.000 1.077 189 L CA 1.812 56.676 54.840 0.039 0.000 0.747 189 L CB -1.544 40.532 42.059 0.028 0.000 0.896 189 L HN 0.387 nan 8.230 nan 0.000 0.432 190 G N -1.681 107.133 108.800 0.023 0.000 2.440 190 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 190 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 190 G C 1.668 176.523 174.900 -0.074 0.000 1.154 190 G CA 1.121 46.218 45.100 -0.006 0.000 0.767 190 G HN 0.493 nan 8.290 nan 0.000 0.552 191 C N 0.210 119.431 119.300 -0.131 0.000 2.440 191 C HA 0.124 4.584 4.460 -0.000 0.000 0.278 191 C C 2.808 177.831 174.990 0.056 0.000 1.295 191 C CA 0.298 59.261 59.018 -0.092 0.000 1.738 191 C CB -0.896 26.891 27.740 0.079 0.000 1.987 191 C HN 0.469 nan 8.230 nan 0.000 0.492 192 I N -0.036 120.615 120.570 0.135 0.000 2.439 192 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 192 I C 2.418 178.636 176.117 0.167 0.000 1.139 192 I CA 1.118 62.498 61.300 0.132 0.000 1.438 192 I CB -0.501 37.522 38.000 0.038 0.000 1.085 192 I HN 0.235 nan 8.210 nan 0.000 0.427 193 F N 2.433 122.370 119.950 -0.022 0.000 2.075 193 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 193 F C 2.484 178.246 175.800 -0.063 0.000 1.113 193 F CA 1.480 59.468 58.000 -0.021 0.000 1.218 193 F CB -0.890 38.078 39.000 -0.053 0.000 0.984 193 F HN 0.024 nan 8.300 nan 0.000 0.472 194 A N -0.128 122.546 122.820 -0.244 0.000 1.933 194 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 194 A C 2.283 179.715 177.584 -0.254 0.000 1.175 194 A CA 1.697 53.483 52.037 -0.419 0.000 0.628 194 A CB -1.073 17.647 19.000 -0.465 0.000 0.814 194 A HN 0.581 nan 8.150 nan 0.000 0.444 195 E N -0.737 119.383 120.200 -0.133 0.000 2.153 195 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 195 E C 2.010 178.595 176.600 -0.025 0.000 0.988 195 E CA 1.265 57.621 56.400 -0.073 0.000 0.811 195 E CB -0.166 29.556 29.700 0.036 0.000 0.746 195 E HN 0.685 nan 8.360 nan 0.000 0.466 196 M N -0.305 119.317 119.600 0.036 0.000 2.156 196 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 196 M C 2.273 178.588 176.300 0.025 0.000 1.067 196 M CA 0.816 56.166 55.300 0.083 0.000 1.131 196 M CB 0.116 32.839 32.600 0.205 0.000 1.368 196 M HN 0.060 nan 8.290 nan 0.000 0.416 197 V N 0.246 120.137 119.914 -0.039 0.000 2.427 197 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 197 V C 2.453 178.478 176.094 -0.115 0.000 1.051 197 V CA 2.288 64.531 62.300 -0.094 0.000 1.048 197 V CB -1.040 30.636 31.823 -0.245 0.000 0.666 197 V HN 0.639 nan 8.190 nan 0.000 0.456 198 T N -3.599 110.867 114.554 -0.147 0.000 3.022 198 T HA 0.122 4.472 4.350 -0.000 0.000 0.250 198 T C 1.086 175.718 174.700 -0.114 0.000 1.060 198 T CA 0.192 62.204 62.100 -0.147 0.000 1.013 198 T CB 0.049 68.796 68.868 -0.202 0.000 0.982 198 T HN 0.482 nan 8.240 nan 0.000 0.508 199 R N 0.351 120.797 120.500 -0.089 0.000 3.963 199 R HA -0.153 4.187 4.340 -0.000 0.000 0.394 199 R C -0.338 175.918 176.300 -0.072 0.000 1.131 199 R CA 1.257 57.317 56.100 -0.068 0.000 1.059 199 R CB -2.086 28.173 30.300 -0.068 0.000 1.614 199 R HN 0.760 nan 8.270 nan 0.000 0.546 200 R N -0.847 119.590 120.500 -0.105 0.000 2.626 200 R HA 0.749 5.089 4.340 -0.000 0.000 0.274 200 R C -0.637 175.554 176.300 -0.182 0.000 1.031 200 R CA -0.332 55.691 56.100 -0.128 0.000 0.898 200 R CB 1.441 31.649 30.300 -0.153 0.000 1.222 200 R HN 0.082 nan 8.270 nan 0.000 0.455 201 A N 3.203 125.904 122.820 -0.198 0.000 2.565 201 A HA 0.066 4.386 4.320 -0.000 0.000 0.237 201 A C 0.923 178.229 177.584 -0.462 0.000 1.053 201 A CA -0.407 51.455 52.037 -0.293 0.000 0.755 201 A CB 0.058 18.782 19.000 -0.461 0.000 0.980 201 A HN 0.906 nan 8.150 nan 0.000 0.506 202 L N 1.043 121.944 121.223 -0.536 0.000 2.005 202 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 202 L C -0.038 176.208 176.870 -1.041 0.000 1.072 202 L CA 1.342 55.651 54.840 -0.885 0.000 0.744 202 L CB -0.109 41.267 42.059 -1.139 0.000 0.895 202 L HN 0.753 nan 8.230 nan 0.000 0.433 203 F N 0.095 119.810 119.950 -0.390 0.000 2.660 203 F HA 0.312 4.839 4.527 -0.000 0.000 0.352 203 F C -2.108 173.299 175.800 -0.656 0.000 1.257 203 F CA -2.704 55.065 58.000 -0.386 0.000 1.200 203 F CB 0.342 39.231 39.000 -0.186 0.000 1.473 203 F HN -0.072 nan 8.300 nan 0.000 0.561 204 P HA 0.143 nan 4.420 nan 0.000 0.225 204 P C 0.594 177.554 177.300 -0.567 0.000 1.813 204 P CA 0.257 62.383 63.100 -1.625 0.000 1.013 204 P CB 0.379 31.207 31.700 -1.453 0.000 1.961 205 G N 1.754 110.447 108.800 -0.178 0.000 2.544 205 G HA2 0.053 4.013 3.960 -0.000 0.000 0.242 205 G HA3 0.053 4.013 3.960 -0.000 0.000 0.242 205 G C 0.458 175.506 174.900 0.247 0.000 1.247 205 G CA -0.333 44.814 45.100 0.079 0.000 0.840 205 G HN 0.228 nan 8.290 nan 0.000 0.578 206 D N -0.955 119.518 120.400 0.123 0.000 2.388 206 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 206 D C 1.272 177.610 176.300 0.063 0.000 1.035 206 D CA 0.880 54.948 54.000 0.114 0.000 0.875 206 D CB 0.607 41.450 40.800 0.072 0.000 0.984 206 D HN 0.475 nan 8.370 nan 0.000 0.508 207 S N -0.879 114.838 115.700 0.029 0.000 2.625 207 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 207 S C 0.630 175.207 174.600 -0.038 0.000 1.161 207 S CA -0.764 57.432 58.200 -0.007 0.000 0.820 207 S CB 2.501 65.683 63.200 -0.030 0.000 1.137 207 S HN -0.192 nan 8.310 nan 0.000 0.470 208 E N -0.266 119.903 120.200 -0.052 0.000 2.085 208 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 208 E C 1.588 178.092 176.600 -0.160 0.000 0.994 208 E CA 1.451 57.805 56.400 -0.077 0.000 0.801 208 E CB -0.249 29.416 29.700 -0.058 0.000 0.743 208 E HN 0.572 nan 8.360 nan 0.000 0.453 209 I N 1.418 121.864 120.570 -0.206 0.000 2.333 209 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 209 I C 1.856 177.661 176.117 -0.521 0.000 1.106 209 I CA 1.473 62.527 61.300 -0.409 0.000 1.411 209 I CB -0.127 37.636 38.000 -0.395 0.000 1.082 209 I HN -0.060 nan 8.210 nan 0.000 0.420 210 D N -0.454 119.779 120.400 -0.279 0.000 2.178 210 D HA -0.272 4.368 4.640 -0.000 0.000 0.201 210 D C 2.118 178.336 176.300 -0.137 0.000 0.980 210 D CA 1.237 55.142 54.000 -0.158 0.000 0.842 210 D CB -0.071 40.697 40.800 -0.052 0.000 0.948 210 D HN 0.384 nan 8.370 nan 0.000 0.472 211 Q N 0.082 119.797 119.800 -0.142 0.000 2.020 211 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 211 Q C 2.256 178.097 176.000 -0.266 0.000 0.982 211 Q CA 1.400 57.127 55.803 -0.127 0.000 0.838 211 Q CB -0.605 28.096 28.738 -0.063 0.000 0.899 211 Q HN 0.419 nan 8.270 nan 0.000 0.423 212 L N -0.532 120.466 121.223 -0.376 0.000 2.013 212 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 212 L C 2.234 178.634 176.870 -0.784 0.000 1.073 212 L CA 1.231 55.672 54.840 -0.665 0.000 0.753 212 L CB -0.508 41.138 42.059 -0.688 0.000 0.890 212 L HN 0.280 nan 8.230 nan 0.000 0.432 213 F N 0.263 119.853 119.950 -0.600 0.000 2.134 213 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 213 F C 2.723 178.243 175.800 -0.466 0.000 1.097 213 F CA 1.230 58.987 58.000 -0.406 0.000 1.264 213 F CB -0.991 37.929 39.000 -0.133 0.000 1.001 213 F HN 0.019 nan 8.300 nan 0.000 0.479 214 R N 0.011 120.413 120.500 -0.163 0.000 2.127 214 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 214 R C 2.234 178.417 176.300 -0.195 0.000 1.134 214 R CA 1.436 57.440 56.100 -0.160 0.000 0.975 214 R CB -0.473 29.799 30.300 -0.046 0.000 0.865 214 R HN 0.293 nan 8.270 nan 0.000 0.447 215 I N -0.329 119.973 120.570 -0.447 0.000 2.233 215 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 215 I C 1.657 177.725 176.117 -0.081 0.000 1.093 215 I CA 1.018 61.927 61.300 -0.651 0.000 1.380 215 I CB -0.236 37.355 38.000 -0.681 0.000 1.067 215 I HN 0.016 nan 8.210 nan 0.000 0.413 216 F N 1.036 120.959 119.950 -0.044 0.000 2.134 216 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 216 F C 2.646 178.387 175.800 -0.098 0.000 1.097 216 F CA 1.179 59.221 58.000 0.069 0.000 1.264 216 F CB -1.143 37.933 39.000 0.127 0.000 1.001 216 F HN -0.023 nan 8.300 nan 0.000 0.479 217 R N -0.479 119.822 120.500 -0.331 0.000 2.152 217 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 217 R C 1.705 177.871 176.300 -0.223 0.000 1.117 217 R CA 1.808 57.479 56.100 -0.716 0.000 0.981 217 R CB -0.174 29.577 30.300 -0.915 0.000 0.870 217 R HN 0.243 nan 8.270 nan 0.000 0.451 218 T N -0.370 114.170 114.554 -0.024 0.000 3.046 218 T HA 0.126 4.476 4.350 -0.000 0.000 0.242 218 T C 1.456 176.251 174.700 0.159 0.000 1.018 218 T CA 0.367 62.512 62.100 0.075 0.000 1.131 218 T CB 0.247 69.232 68.868 0.195 0.000 0.904 218 T HN 0.110 nan 8.240 nan 0.000 0.459 219 L N 0.582 121.944 121.223 0.233 0.000 2.529 219 L HA 0.417 4.757 4.340 -0.000 0.000 0.223 219 L C 1.189 178.293 176.870 0.389 0.000 1.113 219 L CA -0.114 54.903 54.840 0.295 0.000 0.861 219 L CB -0.364 41.798 42.059 0.173 0.000 1.012 219 L HN 0.434 nan 8.230 nan 0.000 0.461 220 G N 0.094 109.121 108.800 0.378 0.000 2.675 220 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 220 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 220 G C -0.374 174.734 174.900 0.347 0.000 1.215 220 G CA -0.905 44.403 45.100 0.345 0.000 0.777 220 G HN -0.106 nan 8.290 nan 0.000 0.638 221 T N 4.595 119.242 114.554 0.155 0.000 2.752 221 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 221 T C -1.289 173.280 174.700 -0.217 0.000 0.923 221 T CA 0.020 61.973 62.100 -0.245 0.000 1.112 221 T CB 1.145 69.853 68.868 -0.265 0.000 0.884 221 T HN 0.646 nan 8.240 nan 0.000 0.525 222 P HA 0.222 nan 4.420 nan 0.000 0.268 222 P C -0.923 176.281 177.300 -0.162 0.000 1.205 222 P CA -0.336 62.576 63.100 -0.314 0.000 0.771 222 P CB 0.714 32.080 31.700 -0.557 0.000 0.858 223 D N -0.325 120.026 120.400 -0.081 0.000 2.531 223 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 223 D C 0.879 177.134 176.300 -0.074 0.000 1.090 223 D CA -0.755 53.190 54.000 -0.092 0.000 0.989 223 D CB 0.581 41.355 40.800 -0.043 0.000 1.433 223 D HN 0.081 nan 8.370 nan 0.000 0.492 224 E N 0.051 120.180 120.200 -0.117 0.000 2.233 224 E HA -0.140 4.210 4.350 -0.000 0.000 0.199 224 E C 1.947 178.550 176.600 0.004 0.000 1.004 224 E CA 0.900 57.248 56.400 -0.086 0.000 0.819 224 E CB -0.191 29.449 29.700 -0.101 0.000 0.738 224 E HN 0.437 nan 8.360 nan 0.000 0.478 225 V N 0.333 120.259 119.914 0.020 0.000 2.379 225 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 225 V C 2.470 178.625 176.094 0.102 0.000 1.044 225 V CA 1.100 63.431 62.300 0.051 0.000 1.036 225 V CB -0.322 31.524 31.823 0.038 0.000 0.664 225 V HN 0.064 nan 8.190 nan 0.000 0.453 226 V N -1.955 118.032 119.914 0.121 0.000 2.591 226 V HA -0.069 4.051 4.120 -0.000 0.000 0.249 226 V C 0.816 177.103 176.094 0.321 0.000 1.053 226 V CA 1.104 63.515 62.300 0.185 0.000 1.068 226 V CB -0.097 31.825 31.823 0.166 0.000 0.689 226 V HN 0.743 nan 8.190 nan 0.000 0.462 227 W N 1.866 123.192 121.300 0.043 0.000 2.330 227 W HA 0.456 5.116 4.660 -0.000 0.000 0.286 227 W C -3.205 173.310 176.519 -0.006 0.000 1.019 227 W CA -3.551 53.827 57.345 0.056 0.000 1.485 227 W CB 0.486 29.964 29.460 0.031 0.000 1.457 227 W HN 0.085 nan 8.180 nan 0.000 0.359 228 P HA 0.146 nan 4.420 nan 0.000 0.253 228 P C 0.915 178.224 177.300 0.015 0.000 1.159 228 P CA 2.786 65.948 63.100 0.104 0.000 0.779 228 P CB 0.282 32.053 31.700 0.117 0.000 0.745 229 G N 1.557 110.267 108.800 -0.150 0.000 2.218 229 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.216 229 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.216 229 G C 0.915 175.521 174.900 -0.489 0.000 0.994 229 G CA 0.103 45.061 45.100 -0.238 0.000 0.637 229 G HN 0.342 nan 8.290 nan 0.000 0.505 230 V N 1.454 120.891 119.914 -0.794 0.000 2.220 230 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 230 V C 3.230 178.749 176.094 -0.958 0.000 1.056 230 V CA 3.619 65.254 62.300 -1.109 0.000 1.016 230 V CB -2.021 29.143 31.823 -1.097 0.000 0.639 230 V HN 1.107 nan 8.190 nan 0.000 0.446 231 T N -1.462 112.439 114.554 -1.090 0.000 2.848 231 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 231 T C 1.498 175.929 174.700 -0.447 0.000 1.081 231 T CA 1.916 63.309 62.100 -1.178 0.000 1.125 231 T CB -0.649 67.836 68.868 -0.638 0.000 0.848 231 T HN 0.489 nan 8.240 nan 0.000 0.503 232 S N 0.720 116.214 115.700 -0.343 0.000 2.597 232 S HA 0.422 4.892 4.470 -0.000 0.000 0.224 232 S C 0.471 174.992 174.600 -0.132 0.000 0.955 232 S CA -0.366 57.730 58.200 -0.174 0.000 0.933 232 S CB -0.280 62.832 63.200 -0.147 0.000 0.788 232 S HN 0.526 nan 8.310 nan 0.000 0.488 233 M N 1.680 121.189 119.600 -0.152 0.000 2.274 233 M HA 0.237 4.717 4.480 -0.000 0.000 0.344 233 M C -1.688 174.609 176.300 -0.006 0.000 1.161 233 M CA -2.259 52.989 55.300 -0.087 0.000 1.126 233 M CB 0.427 32.950 32.600 -0.129 0.000 1.522 233 M HN -0.149 nan 8.290 nan 0.000 0.461 234 P HA -0.222 nan 4.420 nan 0.000 0.219 234 P C 0.109 177.414 177.300 0.007 0.000 1.158 234 P CA 1.556 64.650 63.100 -0.011 0.000 0.895 234 P CB 0.148 31.833 31.700 -0.024 0.000 0.792 235 D N -3.656 116.768 120.400 0.041 0.000 2.402 235 D HA 0.044 4.684 4.640 -0.000 0.000 0.216 235 D C -0.051 176.314 176.300 0.108 0.000 1.128 235 D CA -0.257 53.779 54.000 0.059 0.000 0.833 235 D CB -0.263 40.581 40.800 0.073 0.000 0.971 235 D HN 0.236 nan 8.370 nan 0.000 0.503 236 Y N 2.353 122.647 120.300 -0.010 0.000 2.393 236 Y HA 0.198 4.748 4.550 -0.000 0.000 0.338 236 Y C -0.126 175.586 175.900 -0.312 0.000 1.029 236 Y CA -0.348 57.737 58.100 -0.025 0.000 1.239 236 Y CB 0.395 38.815 38.460 -0.067 0.000 1.170 236 Y HN -0.368 nan 8.280 nan 0.000 0.515 237 K N 8.709 128.167 120.400 -1.570 0.000 2.206 237 K HA 0.251 4.571 4.320 -0.000 0.000 0.264 237 K C -2.012 173.724 176.600 -1.440 0.000 0.967 237 K CA -1.947 53.567 56.287 -1.288 0.000 0.844 237 K CB 1.704 33.512 32.500 -1.153 0.000 1.099 237 K HN 0.437 nan 8.250 nan 0.000 0.441 238 P HA -0.165 nan 4.420 nan 0.000 0.225 238 P C 0.798 177.930 177.300 -0.280 0.000 1.148 238 P CA 1.080 64.002 63.100 -0.296 0.000 0.779 238 P CB 0.225 31.873 31.700 -0.087 0.000 0.780 239 S N -1.669 113.823 115.700 -0.346 0.000 2.660 239 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 239 S C 0.502 175.059 174.600 -0.071 0.000 0.963 239 S CA -0.488 57.600 58.200 -0.188 0.000 0.932 239 S CB -1.222 61.888 63.200 -0.150 0.000 0.775 239 S HN -0.188 nan 8.310 nan 0.000 0.531 240 F N 3.352 123.198 119.950 -0.172 0.000 2.504 240 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 240 F C -2.171 173.475 175.800 -0.257 0.000 1.082 240 F CA -2.965 54.959 58.000 -0.127 0.000 1.216 240 F CB -0.377 38.529 39.000 -0.157 0.000 1.108 240 F HN 0.053 nan 8.300 nan 0.000 0.554 241 P HA -0.008 nan 4.420 nan 0.000 0.262 241 P C -0.810 176.124 177.300 -0.611 0.000 1.199 241 P CA 0.106 62.833 63.100 -0.623 0.000 0.763 241 P CB 0.199 31.147 31.700 -1.254 0.000 0.790 242 K N 3.778 123.918 120.400 -0.434 0.000 2.292 242 K HA 0.173 4.493 4.320 -0.000 0.000 0.290 242 K C -0.189 176.257 176.600 -0.256 0.000 1.083 242 K CA -0.231 55.903 56.287 -0.256 0.000 0.918 242 K CB 0.600 33.011 32.500 -0.147 0.000 1.089 242 K HN 0.478 nan 8.250 nan 0.000 0.473 243 W N 1.029 122.286 121.300 -0.072 0.000 2.497 243 W HA 0.482 5.142 4.660 -0.000 0.000 0.359 243 W C 0.193 176.718 176.519 0.010 0.000 1.131 243 W CA -0.927 56.404 57.345 -0.023 0.000 1.280 243 W CB 1.516 30.978 29.460 0.003 0.000 1.319 243 W HN 0.456 nan 8.180 nan 0.000 0.626 244 A N 1.853 124.857 122.820 0.306 0.000 2.306 244 A HA 0.528 4.848 4.320 -0.000 0.000 0.330 244 A C -0.091 177.609 177.584 0.192 0.000 1.146 244 A CA -0.861 51.291 52.037 0.192 0.000 0.827 244 A CB 0.837 19.918 19.000 0.135 0.000 1.178 244 A HN 0.630 nan 8.150 nan 0.000 0.490 245 R N 1.840 122.440 120.500 0.167 0.000 2.402 245 R HA 0.060 4.400 4.340 -0.000 0.000 0.331 245 R C -0.272 176.116 176.300 0.147 0.000 1.040 245 R CA -0.245 55.959 56.100 0.174 0.000 0.980 245 R CB 0.120 30.518 30.300 0.163 0.000 0.967 245 R HN 0.753 nan 8.270 nan 0.000 0.440 246 Q N 2.241 122.122 119.800 0.135 0.000 2.469 246 Q HA -0.108 4.232 4.340 -0.000 0.000 0.279 246 Q C -0.602 175.479 176.000 0.135 0.000 1.097 246 Q CA 0.691 56.550 55.803 0.093 0.000 0.951 246 Q CB 0.386 29.143 28.738 0.032 0.000 1.297 246 Q HN 0.585 nan 8.270 nan 0.000 0.465 247 D N -0.108 120.348 120.400 0.094 0.000 2.316 247 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 247 D C 0.339 176.724 176.300 0.142 0.000 1.171 247 D CA -0.174 53.898 54.000 0.121 0.000 0.856 247 D CB 0.247 41.087 40.800 0.066 0.000 1.090 247 D HN 0.279 nan 8.370 nan 0.000 0.476 248 F N 1.806 121.730 119.950 -0.045 0.000 2.147 248 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 248 F C 2.691 178.440 175.800 -0.086 0.000 1.084 248 F CA 1.399 59.354 58.000 -0.076 0.000 1.268 248 F CB -0.594 38.358 39.000 -0.081 0.000 1.009 248 F HN 0.453 nan 8.300 nan 0.000 0.486 249 S N -0.889 114.874 115.700 0.104 0.000 2.469 249 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 249 S C 1.708 176.289 174.600 -0.031 0.000 0.998 249 S CA 1.073 59.288 58.200 0.024 0.000 0.957 249 S CB -0.435 62.782 63.200 0.027 0.000 0.764 249 S HN 0.462 nan 8.310 nan 0.000 0.514 250 K N 0.207 120.581 120.400 -0.043 0.000 2.354 250 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 250 K C 1.564 178.079 176.600 -0.140 0.000 1.045 250 K CA 0.430 56.672 56.287 -0.075 0.000 1.026 250 K CB 0.269 32.740 32.500 -0.048 0.000 0.866 250 K HN 0.271 nan 8.250 nan 0.000 0.530 251 V N 1.127 120.913 119.914 -0.214 0.000 2.374 251 V HA -0.067 4.053 4.120 -0.000 0.000 0.241 251 V C 1.170 177.055 176.094 -0.349 0.000 1.034 251 V CA 0.857 62.955 62.300 -0.337 0.000 1.037 251 V CB 0.374 31.861 31.823 -0.561 0.000 0.682 251 V HN 0.087 nan 8.190 nan 0.000 0.463 252 V N -2.546 117.163 119.914 -0.343 0.000 2.271 252 V HA 0.427 4.547 4.120 -0.000 0.000 0.259 252 V C -1.927 174.055 176.094 -0.187 0.000 1.030 252 V CA -1.618 60.502 62.300 -0.301 0.000 0.957 252 V CB 0.295 31.883 31.823 -0.391 0.000 1.186 252 V HN 0.204 nan 8.190 nan 0.000 0.471 253 P HA -0.059 nan 4.420 nan 0.000 0.215 253 P C -1.209 176.047 177.300 -0.074 0.000 1.163 253 P CA 2.102 65.146 63.100 -0.093 0.000 0.894 253 P CB -0.986 30.662 31.700 -0.087 0.000 0.791 254 P HA -0.103 nan 4.420 nan 0.000 0.220 254 P C 0.256 177.536 177.300 -0.033 0.000 1.144 254 P CA 0.831 63.898 63.100 -0.055 0.000 0.800 254 P CB -0.254 31.408 31.700 -0.064 0.000 0.772 255 L N 1.140 122.328 121.223 -0.059 0.000 2.397 255 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 255 L C 1.087 177.967 176.870 0.016 0.000 1.148 255 L CA -0.007 54.819 54.840 -0.023 0.000 0.825 255 L CB -0.042 41.950 42.059 -0.111 0.000 1.117 255 L HN 0.027 nan 8.230 nan 0.000 0.456 256 D N 2.237 122.677 120.400 0.067 0.000 2.348 256 D HA -0.026 4.614 4.640 -0.000 0.000 0.272 256 D C 0.657 176.997 176.300 0.066 0.000 1.237 256 D CA -0.327 53.714 54.000 0.068 0.000 1.042 256 D CB 0.349 41.207 40.800 0.096 0.000 1.117 256 D HN 0.627 nan 8.370 nan 0.000 0.548 257 E N -0.301 119.942 120.200 0.071 0.000 2.028 257 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 257 E C 1.434 178.090 176.600 0.094 0.000 0.988 257 E CA 1.037 57.476 56.400 0.065 0.000 0.799 257 E CB 0.045 29.778 29.700 0.056 0.000 0.755 257 E HN 0.307 nan 8.360 nan 0.000 0.447 258 D N -0.142 120.352 120.400 0.157 0.000 2.097 258 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 258 D C 1.876 178.224 176.300 0.080 0.000 0.989 258 D CA 1.341 55.500 54.000 0.265 0.000 0.827 258 D CB -0.679 40.347 40.800 0.377 0.000 0.966 258 D HN 0.366 nan 8.370 nan 0.000 0.456 259 G N 0.994 109.830 108.800 0.060 0.000 2.476 259 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 259 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 259 G C 1.738 176.505 174.900 -0.221 0.000 1.164 259 G CA 0.587 45.501 45.100 -0.311 0.000 0.768 259 G HN 0.238 nan 8.290 nan 0.000 0.560 260 R N 0.028 120.488 120.500 -0.067 0.000 2.092 260 R HA -0.012 4.327 4.340 -0.000 0.000 0.231 260 R C 2.932 179.197 176.300 -0.058 0.000 1.119 260 R CA 1.195 57.303 56.100 0.013 0.000 0.970 260 R CB -0.440 29.901 30.300 0.070 0.000 0.864 260 R HN 0.426 nan 8.270 nan 0.000 0.440 261 S N 1.063 116.734 115.700 -0.049 0.000 2.356 261 S HA -0.144 4.326 4.470 -0.000 0.000 0.223 261 S C 1.906 176.458 174.600 -0.080 0.000 1.032 261 S CA 1.108 59.305 58.200 -0.006 0.000 1.005 261 S CB -0.157 63.172 63.200 0.214 0.000 0.867 261 S HN 0.211 nan 8.310 nan 0.000 0.449 262 L N 1.409 122.420 121.223 -0.354 0.000 1.994 262 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 262 L C 2.239 179.039 176.870 -0.117 0.000 1.071 262 L CA 1.855 56.417 54.840 -0.463 0.000 0.745 262 L CB -1.070 40.481 42.059 -0.846 0.000 0.892 262 L HN 0.457 nan 8.230 nan 0.000 0.431 263 L N -0.409 120.807 121.223 -0.012 0.000 2.043 263 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 263 L C 2.738 179.684 176.870 0.127 0.000 1.075 263 L CA 2.300 57.208 54.840 0.112 0.000 0.752 263 L CB -0.962 41.116 42.059 0.032 0.000 0.891 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.805 113.904 115.700 0.015 0.000 2.423 264 S HA -0.208 4.262 4.470 -0.000 0.000 0.231 264 S C 1.824 176.393 174.600 -0.053 0.000 1.014 264 S CA 1.072 59.154 58.200 -0.197 0.000 0.965 264 S CB -0.571 62.182 63.200 -0.744 0.000 0.785 264 S HN 0.701 nan 8.310 nan 0.000 0.495 265 Q N 0.046 119.848 119.800 0.005 0.000 2.245 265 Q HA 0.230 4.570 4.340 -0.000 0.000 0.201 265 Q C 2.051 178.122 176.000 0.118 0.000 0.955 265 Q CA 0.883 56.741 55.803 0.093 0.000 0.870 265 Q CB -0.222 28.577 28.738 0.102 0.000 0.945 265 Q HN 0.613 nan 8.270 nan 0.000 0.461 266 M N -0.183 119.467 119.600 0.084 0.000 2.447 266 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 266 M C 1.109 177.455 176.300 0.077 0.000 1.095 266 M CA 0.912 56.266 55.300 0.089 0.000 1.125 266 M CB 0.430 33.070 32.600 0.067 0.000 1.389 266 M HN 0.150 nan 8.290 nan 0.000 0.459 267 L N -0.917 120.331 121.223 0.041 0.000 2.818 267 L HA 0.159 4.499 4.340 -0.000 0.000 0.243 267 L C 0.606 177.572 176.870 0.159 0.000 1.185 267 L CA -0.404 54.418 54.840 -0.031 0.000 0.988 267 L CB -0.385 41.572 42.059 -0.169 0.000 1.292 267 L HN 0.182 nan 8.230 nan 0.000 0.519 268 H N -0.202 118.910 119.070 0.070 0.000 3.001 268 H HA -0.090 4.466 4.556 -0.000 0.000 0.334 268 H C 0.450 175.767 175.328 -0.019 0.000 1.034 268 H CA 0.791 56.852 56.048 0.021 0.000 1.420 268 H CB 0.825 30.598 29.762 0.019 0.000 1.405 268 H HN 0.051 nan 8.280 nan 0.000 0.593 269 Y N 1.774 122.175 120.300 0.168 0.000 2.109 269 Y HA -0.176 4.374 4.550 -0.000 0.000 0.285 269 Y C 1.475 176.883 175.900 -0.820 0.000 1.131 269 Y CA 1.664 59.639 58.100 -0.207 0.000 1.121 269 Y CB -0.204 38.220 38.460 -0.060 0.000 0.987 269 Y HN 0.608 nan 8.280 nan 0.000 0.495 270 D N 1.832 122.045 120.400 -0.312 0.000 2.363 270 D HA -0.018 4.622 4.640 -0.000 0.000 0.263 270 D C -1.708 174.350 176.300 -0.404 0.000 1.258 270 D CA -1.487 52.113 54.000 -0.667 0.000 0.907 270 D CB 0.964 41.676 40.800 -0.147 0.000 1.107 270 D HN 0.130 nan 8.370 nan 0.000 0.495 271 P HA -0.151 nan 4.420 nan 0.000 0.221 271 P C 0.754 177.989 177.300 -0.109 0.000 1.145 271 P CA 0.753 63.753 63.100 -0.166 0.000 0.795 271 P CB 0.474 32.120 31.700 -0.090 0.000 0.775 272 N N -0.139 118.500 118.700 -0.101 0.000 2.409 272 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 272 N C 1.462 176.898 175.510 -0.124 0.000 1.032 272 N CA 0.799 53.809 53.050 -0.066 0.000 0.898 272 N CB 0.015 38.494 38.487 -0.012 0.000 0.971 272 N HN 0.269 nan 8.380 nan 0.000 0.441 273 K N 0.728 120.969 120.400 -0.265 0.000 2.361 273 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 273 K C 0.693 177.031 176.600 -0.437 0.000 1.032 273 K CA -0.192 55.840 56.287 -0.424 0.000 1.048 273 K CB 0.714 32.744 32.500 -0.783 0.000 0.842 273 K HN 0.096 nan 8.250 nan 0.000 0.526 274 R N 2.081 122.412 120.500 -0.282 0.000 2.489 274 R HA 0.109 4.449 4.340 -0.000 0.000 0.287 274 R C 0.208 176.509 176.300 0.002 0.000 1.053 274 R CA -0.078 55.982 56.100 -0.068 0.000 1.036 274 R CB 0.215 30.533 30.300 0.029 0.000 0.966 274 R HN 0.058 nan 8.270 nan 0.000 0.432 275 I N 3.446 124.051 120.570 0.058 0.000 2.932 275 I HA -0.131 4.038 4.170 -0.000 0.000 0.295 275 I C 0.269 176.445 176.117 0.097 0.000 1.227 275 I CA 0.724 62.075 61.300 0.084 0.000 1.429 275 I CB 0.644 38.713 38.000 0.116 0.000 1.339 275 I HN 0.825 nan 8.210 nan 0.000 0.589 276 S N 5.718 121.479 115.700 0.101 0.000 2.646 276 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 276 S C 0.906 175.582 174.600 0.127 0.000 1.222 276 S CA -0.248 58.025 58.200 0.122 0.000 1.014 276 S CB 1.772 65.039 63.200 0.112 0.000 0.991 276 S HN 0.794 nan 8.310 nan 0.000 0.533 277 A N 1.706 124.607 122.820 0.135 0.000 1.940 277 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 277 A C 2.159 179.776 177.584 0.054 0.000 1.176 277 A CA 1.744 53.823 52.037 0.070 0.000 0.631 277 A CB -0.897 18.104 19.000 0.001 0.000 0.814 277 A HN 0.934 nan 8.150 nan 0.000 0.446 278 K N -0.372 120.074 120.400 0.075 0.000 1.991 278 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 278 K C 2.246 178.900 176.600 0.090 0.000 1.049 278 K CA 1.389 57.717 56.287 0.068 0.000 0.932 278 K CB -0.379 32.169 32.500 0.080 0.000 0.717 278 K HN 0.368 nan 8.250 nan 0.000 0.441 279 A N 1.017 123.902 122.820 0.108 0.000 1.908 279 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 279 A C 2.313 180.009 177.584 0.187 0.000 1.181 279 A CA 2.049 54.165 52.037 0.130 0.000 0.627 279 A CB -0.808 18.262 19.000 0.117 0.000 0.818 279 A HN 0.523 nan 8.150 nan 0.000 0.445 280 A N -0.189 122.747 122.820 0.193 0.000 1.908 280 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 280 A C 2.063 179.886 177.584 0.400 0.000 1.181 280 A CA 1.527 53.735 52.037 0.284 0.000 0.627 280 A CB -0.658 18.472 19.000 0.215 0.000 0.818 280 A HN 0.494 nan 8.150 nan 0.000 0.445 281 L N -1.132 120.214 121.223 0.205 0.000 2.450 281 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 281 L C 2.504 179.584 176.870 0.351 0.000 1.149 281 L CA 0.723 55.651 54.840 0.146 0.000 0.816 281 L CB -0.295 41.727 42.059 -0.062 0.000 0.932 281 L HN 0.474 nan 8.230 nan 0.000 0.449 282 A N -2.553 120.460 122.820 0.321 0.000 2.308 282 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 282 A C 0.846 178.612 177.584 0.304 0.000 1.216 282 A CA -0.237 51.964 52.037 0.273 0.000 0.864 282 A CB -0.351 18.753 19.000 0.172 0.000 0.902 282 A HN 0.271 nan 8.150 nan 0.000 0.499 283 H N 1.607 120.875 119.070 0.331 0.000 2.848 283 H HA 0.084 4.640 4.556 -0.000 0.000 0.341 283 H C -1.480 173.976 175.328 0.214 0.000 1.060 283 H CA -1.028 55.166 56.048 0.243 0.000 1.444 283 H CB 1.273 31.168 29.762 0.221 0.000 1.446 283 H HN 0.095 nan 8.280 nan 0.000 0.583 284 P HA -0.217 nan 4.420 nan 0.000 0.221 284 P C 1.491 178.903 177.300 0.186 0.000 1.141 284 P CA 0.935 64.083 63.100 0.079 0.000 0.794 284 P CB -0.235 31.435 31.700 -0.051 0.000 0.764 285 F N 0.451 120.519 119.950 0.196 0.000 2.269 285 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 285 F C 1.301 176.903 175.800 -0.330 0.000 1.082 285 F CA 1.192 59.106 58.000 -0.143 0.000 1.360 285 F CB -0.584 38.159 39.000 -0.428 0.000 1.041 285 F HN -0.269 nan 8.300 nan 0.000 0.512 286 F N 0.075 120.042 119.950 0.028 0.000 2.660 286 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 286 F C 1.944 177.608 175.800 -0.227 0.000 1.132 286 F CA -0.180 57.685 58.000 -0.224 0.000 1.372 286 F CB -0.874 38.077 39.000 -0.083 0.000 1.003 286 F HN -0.026 nan 8.300 nan 0.000 0.524 287 Q N 1.807 121.590 119.800 -0.030 0.000 2.096 287 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 287 Q C 0.717 176.666 176.000 -0.085 0.000 0.982 287 Q CA 2.249 58.034 55.803 -0.031 0.000 0.850 287 Q CB -0.252 28.471 28.738 -0.026 0.000 0.901 287 Q HN 0.545 nan 8.270 nan 0.000 0.422 288 D N -1.505 118.811 120.400 -0.140 0.000 2.772 288 D HA 0.143 4.783 4.640 -0.000 0.000 0.272 288 D C -0.375 175.813 176.300 -0.187 0.000 1.314 288 D CA -0.379 53.536 54.000 -0.141 0.000 0.835 288 D CB 0.208 40.936 40.800 -0.120 0.000 1.080 288 D HN 0.086 nan 8.370 nan 0.000 0.482 289 V N 1.217 120.980 119.914 -0.252 0.000 2.763 289 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 289 V C 0.310 176.278 176.094 -0.210 0.000 1.059 289 V CA 0.827 62.949 62.300 -0.295 0.000 1.138 289 V CB 0.949 32.422 31.823 -0.584 0.000 0.940 289 V HN 0.625 nan 8.190 nan 0.000 0.489 290 T N 3.065 117.532 114.554 -0.145 0.000 2.831 290 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 290 T C -0.557 174.113 174.700 -0.051 0.000 1.070 290 T CA -0.843 61.205 62.100 -0.086 0.000 1.010 290 T CB 1.612 70.438 68.868 -0.071 0.000 1.264 290 T HN 0.719 nan 8.240 nan 0.000 0.532 291 K N 1.658 122.042 120.400 -0.026 0.000 2.682 291 K HA 0.455 4.775 4.320 -0.000 0.000 0.189 291 K C -2.644 173.945 176.600 -0.018 0.000 1.062 291 K CA -1.647 54.638 56.287 -0.003 0.000 0.997 291 K CB 0.070 32.585 32.500 0.026 0.000 1.405 291 K HN 0.382 nan 8.250 nan 0.000 0.588 292 P HA -0.026 nan 4.420 nan 0.000 0.272 292 P C -0.843 176.433 177.300 -0.040 0.000 1.230 292 P CA -0.675 62.398 63.100 -0.045 0.000 0.788 292 P CB 0.772 32.432 31.700 -0.067 0.000 0.949 293 V N -1.030 118.878 119.914 -0.010 0.000 2.539 293 V HA 0.603 4.723 4.120 -0.000 0.000 0.292 293 V C -2.069 174.042 176.094 0.029 0.000 1.045 293 V CA -2.127 60.175 62.300 0.003 0.000 0.945 293 V CB 0.740 32.569 31.823 0.011 0.000 0.993 293 V HN 0.474 nan 8.190 nan 0.000 0.464 294 P HA 0.242 nan 4.420 nan 0.000 0.275 294 P C -0.939 176.487 177.300 0.211 0.000 1.266 294 P CA -0.104 63.051 63.100 0.093 0.000 0.793 294 P CB 0.570 32.184 31.700 -0.144 0.000 1.074 295 H N -0.510 118.697 119.070 0.228 0.000 2.375 295 H HA 0.349 4.905 4.556 -0.000 0.000 0.230 295 H C -0.012 175.449 175.328 0.221 0.000 1.511 295 H CA -0.343 55.805 56.048 0.168 0.000 1.215 295 H CB -1.256 28.587 29.762 0.133 0.000 1.580 295 H HN 0.167 nan 8.280 nan 0.000 0.537 296 L N 1.578 122.889 121.223 0.147 0.000 2.543 296 L HA 0.055 4.395 4.340 -0.000 0.000 0.285 296 L C 0.926 177.846 176.870 0.083 0.000 1.236 296 L CA 0.719 55.642 54.840 0.138 0.000 0.871 296 L CB 0.426 42.493 42.059 0.013 0.000 1.121 296 L HN 0.466 nan 8.230 nan 0.000 0.501 297 R N 0.000 120.575 120.500 0.125 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 56.150 56.100 0.083 0.000 0.921 297 R CB 0.000 30.356 30.300 0.094 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535