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 2y7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAGKLPEGW VIAPVSTVTT LIRGVTYKKE QAINYLKDDY LPLIRANNIQ DATA SEQUENCE NGKFDTTDLV FVPKNLVKES QKISPEDIVI AMSSGSKSVV GKSAHQHLPF DATA SEQUENCE ECSFGAFCGV LRPEKLIFSG FIAHFTKSSL YRNKISSLSA GANINNIKPA DATA SEQUENCE SFDLINIPIP PLAEQKIIAE KLDTLLAQVD STKARFEQIP QILKRFRQAV DATA SEQUENCE LGGAVNGKLT EKWRNFEPQH SVFKKLNFES ILTELRNGLS SKPNESGVGH DATA SEQUENCE PILRISSVRA GHVDQNDIRF LECSESELNR HKLQDGDLLF TRYNGSLEFV DATA SEQUENCE GVCGLLKKLQ HQNLLYPDKL IRARLTKDAL PEYIEIFFSS PSARNAMMNC DATA SEQUENCE VKTTSGQKGI SGKDIKSQVV LLPPVKEQAE IVRRVEQLFA YADTIEKQVN DATA SEQUENCE NALARVNNLT QSILAKAFRG ELTAQWRAEN PDLISGENSA AALLEKIKAE DATA SEQUENCE RAASGGKKAS RKKS 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 S N 2.227 117.949 115.700 0.037 0.000 4.436 2 S HA 0.642 5.116 4.470 0.007 0.000 0.207 2 S C 0.796 175.421 174.600 0.041 0.000 1.209 2 S CA 0.681 58.902 58.200 0.035 0.000 1.086 2 S CB -0.196 63.027 63.200 0.038 0.000 2.036 2 S HN 1.026 nan 8.310 nan 0.000 0.627 3 A N 0.620 123.473 122.820 0.054 0.000 1.908 3 A HA 0.461 4.785 4.320 0.007 0.000 0.218 3 A C 1.242 178.867 177.584 0.069 0.000 1.181 3 A CA 1.988 54.063 52.037 0.063 0.000 0.627 3 A CB -1.249 17.806 19.000 0.092 0.000 0.818 3 A HN 1.335 nan 8.150 nan 0.000 0.445 4 G N -2.002 106.850 108.800 0.085 0.000 2.645 4 G HA2 0.484 4.448 3.960 0.007 0.000 0.292 4 G HA3 0.484 4.448 3.960 0.007 0.000 0.292 4 G C -1.383 173.564 174.900 0.078 0.000 1.415 4 G CA -0.842 44.306 45.100 0.080 0.000 0.785 4 G HN -0.018 nan 8.290 nan 0.000 0.483 5 K N 0.303 120.741 120.400 0.064 0.000 2.447 5 K HA 0.238 4.562 4.320 0.007 0.000 0.281 5 K C -0.504 176.143 176.600 0.079 0.000 1.031 5 K CA 0.091 56.411 56.287 0.054 0.000 1.019 5 K CB 1.041 33.561 32.500 0.033 0.000 0.918 5 K HN 0.421 nan 8.250 nan 0.000 0.476 6 L N 4.962 126.225 121.223 0.068 0.000 2.401 6 L HA 0.486 4.830 4.340 0.007 0.000 0.266 6 L C -2.241 174.649 176.870 0.033 0.000 0.991 6 L CA -1.920 52.969 54.840 0.081 0.000 0.818 6 L CB 2.441 44.554 42.059 0.089 0.000 1.321 6 L HN 0.448 nan 8.230 nan 0.000 0.413 7 P HA 0.112 nan 4.420 nan 0.000 0.274 7 P C -0.117 177.191 177.300 0.014 0.000 1.256 7 P CA -0.265 62.800 63.100 -0.058 0.000 0.795 7 P CB 0.817 32.390 31.700 -0.212 0.000 1.038 8 E N 0.909 121.125 120.200 0.027 0.000 2.058 8 E HA -0.168 4.186 4.350 0.007 0.000 0.194 8 E C 2.014 178.705 176.600 0.153 0.000 0.997 8 E CA 2.277 58.721 56.400 0.072 0.000 0.801 8 E CB -1.300 28.433 29.700 0.056 0.000 0.746 8 E HN 0.580 nan 8.360 nan 0.000 0.450 9 G N -0.242 108.709 108.800 0.252 0.000 2.422 9 G HA2 -0.176 3.787 3.960 0.007 0.000 0.218 9 G HA3 -0.176 3.787 3.960 0.007 0.000 0.218 9 G C 0.441 175.726 174.900 0.641 0.000 1.146 9 G CA 0.391 45.795 45.100 0.507 0.000 0.769 9 G HN 0.255 nan 8.290 nan 0.000 0.547 10 W N -0.760 120.517 121.300 -0.040 0.000 2.253 10 W HA 0.540 5.203 4.660 0.006 0.000 0.348 10 W C -0.463 175.991 176.519 -0.107 0.000 1.229 10 W CA -1.026 56.253 57.345 -0.109 0.000 1.335 10 W CB 1.449 30.784 29.460 -0.208 0.000 1.165 10 W HN -0.215 nan 8.180 nan 0.000 0.631 11 V N 2.016 121.981 119.914 0.085 0.000 2.960 11 V HA 0.386 4.510 4.120 0.007 0.000 0.315 11 V C -0.496 175.574 176.094 -0.040 0.000 1.087 11 V CA -1.034 61.266 62.300 -0.000 0.000 0.982 11 V CB 2.076 33.862 31.823 -0.060 0.000 1.039 11 V HN 0.191 nan 8.190 nan 0.000 0.437 12 I N 2.535 123.085 120.570 -0.033 0.000 2.339 12 I HA 0.763 4.937 4.170 0.007 0.000 0.290 12 I C 0.300 176.381 176.117 -0.059 0.000 0.994 12 I CA 0.033 61.307 61.300 -0.045 0.000 1.191 12 I CB 1.371 39.364 38.000 -0.010 0.000 1.343 12 I HN 0.770 nan 8.210 nan 0.000 0.458 13 A N 7.933 130.703 122.820 -0.084 0.000 2.498 13 A HA 0.973 5.297 4.320 0.007 0.000 0.298 13 A C -2.850 174.690 177.584 -0.075 0.000 1.075 13 A CA -1.612 50.377 52.037 -0.079 0.000 0.714 13 A CB 1.736 20.675 19.000 -0.101 0.000 1.299 13 A HN 0.403 nan 8.150 nan 0.000 0.407 14 P HA 0.252 nan 4.420 nan 0.000 0.276 14 P C 0.823 178.085 177.300 -0.064 0.000 1.244 14 P CA -0.227 62.837 63.100 -0.060 0.000 0.801 14 P CB 0.987 32.659 31.700 -0.046 0.000 1.006 15 V N 0.941 120.810 119.914 -0.074 0.000 2.427 15 V HA -0.189 3.935 4.120 0.007 0.000 0.248 15 V C 2.737 178.828 176.094 -0.005 0.000 1.051 15 V CA 2.518 64.790 62.300 -0.047 0.000 1.048 15 V CB -1.212 30.564 31.823 -0.078 0.000 0.666 15 V HN 0.680 nan 8.190 nan 0.000 0.456 16 S N -0.584 115.112 115.700 -0.006 0.000 2.359 16 S HA -0.273 4.201 4.470 0.007 0.000 0.224 16 S C 2.268 176.868 174.600 0.000 0.000 1.035 16 S CA 2.556 60.767 58.200 0.018 0.000 1.018 16 S CB -0.437 62.772 63.200 0.014 0.000 0.876 16 S HN 0.649 nan 8.310 nan 0.000 0.448 17 T N 1.161 115.702 114.554 -0.020 0.000 2.746 17 T HA -0.101 4.253 4.350 0.007 0.000 0.267 17 T C 1.863 176.541 174.700 -0.037 0.000 1.039 17 T CA 2.002 64.084 62.100 -0.030 0.000 1.142 17 T CB -0.685 68.159 68.868 -0.041 0.000 0.866 17 T HN 0.434 nan 8.240 nan 0.000 0.444 18 V N -0.298 119.589 119.914 -0.045 0.000 2.427 18 V HA 0.114 4.238 4.120 0.007 0.000 0.248 18 V C 1.679 177.752 176.094 -0.036 0.000 1.051 18 V CA 1.599 63.865 62.300 -0.057 0.000 1.048 18 V CB -1.442 30.337 31.823 -0.073 0.000 0.666 18 V HN 0.455 nan 8.190 nan 0.000 0.456 19 T N -0.175 114.376 114.554 -0.005 0.000 2.845 19 T HA 0.303 4.657 4.350 0.007 0.000 0.288 19 T C 1.040 175.744 174.700 0.008 0.000 0.980 19 T CA 0.630 62.739 62.100 0.015 0.000 1.071 19 T CB 1.302 70.205 68.868 0.059 0.000 0.941 19 T HN 0.544 nan 8.240 nan 0.000 0.487 20 T N 4.296 118.851 114.554 0.001 0.000 2.737 20 T HA 0.199 4.553 4.350 0.007 0.000 0.265 20 T C 0.435 175.139 174.700 0.007 0.000 1.038 20 T CA 0.993 63.092 62.100 -0.001 0.000 1.144 20 T CB -0.254 68.611 68.868 -0.004 0.000 0.866 20 T HN 0.520 nan 8.240 nan 0.000 0.434 21 L N 0.853 122.083 121.223 0.012 0.000 2.455 21 L HA 0.598 4.942 4.340 0.007 0.000 0.264 21 L C -1.355 175.523 176.870 0.013 0.000 0.968 21 L CA -0.924 53.923 54.840 0.012 0.000 0.827 21 L CB 2.596 44.659 42.059 0.006 0.000 1.317 21 L HN 0.094 nan 8.230 nan 0.000 0.407 22 I N 3.292 123.872 120.570 0.017 0.000 2.499 22 I HA 0.597 4.771 4.170 0.007 0.000 0.288 22 I C -0.660 175.451 176.117 -0.009 0.000 1.048 22 I CA -0.609 60.696 61.300 0.008 0.000 1.062 22 I CB 1.817 39.854 38.000 0.061 0.000 1.238 22 I HN 0.519 nan 8.210 nan 0.000 0.426 23 R N 3.085 123.562 120.500 -0.040 0.000 2.716 23 R HA 0.593 4.937 4.340 0.007 0.000 0.271 23 R C -0.407 175.854 176.300 -0.065 0.000 1.028 23 R CA -0.881 55.197 56.100 -0.038 0.000 0.883 23 R CB 1.700 31.984 30.300 -0.026 0.000 1.250 23 R HN 0.740 nan 8.270 nan 0.000 0.465 24 G N -0.099 108.667 108.800 -0.057 0.000 2.583 24 G HA2 0.647 4.611 3.960 0.007 0.000 0.280 24 G HA3 0.647 4.611 3.960 0.007 0.000 0.280 24 G C -0.701 174.158 174.900 -0.067 0.000 1.376 24 G CA -0.294 44.762 45.100 -0.074 0.000 1.043 24 G HN 0.233 nan 8.290 nan 0.000 0.538 25 V N -2.300 117.573 119.914 -0.070 0.000 3.103 25 V HA 0.808 4.931 4.120 0.007 0.000 0.311 25 V C 0.057 176.148 176.094 -0.004 0.000 1.322 25 V CA -0.488 61.774 62.300 -0.063 0.000 1.063 25 V CB 1.573 33.330 31.823 -0.110 0.000 1.090 25 V HN 0.986 nan 8.190 nan 0.000 0.462 26 T N -1.190 113.372 114.554 0.013 0.000 2.654 26 T HA 0.643 4.997 4.350 0.007 0.000 0.289 26 T C -2.213 172.572 174.700 0.141 0.000 1.062 26 T CA -0.280 61.874 62.100 0.089 0.000 1.041 26 T CB 1.597 70.494 68.868 0.048 0.000 1.417 26 T HN 0.620 nan 8.240 nan 0.000 0.510 27 Y N 2.034 122.346 120.300 0.020 0.000 2.429 27 Y HA 0.618 5.175 4.550 0.011 0.000 0.342 27 Y C -0.082 175.802 175.900 -0.027 0.000 1.004 27 Y CA -1.017 57.080 58.100 -0.005 0.000 1.075 27 Y CB 1.104 39.562 38.460 -0.004 0.000 1.214 27 Y HN 0.542 nan 8.280 nan 0.000 0.455 28 K N 3.722 123.614 120.400 -0.847 0.000 2.109 28 K HA 0.279 4.603 4.320 0.007 0.000 0.243 28 K C -0.991 175.206 176.600 -0.673 0.000 1.006 28 K CA -0.920 54.993 56.287 -0.622 0.000 0.917 28 K CB 0.822 33.059 32.500 -0.439 0.000 1.081 28 K HN 0.714 nan 8.250 nan 0.000 0.468 29 K N 1.248 121.362 120.400 -0.477 0.000 2.378 29 K HA -0.054 4.270 4.320 0.007 0.000 0.288 29 K C 0.829 177.349 176.600 -0.134 0.000 1.057 29 K CA 0.215 56.374 56.287 -0.213 0.000 0.971 29 K CB 0.390 32.827 32.500 -0.105 0.000 0.975 29 K HN 0.718 nan 8.250 nan 0.000 0.475 30 E N 3.360 123.576 120.200 0.026 0.000 2.150 30 E HA -0.262 4.092 4.350 0.007 0.000 0.193 30 E C 1.586 178.259 176.600 0.121 0.000 0.985 30 E CA 1.080 57.551 56.400 0.120 0.000 0.814 30 E CB 0.210 30.066 29.700 0.260 0.000 0.752 30 E HN 0.801 nan 8.360 nan 0.000 0.466 31 Q N 0.504 120.372 119.800 0.113 0.000 2.096 31 Q HA -0.093 4.251 4.340 0.007 0.000 0.204 31 Q C 0.301 176.371 176.000 0.116 0.000 0.982 31 Q CA 1.040 56.904 55.803 0.101 0.000 0.850 31 Q CB -0.181 28.608 28.738 0.085 0.000 0.901 31 Q HN 0.233 nan 8.270 nan 0.000 0.422 32 A N 0.852 123.787 122.820 0.191 0.000 2.488 32 A HA 0.067 4.391 4.320 0.007 0.000 0.249 32 A C 0.843 178.504 177.584 0.127 0.000 1.083 32 A CA -0.105 52.035 52.037 0.172 0.000 0.768 32 A CB 0.112 19.263 19.000 0.251 0.000 1.017 32 A HN 0.642 nan 8.150 nan 0.000 0.496 33 I N 2.309 122.889 120.570 0.017 0.000 2.286 33 I HA -0.228 3.946 4.170 0.007 0.000 0.245 33 I C 1.868 177.951 176.117 -0.056 0.000 1.104 33 I CA 1.668 62.966 61.300 -0.003 0.000 1.397 33 I CB -0.128 37.861 38.000 -0.019 0.000 1.072 33 I HN 0.905 nan 8.210 nan 0.000 0.417 34 N N -0.357 118.238 118.700 -0.175 0.000 2.149 34 N HA -0.245 4.498 4.740 0.007 0.000 0.188 34 N C 1.620 176.973 175.510 -0.261 0.000 1.019 34 N CA 1.570 54.469 53.050 -0.252 0.000 0.857 34 N CB -0.239 38.022 38.487 -0.377 0.000 0.997 34 N HN 0.337 nan 8.380 nan 0.000 0.426 35 Y N 0.877 121.115 120.300 -0.104 0.000 2.128 35 Y HA -0.121 4.433 4.550 0.007 0.000 0.284 35 Y C 2.125 177.907 175.900 -0.197 0.000 1.154 35 Y CA 0.785 58.776 58.100 -0.182 0.000 1.149 35 Y CB -0.380 37.980 38.460 -0.167 0.000 0.976 35 Y HN 0.072 nan 8.280 nan 0.000 0.505 36 L N 0.227 121.484 121.223 0.056 0.000 2.109 36 L HA -0.090 4.254 4.340 0.007 0.000 0.207 36 L C 1.087 177.954 176.870 -0.005 0.000 1.086 36 L CA 0.956 55.812 54.840 0.027 0.000 0.760 36 L CB -1.237 40.859 42.059 0.061 0.000 0.910 36 L HN 0.149 nan 8.230 nan 0.000 0.437 37 K N 1.302 121.689 120.400 -0.021 0.000 2.524 37 K HA -0.124 4.200 4.320 0.007 0.000 0.279 37 K C -0.422 176.164 176.600 -0.023 0.000 0.993 37 K CA 0.098 56.371 56.287 -0.023 0.000 1.030 37 K CB 0.221 32.697 32.500 -0.040 0.000 0.891 37 K HN 0.102 nan 8.250 nan 0.000 0.488 38 D N 2.584 122.982 120.400 -0.005 0.000 2.980 38 D HA -0.223 4.421 4.640 0.007 0.000 0.218 38 D C -1.086 175.225 176.300 0.019 0.000 1.225 38 D CA 1.335 55.340 54.000 0.008 0.000 0.804 38 D CB -0.547 40.255 40.800 0.003 0.000 0.906 38 D HN 0.606 nan 8.370 nan 0.000 0.396 39 D N -0.895 119.524 120.400 0.031 0.000 2.498 39 D HA 0.300 4.944 4.640 0.007 0.000 0.247 39 D C 0.413 176.771 176.300 0.096 0.000 1.070 39 D CA -0.757 53.274 54.000 0.052 0.000 0.842 39 D CB 0.818 41.628 40.800 0.017 0.000 1.361 39 D HN 0.080 nan 8.370 nan 0.000 0.484 40 Y N 3.588 123.901 120.300 0.021 0.000 2.220 40 Y HA 0.207 4.761 4.550 0.007 0.000 0.291 40 Y C 0.270 176.212 175.900 0.071 0.000 1.129 40 Y CA 0.821 58.946 58.100 0.040 0.000 1.161 40 Y CB 0.225 38.705 38.460 0.032 0.000 0.997 40 Y HN 0.411 nan 8.280 nan 0.000 0.522 41 L N 3.056 124.382 121.223 0.171 0.000 2.312 41 L HA 0.360 4.704 4.340 0.007 0.000 0.281 41 L C -2.391 174.555 176.870 0.127 0.000 1.070 41 L CA -2.237 52.699 54.840 0.161 0.000 0.805 41 L CB 1.141 43.372 42.059 0.287 0.000 1.174 41 L HN -0.040 nan 8.230 nan 0.000 0.434 42 P HA 0.185 nan 4.420 nan 0.000 0.274 42 P C -1.260 176.114 177.300 0.124 0.000 1.231 42 P CA -0.408 62.758 63.100 0.110 0.000 0.790 42 P CB 1.506 33.280 31.700 0.123 0.000 0.951 43 L N 3.658 124.952 121.223 0.119 0.000 2.362 43 L HA 0.613 4.957 4.340 0.007 0.000 0.271 43 L C -0.530 176.353 176.870 0.022 0.000 1.002 43 L CA -0.961 53.910 54.840 0.051 0.000 0.818 43 L CB 1.365 43.492 42.059 0.112 0.000 1.298 43 L HN 0.328 nan 8.230 nan 0.000 0.420 44 I N 0.933 121.433 120.570 -0.117 0.000 2.740 44 I HA 0.729 4.903 4.170 0.007 0.000 0.303 44 I C -0.635 175.378 176.117 -0.174 0.000 1.044 44 I CA -0.795 60.387 61.300 -0.196 0.000 1.064 44 I CB 2.160 39.806 38.000 -0.591 0.000 1.249 44 I HN 0.626 nan 8.210 nan 0.000 0.433 45 R N 2.513 122.972 120.500 -0.068 0.000 2.950 45 R HA 0.678 5.021 4.340 0.007 0.000 0.253 45 R C 0.805 177.391 176.300 0.477 0.000 1.168 45 R CA -0.419 55.830 56.100 0.247 0.000 1.014 45 R CB 1.699 32.001 30.300 0.003 0.000 1.228 45 R HN 0.829 nan 8.270 nan 0.000 0.487 46 A N 0.756 124.158 122.820 0.970 0.000 1.940 46 A HA -0.201 4.123 4.320 0.007 0.000 0.219 46 A C 1.465 179.356 177.584 0.513 0.000 1.176 46 A CA 1.975 54.563 52.037 0.919 0.000 0.631 46 A CB -0.830 18.489 19.000 0.532 0.000 0.814 46 A HN 0.805 nan 8.150 nan 0.000 0.446 47 N N 0.042 118.931 118.700 0.315 0.000 2.223 47 N HA -0.173 4.570 4.740 0.007 0.000 0.185 47 N C 1.444 177.094 175.510 0.234 0.000 1.016 47 N CA 1.460 54.634 53.050 0.206 0.000 0.863 47 N CB -0.317 38.246 38.487 0.128 0.000 0.983 47 N HN 0.644 nan 8.380 nan 0.000 0.429 48 N N 0.746 119.625 118.700 0.298 0.000 2.069 48 N HA -0.090 4.653 4.740 0.007 0.000 0.191 48 N C 1.511 177.251 175.510 0.384 0.000 1.031 48 N CA 0.971 54.229 53.050 0.347 0.000 0.852 48 N CB -0.084 38.713 38.487 0.516 0.000 1.018 48 N HN 0.218 nan 8.380 nan 0.000 0.423 49 I N 0.670 121.495 120.570 0.425 0.000 2.226 49 I HA -0.259 3.915 4.170 0.007 0.000 0.245 49 I C 2.115 178.353 176.117 0.202 0.000 1.100 49 I CA 0.931 62.428 61.300 0.328 0.000 1.374 49 I CB -0.270 37.886 38.000 0.260 0.000 1.057 49 I HN 0.226 nan 8.210 nan 0.000 0.413 50 Q N 0.646 120.549 119.800 0.171 0.000 2.096 50 Q HA -0.112 4.232 4.340 0.007 0.000 0.204 50 Q C 0.520 176.575 176.000 0.092 0.000 0.982 50 Q CA 1.017 56.883 55.803 0.106 0.000 0.850 50 Q CB -0.621 28.172 28.738 0.091 0.000 0.901 50 Q HN 0.465 nan 8.270 nan 0.000 0.422 51 N N 1.162 119.924 118.700 0.103 0.000 2.555 51 N HA 0.270 5.014 4.740 0.007 0.000 0.244 51 N C 0.422 175.969 175.510 0.061 0.000 1.114 51 N CA 0.872 53.962 53.050 0.066 0.000 0.963 51 N CB 0.489 39.005 38.487 0.048 0.000 1.276 51 N HN 0.313 nan 8.380 nan 0.000 0.510 52 G N 1.349 110.181 108.800 0.053 0.000 2.641 52 G HA2 -0.318 3.646 3.960 0.007 0.000 0.254 52 G HA3 -0.318 3.646 3.960 0.007 0.000 0.254 52 G C -0.074 174.875 174.900 0.082 0.000 1.315 52 G CA -0.326 44.802 45.100 0.047 0.000 0.907 52 G HN 0.612 nan 8.290 nan 0.000 0.572 53 K N -0.931 119.518 120.400 0.082 0.000 2.168 53 K HA 0.470 4.794 4.320 0.007 0.000 0.258 53 K C -0.124 176.574 176.600 0.163 0.000 1.010 53 K CA -0.505 55.871 56.287 0.148 0.000 0.929 53 K CB 0.328 32.924 32.500 0.160 0.000 0.998 53 K HN 0.435 nan 8.250 nan 0.000 0.479 54 F N 3.793 123.816 119.950 0.122 0.000 2.567 54 F HA 0.066 4.596 4.527 0.005 0.000 0.352 54 F C 0.657 176.514 175.800 0.095 0.000 1.229 54 F CA -0.158 57.896 58.000 0.090 0.000 1.228 54 F CB 0.142 39.182 39.000 0.066 0.000 1.568 54 F HN 0.682 nan 8.300 nan 0.000 0.634 55 D N 1.305 121.543 120.400 -0.270 0.000 2.162 55 D HA -0.036 4.607 4.640 0.007 0.000 0.205 55 D C 0.873 176.884 176.300 -0.482 0.000 0.964 55 D CA 1.160 55.023 54.000 -0.227 0.000 0.847 55 D CB 0.392 41.106 40.800 -0.143 0.000 0.988 55 D HN 0.443 nan 8.370 nan 0.000 0.480 56 T N -3.032 111.063 114.554 -0.764 0.000 2.942 56 T HA 0.543 4.897 4.350 0.007 0.000 0.289 56 T C -0.220 174.026 174.700 -0.757 0.000 1.044 56 T CA -0.795 60.967 62.100 -0.564 0.000 1.023 56 T CB 1.965 70.657 68.868 -0.293 0.000 1.123 56 T HN -0.118 nan 8.240 nan 0.000 0.512 57 T N 0.669 115.092 114.554 -0.217 0.000 2.812 57 T HA 0.316 4.670 4.350 0.007 0.000 0.282 57 T C 0.878 175.601 174.700 0.039 0.000 0.990 57 T CA -0.556 61.590 62.100 0.076 0.000 0.960 57 T CB 0.919 69.912 68.868 0.207 0.000 0.948 57 T HN 0.776 nan 8.240 nan 0.000 0.438 58 D N 5.189 125.632 120.400 0.073 0.000 2.103 58 D HA -0.009 4.635 4.640 0.007 0.000 0.199 58 D C 0.774 177.108 176.300 0.056 0.000 0.978 58 D CA 0.817 54.846 54.000 0.048 0.000 0.829 58 D CB 0.075 40.908 40.800 0.055 0.000 0.981 58 D HN 0.438 nan 8.370 nan 0.000 0.464 59 L N -0.098 121.173 121.223 0.081 0.000 2.298 59 L HA 0.526 4.870 4.340 0.007 0.000 0.268 59 L C -0.396 176.536 176.870 0.103 0.000 1.010 59 L CA -1.243 53.648 54.840 0.086 0.000 0.812 59 L CB 2.464 44.583 42.059 0.100 0.000 1.331 59 L HN -0.205 nan 8.230 nan 0.000 0.450 60 V N 0.518 120.500 119.914 0.113 0.000 2.735 60 V HA 0.437 4.560 4.120 0.007 0.000 0.310 60 V C -1.255 174.954 176.094 0.192 0.000 1.061 60 V CA -0.588 61.786 62.300 0.123 0.000 0.913 60 V CB 2.073 33.938 31.823 0.071 0.000 1.005 60 V HN 0.475 nan 8.190 nan 0.000 0.428 61 F N 3.956 123.932 119.950 0.043 0.000 2.539 61 F HA 0.699 5.229 4.527 0.006 0.000 0.328 61 F C -0.393 175.447 175.800 0.066 0.000 1.148 61 F CA -0.560 57.467 58.000 0.044 0.000 0.940 61 F CB 1.488 40.503 39.000 0.026 0.000 1.194 61 F HN 0.307 nan 8.300 nan 0.000 0.438 62 V N 8.695 128.249 119.914 -0.599 0.000 2.811 62 V HA 0.133 4.257 4.120 0.007 0.000 0.302 62 V C -1.572 174.202 176.094 -0.533 0.000 1.063 62 V CA -0.902 61.163 62.300 -0.392 0.000 1.088 62 V CB 1.168 32.842 31.823 -0.248 0.000 0.982 62 V HN 0.682 nan 8.190 nan 0.000 0.485 63 P HA -0.098 nan 4.420 nan 0.000 0.220 63 P C 1.558 178.826 177.300 -0.052 0.000 1.148 63 P CA 0.932 64.008 63.100 -0.040 0.000 0.803 63 P CB 0.208 31.922 31.700 0.023 0.000 0.782 64 K N 0.066 120.415 120.400 -0.085 0.000 2.057 64 K HA -0.184 4.140 4.320 0.007 0.000 0.207 64 K C 2.008 178.642 176.600 0.057 0.000 1.049 64 K CA 1.612 57.883 56.287 -0.028 0.000 0.931 64 K CB -0.515 31.938 32.500 -0.079 0.000 0.714 64 K HN 0.014 nan 8.250 nan 0.000 0.440 65 N N 0.024 118.714 118.700 -0.018 0.000 2.166 65 N HA -0.176 4.568 4.740 0.007 0.000 0.186 65 N C 1.936 177.499 175.510 0.089 0.000 1.019 65 N CA 0.625 53.708 53.050 0.055 0.000 0.856 65 N CB 0.002 38.149 38.487 -0.567 0.000 0.993 65 N HN 0.123 nan 8.380 nan 0.000 0.426 66 L N 0.814 122.079 121.223 0.070 0.000 2.046 66 L HA -0.111 4.233 4.340 0.007 0.000 0.208 66 L C 2.025 179.046 176.870 0.250 0.000 1.077 66 L CA 1.314 56.476 54.840 0.536 0.000 0.747 66 L CB -0.514 41.824 42.059 0.465 0.000 0.896 66 L HN 0.004 nan 8.230 nan 0.000 0.432 67 V N -0.274 119.726 119.914 0.142 0.000 2.295 67 V HA -0.324 3.800 4.120 0.007 0.000 0.246 67 V C 2.561 178.710 176.094 0.093 0.000 1.049 67 V CA 2.245 64.603 62.300 0.096 0.000 1.024 67 V CB -0.720 31.143 31.823 0.068 0.000 0.648 67 V HN 0.454 nan 8.190 nan 0.000 0.447 68 K N -0.204 120.262 120.400 0.110 0.000 2.148 68 K HA -0.082 4.242 4.320 0.007 0.000 0.204 68 K C 1.166 177.787 176.600 0.035 0.000 1.050 68 K CA 0.656 56.989 56.287 0.076 0.000 0.942 68 K CB 0.046 32.612 32.500 0.110 0.000 0.724 68 K HN 0.540 nan 8.250 nan 0.000 0.446 69 E N -0.058 120.184 120.200 0.070 0.000 2.283 69 E HA 0.048 4.402 4.350 0.007 0.000 0.267 69 E C 0.333 176.949 176.600 0.027 0.000 1.045 69 E CA -0.166 56.254 56.400 0.032 0.000 0.884 69 E CB 1.555 31.294 29.700 0.066 0.000 1.106 69 E HN -0.090 nan 8.360 nan 0.000 0.408 70 S N 2.130 117.825 115.700 -0.008 0.000 2.453 70 S HA -0.139 4.335 4.470 0.007 0.000 0.231 70 S C 0.742 175.321 174.600 -0.034 0.000 1.005 70 S CA 0.460 58.655 58.200 -0.009 0.000 0.949 70 S CB -0.013 63.184 63.200 -0.005 0.000 0.774 70 S HN 0.554 nan 8.310 nan 0.000 0.510 71 Q N 1.581 121.328 119.800 -0.088 0.000 2.333 71 Q HA 0.037 4.381 4.340 0.007 0.000 0.299 71 Q C -0.250 175.689 176.000 -0.100 0.000 1.067 71 Q CA 0.464 56.165 55.803 -0.171 0.000 0.943 71 Q CB 0.353 28.820 28.738 -0.452 0.000 1.233 71 Q HN 0.558 nan 8.270 nan 0.000 0.401 72 K N 2.436 122.785 120.400 -0.086 0.000 2.395 72 K HA 0.559 4.883 4.320 0.007 0.000 0.245 72 K C -0.973 175.618 176.600 -0.016 0.000 1.017 72 K CA -0.941 55.331 56.287 -0.026 0.000 0.852 72 K CB 0.986 33.478 32.500 -0.013 0.000 1.311 72 K HN 0.482 nan 8.250 nan 0.000 0.452 73 I N 1.494 122.085 120.570 0.035 0.000 2.395 73 I HA 0.125 4.299 4.170 0.007 0.000 0.289 73 I C -0.011 176.176 176.117 0.118 0.000 1.023 73 I CA -0.324 61.029 61.300 0.088 0.000 1.350 73 I CB 1.690 39.750 38.000 0.100 0.000 1.409 73 I HN 0.630 nan 8.210 nan 0.000 0.507 74 S N 7.477 123.256 115.700 0.132 0.000 2.593 74 S HA 0.606 5.079 4.470 0.007 0.000 0.297 74 S C -2.521 172.185 174.600 0.176 0.000 1.112 74 S CA -1.719 56.536 58.200 0.090 0.000 1.043 74 S CB 1.539 64.704 63.200 -0.059 0.000 1.054 74 S HN 0.287 nan 8.310 nan 0.000 0.516 75 P HA 0.263 nan 4.420 nan 0.000 0.276 75 P C -0.669 176.283 177.300 -0.579 0.000 1.252 75 P CA -0.416 62.556 63.100 -0.214 0.000 0.802 75 P CB 0.436 32.205 31.700 0.116 0.000 1.035 76 E N -0.063 119.609 120.200 -0.880 0.000 2.371 76 E HA 0.058 4.412 4.350 0.007 0.000 0.257 76 E C -0.326 176.064 176.600 -0.350 0.000 1.134 76 E CA -0.287 55.779 56.400 -0.558 0.000 0.919 76 E CB -0.126 29.303 29.700 -0.452 0.000 1.025 76 E HN 0.384 nan 8.360 nan 0.000 0.438 77 D N 0.643 120.822 120.400 -0.369 0.000 2.697 77 D HA -0.205 4.439 4.640 0.007 0.000 0.238 77 D C -0.979 175.085 176.300 -0.393 0.000 1.152 77 D CA 0.891 54.693 54.000 -0.330 0.000 0.666 77 D CB -1.116 39.730 40.800 0.078 0.000 1.037 77 D HN 0.299 nan 8.370 nan 0.000 0.423 78 I N -0.576 119.631 120.570 -0.605 0.000 2.569 78 I HA 0.353 4.527 4.170 0.007 0.000 0.296 78 I C -0.006 175.924 176.117 -0.311 0.000 1.028 78 I CA -0.949 60.159 61.300 -0.321 0.000 1.082 78 I CB 1.639 39.497 38.000 -0.237 0.000 1.264 78 I HN -0.236 nan 8.210 nan 0.000 0.429 79 V N 7.672 127.516 119.914 -0.118 0.000 2.732 79 V HA 0.392 4.516 4.120 0.007 0.000 0.297 79 V C 0.065 176.100 176.094 -0.097 0.000 1.060 79 V CA -0.190 62.078 62.300 -0.053 0.000 1.038 79 V CB 1.539 33.373 31.823 0.019 0.000 1.003 79 V HN 0.558 nan 8.190 nan 0.000 0.481 80 I N 2.044 122.560 120.570 -0.090 0.000 2.969 80 I HA 0.848 5.022 4.170 0.007 0.000 0.307 80 I C -0.488 175.530 176.117 -0.165 0.000 1.149 80 I CA -0.573 60.659 61.300 -0.113 0.000 1.008 80 I CB 2.127 40.105 38.000 -0.037 0.000 1.232 80 I HN 0.757 nan 8.210 nan 0.000 0.435 81 A N 6.454 129.110 122.820 -0.274 0.000 2.527 81 A HA 0.842 5.166 4.320 0.007 0.000 0.293 81 A C -1.421 175.854 177.584 -0.516 0.000 1.117 81 A CA -0.725 51.107 52.037 -0.341 0.000 0.723 81 A CB 1.959 20.721 19.000 -0.397 0.000 1.313 81 A HN 0.659 nan 8.150 nan 0.000 0.411 82 M N 1.472 120.786 119.600 -0.478 0.000 2.243 82 M HA 0.269 4.753 4.480 0.007 0.000 0.324 82 M C 1.102 177.212 176.300 -0.317 0.000 1.031 82 M CA -0.515 54.428 55.300 -0.596 0.000 0.949 82 M CB 2.026 34.308 32.600 -0.530 0.000 1.615 82 M HN 0.869 nan 8.290 nan 0.000 0.430 83 S N 1.522 117.056 115.700 -0.278 0.000 2.345 83 S HA -0.028 4.446 4.470 0.007 0.000 0.220 83 S C 1.028 175.582 174.600 -0.076 0.000 1.031 83 S CA 1.221 59.340 58.200 -0.136 0.000 0.996 83 S CB 0.232 63.373 63.200 -0.098 0.000 0.882 83 S HN 0.754 nan 8.310 nan 0.000 0.445 84 S N -1.008 114.656 115.700 -0.060 0.000 2.713 84 S HA 0.527 5.001 4.470 0.007 0.000 0.277 84 S C 0.296 174.885 174.600 -0.018 0.000 1.168 84 S CA 0.250 58.443 58.200 -0.011 0.000 0.994 84 S CB 0.576 63.797 63.200 0.035 0.000 1.054 84 S HN 1.406 nan 8.310 nan 0.000 0.555 85 G N 0.854 109.656 108.800 0.003 0.000 2.473 85 G HA2 -0.069 3.895 3.960 0.007 0.000 0.289 85 G HA3 -0.069 3.895 3.960 0.007 0.000 0.289 85 G C -0.200 174.700 174.900 -0.001 0.000 1.084 85 G CA 0.429 45.532 45.100 0.006 0.000 1.215 85 G HN 0.916 nan 8.290 nan 0.000 0.527 86 S N -0.644 115.058 115.700 0.003 0.000 2.688 86 S HA 0.645 5.118 4.470 0.007 0.000 0.275 86 S C 0.210 174.814 174.600 0.007 0.000 1.175 86 S CA -0.655 57.548 58.200 0.006 0.000 0.818 86 S CB 0.908 64.113 63.200 0.009 0.000 1.157 86 S HN 0.440 nan 8.310 nan 0.000 0.482 87 K N 2.297 122.702 120.400 0.008 0.000 2.715 87 K HA 0.185 4.508 4.320 0.007 0.000 0.248 87 K C 0.952 177.554 176.600 0.004 0.000 1.276 87 K CA 0.586 56.876 56.287 0.005 0.000 1.209 87 K CB -0.404 32.099 32.500 0.005 0.000 1.509 87 K HN 0.789 nan 8.250 nan 0.000 0.261 88 S N -1.874 113.828 115.700 0.004 0.000 1.476 88 S HA -0.262 4.212 4.470 0.007 0.000 0.242 88 S C 1.102 175.705 174.600 0.004 0.000 0.711 88 S CA 1.375 59.577 58.200 0.003 0.000 1.268 88 S CB -1.112 62.088 63.200 -0.000 0.000 1.523 88 S HN 0.319 nan 8.310 nan 0.000 0.510 89 V N 1.800 121.716 119.914 0.003 0.000 3.635 89 V HA 0.300 4.424 4.120 0.007 0.000 0.266 89 V C 2.227 178.335 176.094 0.023 0.000 1.316 89 V CA 0.934 63.237 62.300 0.005 0.000 1.060 89 V CB 0.699 32.515 31.823 -0.011 0.000 0.820 89 V HN 0.634 nan 8.190 nan 0.000 0.447 90 V N 1.294 121.228 119.914 0.032 0.000 2.219 90 V HA 0.118 4.242 4.120 0.007 0.000 0.248 90 V C 1.296 177.465 176.094 0.125 0.000 1.053 90 V CA 1.856 64.199 62.300 0.072 0.000 1.009 90 V CB -1.411 30.450 31.823 0.063 0.000 0.636 90 V HN 0.864 nan 8.190 nan 0.000 0.445 91 G N -0.229 108.614 108.800 0.071 0.000 2.650 91 G HA2 0.069 4.033 3.960 0.007 0.000 0.686 91 G HA3 0.069 4.033 3.960 0.007 0.000 0.686 91 G C -1.040 173.874 174.900 0.023 0.000 1.205 91 G CA -0.071 45.066 45.100 0.061 0.000 0.781 91 G HN 0.592 nan 8.290 nan 0.000 0.648 92 K N -0.579 119.791 120.400 -0.051 0.000 2.433 92 K HA 0.912 5.236 4.320 0.007 0.000 0.252 92 K C -0.177 176.365 176.600 -0.097 0.000 1.015 92 K CA -0.043 56.203 56.287 -0.068 0.000 0.860 92 K CB 2.113 34.558 32.500 -0.091 0.000 1.359 92 K HN 1.317 nan 8.250 nan 0.000 0.452 93 S N 0.091 115.748 115.700 -0.072 0.000 2.618 93 S HA 0.938 5.412 4.470 0.007 0.000 0.277 93 S C -1.870 172.720 174.600 -0.016 0.000 1.138 93 S CA -0.002 58.159 58.200 -0.066 0.000 0.844 93 S CB 1.271 64.434 63.200 -0.062 0.000 1.127 93 S HN 0.919 nan 8.310 nan 0.000 0.474 94 A N 1.366 124.193 122.820 0.012 0.000 2.586 94 A HA 0.717 5.041 4.320 0.007 0.000 0.290 94 A C -1.780 175.863 177.584 0.098 0.000 1.086 94 A CA -0.530 51.554 52.037 0.079 0.000 0.665 94 A CB 0.991 20.068 19.000 0.129 0.000 1.279 94 A HN 1.015 nan 8.150 nan 0.000 0.423 95 H N 0.076 119.170 119.070 0.040 0.000 2.747 95 H HA 0.670 5.230 4.556 0.006 0.000 0.371 95 H C -0.592 174.756 175.328 0.034 0.000 1.161 95 H CA -0.189 55.852 56.048 -0.012 0.000 1.167 95 H CB 1.685 31.410 29.762 -0.061 0.000 1.732 95 H HN 0.706 nan 8.280 nan 0.000 0.544 96 Q N 3.015 122.620 119.800 -0.325 0.000 2.339 96 Q HA 0.252 4.596 4.340 0.007 0.000 0.268 96 Q C -0.562 175.390 176.000 -0.080 0.000 1.027 96 Q CA -0.788 54.992 55.803 -0.039 0.000 0.759 96 Q CB 1.415 30.083 28.738 -0.117 0.000 1.244 96 Q HN 0.793 nan 8.270 nan 0.000 0.464 97 H N 1.880 121.049 119.070 0.165 0.000 2.363 97 H HA 0.125 4.685 4.556 0.006 0.000 0.301 97 H C 0.451 175.811 175.328 0.053 0.000 1.074 97 H CA 0.733 56.857 56.048 0.127 0.000 1.354 97 H CB 0.308 30.142 29.762 0.120 0.000 1.397 97 H HN 0.448 nan 8.280 nan 0.000 0.516 98 L N 2.653 123.997 121.223 0.202 0.000 2.473 98 L HA 0.101 4.445 4.340 0.007 0.000 0.268 98 L C -1.615 175.286 176.870 0.052 0.000 1.215 98 L CA -1.930 52.988 54.840 0.131 0.000 0.823 98 L CB 0.225 42.370 42.059 0.144 0.000 1.099 98 L HN 0.145 nan 8.230 nan 0.000 0.483 99 P HA -0.117 nan 4.420 nan 0.000 0.271 99 P C -0.522 176.809 177.300 0.051 0.000 1.233 99 P CA -0.112 63.032 63.100 0.072 0.000 0.795 99 P CB 0.182 32.018 31.700 0.226 0.000 0.936 100 F N -0.344 119.639 119.950 0.054 0.000 2.623 100 F HA -0.011 4.520 4.527 0.006 0.000 0.381 100 F C 1.585 177.404 175.800 0.031 0.000 1.081 100 F CA 1.227 59.244 58.000 0.028 0.000 1.293 100 F CB -0.311 38.711 39.000 0.037 0.000 1.006 100 F HN 0.387 nan 8.300 nan 0.000 0.578 101 E N 1.501 121.768 120.200 0.111 0.000 2.459 101 E HA 0.658 5.012 4.350 0.007 0.000 0.275 101 E C -1.492 175.092 176.600 -0.027 0.000 0.987 101 E CA -0.751 55.674 56.400 0.042 0.000 0.828 101 E CB 1.933 31.606 29.700 -0.044 0.000 1.428 101 E HN 0.665 nan 8.360 nan 0.000 0.457 102 C N -0.094 119.157 119.300 -0.082 0.000 2.871 102 C HA 0.882 5.346 4.460 0.007 0.000 0.351 102 C C 0.143 174.981 174.990 -0.254 0.000 1.338 102 C CA -0.329 58.592 59.018 -0.162 0.000 1.686 102 C CB 1.514 29.119 27.740 -0.226 0.000 2.135 102 C HN 0.703 nan 8.230 nan 0.000 0.476 103 S N -1.251 114.284 115.700 -0.274 0.000 3.287 103 S HA 0.877 5.351 4.470 0.007 0.000 0.324 103 S C -1.546 172.980 174.600 -0.124 0.000 1.205 103 S CA -0.324 57.693 58.200 -0.306 0.000 1.020 103 S CB 0.718 63.637 63.200 -0.468 0.000 1.398 103 S HN 0.821 nan 8.310 nan 0.000 0.679 104 F N -1.071 118.781 119.950 -0.163 0.000 2.876 104 F HA 0.831 5.362 4.527 0.008 0.000 0.358 104 F C 1.335 177.170 175.800 0.058 0.000 1.209 104 F CA -0.216 57.767 58.000 -0.029 0.000 1.051 104 F CB -0.036 38.989 39.000 0.042 0.000 1.474 104 F HN 0.587 nan 8.300 nan 0.000 0.521 105 G N -0.067 108.854 108.800 0.202 0.000 2.418 105 G HA2 -0.044 3.919 3.960 0.007 0.000 0.217 105 G HA3 -0.044 3.919 3.960 0.007 0.000 0.217 105 G C 1.407 176.227 174.900 -0.133 0.000 1.158 105 G CA 1.116 46.254 45.100 0.063 0.000 0.771 105 G HN 0.961 nan 8.290 nan 0.000 0.545 106 A N 0.270 122.903 122.820 -0.311 0.000 1.902 106 A HA 0.240 4.564 4.320 0.007 0.000 0.217 106 A C 0.876 178.185 177.584 -0.458 0.000 1.181 106 A CA 0.355 52.218 52.037 -0.290 0.000 0.623 106 A CB -0.431 18.515 19.000 -0.090 0.000 0.818 106 A HN 0.195 nan 8.150 nan 0.000 0.443 107 F N -1.196 118.261 119.950 -0.821 0.000 2.459 107 F HA 0.388 4.918 4.527 0.005 0.000 0.346 107 F C 0.643 176.216 175.800 -0.378 0.000 1.128 107 F CA -0.557 57.121 58.000 -0.537 0.000 1.268 107 F CB 0.644 39.312 39.000 -0.553 0.000 1.161 107 F HN 0.120 nan 8.300 nan 0.000 0.583 108 C N 3.388 122.569 119.300 -0.198 0.000 2.397 108 C HA 0.788 5.251 4.460 0.007 0.000 0.325 108 C C 0.294 175.171 174.990 -0.189 0.000 1.201 108 C CA -0.488 58.408 59.018 -0.202 0.000 1.377 108 C CB -0.276 27.291 27.740 -0.288 0.000 2.038 108 C HN 1.006 nan 8.230 nan 0.000 0.457 109 G N 3.208 111.927 108.800 -0.134 0.000 2.476 109 G HA2 0.567 4.531 3.960 0.007 0.000 0.269 109 G HA3 0.567 4.531 3.960 0.007 0.000 0.269 109 G C -0.992 173.841 174.900 -0.111 0.000 1.195 109 G CA -0.177 44.851 45.100 -0.119 0.000 0.843 109 G HN 1.270 nan 8.290 nan 0.000 0.545 110 V N 2.552 122.412 119.914 -0.090 0.000 2.733 110 V HA 0.642 4.766 4.120 0.007 0.000 0.306 110 V C -0.969 175.113 176.094 -0.021 0.000 1.084 110 V CA -0.854 61.422 62.300 -0.040 0.000 0.905 110 V CB 1.745 33.561 31.823 -0.012 0.000 1.010 110 V HN 0.630 nan 8.190 nan 0.000 0.424 111 L N 7.139 128.361 121.223 -0.002 0.000 2.341 111 L HA 0.715 5.059 4.340 0.007 0.000 0.278 111 L C -0.244 176.631 176.870 0.008 0.000 1.005 111 L CA -0.909 53.930 54.840 -0.003 0.000 0.818 111 L CB 1.961 44.019 42.059 -0.001 0.000 1.259 111 L HN 0.699 nan 8.230 nan 0.000 0.418 112 R N 2.325 122.829 120.500 0.007 0.000 2.486 112 R HA 0.631 4.975 4.340 0.007 0.000 0.286 112 R C -2.920 173.362 176.300 -0.031 0.000 0.999 112 R CA -2.111 53.984 56.100 -0.007 0.000 0.993 112 R CB 0.369 30.667 30.300 -0.004 0.000 1.084 112 R HN 0.174 nan 8.270 nan 0.000 0.487 113 P HA 0.122 nan 4.420 nan 0.000 0.274 113 P C -0.691 176.552 177.300 -0.094 0.000 1.237 113 P CA -0.270 62.792 63.100 -0.063 0.000 0.793 113 P CB 0.490 32.150 31.700 -0.068 0.000 0.977 114 E N 1.738 121.890 120.200 -0.080 0.000 2.366 114 E HA -0.018 4.336 4.350 0.007 0.000 0.266 114 E C 0.335 176.846 176.600 -0.150 0.000 1.015 114 E CA 0.167 56.511 56.400 -0.094 0.000 0.906 114 E CB 0.024 29.693 29.700 -0.053 0.000 0.979 114 E HN 0.330 nan 8.360 nan 0.000 0.443 115 K N 0.539 120.797 120.400 -0.237 0.000 3.572 115 K HA -0.297 4.027 4.320 0.007 0.000 0.306 115 K C 1.078 177.460 176.600 -0.364 0.000 1.286 115 K CA 0.899 56.992 56.287 -0.324 0.000 1.010 115 K CB -0.942 31.451 32.500 -0.178 0.000 1.268 115 K HN 0.428 nan 8.250 nan 0.000 0.438 116 L N 0.672 121.725 121.223 -0.285 0.000 2.023 116 L HA 0.192 4.536 4.340 0.007 0.000 0.205 116 L C 0.634 177.305 176.870 -0.331 0.000 1.073 116 L CA 1.760 56.445 54.840 -0.258 0.000 0.745 116 L CB 0.161 42.114 42.059 -0.176 0.000 0.900 116 L HN 0.317 nan 8.230 nan 0.000 0.435 117 I N -1.880 118.485 120.570 -0.341 0.000 2.802 117 I HA 0.400 4.574 4.170 0.007 0.000 0.298 117 I C -1.222 174.701 176.117 -0.324 0.000 1.176 117 I CA -0.733 60.384 61.300 -0.305 0.000 1.025 117 I CB 1.708 39.632 38.000 -0.126 0.000 1.243 117 I HN -0.121 nan 8.210 nan 0.000 0.424 118 F N 4.342 124.316 119.950 0.040 0.000 2.379 118 F HA 0.381 4.912 4.527 0.006 0.000 0.332 118 F C 1.686 177.577 175.800 0.152 0.000 1.096 118 F CA 0.100 58.157 58.000 0.095 0.000 1.105 118 F CB 1.496 40.571 39.000 0.126 0.000 1.189 118 F HN 0.503 nan 8.300 nan 0.000 0.515 119 S N 1.390 117.296 115.700 0.343 0.000 2.368 119 S HA -0.103 4.371 4.470 0.007 0.000 0.224 119 S C 2.279 177.037 174.600 0.263 0.000 1.029 119 S CA 1.274 59.632 58.200 0.263 0.000 0.988 119 S CB -0.556 62.809 63.200 0.275 0.000 0.838 119 S HN 0.957 nan 8.310 nan 0.000 0.462 120 G N 0.636 109.594 108.800 0.263 0.000 2.418 120 G HA2 -0.197 3.767 3.960 0.007 0.000 0.217 120 G HA3 -0.197 3.767 3.960 0.007 0.000 0.217 120 G C 1.233 176.339 174.900 0.343 0.000 1.158 120 G CA 0.528 45.766 45.100 0.230 0.000 0.771 120 G HN 0.482 nan 8.290 nan 0.000 0.545 121 F N 0.916 121.028 119.950 0.271 0.000 2.102 121 F HA -0.022 4.509 4.527 0.007 0.000 0.298 121 F C 2.278 178.259 175.800 0.301 0.000 1.105 121 F CA 1.279 59.450 58.000 0.284 0.000 1.239 121 F CB -0.160 39.014 39.000 0.290 0.000 0.991 121 F HN 0.121 nan 8.300 nan 0.000 0.474 122 I N 0.588 121.377 120.570 0.364 0.000 2.286 122 I HA -0.166 4.008 4.170 0.007 0.000 0.248 122 I C 2.403 178.603 176.117 0.139 0.000 1.115 122 I CA 1.592 63.041 61.300 0.247 0.000 1.392 122 I CB -1.017 37.116 38.000 0.222 0.000 1.065 122 I HN 0.170 nan 8.210 nan 0.000 0.418 123 A N -0.479 122.404 122.820 0.105 0.000 1.883 123 A HA -0.287 4.037 4.320 0.007 0.000 0.217 123 A C 2.169 179.698 177.584 -0.092 0.000 1.186 123 A CA 2.231 54.263 52.037 -0.008 0.000 0.624 123 A CB -1.257 17.712 19.000 -0.052 0.000 0.822 123 A HN 0.612 nan 8.150 nan 0.000 0.444 124 H N -2.514 116.513 119.070 -0.071 0.000 2.389 124 H HA -0.029 4.532 4.556 0.007 0.000 0.299 124 H C 1.703 176.939 175.328 -0.153 0.000 1.081 124 H CA 1.746 57.722 56.048 -0.120 0.000 1.345 124 H CB -0.280 29.389 29.762 -0.155 0.000 1.393 124 H HN 0.549 nan 8.280 nan 0.000 0.520 125 F N 0.495 120.340 119.950 -0.175 0.000 2.102 125 F HA -0.261 4.270 4.527 0.006 0.000 0.298 125 F C 2.700 178.412 175.800 -0.147 0.000 1.105 125 F CA 1.832 59.736 58.000 -0.159 0.000 1.239 125 F CB -0.499 38.429 39.000 -0.120 0.000 0.991 125 F HN 0.072 nan 8.300 nan 0.000 0.474 126 T N -0.538 113.939 114.554 -0.129 0.000 2.788 126 T HA -0.242 4.112 4.350 0.007 0.000 0.268 126 T C 2.145 176.525 174.700 -0.533 0.000 1.044 126 T CA 1.741 63.425 62.100 -0.693 0.000 1.139 126 T CB -0.384 68.109 68.868 -0.625 0.000 0.867 126 T HN 0.311 nan 8.240 nan 0.000 0.454 127 K N 1.253 121.504 120.400 -0.248 0.000 2.147 127 K HA -0.046 4.278 4.320 0.007 0.000 0.205 127 K C 0.921 177.472 176.600 -0.081 0.000 1.049 127 K CA 0.967 57.172 56.287 -0.138 0.000 0.936 127 K CB -0.287 32.141 32.500 -0.120 0.000 0.722 127 K HN 0.519 nan 8.250 nan 0.000 0.446 128 S N -0.151 115.469 115.700 -0.133 0.000 2.558 128 S HA -0.070 4.404 4.470 0.007 0.000 0.287 128 S C 0.968 175.558 174.600 -0.017 0.000 1.321 128 S CA 0.122 58.250 58.200 -0.121 0.000 1.048 128 S CB 1.505 64.538 63.200 -0.278 0.000 0.844 128 S HN 0.262 nan 8.310 nan 0.000 0.512 129 S N 2.019 117.704 115.700 -0.025 0.000 2.402 129 S HA -0.064 4.410 4.470 0.007 0.000 0.229 129 S C 1.575 176.173 174.600 -0.002 0.000 1.021 129 S CA 0.897 59.097 58.200 0.001 0.000 0.974 129 S CB -0.763 62.427 63.200 -0.018 0.000 0.800 129 S HN 0.710 nan 8.310 nan 0.000 0.484 130 L N 0.116 121.319 121.223 -0.033 0.000 2.083 130 L HA -0.107 4.237 4.340 0.007 0.000 0.209 130 L C 2.230 179.097 176.870 -0.006 0.000 1.083 130 L CA 2.004 56.825 54.840 -0.031 0.000 0.752 130 L CB -0.533 41.492 42.059 -0.056 0.000 0.899 130 L HN 0.545 nan 8.230 nan 0.000 0.433 131 Y N 0.727 120.959 120.300 -0.114 0.000 2.181 131 Y HA -0.270 4.283 4.550 0.006 0.000 0.288 131 Y C 2.649 178.537 175.900 -0.020 0.000 1.146 131 Y CA 1.543 59.609 58.100 -0.056 0.000 1.164 131 Y CB -0.145 38.274 38.460 -0.068 0.000 0.982 131 Y HN 0.094 nan 8.280 nan 0.000 0.515 132 R N 0.500 121.014 120.500 0.024 0.000 2.081 132 R HA -0.197 4.147 4.340 0.007 0.000 0.235 132 R C 2.105 178.337 176.300 -0.113 0.000 1.131 132 R CA 1.496 57.567 56.100 -0.048 0.000 0.960 132 R CB -1.587 28.736 30.300 0.038 0.000 0.856 132 R HN 0.580 nan 8.270 nan 0.000 0.436 133 N N 0.971 119.626 118.700 -0.074 0.000 2.166 133 N HA -0.178 4.566 4.740 0.007 0.000 0.186 133 N C 1.788 177.243 175.510 -0.091 0.000 1.019 133 N CA 1.014 54.026 53.050 -0.064 0.000 0.856 133 N CB 0.094 38.557 38.487 -0.039 0.000 0.993 133 N HN 0.177 nan 8.380 nan 0.000 0.426 134 K N 0.881 121.205 120.400 -0.127 0.000 2.032 134 K HA -0.100 4.224 4.320 0.007 0.000 0.209 134 K C 2.032 178.534 176.600 -0.163 0.000 1.048 134 K CA 1.152 57.360 56.287 -0.131 0.000 0.927 134 K CB -0.034 32.377 32.500 -0.149 0.000 0.712 134 K HN 0.196 nan 8.250 nan 0.000 0.441 135 I N 0.342 120.759 120.570 -0.256 0.000 2.315 135 I HA -0.221 3.953 4.170 0.007 0.000 0.248 135 I C 2.428 178.475 176.117 -0.117 0.000 1.117 135 I CA 0.912 62.083 61.300 -0.215 0.000 1.404 135 I CB -0.329 37.504 38.000 -0.277 0.000 1.071 135 I HN 0.228 nan 8.210 nan 0.000 0.419 136 S N 0.767 116.408 115.700 -0.097 0.000 2.440 136 S HA -0.188 4.285 4.470 0.007 0.000 0.238 136 S C 2.245 176.817 174.600 -0.047 0.000 1.010 136 S CA 1.677 59.843 58.200 -0.058 0.000 0.972 136 S CB -0.374 62.798 63.200 -0.045 0.000 0.774 136 S HN 0.636 nan 8.310 nan 0.000 0.501 137 S N 1.677 117.344 115.700 -0.054 0.000 2.383 137 S HA -0.051 4.423 4.470 0.007 0.000 0.229 137 S C 1.834 176.414 174.600 -0.033 0.000 1.030 137 S CA 0.973 59.149 58.200 -0.040 0.000 1.002 137 S CB -0.629 62.545 63.200 -0.043 0.000 0.829 137 S HN 0.451 nan 8.310 nan 0.000 0.467 138 L N 0.872 122.072 121.223 -0.038 0.000 2.046 138 L HA 0.092 4.436 4.340 0.007 0.000 0.208 138 L C 1.624 178.483 176.870 -0.019 0.000 1.077 138 L CA 1.640 56.464 54.840 -0.026 0.000 0.747 138 L CB -1.925 40.120 42.059 -0.024 0.000 0.896 138 L HN 0.718 nan 8.230 nan 0.000 0.432 139 S N -3.824 111.863 115.700 -0.021 0.000 4.186 139 S HA -0.059 4.415 4.470 0.007 0.000 0.641 139 S C 0.804 175.397 174.600 -0.012 0.000 1.048 139 S CA 0.302 58.493 58.200 -0.015 0.000 1.232 139 S CB -1.269 61.924 63.200 -0.011 0.000 0.329 139 S HN 0.345 nan 8.310 nan 0.000 1.773 140 A N 0.640 123.455 122.820 -0.008 0.000 1.933 140 A HA 0.459 4.783 4.320 0.007 0.000 0.218 140 A C 2.069 179.652 177.584 -0.003 0.000 1.175 140 A CA 2.116 54.150 52.037 -0.005 0.000 0.628 140 A CB -1.504 17.495 19.000 -0.003 0.000 0.814 140 A HN 2.713 nan 8.150 nan 0.000 0.444 141 G N -2.994 105.804 108.800 -0.003 0.000 2.674 141 G HA2 0.481 4.445 3.960 0.007 0.000 0.686 141 G HA3 0.481 4.445 3.960 0.007 0.000 0.686 141 G C -0.453 174.447 174.900 0.000 0.000 1.195 141 G CA -0.352 44.747 45.100 -0.001 0.000 0.776 141 G HN 1.635 nan 8.290 nan 0.000 0.654 142 A N 1.662 124.483 122.820 0.001 0.000 2.277 142 A HA 0.812 5.136 4.320 0.007 0.000 0.318 142 A C 1.066 178.652 177.584 0.004 0.000 1.339 142 A CA 0.637 52.675 52.037 0.002 0.000 0.875 142 A CB 0.244 19.245 19.000 0.001 0.000 1.158 142 A HN 2.302 nan 8.150 nan 0.000 0.514 143 N N 0.642 119.345 118.700 0.004 0.000 2.980 143 N HA -0.139 4.605 4.740 0.007 0.000 0.219 143 N C -0.714 174.800 175.510 0.007 0.000 0.883 143 N CA 0.859 53.912 53.050 0.006 0.000 1.018 143 N CB -0.659 37.832 38.487 0.006 0.000 1.041 143 N HN 0.498 nan 8.380 nan 0.000 0.592 144 I N 2.384 122.958 120.570 0.007 0.000 2.436 144 I HA 0.173 4.347 4.170 0.007 0.000 0.289 144 I C 0.049 176.170 176.117 0.007 0.000 1.010 144 I CA -0.367 60.938 61.300 0.008 0.000 1.098 144 I CB 1.264 39.270 38.000 0.010 0.000 1.266 144 I HN 0.224 nan 8.210 nan 0.000 0.434 145 N N 4.719 123.424 118.700 0.008 0.000 2.610 145 N HA 0.382 5.126 4.740 0.007 0.000 0.309 145 N C -0.776 174.739 175.510 0.008 0.000 1.536 145 N CA -0.571 52.483 53.050 0.007 0.000 0.954 145 N CB 0.319 38.811 38.487 0.008 0.000 1.310 145 N HN 0.533 nan 8.380 nan 0.000 0.502 146 N N -0.528 118.177 118.700 0.008 0.000 3.277 146 N HA 0.414 5.157 4.740 0.007 0.000 0.278 146 N C -2.136 173.379 175.510 0.010 0.000 1.544 146 N CA -0.867 52.187 53.050 0.006 0.000 0.869 146 N CB 1.115 39.606 38.487 0.006 0.000 1.584 146 N HN 0.072 nan 8.380 nan 0.000 0.564 147 I N 0.963 121.537 120.570 0.008 0.000 2.362 147 I HA 0.333 4.507 4.170 0.007 0.000 0.289 147 I C -0.672 175.463 176.117 0.030 0.000 0.994 147 I CA -0.447 60.872 61.300 0.031 0.000 1.158 147 I CB 0.912 38.946 38.000 0.058 0.000 1.315 147 I HN 0.338 nan 8.210 nan 0.000 0.451 148 K N 9.291 129.718 120.400 0.045 0.000 2.276 148 K HA 0.412 4.736 4.320 0.007 0.000 0.283 148 K C -1.721 174.925 176.600 0.077 0.000 1.044 148 K CA -1.530 54.783 56.287 0.043 0.000 0.944 148 K CB 1.145 33.667 32.500 0.037 0.000 1.012 148 K HN 0.372 nan 8.250 nan 0.000 0.472 149 P HA -0.215 nan 4.420 nan 0.000 0.218 149 P C 0.772 178.154 177.300 0.136 0.000 1.148 149 P CA 1.338 64.485 63.100 0.079 0.000 0.822 149 P CB 0.125 31.832 31.700 0.012 0.000 0.784 150 A N 0.113 122.984 122.820 0.085 0.000 1.902 150 A HA -0.159 4.165 4.320 0.007 0.000 0.217 150 A C 2.653 180.286 177.584 0.082 0.000 1.181 150 A CA 2.186 54.267 52.037 0.073 0.000 0.623 150 A CB -1.609 17.417 19.000 0.043 0.000 0.818 150 A HN 0.294 nan 8.150 nan 0.000 0.443 151 S N -1.703 114.047 115.700 0.083 0.000 2.402 151 S HA -0.142 4.332 4.470 0.007 0.000 0.229 151 S C 1.707 176.354 174.600 0.078 0.000 1.021 151 S CA 1.406 59.643 58.200 0.061 0.000 0.974 151 S CB -0.550 62.681 63.200 0.052 0.000 0.800 151 S HN 0.554 nan 8.310 nan 0.000 0.484 152 F N 2.427 122.389 119.950 0.021 0.000 2.134 152 F HA -0.082 4.449 4.527 0.006 0.000 0.299 152 F C 1.820 177.648 175.800 0.046 0.000 1.097 152 F CA 1.960 59.986 58.000 0.044 0.000 1.264 152 F CB -0.451 38.571 39.000 0.037 0.000 1.001 152 F HN 0.200 nan 8.300 nan 0.000 0.479 153 D N 0.499 120.984 120.400 0.142 0.000 2.178 153 D HA -0.193 4.451 4.640 0.007 0.000 0.201 153 D C 2.415 178.682 176.300 -0.055 0.000 0.980 153 D CA 1.123 55.157 54.000 0.058 0.000 0.842 153 D CB -0.610 40.245 40.800 0.092 0.000 0.948 153 D HN 0.389 nan 8.370 nan 0.000 0.472 154 L N 0.725 121.919 121.223 -0.049 0.000 2.083 154 L HA -0.040 4.304 4.340 0.007 0.000 0.209 154 L C 1.056 177.874 176.870 -0.087 0.000 1.083 154 L CA 0.333 55.142 54.840 -0.051 0.000 0.752 154 L CB -0.019 42.021 42.059 -0.033 0.000 0.899 154 L HN 0.025 nan 8.230 nan 0.000 0.433 155 I N 1.519 121.995 120.570 -0.156 0.000 3.075 155 I HA -0.264 3.909 4.170 0.007 0.000 0.320 155 I C -0.290 175.770 176.117 -0.094 0.000 1.211 155 I CA 0.762 61.971 61.300 -0.151 0.000 1.463 155 I CB 0.217 38.062 38.000 -0.257 0.000 1.308 155 I HN 0.395 nan 8.210 nan 0.000 0.553 156 N N 7.134 125.816 118.700 -0.030 0.000 2.372 156 N HA 0.638 5.382 4.740 0.007 0.000 0.291 156 N C -1.304 174.228 175.510 0.037 0.000 1.024 156 N CA -0.666 52.377 53.050 -0.012 0.000 0.873 156 N CB 1.685 40.172 38.487 -0.000 0.000 1.206 156 N HN 0.458 nan 8.380 nan 0.000 0.486 157 I N -1.291 119.263 120.570 -0.026 0.000 2.769 157 I HA 0.684 4.858 4.170 0.007 0.000 0.298 157 I C -2.935 173.075 176.117 -0.179 0.000 1.128 157 I CA -2.722 58.527 61.300 -0.085 0.000 1.031 157 I CB 1.803 39.627 38.000 -0.293 0.000 1.235 157 I HN 0.305 nan 8.210 nan 0.000 0.423 158 P HA 0.417 nan 4.420 nan 0.000 0.276 158 P C -1.024 176.028 177.300 -0.414 0.000 1.244 158 P CA -0.056 62.849 63.100 -0.324 0.000 0.801 158 P CB 1.471 32.850 31.700 -0.535 0.000 1.006 159 I N 2.999 123.341 120.570 -0.380 0.000 2.466 159 I HA 0.470 4.644 4.170 0.007 0.000 0.289 159 I C -2.713 172.734 176.117 -1.116 0.000 1.026 159 I CA -3.360 57.616 61.300 -0.539 0.000 1.078 159 I CB 2.234 39.972 38.000 -0.436 0.000 1.249 159 I HN 0.149 nan 8.210 nan 0.000 0.429 160 P HA 0.482 nan 4.420 nan 0.000 0.280 160 P C -2.836 173.830 177.300 -1.057 0.000 1.272 160 P CA -2.015 60.205 63.100 -1.467 0.000 0.819 160 P CB 0.118 31.745 31.700 -0.122 0.000 1.122 161 P HA 0.060 nan 4.420 nan 0.000 0.272 161 P C 1.247 178.378 177.300 -0.282 0.000 1.230 161 P CA -0.242 62.543 63.100 -0.525 0.000 0.788 161 P CB 0.310 31.777 31.700 -0.388 0.000 0.949 162 L N 2.236 123.354 121.223 -0.174 0.000 2.046 162 L HA -0.195 4.149 4.340 0.007 0.000 0.208 162 L C 1.836 178.800 176.870 0.157 0.000 1.077 162 L CA 2.579 57.415 54.840 -0.007 0.000 0.747 162 L CB -1.716 40.314 42.059 -0.048 0.000 0.896 162 L HN 0.371 nan 8.230 nan 0.000 0.432 163 A N -0.308 122.540 122.820 0.047 0.000 1.877 163 A HA -0.241 4.082 4.320 0.007 0.000 0.216 163 A C 2.111 179.723 177.584 0.046 0.000 1.186 163 A CA 1.734 53.801 52.037 0.051 0.000 0.620 163 A CB -0.540 18.470 19.000 0.017 0.000 0.822 163 A HN 0.571 nan 8.150 nan 0.000 0.443 164 E N -0.450 119.781 120.200 0.051 0.000 2.150 164 E HA -0.191 4.163 4.350 0.007 0.000 0.193 164 E C 2.289 178.953 176.600 0.108 0.000 0.985 164 E CA 1.139 57.600 56.400 0.103 0.000 0.814 164 E CB -0.142 29.694 29.700 0.227 0.000 0.752 164 E HN 0.718 nan 8.360 nan 0.000 0.466 165 Q N 0.538 120.373 119.800 0.058 0.000 2.096 165 Q HA -0.190 4.154 4.340 0.007 0.000 0.204 165 Q C 1.983 178.026 176.000 0.072 0.000 0.982 165 Q CA 1.232 57.073 55.803 0.064 0.000 0.850 165 Q CB -0.068 28.699 28.738 0.048 0.000 0.901 165 Q HN 0.160 nan 8.270 nan 0.000 0.422 166 K N 0.598 120.904 120.400 -0.156 0.000 2.026 166 K HA -0.113 4.211 4.320 0.007 0.000 0.208 166 K C 2.065 178.591 176.600 -0.123 0.000 1.048 166 K CA 1.045 57.121 56.287 -0.352 0.000 0.929 166 K CB -0.161 32.096 32.500 -0.405 0.000 0.713 166 K HN 0.193 nan 8.250 nan 0.000 0.439 167 I N 1.122 121.670 120.570 -0.037 0.000 2.252 167 I HA -0.269 3.905 4.170 0.007 0.000 0.245 167 I C 1.939 178.066 176.117 0.016 0.000 1.102 167 I CA 1.277 62.572 61.300 -0.009 0.000 1.385 167 I CB 0.069 38.077 38.000 0.014 0.000 1.064 167 I HN 0.131 nan 8.210 nan 0.000 0.414 168 I N 0.905 121.525 120.570 0.083 0.000 2.179 168 I HA -0.278 3.896 4.170 0.007 0.000 0.242 168 I C 2.739 178.858 176.117 0.002 0.000 1.088 168 I CA 1.347 62.710 61.300 0.104 0.000 1.357 168 I CB -0.659 37.519 38.000 0.296 0.000 1.051 168 I HN 0.251 nan 8.210 nan 0.000 0.409 169 A N 0.186 123.016 122.820 0.017 0.000 1.933 169 A HA -0.266 4.058 4.320 0.007 0.000 0.218 169 A C 2.320 179.798 177.584 -0.176 0.000 1.175 169 A CA 1.901 53.848 52.037 -0.150 0.000 0.628 169 A CB -0.657 18.339 19.000 -0.007 0.000 0.814 169 A HN 0.498 nan 8.150 nan 0.000 0.444 170 E N -0.237 119.911 120.200 -0.087 0.000 2.085 170 E HA -0.252 4.102 4.350 0.007 0.000 0.194 170 E C 2.061 178.623 176.600 -0.063 0.000 0.994 170 E CA 1.569 57.931 56.400 -0.063 0.000 0.801 170 E CB -0.118 29.554 29.700 -0.047 0.000 0.743 170 E HN 0.635 nan 8.360 nan 0.000 0.453 171 K N 0.269 120.628 120.400 -0.068 0.000 2.057 171 K HA -0.139 4.185 4.320 0.007 0.000 0.207 171 K C 2.207 178.763 176.600 -0.073 0.000 1.049 171 K CA 1.156 57.411 56.287 -0.054 0.000 0.931 171 K CB -0.056 32.419 32.500 -0.042 0.000 0.714 171 K HN 0.159 nan 8.250 nan 0.000 0.440 172 L N 0.763 121.893 121.223 -0.156 0.000 2.093 172 L HA -0.189 4.155 4.340 0.007 0.000 0.208 172 L C 2.328 179.189 176.870 -0.014 0.000 1.085 172 L CA 1.205 55.952 54.840 -0.155 0.000 0.755 172 L CB -0.582 41.194 42.059 -0.472 0.000 0.904 172 L HN 0.334 nan 8.230 nan 0.000 0.435 173 D N 0.115 120.514 120.400 -0.002 0.000 2.123 173 D HA -0.206 4.438 4.640 0.007 0.000 0.196 173 D C 2.198 178.529 176.300 0.052 0.000 0.992 173 D CA 1.979 56.037 54.000 0.097 0.000 0.833 173 D CB 0.051 40.892 40.800 0.069 0.000 0.954 173 D HN 0.367 nan 8.370 nan 0.000 0.455 174 T N -0.873 113.691 114.554 0.017 0.000 2.788 174 T HA -0.162 4.192 4.350 0.007 0.000 0.268 174 T C 2.149 176.857 174.700 0.014 0.000 1.044 174 T CA 0.988 63.095 62.100 0.011 0.000 1.139 174 T CB -0.594 68.274 68.868 0.001 0.000 0.867 174 T HN 0.149 nan 8.240 nan 0.000 0.454 175 L N 0.969 122.199 121.223 0.013 0.000 2.046 175 L HA 0.051 4.395 4.340 0.007 0.000 0.208 175 L C 2.506 179.386 176.870 0.017 0.000 1.077 175 L CA 1.700 56.547 54.840 0.011 0.000 0.747 175 L CB -1.092 40.972 42.059 0.009 0.000 0.896 175 L HN 0.402 nan 8.230 nan 0.000 0.432 176 L N 0.014 121.256 121.223 0.032 0.000 2.079 176 L HA -0.198 4.146 4.340 0.007 0.000 0.210 176 L C 2.858 179.739 176.870 0.019 0.000 1.081 176 L CA 1.211 56.069 54.840 0.029 0.000 0.752 176 L CB -0.888 41.198 42.059 0.045 0.000 0.896 176 L HN 0.320 nan 8.230 nan 0.000 0.433 177 A N -0.793 122.039 122.820 0.020 0.000 1.933 177 A HA -0.243 4.081 4.320 0.007 0.000 0.218 177 A C 2.319 179.910 177.584 0.012 0.000 1.175 177 A CA 1.458 53.504 52.037 0.015 0.000 0.628 177 A CB -0.484 18.525 19.000 0.014 0.000 0.814 177 A HN 0.381 nan 8.150 nan 0.000 0.444 178 Q N 0.294 120.101 119.800 0.011 0.000 2.084 178 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 178 Q C 2.276 178.281 176.000 0.008 0.000 0.978 178 Q CA 2.254 58.062 55.803 0.009 0.000 0.844 178 Q CB -0.577 28.165 28.738 0.007 0.000 0.898 178 Q HN 0.686 nan 8.270 nan 0.000 0.426 179 V N -0.762 119.154 119.914 0.004 0.000 2.407 179 V HA -0.185 3.939 4.120 0.007 0.000 0.248 179 V C 2.133 178.229 176.094 0.003 0.000 1.055 179 V CA 2.332 64.631 62.300 -0.002 0.000 1.049 179 V CB -0.804 31.014 31.823 -0.008 0.000 0.662 179 V HN 0.138 nan 8.190 nan 0.000 0.455 180 D N 0.551 120.956 120.400 0.008 0.000 2.144 180 D HA -0.183 4.461 4.640 0.007 0.000 0.199 180 D C 2.360 178.673 176.300 0.021 0.000 0.984 180 D CA 1.790 55.797 54.000 0.012 0.000 0.834 180 D CB -0.074 40.733 40.800 0.013 0.000 0.955 180 D HN 0.555 nan 8.370 nan 0.000 0.465 181 S N -1.186 114.527 115.700 0.021 0.000 2.370 181 S HA -0.180 4.294 4.470 0.007 0.000 0.226 181 S C 2.065 176.689 174.600 0.039 0.000 1.033 181 S CA 2.231 60.447 58.200 0.027 0.000 1.011 181 S CB -0.696 62.518 63.200 0.022 0.000 0.852 181 S HN 0.377 nan 8.310 nan 0.000 0.457 182 T N 0.662 115.237 114.554 0.035 0.000 2.788 182 T HA -0.085 4.269 4.350 0.007 0.000 0.268 182 T C 1.817 176.564 174.700 0.079 0.000 1.044 182 T CA 1.872 64.002 62.100 0.050 0.000 1.139 182 T CB -0.386 68.499 68.868 0.029 0.000 0.867 182 T HN 0.544 nan 8.240 nan 0.000 0.454 183 K N 0.152 120.587 120.400 0.058 0.000 2.103 183 K HA -0.026 4.298 4.320 0.007 0.000 0.207 183 K C 2.397 179.078 176.600 0.135 0.000 1.048 183 K CA 1.261 57.596 56.287 0.080 0.000 0.930 183 K CB -0.435 32.088 32.500 0.038 0.000 0.716 183 K HN 0.362 nan 8.250 nan 0.000 0.444 184 A N 1.439 124.314 122.820 0.091 0.000 1.902 184 A HA -0.197 4.127 4.320 0.007 0.000 0.217 184 A C 2.150 179.789 177.584 0.092 0.000 1.181 184 A CA 1.675 53.760 52.037 0.080 0.000 0.623 184 A CB -0.600 18.430 19.000 0.050 0.000 0.818 184 A HN 0.410 nan 8.150 nan 0.000 0.443 185 R N -1.781 118.780 120.500 0.102 0.000 2.096 185 R HA -0.143 4.201 4.340 0.007 0.000 0.235 185 R C 1.944 178.311 176.300 0.111 0.000 1.127 185 R CA 1.669 57.825 56.100 0.093 0.000 0.968 185 R CB -0.428 29.935 30.300 0.105 0.000 0.861 185 R HN 0.502 nan 8.270 nan 0.000 0.440 186 F N 1.938 121.910 119.950 0.036 0.000 2.126 186 F HA -0.210 4.320 4.527 0.006 0.000 0.299 186 F C 2.404 178.221 175.800 0.029 0.000 1.096 186 F CA 1.764 59.785 58.000 0.035 0.000 1.255 186 F CB -0.180 38.828 39.000 0.013 0.000 0.997 186 F HN 0.051 nan 8.300 nan 0.000 0.479 187 E N 0.281 120.550 120.200 0.116 0.000 2.110 187 E HA -0.242 4.112 4.350 0.007 0.000 0.193 187 E C 2.188 178.731 176.600 -0.095 0.000 0.988 187 E CA 1.064 57.477 56.400 0.022 0.000 0.804 187 E CB -0.474 29.280 29.700 0.089 0.000 0.745 187 E HN 0.467 nan 8.360 nan 0.000 0.458 188 Q N 0.545 120.307 119.800 -0.063 0.000 2.124 188 Q HA -0.141 4.203 4.340 0.007 0.000 0.202 188 Q C 2.360 178.288 176.000 -0.119 0.000 0.977 188 Q CA 0.940 56.703 55.803 -0.067 0.000 0.850 188 Q CB -0.441 28.275 28.738 -0.037 0.000 0.901 188 Q HN 0.335 nan 8.270 nan 0.000 0.429 189 I N 1.301 121.767 120.570 -0.174 0.000 2.286 189 I HA -0.154 4.020 4.170 0.007 0.000 0.248 189 I C -1.162 174.822 176.117 -0.222 0.000 1.115 189 I CA 1.125 62.311 61.300 -0.190 0.000 1.392 189 I CB -0.927 36.984 38.000 -0.147 0.000 1.065 189 I HN 0.080 nan 8.210 nan 0.000 0.418 190 P HA -0.138 nan 4.420 nan 0.000 0.221 190 P C 1.510 178.731 177.300 -0.133 0.000 1.150 190 P CA 1.385 64.356 63.100 -0.214 0.000 0.800 190 P CB -0.117 31.462 31.700 -0.202 0.000 0.787 191 Q N -0.737 118.999 119.800 -0.106 0.000 2.084 191 Q HA -0.112 4.232 4.340 0.007 0.000 0.202 191 Q C 2.135 178.102 176.000 -0.055 0.000 0.978 191 Q CA 1.189 56.955 55.803 -0.063 0.000 0.844 191 Q CB -0.577 28.132 28.738 -0.048 0.000 0.898 191 Q HN 0.294 nan 8.270 nan 0.000 0.426 192 I N 0.688 121.212 120.570 -0.076 0.000 2.226 192 I HA -0.279 3.895 4.170 0.007 0.000 0.245 192 I C 2.360 178.451 176.117 -0.044 0.000 1.100 192 I CA 0.876 62.140 61.300 -0.059 0.000 1.374 192 I CB -0.216 37.730 38.000 -0.090 0.000 1.057 192 I HN 0.252 nan 8.210 nan 0.000 0.413 193 L N 0.819 121.981 121.223 -0.103 0.000 2.083 193 L HA -0.257 4.087 4.340 0.007 0.000 0.209 193 L C 2.557 179.427 176.870 -0.001 0.000 1.083 193 L CA 1.562 56.333 54.840 -0.115 0.000 0.752 193 L CB -0.203 41.689 42.059 -0.278 0.000 0.899 193 L HN 0.127 nan 8.230 nan 0.000 0.433 194 K N 0.364 120.754 120.400 -0.016 0.000 2.057 194 K HA -0.190 4.134 4.320 0.007 0.000 0.207 194 K C 2.128 178.753 176.600 0.041 0.000 1.049 194 K CA 1.578 57.874 56.287 0.014 0.000 0.931 194 K CB -0.103 32.394 32.500 -0.004 0.000 0.714 194 K HN 0.256 nan 8.250 nan 0.000 0.440 195 R N -1.126 119.399 120.500 0.042 0.000 2.081 195 R HA -0.114 4.230 4.340 0.007 0.000 0.235 195 R C 2.278 178.618 176.300 0.066 0.000 1.131 195 R CA 1.592 57.717 56.100 0.041 0.000 0.960 195 R CB -0.510 29.811 30.300 0.035 0.000 0.856 195 R HN 0.238 nan 8.270 nan 0.000 0.436 196 F N 1.786 121.720 119.950 -0.026 0.000 2.134 196 F HA -0.186 4.344 4.527 0.006 0.000 0.299 196 F C 2.584 178.390 175.800 0.010 0.000 1.097 196 F CA 1.445 59.439 58.000 -0.010 0.000 1.264 196 F CB -0.080 38.906 39.000 -0.024 0.000 1.001 196 F HN -0.170 nan 8.300 nan 0.000 0.479 197 R N -0.056 120.547 120.500 0.171 0.000 2.083 197 R HA -0.218 4.126 4.340 0.007 0.000 0.237 197 R C 2.454 178.732 176.300 -0.038 0.000 1.137 197 R CA 1.852 58.007 56.100 0.093 0.000 0.951 197 R CB -0.516 29.839 30.300 0.092 0.000 0.851 197 R HN 0.310 nan 8.270 nan 0.000 0.434 198 Q N 0.005 119.785 119.800 -0.033 0.000 2.046 198 Q HA -0.089 4.255 4.340 0.007 0.000 0.200 198 Q C 1.923 177.883 176.000 -0.066 0.000 0.975 198 Q CA 1.953 57.733 55.803 -0.040 0.000 0.836 198 Q CB -0.197 28.529 28.738 -0.019 0.000 0.896 198 Q HN 0.439 nan 8.270 nan 0.000 0.428 199 A N -0.138 122.616 122.820 -0.111 0.000 1.873 199 A HA -0.116 4.208 4.320 0.007 0.000 0.215 199 A C 2.367 179.841 177.584 -0.183 0.000 1.186 199 A CA 1.687 53.650 52.037 -0.123 0.000 0.616 199 A CB -0.735 18.188 19.000 -0.128 0.000 0.823 199 A HN 0.242 nan 8.150 nan 0.000 0.442 200 V N 0.276 119.954 119.914 -0.393 0.000 2.295 200 V HA -0.253 3.871 4.120 0.007 0.000 0.246 200 V C 2.583 178.599 176.094 -0.129 0.000 1.049 200 V CA 1.935 63.985 62.300 -0.418 0.000 1.024 200 V CB -0.914 30.382 31.823 -0.877 0.000 0.648 200 V HN 0.548 nan 8.190 nan 0.000 0.447 201 L N 0.392 121.585 121.223 -0.051 0.000 1.994 201 L HA -0.078 4.266 4.340 0.007 0.000 0.208 201 L C 2.688 179.626 176.870 0.113 0.000 1.071 201 L CA 2.010 56.917 54.840 0.113 0.000 0.745 201 L CB -1.289 40.871 42.059 0.168 0.000 0.892 201 L HN 0.468 nan 8.230 nan 0.000 0.431 202 G N -0.576 108.269 108.800 0.074 0.000 2.414 202 G HA2 -0.131 3.832 3.960 0.007 0.000 0.215 202 G HA3 -0.131 3.832 3.960 0.007 0.000 0.215 202 G C 1.562 176.493 174.900 0.051 0.000 1.188 202 G CA 0.691 45.839 45.100 0.079 0.000 0.783 202 G HN 0.475 nan 8.290 nan 0.000 0.537 203 G N 0.655 109.473 108.800 0.030 0.000 2.414 203 G HA2 0.312 4.276 3.960 0.007 0.000 0.215 203 G HA3 0.312 4.276 3.960 0.007 0.000 0.215 203 G C 0.952 175.862 174.900 0.015 0.000 1.188 203 G CA 1.523 46.645 45.100 0.036 0.000 0.783 203 G HN 1.619 nan 8.290 nan 0.000 0.537 204 A N -2.013 120.802 122.820 -0.008 0.000 3.938 204 A HA 0.063 4.387 4.320 0.007 0.000 0.617 204 A C 0.266 177.845 177.584 -0.008 0.000 0.745 204 A CA 0.339 52.371 52.037 -0.008 0.000 0.311 204 A CB -1.568 17.428 19.000 -0.008 0.000 3.551 204 A HN 1.940 nan 8.150 nan 0.000 0.519 205 V N -0.430 119.475 119.914 -0.014 0.000 2.364 205 V HA 0.792 4.916 4.120 0.007 0.000 0.272 205 V C 0.273 176.355 176.094 -0.020 0.000 1.036 205 V CA 0.630 62.924 62.300 -0.010 0.000 0.880 205 V CB 0.594 32.412 31.823 -0.010 0.000 0.991 205 V HN 1.108 nan 8.190 nan 0.000 0.460 206 N N 2.950 121.654 118.700 0.007 0.000 2.714 206 N HA 0.587 5.331 4.740 0.007 0.000 0.312 206 N C 1.119 176.659 175.510 0.050 0.000 1.297 206 N CA 0.246 53.310 53.050 0.024 0.000 1.582 206 N CB 0.360 38.886 38.487 0.065 0.000 0.778 206 N HN 0.959 nan 8.380 nan 0.000 1.341 207 G N 0.049 108.895 108.800 0.076 0.000 2.617 207 G HA2 -0.146 3.818 3.960 0.007 0.000 0.197 207 G HA3 -0.146 3.818 3.960 0.007 0.000 0.197 207 G C -0.569 174.395 174.900 0.107 0.000 1.017 207 G CA -0.386 44.764 45.100 0.082 0.000 0.713 207 G HN 0.159 nan 8.290 nan 0.000 0.481 208 K N 0.650 121.115 120.400 0.110 0.000 2.213 208 K HA 0.719 5.043 4.320 0.007 0.000 0.270 208 K C -0.956 175.696 176.600 0.087 0.000 1.002 208 K CA -0.474 55.875 56.287 0.104 0.000 0.868 208 K CB 1.716 34.258 32.500 0.068 0.000 1.093 208 K HN 0.124 nan 8.250 nan 0.000 0.454 209 L N 0.808 122.121 121.223 0.150 0.000 2.359 209 L HA 0.566 4.910 4.340 0.007 0.000 0.256 209 L C 0.044 176.885 176.870 -0.048 0.000 1.026 209 L CA -0.639 54.149 54.840 -0.086 0.000 0.828 209 L CB 2.051 43.905 42.059 -0.342 0.000 1.406 209 L HN 0.572 nan 8.230 nan 0.000 0.413 210 T N -1.375 112.915 114.554 -0.440 0.000 2.838 210 T HA 0.513 4.867 4.350 0.007 0.000 0.292 210 T C -1.010 173.574 174.700 -0.193 0.000 1.113 210 T CA -0.582 61.464 62.100 -0.090 0.000 1.008 210 T CB 1.210 70.039 68.868 -0.066 0.000 1.259 210 T HN 0.576 nan 8.240 nan 0.000 0.520 211 E N 1.454 121.715 120.200 0.102 0.000 2.383 211 E HA 0.406 4.760 4.350 0.007 0.000 0.264 211 E C -0.475 176.125 176.600 -0.000 0.000 1.050 211 E CA -0.251 56.227 56.400 0.129 0.000 0.896 211 E CB 1.005 30.775 29.700 0.117 0.000 0.982 211 E HN 0.365 nan 8.360 nan 0.000 0.424 212 K N 1.452 121.852 120.400 -0.001 0.000 2.495 212 K HA 0.104 4.428 4.320 0.007 0.000 0.268 212 K C -0.009 176.603 176.600 0.020 0.000 1.008 212 K CA -0.815 55.469 56.287 -0.006 0.000 0.882 212 K CB 1.045 33.518 32.500 -0.046 0.000 1.443 212 K HN 0.575 nan 8.250 nan 0.000 0.447 213 W N 2.463 123.654 121.300 -0.181 0.000 2.355 213 W HA -0.045 4.618 4.660 0.006 0.000 0.309 213 W C 0.410 176.811 176.519 -0.198 0.000 1.206 213 W CA 1.465 58.684 57.345 -0.211 0.000 1.284 213 W CB 0.294 29.541 29.460 -0.356 0.000 1.145 213 W HN 0.485 nan 8.180 nan 0.000 0.502 214 R N 2.401 122.926 120.500 0.042 0.000 2.565 214 R HA 0.120 4.464 4.340 0.007 0.000 0.286 214 R C -0.090 176.228 176.300 0.030 0.000 1.256 214 R CA 0.228 56.346 56.100 0.031 0.000 1.238 214 R CB -0.706 29.614 30.300 0.034 0.000 1.153 214 R HN 0.251 nan 8.270 nan 0.000 0.553 215 N N 1.226 119.936 118.700 0.017 0.000 6.114 215 N HA -0.331 4.413 4.740 0.007 0.000 0.393 215 N C -0.933 174.629 175.510 0.087 0.000 0.998 215 N CA 0.773 53.858 53.050 0.059 0.000 2.178 215 N CB -0.106 38.429 38.487 0.080 0.000 0.678 215 N HN 0.442 nan 8.380 nan 0.000 0.598 216 F N 1.425 121.372 119.950 -0.004 0.000 2.529 216 F HA 0.369 4.899 4.527 0.006 0.000 0.365 216 F C 0.681 176.491 175.800 0.017 0.000 1.102 216 F CA 0.647 58.647 58.000 0.001 0.000 1.271 216 F CB 0.533 39.530 39.000 -0.005 0.000 1.120 216 F HN 0.440 nan 8.300 nan 0.000 0.579 217 E N 6.447 126.136 120.200 -0.851 0.000 2.449 217 E HA 0.454 4.808 4.350 0.007 0.000 0.278 217 E C -2.824 173.390 176.600 -0.644 0.000 0.992 217 E CA -2.570 53.532 56.400 -0.496 0.000 0.807 217 E CB 2.364 31.940 29.700 -0.205 0.000 1.350 217 E HN 0.227 nan 8.360 nan 0.000 0.462 218 P HA -0.000 nan 4.420 nan 0.000 0.274 218 P C -0.284 176.924 177.300 -0.152 0.000 1.237 218 P CA 0.230 63.220 63.100 -0.184 0.000 0.793 218 P CB 0.821 32.500 31.700 -0.036 0.000 0.977 219 Q N 1.221 120.958 119.800 -0.105 0.000 2.079 219 Q HA -0.222 4.122 4.340 0.007 0.000 0.200 219 Q C 1.548 177.463 176.000 -0.141 0.000 0.974 219 Q CA 1.770 57.488 55.803 -0.141 0.000 0.840 219 Q CB -0.278 28.354 28.738 -0.176 0.000 0.898 219 Q HN 0.522 nan 8.270 nan 0.000 0.430 220 H N -0.287 118.744 119.070 -0.065 0.000 2.389 220 H HA 0.026 4.586 4.556 0.006 0.000 0.299 220 H C 1.062 176.352 175.328 -0.064 0.000 1.081 220 H CA 1.027 57.041 56.048 -0.057 0.000 1.345 220 H CB -0.113 29.619 29.762 -0.051 0.000 1.393 220 H HN 0.091 nan 8.280 nan 0.000 0.520 221 S N 0.151 115.880 115.700 0.048 0.000 2.580 221 S HA 0.237 4.711 4.470 0.007 0.000 0.266 221 S C -0.005 174.585 174.600 -0.017 0.000 1.354 221 S CA -0.516 57.682 58.200 -0.004 0.000 1.008 221 S CB 0.320 63.507 63.200 -0.022 0.000 0.898 221 S HN 0.065 nan 8.310 nan 0.000 0.555 222 V N 2.948 122.846 119.914 -0.027 0.000 3.074 222 V HA 0.639 4.763 4.120 0.007 0.000 0.314 222 V C -0.756 175.339 176.094 0.002 0.000 1.117 222 V CA -0.869 61.417 62.300 -0.023 0.000 1.014 222 V CB 1.793 33.577 31.823 -0.065 0.000 1.057 222 V HN 0.845 nan 8.190 nan 0.000 0.438 223 F N 2.083 121.953 119.950 -0.134 0.000 2.522 223 F HA 0.819 5.350 4.527 0.006 0.000 0.324 223 F C -0.231 175.434 175.800 -0.225 0.000 1.077 223 F CA -0.381 57.527 58.000 -0.153 0.000 0.944 223 F CB 1.489 40.414 39.000 -0.125 0.000 1.175 223 F HN 0.432 nan 8.300 nan 0.000 0.468 224 K N 3.437 122.764 120.400 -1.789 0.000 2.579 224 K HA 0.359 4.683 4.320 0.007 0.000 0.284 224 K C -1.456 174.340 176.600 -1.340 0.000 0.990 224 K CA -1.187 54.277 56.287 -1.372 0.000 0.880 224 K CB 2.608 34.668 32.500 -0.734 0.000 1.488 224 K HN 0.515 nan 8.250 nan 0.000 0.425 225 K N 0.712 120.760 120.400 -0.586 0.000 2.109 225 K HA 0.234 4.558 4.320 0.007 0.000 0.243 225 K C 0.832 177.511 176.600 0.132 0.000 1.006 225 K CA -0.558 55.729 56.287 0.001 0.000 0.917 225 K CB 0.756 33.525 32.500 0.449 0.000 1.081 225 K HN 0.327 nan 8.250 nan 0.000 0.468 226 L N 2.445 123.725 121.223 0.096 0.000 2.046 226 L HA -0.202 4.142 4.340 0.007 0.000 0.208 226 L C 1.687 178.596 176.870 0.064 0.000 1.077 226 L CA 2.082 56.969 54.840 0.078 0.000 0.747 226 L CB -0.786 41.332 42.059 0.099 0.000 0.896 226 L HN 0.833 nan 8.230 nan 0.000 0.432 227 N N -1.678 117.029 118.700 0.012 0.000 2.166 227 N HA -0.262 4.482 4.740 0.007 0.000 0.186 227 N C 1.725 177.143 175.510 -0.154 0.000 1.019 227 N CA 1.771 54.745 53.050 -0.127 0.000 0.856 227 N CB -0.847 37.475 38.487 -0.276 0.000 0.993 227 N HN 0.300 nan 8.380 nan 0.000 0.426 228 F N 0.877 120.781 119.950 -0.076 0.000 2.069 228 F HA -0.091 4.439 4.527 0.006 0.000 0.298 228 F C 2.791 178.549 175.800 -0.070 0.000 1.113 228 F CA 1.538 59.490 58.000 -0.080 0.000 1.214 228 F CB -0.602 38.328 39.000 -0.117 0.000 0.978 228 F HN 0.161 nan 8.300 nan 0.000 0.474 229 E N -0.549 119.737 120.200 0.142 0.000 2.072 229 E HA -0.100 4.254 4.350 0.007 0.000 0.190 229 E C 0.907 177.529 176.600 0.037 0.000 0.982 229 E CA 0.904 57.338 56.400 0.057 0.000 0.803 229 E CB 0.075 29.784 29.700 0.016 0.000 0.755 229 E HN 0.232 nan 8.360 nan 0.000 0.453 230 S N -1.039 114.679 115.700 0.031 0.000 2.709 230 S HA 0.543 5.017 4.470 0.007 0.000 0.302 230 S C -0.909 173.685 174.600 -0.010 0.000 1.127 230 S CA -0.927 57.284 58.200 0.019 0.000 0.905 230 S CB 1.321 64.544 63.200 0.039 0.000 1.151 230 S HN 0.248 nan 8.310 nan 0.000 0.510 231 I N 2.279 122.840 120.570 -0.014 0.000 2.603 231 I HA 0.603 4.777 4.170 0.007 0.000 0.300 231 I C -1.284 174.809 176.117 -0.040 0.000 1.017 231 I CA -1.078 60.204 61.300 -0.030 0.000 1.098 231 I CB 1.489 39.478 38.000 -0.019 0.000 1.279 231 I HN 0.692 nan 8.210 nan 0.000 0.437 232 L N 6.409 127.599 121.223 -0.055 0.000 2.334 232 L HA 0.617 4.961 4.340 0.007 0.000 0.276 232 L C -0.750 176.074 176.870 -0.077 0.000 1.014 232 L CA -0.079 54.721 54.840 -0.067 0.000 0.815 232 L CB 1.957 43.969 42.059 -0.078 0.000 1.268 232 L HN 0.651 nan 8.230 nan 0.000 0.428 233 T N 2.237 116.735 114.554 -0.093 0.000 2.906 233 T HA 0.457 4.811 4.350 0.007 0.000 0.295 233 T C -1.108 173.510 174.700 -0.138 0.000 1.075 233 T CA -0.434 61.544 62.100 -0.204 0.000 1.005 233 T CB 1.732 70.371 68.868 -0.381 0.000 1.136 233 T HN 0.675 nan 8.240 nan 0.000 0.498 234 E N 1.741 121.823 120.200 -0.197 0.000 2.320 234 E HA 0.728 5.082 4.350 0.007 0.000 0.264 234 E C -1.428 175.138 176.600 -0.056 0.000 0.923 234 E CA -0.734 55.643 56.400 -0.038 0.000 0.796 234 E CB 2.085 31.795 29.700 0.016 0.000 1.262 234 E HN 0.670 nan 8.360 nan 0.000 0.428 235 L N 0.691 121.922 121.223 0.012 0.000 2.479 235 L HA 0.595 4.939 4.340 0.007 0.000 0.255 235 L C -0.873 175.974 176.870 -0.037 0.000 1.026 235 L CA -0.626 54.191 54.840 -0.038 0.000 0.842 235 L CB 2.248 44.098 42.059 -0.349 0.000 1.444 235 L HN 0.482 nan 8.230 nan 0.000 0.409 236 R N 1.356 121.808 120.500 -0.081 0.000 2.912 236 R HA 0.456 4.800 4.340 0.007 0.000 0.262 236 R C -1.446 174.784 176.300 -0.116 0.000 1.057 236 R CA -0.675 55.381 56.100 -0.074 0.000 0.981 236 R CB 1.979 32.244 30.300 -0.057 0.000 1.201 236 R HN 0.789 nan 8.270 nan 0.000 0.484 237 N N -0.251 118.396 118.700 -0.088 0.000 2.443 237 N HA 0.332 5.076 4.740 0.007 0.000 0.293 237 N C -0.560 174.908 175.510 -0.071 0.000 1.159 237 N CA -0.428 52.569 53.050 -0.088 0.000 0.904 237 N CB 1.918 40.367 38.487 -0.063 0.000 1.214 237 N HN 0.689 nan 8.380 nan 0.000 0.513 238 G N 0.855 109.620 108.800 -0.057 0.000 2.543 238 G HA2 0.337 4.301 3.960 0.007 0.000 0.290 238 G HA3 0.337 4.301 3.960 0.007 0.000 0.290 238 G C -0.666 174.224 174.900 -0.016 0.000 1.310 238 G CA -0.619 44.464 45.100 -0.029 0.000 1.025 238 G HN 0.509 nan 8.290 nan 0.000 0.502 239 L N 0.322 121.542 121.223 -0.005 0.000 2.289 239 L HA 0.313 4.657 4.340 0.007 0.000 0.285 239 L C 1.670 178.542 176.870 0.004 0.000 1.049 239 L CA -0.503 54.335 54.840 -0.004 0.000 0.804 239 L CB 1.899 43.956 42.059 -0.004 0.000 1.195 239 L HN 0.637 nan 8.230 nan 0.000 0.428 240 S N 1.661 117.363 115.700 0.003 0.000 2.423 240 S HA -0.158 4.316 4.470 0.007 0.000 0.231 240 S C 1.969 176.574 174.600 0.008 0.000 1.014 240 S CA 1.712 59.916 58.200 0.007 0.000 0.965 240 S CB 0.099 63.302 63.200 0.004 0.000 0.785 240 S HN 0.863 nan 8.310 nan 0.000 0.495 241 S N 0.808 116.510 115.700 0.004 0.000 2.359 241 S HA -0.044 4.430 4.470 0.007 0.000 0.224 241 S C 0.544 175.147 174.600 0.005 0.000 1.035 241 S CA 0.996 59.199 58.200 0.004 0.000 1.018 241 S CB -0.423 62.778 63.200 0.001 0.000 0.876 241 S HN 0.573 nan 8.310 nan 0.000 0.448 242 K N 2.141 122.545 120.400 0.007 0.000 2.383 242 K HA 0.140 4.464 4.320 0.007 0.000 0.286 242 K C -1.835 174.772 176.600 0.011 0.000 1.051 242 K CA -1.276 55.016 56.287 0.008 0.000 0.974 242 K CB 0.888 33.393 32.500 0.009 0.000 0.968 242 K HN 0.283 nan 8.250 nan 0.000 0.475 243 P HA -0.082 nan 4.420 nan 0.000 0.229 243 P C 0.021 177.326 177.300 0.009 0.000 1.160 243 P CA 1.066 64.171 63.100 0.009 0.000 0.777 243 P CB 0.221 31.924 31.700 0.005 0.000 0.814 244 N N 0.649 119.353 118.700 0.007 0.000 2.166 244 N HA -0.146 4.598 4.740 0.007 0.000 0.186 244 N C 1.706 177.221 175.510 0.008 0.000 1.019 244 N CA 1.020 54.072 53.050 0.004 0.000 0.856 244 N CB -0.355 38.133 38.487 0.002 0.000 0.993 244 N HN 0.295 nan 8.380 nan 0.000 0.426 245 E N 0.178 120.391 120.200 0.022 0.000 2.153 245 E HA -0.149 4.205 4.350 0.007 0.000 0.194 245 E C 1.783 178.409 176.600 0.042 0.000 0.988 245 E CA 0.626 57.053 56.400 0.044 0.000 0.811 245 E CB -0.066 29.671 29.700 0.062 0.000 0.746 245 E HN 0.208 nan 8.360 nan 0.000 0.466 246 S N 0.481 116.198 115.700 0.029 0.000 2.400 246 S HA -0.075 4.399 4.470 0.007 0.000 0.232 246 S C 1.203 175.812 174.600 0.015 0.000 1.025 246 S CA 0.816 59.032 58.200 0.027 0.000 0.993 246 S CB -0.471 62.739 63.200 0.018 0.000 0.808 246 S HN 0.313 nan 8.310 nan 0.000 0.478 247 G N 0.081 108.881 108.800 -0.000 0.000 2.614 247 G HA2 0.457 4.421 3.960 0.007 0.000 0.239 247 G HA3 0.457 4.421 3.960 0.007 0.000 0.239 247 G C -0.197 174.685 174.900 -0.031 0.000 1.240 247 G CA 0.108 45.199 45.100 -0.015 0.000 0.842 247 G HN 0.370 nan 8.290 nan 0.000 0.584 248 V N 0.137 120.027 119.914 -0.041 0.000 6.095 248 V HA 0.881 5.005 4.120 0.007 0.000 0.305 248 V C 1.437 177.485 176.094 -0.076 0.000 1.648 248 V CA 0.343 62.601 62.300 -0.070 0.000 0.696 248 V CB 0.541 32.354 31.823 -0.017 0.000 1.427 248 V HN 1.834 nan 8.190 nan 0.000 0.409 249 G N -0.199 108.572 108.800 -0.049 0.000 2.229 249 G HA2 -0.141 3.822 3.960 0.007 0.000 0.189 249 G HA3 -0.141 3.822 3.960 0.007 0.000 0.189 249 G C -0.247 174.641 174.900 -0.020 0.000 1.000 249 G CA 0.367 45.446 45.100 -0.036 0.000 0.663 249 G HN 1.133 nan 8.290 nan 0.000 0.493 250 H N 1.213 120.192 119.070 -0.153 0.000 2.589 250 H HA 0.624 5.183 4.556 0.006 0.000 0.351 250 H C -2.764 172.602 175.328 0.063 0.000 1.074 250 H CA -1.797 54.190 56.048 -0.101 0.000 1.203 250 H CB 2.988 32.567 29.762 -0.305 0.000 1.558 250 H HN 0.062 nan 8.280 nan 0.000 0.522 251 P HA 0.124 nan 4.420 nan 0.000 0.274 251 P C -1.104 176.438 177.300 0.403 0.000 1.231 251 P CA -0.203 62.994 63.100 0.163 0.000 0.790 251 P CB 0.849 32.555 31.700 0.011 0.000 0.951 252 I N 2.664 123.406 120.570 0.288 0.000 2.499 252 I HA 0.414 4.588 4.170 0.007 0.000 0.288 252 I C -1.558 174.662 176.117 0.173 0.000 1.048 252 I CA -0.800 60.642 61.300 0.236 0.000 1.062 252 I CB 1.406 39.515 38.000 0.182 0.000 1.238 252 I HN 0.140 nan 8.210 nan 0.000 0.426 253 L N 7.748 129.090 121.223 0.198 0.000 2.316 253 L HA 0.616 4.960 4.340 0.007 0.000 0.280 253 L C -0.352 176.604 176.870 0.144 0.000 1.006 253 L CA -0.539 54.389 54.840 0.147 0.000 0.836 253 L CB 0.675 42.807 42.059 0.121 0.000 1.221 253 L HN 0.743 nan 8.230 nan 0.000 0.418 254 R N 3.147 123.703 120.500 0.094 0.000 2.541 254 R HA 0.273 4.617 4.340 0.007 0.000 0.263 254 R C 1.139 177.466 176.300 0.046 0.000 1.112 254 R CA -0.293 55.854 56.100 0.078 0.000 1.170 254 R CB 1.144 31.478 30.300 0.056 0.000 1.167 254 R HN 0.860 nan 8.270 nan 0.000 0.582 255 I N 0.543 121.136 120.570 0.038 0.000 2.286 255 I HA -0.275 3.899 4.170 0.007 0.000 0.248 255 I C 1.959 178.073 176.117 -0.006 0.000 1.115 255 I CA 1.786 63.088 61.300 0.004 0.000 1.392 255 I CB -0.110 37.900 38.000 0.016 0.000 1.065 255 I HN 0.737 nan 8.210 nan 0.000 0.418 256 S N -0.364 115.341 115.700 0.009 0.000 2.383 256 S HA -0.249 4.225 4.470 0.007 0.000 0.229 256 S C 2.234 176.835 174.600 0.002 0.000 1.030 256 S CA 2.010 60.213 58.200 0.005 0.000 1.002 256 S CB -0.451 62.756 63.200 0.012 0.000 0.829 256 S HN 0.648 nan 8.310 nan 0.000 0.467 257 S N -0.006 115.699 115.700 0.009 0.000 2.382 257 S HA -0.062 4.412 4.470 0.007 0.000 0.228 257 S C 1.789 176.386 174.600 -0.004 0.000 1.027 257 S CA 1.382 59.588 58.200 0.010 0.000 0.991 257 S CB -0.479 62.735 63.200 0.023 0.000 0.823 257 S HN 0.422 nan 8.310 nan 0.000 0.469 258 V N 2.111 122.012 119.914 -0.022 0.000 2.407 258 V HA -0.143 3.981 4.120 0.007 0.000 0.248 258 V C 2.624 178.688 176.094 -0.050 0.000 1.055 258 V CA 2.176 64.445 62.300 -0.051 0.000 1.049 258 V CB -0.808 30.959 31.823 -0.092 0.000 0.662 258 V HN 0.500 nan 8.190 nan 0.000 0.455 259 R N 0.334 120.810 120.500 -0.040 0.000 2.096 259 R HA -0.168 4.176 4.340 0.007 0.000 0.235 259 R C 2.284 178.571 176.300 -0.022 0.000 1.127 259 R CA 1.599 57.679 56.100 -0.035 0.000 0.968 259 R CB -0.424 29.862 30.300 -0.023 0.000 0.861 259 R HN 0.489 nan 8.270 nan 0.000 0.440 260 A N -0.251 122.562 122.820 -0.011 0.000 1.877 260 A HA 0.135 4.459 4.320 0.007 0.000 0.216 260 A C 1.230 178.815 177.584 0.001 0.000 1.186 260 A CA 1.776 53.812 52.037 -0.002 0.000 0.620 260 A CB -0.515 18.488 19.000 0.005 0.000 0.822 260 A HN 0.662 nan 8.150 nan 0.000 0.443 261 G N -2.833 105.969 108.800 0.002 0.000 2.292 261 G HA2 0.112 4.076 3.960 0.007 0.000 0.194 261 G HA3 0.112 4.076 3.960 0.007 0.000 0.194 261 G C -0.313 174.622 174.900 0.058 0.000 1.329 261 G CA -0.154 44.953 45.100 0.011 0.000 1.100 261 G HN 0.764 nan 8.290 nan 0.000 0.470 262 H N 0.023 119.069 119.070 -0.040 0.000 2.972 262 H HA 0.376 4.935 4.556 0.006 0.000 0.343 262 H C 0.284 175.597 175.328 -0.025 0.000 1.054 262 H CA 0.470 56.498 56.048 -0.034 0.000 1.412 262 H CB 0.662 30.407 29.762 -0.029 0.000 1.385 262 H HN 0.874 nan 8.280 nan 0.000 0.600 263 V N 2.897 122.988 119.914 0.295 0.000 2.398 263 V HA 0.110 4.234 4.120 0.007 0.000 0.282 263 V C 0.137 176.238 176.094 0.012 0.000 1.014 263 V CA -0.834 61.516 62.300 0.082 0.000 0.838 263 V CB 1.435 33.300 31.823 0.071 0.000 1.018 263 V HN 0.825 nan 8.190 nan 0.000 0.432 264 D N 3.122 123.469 120.400 -0.089 0.000 2.162 264 D HA 0.023 4.667 4.640 0.007 0.000 0.205 264 D C 0.721 177.001 176.300 -0.034 0.000 0.964 264 D CA 1.374 55.322 54.000 -0.086 0.000 0.847 264 D CB 0.711 41.436 40.800 -0.124 0.000 0.988 264 D HN 0.811 nan 8.370 nan 0.000 0.480 265 Q N -0.558 119.228 119.800 -0.024 0.000 2.528 265 Q HA 0.321 4.665 4.340 0.007 0.000 0.289 265 Q C -1.373 174.634 176.000 0.013 0.000 1.091 265 Q CA -0.878 54.920 55.803 -0.008 0.000 0.797 265 Q CB 1.996 30.724 28.738 -0.017 0.000 1.466 265 Q HN -0.001 nan 8.270 nan 0.000 0.436 266 N N 0.134 118.851 118.700 0.027 0.000 2.405 266 N HA 0.085 4.829 4.740 0.007 0.000 0.285 266 N C -0.349 175.183 175.510 0.037 0.000 1.262 266 N CA -0.204 52.870 53.050 0.040 0.000 0.773 266 N CB 2.025 40.553 38.487 0.068 0.000 1.490 266 N HN 0.761 nan 8.380 nan 0.000 0.486 267 D N 1.138 121.559 120.400 0.035 0.000 2.117 267 D HA 0.023 4.667 4.640 0.007 0.000 0.197 267 D C 0.629 176.953 176.300 0.040 0.000 0.987 267 D CA 1.067 55.085 54.000 0.030 0.000 0.829 267 D CB 0.261 41.077 40.800 0.026 0.000 0.961 267 D HN 0.535 nan 8.370 nan 0.000 0.460 268 I N -0.604 119.999 120.570 0.056 0.000 2.797 268 I HA 0.440 4.614 4.170 0.007 0.000 0.307 268 I C -0.503 175.678 176.117 0.107 0.000 1.033 268 I CA -0.853 60.489 61.300 0.070 0.000 1.071 268 I CB 1.386 39.427 38.000 0.068 0.000 1.255 268 I HN -0.204 nan 8.210 nan 0.000 0.445 269 R N 4.272 124.850 120.500 0.130 0.000 2.817 269 R HA 0.526 4.870 4.340 0.007 0.000 0.268 269 R C -1.704 174.753 176.300 0.263 0.000 1.027 269 R CA -0.614 55.608 56.100 0.204 0.000 0.928 269 R CB 2.216 32.594 30.300 0.130 0.000 1.228 269 R HN 0.500 nan 8.270 nan 0.000 0.469 270 F N -0.372 119.630 119.950 0.086 0.000 2.593 270 F HA 0.609 5.139 4.527 0.007 0.000 0.320 270 F C -1.058 174.768 175.800 0.044 0.000 1.060 270 F CA -1.378 56.647 58.000 0.042 0.000 0.940 270 F CB 0.783 39.787 39.000 0.007 0.000 1.268 270 F HN 0.352 nan 8.300 nan 0.000 0.475 271 L N 2.282 123.270 121.223 -0.393 0.000 2.439 271 L HA 0.291 4.635 4.340 0.007 0.000 0.261 271 L C 1.574 178.048 176.870 -0.661 0.000 1.153 271 L CA -0.250 54.331 54.840 -0.432 0.000 0.808 271 L CB 1.400 43.372 42.059 -0.145 0.000 1.126 271 L HN 1.023 nan 8.230 nan 0.000 0.460 272 E N 1.084 121.018 120.200 -0.444 0.000 2.110 272 E HA -0.204 4.150 4.350 0.007 0.000 0.193 272 E C 1.837 178.363 176.600 -0.124 0.000 0.988 272 E CA 1.782 58.002 56.400 -0.299 0.000 0.804 272 E CB 0.047 29.651 29.700 -0.160 0.000 0.745 272 E HN 0.920 nan 8.360 nan 0.000 0.458 273 C N 0.062 119.309 119.300 -0.088 0.000 2.413 273 C HA -0.098 4.366 4.460 0.007 0.000 0.277 273 C C 3.041 178.045 174.990 0.024 0.000 1.265 273 C CA 1.091 60.093 59.018 -0.026 0.000 1.752 273 C CB -1.091 26.636 27.740 -0.022 0.000 1.998 273 C HN 0.520 nan 8.230 nan 0.000 0.489 274 S N 0.949 116.691 115.700 0.070 0.000 2.368 274 S HA -0.207 4.267 4.470 0.007 0.000 0.225 274 S C 1.994 176.749 174.600 0.257 0.000 1.030 274 S CA 2.082 60.403 58.200 0.201 0.000 0.999 274 S CB -0.396 63.067 63.200 0.439 0.000 0.844 274 S HN 0.857 nan 8.310 nan 0.000 0.459 275 E N 0.308 120.784 120.200 0.460 0.000 2.110 275 E HA -0.080 4.274 4.350 0.007 0.000 0.193 275 E C 2.080 178.726 176.600 0.078 0.000 0.988 275 E CA 1.539 58.152 56.400 0.356 0.000 0.804 275 E CB -0.571 29.351 29.700 0.370 0.000 0.745 275 E HN 0.448 nan 8.360 nan 0.000 0.458 276 S N 1.088 116.815 115.700 0.045 0.000 2.343 276 S HA -0.218 4.256 4.470 0.007 0.000 0.219 276 S C 1.979 176.573 174.600 -0.009 0.000 1.033 276 S CA 1.477 59.678 58.200 0.001 0.000 1.014 276 S CB -0.312 62.884 63.200 -0.006 0.000 0.915 276 S HN 0.412 nan 8.310 nan 0.000 0.435 277 E N 0.601 120.802 120.200 0.001 0.000 2.047 277 E HA -0.101 4.253 4.350 0.007 0.000 0.191 277 E C 1.876 178.463 176.600 -0.021 0.000 0.987 277 E CA 0.800 57.195 56.400 -0.008 0.000 0.799 277 E CB -0.041 29.659 29.700 -0.000 0.000 0.752 277 E HN 0.230 nan 8.360 nan 0.000 0.449 278 L N 0.701 121.913 121.223 -0.018 0.000 2.141 278 L HA -0.071 4.272 4.340 0.007 0.000 0.209 278 L C 0.347 177.162 176.870 -0.091 0.000 1.094 278 L CA 1.360 56.169 54.840 -0.052 0.000 0.763 278 L CB -1.470 40.550 42.059 -0.065 0.000 0.908 278 L HN 0.293 nan 8.230 nan 0.000 0.437 279 N N -0.083 118.560 118.700 -0.095 0.000 2.746 279 N HA -0.181 4.563 4.740 0.007 0.000 0.250 279 N C -0.095 175.264 175.510 -0.251 0.000 1.055 279 N CA 0.191 53.152 53.050 -0.149 0.000 0.699 279 N CB -0.628 37.776 38.487 -0.139 0.000 0.919 279 N HN 0.364 nan 8.380 nan 0.000 0.548 280 R N 0.266 120.615 120.500 -0.252 0.000 2.637 280 R HA 0.318 4.662 4.340 0.007 0.000 0.269 280 R C -0.169 175.928 176.300 -0.338 0.000 1.089 280 R CA -0.330 55.571 56.100 -0.332 0.000 1.177 280 R CB 0.381 30.387 30.300 -0.489 0.000 1.091 280 R HN 0.295 nan 8.270 nan 0.000 0.540 281 H N 0.276 119.215 119.070 -0.219 0.000 2.502 281 H HA 0.203 4.762 4.556 0.006 0.000 0.327 281 H C -0.249 175.035 175.328 -0.074 0.000 1.099 281 H CA -0.263 55.714 56.048 -0.119 0.000 1.323 281 H CB 1.071 30.777 29.762 -0.093 0.000 1.450 281 H HN 0.221 nan 8.280 nan 0.000 0.502 282 K N 2.872 123.345 120.400 0.123 0.000 2.098 282 K HA 0.509 4.833 4.320 0.007 0.000 0.258 282 K C -1.135 175.591 176.600 0.209 0.000 0.973 282 K CA -0.586 55.804 56.287 0.172 0.000 0.898 282 K CB 0.803 33.397 32.500 0.157 0.000 1.057 282 K HN 0.487 nan 8.250 nan 0.000 0.447 283 L N 3.693 125.061 121.223 0.241 0.000 2.381 283 L HA 0.363 4.707 4.340 0.007 0.000 0.268 283 L C -0.151 176.812 176.870 0.155 0.000 0.997 283 L CA -1.207 53.754 54.840 0.202 0.000 0.818 283 L CB 1.810 44.007 42.059 0.230 0.000 1.310 283 L HN 0.726 nan 8.230 nan 0.000 0.416 284 Q N 1.003 120.873 119.800 0.116 0.000 2.180 284 Q HA 0.293 4.637 4.340 0.007 0.000 0.241 284 Q C -1.129 174.920 176.000 0.081 0.000 0.970 284 Q CA -0.783 55.075 55.803 0.091 0.000 0.919 284 Q CB 1.570 30.352 28.738 0.073 0.000 1.222 284 Q HN 0.628 nan 8.270 nan 0.000 0.482 285 D N -1.297 119.145 120.400 0.069 0.000 2.377 285 D HA 0.301 4.945 4.640 0.007 0.000 0.245 285 D C 0.888 177.227 176.300 0.065 0.000 1.196 285 D CA 0.377 54.418 54.000 0.068 0.000 0.962 285 D CB 0.227 41.065 40.800 0.063 0.000 1.127 285 D HN 0.848 nan 8.370 nan 0.000 0.471 286 G N -0.292 108.550 108.800 0.070 0.000 2.162 286 G HA2 -0.256 3.708 3.960 0.007 0.000 0.260 286 G HA3 -0.256 3.708 3.960 0.007 0.000 0.260 286 G C 0.087 175.019 174.900 0.053 0.000 0.976 286 G CA 0.419 45.557 45.100 0.063 0.000 0.655 286 G HN 0.865 nan 8.290 nan 0.000 0.533 287 D N -0.301 120.129 120.400 0.051 0.000 2.329 287 D HA 0.473 5.117 4.640 0.007 0.000 0.246 287 D C 0.553 176.861 176.300 0.014 0.000 1.111 287 D CA -0.524 53.498 54.000 0.037 0.000 0.941 287 D CB 1.182 42.008 40.800 0.042 0.000 1.169 287 D HN 0.123 nan 8.370 nan 0.000 0.441 288 L N 2.294 123.515 121.223 -0.003 0.000 2.439 288 L HA 0.440 4.784 4.340 0.007 0.000 0.259 288 L C -0.983 175.836 176.870 -0.085 0.000 1.129 288 L CA -0.242 54.579 54.840 -0.031 0.000 0.803 288 L CB 1.175 43.217 42.059 -0.029 0.000 1.161 288 L HN 0.357 nan 8.230 nan 0.000 0.462 289 L N 2.460 123.617 121.223 -0.110 0.000 2.409 289 L HA 0.643 4.986 4.340 0.007 0.000 0.262 289 L C -1.497 175.306 176.870 -0.111 0.000 0.992 289 L CA -0.173 54.576 54.840 -0.152 0.000 0.817 289 L CB 1.804 43.770 42.059 -0.153 0.000 1.350 289 L HN 0.581 nan 8.230 nan 0.000 0.411 290 F N 0.906 120.683 119.950 -0.288 0.000 2.662 290 F HA 0.623 5.155 4.527 0.007 0.000 0.312 290 F C -0.799 174.879 175.800 -0.204 0.000 1.113 290 F CA -0.397 57.442 58.000 -0.269 0.000 0.951 290 F CB 2.201 41.017 39.000 -0.307 0.000 1.344 290 F HN 0.406 nan 8.300 nan 0.000 0.462 291 T N 3.651 117.654 114.554 -0.918 0.000 2.788 291 T HA 0.299 4.653 4.350 0.007 0.000 0.296 291 T C 0.741 175.337 174.700 -0.172 0.000 1.009 291 T CA -0.395 61.449 62.100 -0.428 0.000 0.949 291 T CB 0.802 69.404 68.868 -0.443 0.000 0.946 291 T HN 0.839 nan 8.240 nan 0.000 0.453 292 R N 3.635 124.151 120.500 0.028 0.000 2.057 292 R HA 0.059 4.403 4.340 0.007 0.000 0.229 292 R C -0.123 175.985 176.300 -0.319 0.000 1.136 292 R CA 1.120 57.196 56.100 -0.041 0.000 0.952 292 R CB -0.005 30.304 30.300 0.014 0.000 0.848 292 R HN 0.628 nan 8.270 nan 0.000 0.430 293 Y N -0.383 119.931 120.300 0.024 0.000 2.518 293 Y HA 0.142 4.695 4.550 0.004 0.000 0.332 293 Y C 1.414 177.311 175.900 -0.005 0.000 1.276 293 Y CA 0.072 58.184 58.100 0.021 0.000 1.418 293 Y CB 0.467 38.942 38.460 0.025 0.000 1.527 293 Y HN 0.272 nan 8.280 nan 0.000 0.549 294 N N -1.033 117.766 118.700 0.165 0.000 1.910 294 N HA -0.315 4.429 4.740 0.007 0.000 0.214 294 N C 0.984 176.510 175.510 0.027 0.000 1.113 294 N CA 1.990 55.083 53.050 0.072 0.000 3.595 294 N CB -1.401 37.104 38.487 0.030 0.000 0.733 294 N HN 1.243 nan 8.380 nan 0.000 0.352 295 G N 0.097 108.883 108.800 -0.023 0.000 2.720 295 G HA2 -0.277 3.687 3.960 0.007 0.000 0.293 295 G HA3 -0.277 3.687 3.960 0.007 0.000 0.293 295 G C 0.269 175.130 174.900 -0.065 0.000 1.256 295 G CA 2.756 47.832 45.100 -0.040 0.000 0.974 295 G HN 1.974 nan 8.290 nan 0.000 0.551 296 S N -2.397 113.283 115.700 -0.034 0.000 3.576 296 S HA 0.279 4.753 4.470 0.007 0.000 0.280 296 S C -0.514 174.083 174.600 -0.003 0.000 1.207 296 S CA 0.157 58.336 58.200 -0.036 0.000 1.725 296 S CB -0.153 63.008 63.200 -0.066 0.000 1.452 296 S HN 1.433 nan 8.310 nan 0.000 0.296 297 L N 3.793 125.017 121.223 0.000 0.000 2.536 297 L HA 0.305 4.649 4.340 0.007 0.000 0.282 297 L C 1.009 177.903 176.870 0.040 0.000 1.147 297 L CA 0.416 55.269 54.840 0.021 0.000 0.936 297 L CB -1.200 40.872 42.059 0.021 0.000 1.279 297 L HN 0.853 nan 8.230 nan 0.000 0.461 298 E N 2.172 122.405 120.200 0.056 0.000 4.479 298 E HA -0.367 3.987 4.350 0.007 0.000 0.204 298 E C -0.237 176.441 176.600 0.129 0.000 1.503 298 E CA 0.396 56.855 56.400 0.099 0.000 2.489 298 E CB -0.673 29.093 29.700 0.110 0.000 2.112 298 E HN 0.261 nan 8.360 nan 0.000 0.447 299 F N 1.518 121.478 119.950 0.017 0.000 2.519 299 F HA 0.346 4.875 4.527 0.004 0.000 0.381 299 F C 0.154 175.976 175.800 0.036 0.000 1.076 299 F CA 0.530 58.545 58.000 0.025 0.000 1.095 299 F CB 0.043 39.058 39.000 0.026 0.000 1.046 299 F HN 0.418 nan 8.300 nan 0.000 0.559 300 V N 3.339 123.109 119.914 -0.239 0.000 3.279 300 V HA 0.766 4.890 4.120 0.007 0.000 0.296 300 V C -0.023 175.964 176.094 -0.178 0.000 1.470 300 V CA -0.649 61.547 62.300 -0.172 0.000 1.065 300 V CB 1.494 33.280 31.823 -0.062 0.000 1.124 300 V HN 0.790 nan 8.190 nan 0.000 0.461 301 G N -0.461 108.297 108.800 -0.071 0.000 2.569 301 G HA2 0.767 4.731 3.960 0.007 0.000 0.300 301 G HA3 0.767 4.731 3.960 0.007 0.000 0.300 301 G C -1.784 172.950 174.900 -0.276 0.000 1.269 301 G CA -0.694 44.375 45.100 -0.052 0.000 0.959 301 G HN 0.676 nan 8.290 nan 0.000 0.478 302 V N -0.982 118.476 119.914 -0.760 0.000 3.078 302 V HA 0.734 4.858 4.120 0.007 0.000 0.311 302 V C -0.563 175.191 176.094 -0.567 0.000 1.138 302 V CA -0.730 61.265 62.300 -0.508 0.000 1.007 302 V CB 1.732 33.292 31.823 -0.437 0.000 1.045 302 V HN 1.052 nan 8.190 nan 0.000 0.432 303 C N 1.121 120.263 119.300 -0.263 0.000 3.213 303 C HA 1.043 5.507 4.460 0.007 0.000 0.319 303 C C 0.173 175.072 174.990 -0.151 0.000 1.386 303 C CA 0.471 59.383 59.018 -0.178 0.000 1.494 303 C CB 1.417 29.133 27.740 -0.040 0.000 1.905 303 C HN 1.378 nan 8.230 nan 0.000 0.456 304 G N 1.024 109.748 108.800 -0.128 0.000 2.576 304 G HA2 0.595 4.559 3.960 0.007 0.000 0.290 304 G HA3 0.595 4.559 3.960 0.007 0.000 0.290 304 G C -2.410 172.420 174.900 -0.116 0.000 1.442 304 G CA -0.376 44.647 45.100 -0.128 0.000 0.792 304 G HN 1.007 nan 8.290 nan 0.000 0.491 305 L N 0.137 121.267 121.223 -0.154 0.000 2.431 305 L HA 0.682 5.026 4.340 0.007 0.000 0.266 305 L C -1.027 175.861 176.870 0.030 0.000 0.978 305 L CA -0.963 53.818 54.840 -0.099 0.000 0.822 305 L CB 1.879 43.845 42.059 -0.156 0.000 1.310 305 L HN 0.465 nan 8.230 nan 0.000 0.409 306 L N 3.868 125.144 121.223 0.089 0.000 2.421 306 L HA 0.482 4.826 4.340 0.007 0.000 0.263 306 L C -0.142 176.845 176.870 0.195 0.000 1.122 306 L CA 0.194 55.121 54.840 0.144 0.000 0.804 306 L CB 0.872 42.981 42.059 0.085 0.000 1.150 306 L HN 0.474 nan 8.230 nan 0.000 0.457 307 K N 1.810 122.291 120.400 0.135 0.000 2.426 307 K HA 0.754 5.078 4.320 0.007 0.000 0.251 307 K C -1.431 175.190 176.600 0.036 0.000 0.941 307 K CA -0.793 55.543 56.287 0.081 0.000 0.808 307 K CB 1.895 34.377 32.500 -0.031 0.000 1.265 307 K HN 0.716 nan 8.250 nan 0.000 0.432 308 K N 3.529 123.953 120.400 0.040 0.000 2.610 308 K HA 0.328 4.652 4.320 0.007 0.000 0.278 308 K C -1.904 174.727 176.600 0.052 0.000 0.964 308 K CA -1.003 55.307 56.287 0.038 0.000 0.859 308 K CB 1.217 33.744 32.500 0.045 0.000 1.434 308 K HN 0.545 nan 8.250 nan 0.000 0.410 309 L N 1.193 122.461 121.223 0.075 0.000 2.578 309 L HA 0.299 4.643 4.340 0.007 0.000 0.259 309 L C 1.574 178.505 176.870 0.103 0.000 1.082 309 L CA -0.619 54.287 54.840 0.110 0.000 0.843 309 L CB 1.610 43.783 42.059 0.190 0.000 1.535 309 L HN 1.034 nan 8.230 nan 0.000 0.510 310 Q N -0.885 118.958 119.800 0.071 0.000 2.226 310 Q HA -0.236 4.108 4.340 0.007 0.000 0.204 310 Q C 1.592 177.556 176.000 -0.061 0.000 0.975 310 Q CA 1.952 57.733 55.803 -0.036 0.000 0.866 310 Q CB 0.034 28.694 28.738 -0.130 0.000 0.915 310 Q HN 0.694 nan 8.270 nan 0.000 0.440 311 H N -0.500 118.570 119.070 0.000 0.000 2.321 311 H HA -0.014 4.546 4.556 0.006 0.000 0.300 311 H C 0.715 176.036 175.328 -0.011 0.000 1.087 311 H CA 1.489 57.533 56.048 -0.006 0.000 1.319 311 H CB 0.097 29.852 29.762 -0.011 0.000 1.379 311 H HN 0.243 nan 8.280 nan 0.000 0.501 312 Q N 0.315 120.180 119.800 0.108 0.000 2.496 312 Q HA 0.318 4.661 4.340 0.007 0.000 0.286 312 Q C -1.174 174.834 176.000 0.013 0.000 1.103 312 Q CA -1.050 54.773 55.803 0.033 0.000 0.813 312 Q CB 1.992 30.732 28.738 0.003 0.000 1.444 312 Q HN 0.519 nan 8.270 nan 0.000 0.443 313 N N 0.943 119.620 118.700 -0.038 0.000 2.732 313 N HA 0.585 5.328 4.740 0.007 0.000 0.259 313 N C -1.736 173.716 175.510 -0.097 0.000 1.402 313 N CA -0.743 52.302 53.050 -0.008 0.000 0.829 313 N CB 1.760 40.292 38.487 0.076 0.000 1.495 313 N HN 0.529 nan 8.380 nan 0.000 0.511 314 L N 0.294 121.548 121.223 0.051 0.000 2.371 314 L HA 0.689 5.033 4.340 0.007 0.000 0.262 314 L C -1.756 175.327 176.870 0.356 0.000 1.006 314 L CA -0.802 54.104 54.840 0.110 0.000 0.818 314 L CB 2.546 44.669 42.059 0.106 0.000 1.354 314 L HN 0.677 nan 8.230 nan 0.000 0.415 315 L N 2.499 124.001 121.223 0.466 0.000 2.350 315 L HA 0.671 5.015 4.340 0.007 0.000 0.260 315 L C -1.536 175.502 176.870 0.281 0.000 1.015 315 L CA -0.570 54.488 54.840 0.363 0.000 0.821 315 L CB 2.247 44.462 42.059 0.260 0.000 1.370 315 L HN 0.756 nan 8.230 nan 0.000 0.416 316 Y N 0.942 121.261 120.300 0.032 0.000 2.705 316 Y HA 0.834 5.387 4.550 0.005 0.000 0.332 316 Y C -2.984 172.896 175.900 -0.033 0.000 1.157 316 Y CA -2.813 55.295 58.100 0.013 0.000 1.091 316 Y CB 0.122 38.600 38.460 0.030 0.000 1.301 316 Y HN 0.265 nan 8.280 nan 0.000 0.488 317 P HA 0.222 nan 4.420 nan 0.000 0.293 317 P C -0.576 176.766 177.300 0.069 0.000 1.304 317 P CA -0.042 63.058 63.100 -0.001 0.000 0.767 317 P CB 1.403 33.129 31.700 0.044 0.000 1.247 318 D N -0.565 119.856 120.400 0.035 0.000 2.144 318 D HA -0.152 4.492 4.640 0.007 0.000 0.199 318 D C 1.725 178.163 176.300 0.229 0.000 0.984 318 D CA 1.451 55.505 54.000 0.090 0.000 0.834 318 D CB -0.278 40.538 40.800 0.028 0.000 0.955 318 D HN 0.268 nan 8.370 nan 0.000 0.465 319 K N 0.109 120.640 120.400 0.218 0.000 2.152 319 K HA -0.013 4.310 4.320 0.007 0.000 0.206 319 K C 1.007 177.782 176.600 0.291 0.000 1.048 319 K CA 0.192 56.688 56.287 0.347 0.000 0.933 319 K CB -0.329 32.302 32.500 0.219 0.000 0.721 319 K HN 0.294 nan 8.250 nan 0.000 0.447 320 L N 0.452 121.845 121.223 0.284 0.000 2.360 320 L HA 0.421 4.765 4.340 0.007 0.000 0.271 320 L C -0.472 176.505 176.870 0.179 0.000 1.057 320 L CA -0.623 54.297 54.840 0.134 0.000 0.803 320 L CB 1.127 43.178 42.059 -0.014 0.000 1.207 320 L HN -0.065 nan 8.230 nan 0.000 0.445 321 I N 3.191 123.747 120.570 -0.023 0.000 2.689 321 I HA 0.483 4.657 4.170 0.007 0.000 0.299 321 I C -0.965 175.047 176.117 -0.175 0.000 1.059 321 I CA -0.713 60.600 61.300 0.022 0.000 1.055 321 I CB 1.741 39.782 38.000 0.067 0.000 1.243 321 I HN 0.699 nan 8.210 nan 0.000 0.425 322 R N 4.949 125.398 120.500 -0.086 0.000 2.854 322 R HA 0.894 5.238 4.340 0.007 0.000 0.271 322 R C -1.820 174.442 176.300 -0.064 0.000 0.996 322 R CA -0.664 55.367 56.100 -0.116 0.000 0.961 322 R CB 2.113 32.421 30.300 0.013 0.000 1.182 322 R HN 0.723 nan 8.270 nan 0.000 0.479 323 A N 2.774 125.559 122.820 -0.059 0.000 2.486 323 A HA 0.544 4.868 4.320 0.007 0.000 0.300 323 A C -1.482 176.099 177.584 -0.004 0.000 1.048 323 A CA -0.785 51.229 52.037 -0.039 0.000 0.696 323 A CB 1.718 20.683 19.000 -0.057 0.000 1.278 323 A HN 0.778 nan 8.150 nan 0.000 0.405 324 R N 2.148 122.654 120.500 0.009 0.000 2.599 324 R HA 0.697 5.041 4.340 0.007 0.000 0.295 324 R C -1.608 174.709 176.300 0.028 0.000 0.963 324 R CA -0.675 55.440 56.100 0.025 0.000 0.883 324 R CB 1.098 31.416 30.300 0.029 0.000 1.171 324 R HN 0.707 nan 8.270 nan 0.000 0.450 325 L N 3.740 124.985 121.223 0.036 0.000 2.276 325 L HA 0.205 4.548 4.340 0.007 0.000 0.286 325 L C 1.551 178.438 176.870 0.027 0.000 1.061 325 L CA -0.328 54.534 54.840 0.036 0.000 0.807 325 L CB 1.610 43.695 42.059 0.043 0.000 1.177 325 L HN 0.885 nan 8.230 nan 0.000 0.429 326 T N 2.636 117.203 114.554 0.021 0.000 2.536 326 T HA -0.149 4.205 4.350 0.007 0.000 0.236 326 T C 1.539 176.248 174.700 0.016 0.000 1.227 326 T CA 1.995 64.105 62.100 0.017 0.000 1.505 326 T CB 0.192 69.069 68.868 0.015 0.000 0.969 326 T HN 0.812 nan 8.240 nan 0.000 0.390 327 K N -0.482 119.924 120.400 0.010 0.000 2.172 327 K HA 0.175 4.499 4.320 0.007 0.000 0.203 327 K C 0.435 177.038 176.600 0.004 0.000 1.040 327 K CA 0.430 56.721 56.287 0.007 0.000 0.974 327 K CB 0.127 32.628 32.500 0.003 0.000 0.857 327 K HN 0.272 nan 8.250 nan 0.000 0.464 328 D N 0.803 121.202 120.400 -0.003 0.000 2.425 328 D HA 0.565 5.209 4.640 0.007 0.000 0.240 328 D C -1.507 174.786 176.300 -0.011 0.000 1.080 328 D CA -0.302 53.692 54.000 -0.011 0.000 0.836 328 D CB 1.769 42.554 40.800 -0.024 0.000 1.125 328 D HN 0.462 nan 8.370 nan 0.000 0.525 329 A N 3.178 125.997 122.820 -0.003 0.000 2.550 329 A HA 0.428 4.752 4.320 0.007 0.000 0.295 329 A C -2.076 175.524 177.584 0.026 0.000 1.001 329 A CA -0.792 51.248 52.037 0.006 0.000 0.660 329 A CB 0.562 19.579 19.000 0.028 0.000 1.308 329 A HN 0.502 nan 8.150 nan 0.000 0.426 330 L N 2.973 124.226 121.223 0.050 0.000 2.316 330 L HA 0.533 4.877 4.340 0.007 0.000 0.280 330 L C -1.520 175.427 176.870 0.127 0.000 1.006 330 L CA -2.491 52.395 54.840 0.077 0.000 0.836 330 L CB 2.365 44.468 42.059 0.072 0.000 1.221 330 L HN 0.620 nan 8.230 nan 0.000 0.418 331 P HA -0.197 nan 4.420 nan 0.000 0.216 331 P C 0.726 178.095 177.300 0.115 0.000 1.153 331 P CA 1.306 64.470 63.100 0.107 0.000 0.858 331 P CB 0.539 32.283 31.700 0.073 0.000 0.789 332 E N -1.118 119.143 120.200 0.101 0.000 2.072 332 E HA -0.181 4.173 4.350 0.007 0.000 0.191 332 E C 2.141 178.809 176.600 0.114 0.000 0.985 332 E CA 0.950 57.399 56.400 0.081 0.000 0.801 332 E CB -1.244 28.498 29.700 0.070 0.000 0.750 332 E HN 0.327 nan 8.360 nan 0.000 0.452 333 Y N 0.585 120.918 120.300 0.055 0.000 2.181 333 Y HA -0.174 4.380 4.550 0.007 0.000 0.288 333 Y C 2.100 178.046 175.900 0.076 0.000 1.146 333 Y CA 1.506 59.643 58.100 0.061 0.000 1.164 333 Y CB -0.190 38.287 38.460 0.029 0.000 0.982 333 Y HN 0.074 nan 8.280 nan 0.000 0.515 334 I N -0.000 120.649 120.570 0.131 0.000 2.226 334 I HA -0.276 3.898 4.170 0.007 0.000 0.245 334 I C 2.477 178.667 176.117 0.121 0.000 1.100 334 I CA 1.899 63.227 61.300 0.047 0.000 1.374 334 I CB -0.337 37.783 38.000 0.201 0.000 1.057 334 I HN 0.414 nan 8.210 nan 0.000 0.413 335 E N 0.602 120.938 120.200 0.227 0.000 2.077 335 E HA -0.296 4.058 4.350 0.007 0.000 0.193 335 E C 2.172 178.882 176.600 0.183 0.000 0.989 335 E CA 1.612 58.193 56.400 0.302 0.000 0.800 335 E CB -0.134 29.631 29.700 0.107 0.000 0.746 335 E HN 0.509 nan 8.360 nan 0.000 0.452 336 I N 0.350 120.929 120.570 0.015 0.000 2.286 336 I HA -0.205 3.969 4.170 0.007 0.000 0.248 336 I C 1.927 178.005 176.117 -0.064 0.000 1.115 336 I CA 1.056 62.336 61.300 -0.034 0.000 1.392 336 I CB -0.368 37.596 38.000 -0.059 0.000 1.065 336 I HN 0.209 nan 8.210 nan 0.000 0.418 337 F N 0.413 120.174 119.950 -0.316 0.000 2.126 337 F HA -0.270 4.261 4.527 0.007 0.000 0.299 337 F C 2.017 177.667 175.800 -0.251 0.000 1.096 337 F CA 1.748 59.525 58.000 -0.372 0.000 1.255 337 F CB -0.544 38.115 39.000 -0.567 0.000 0.997 337 F HN 0.076 nan 8.300 nan 0.000 0.479 338 F N -0.335 119.652 119.950 0.060 0.000 2.102 338 F HA -0.187 4.344 4.527 0.007 0.000 0.298 338 F C 2.986 178.740 175.800 -0.077 0.000 1.105 338 F CA 1.695 59.713 58.000 0.030 0.000 1.239 338 F CB -1.429 37.647 39.000 0.128 0.000 0.991 338 F HN -0.017 nan 8.300 nan 0.000 0.474 339 S N -0.091 115.680 115.700 0.118 0.000 2.474 339 S HA -0.091 4.383 4.470 0.007 0.000 0.235 339 S C 1.097 175.671 174.600 -0.043 0.000 0.997 339 S CA 0.471 58.692 58.200 0.035 0.000 0.949 339 S CB -0.901 62.309 63.200 0.017 0.000 0.766 339 S HN 0.358 nan 8.310 nan 0.000 0.517 340 S N 1.562 117.170 115.700 -0.153 0.000 2.563 340 S HA 0.164 4.638 4.470 0.007 0.000 0.284 340 S C -1.879 172.630 174.600 -0.152 0.000 1.331 340 S CA -0.844 57.244 58.200 -0.187 0.000 1.047 340 S CB 0.408 63.391 63.200 -0.361 0.000 0.859 340 S HN 0.151 nan 8.310 nan 0.000 0.514 341 P HA -0.012 nan 4.420 nan 0.000 0.223 341 P C 1.675 178.934 177.300 -0.069 0.000 1.151 341 P CA 0.890 63.957 63.100 -0.055 0.000 0.787 341 P CB -0.064 31.621 31.700 -0.025 0.000 0.788 342 S N -0.301 115.328 115.700 -0.118 0.000 2.368 342 S HA -0.183 4.291 4.470 0.007 0.000 0.225 342 S C 1.953 176.501 174.600 -0.087 0.000 1.030 342 S CA 1.430 59.573 58.200 -0.095 0.000 0.999 342 S CB -0.881 62.247 63.200 -0.120 0.000 0.844 342 S HN 0.082 nan 8.310 nan 0.000 0.459 343 A N 2.298 125.011 122.820 -0.178 0.000 1.933 343 A HA -0.070 4.254 4.320 0.007 0.000 0.218 343 A C 2.229 179.811 177.584 -0.004 0.000 1.175 343 A CA 1.164 53.144 52.037 -0.096 0.000 0.628 343 A CB -0.545 18.370 19.000 -0.141 0.000 0.814 343 A HN 0.476 nan 8.150 nan 0.000 0.444 344 R N 0.231 120.721 120.500 -0.016 0.000 2.073 344 R HA -0.136 4.208 4.340 0.007 0.000 0.234 344 R C 2.019 178.348 176.300 0.050 0.000 1.134 344 R CA 1.437 57.548 56.100 0.020 0.000 0.952 344 R CB -1.361 28.945 30.300 0.009 0.000 0.850 344 R HN 0.773 nan 8.270 nan 0.000 0.433 345 N N 0.664 119.384 118.700 0.033 0.000 2.120 345 N HA -0.125 4.619 4.740 0.007 0.000 0.188 345 N C 1.607 177.158 175.510 0.069 0.000 1.024 345 N CA 1.361 54.438 53.050 0.047 0.000 0.852 345 N CB 0.113 38.617 38.487 0.028 0.000 1.003 345 N HN 0.190 nan 8.380 nan 0.000 0.424 346 A N 1.519 124.382 122.820 0.072 0.000 1.902 346 A HA -0.147 4.177 4.320 0.007 0.000 0.217 346 A C 2.291 179.956 177.584 0.135 0.000 1.181 346 A CA 1.258 53.354 52.037 0.098 0.000 0.623 346 A CB -0.638 18.430 19.000 0.114 0.000 0.818 346 A HN 0.442 nan 8.150 nan 0.000 0.443 347 M N -1.361 118.332 119.600 0.156 0.000 2.086 347 M HA -0.117 4.367 4.480 0.007 0.000 0.261 347 M C 2.327 178.845 176.300 0.363 0.000 1.067 347 M CA 2.249 57.701 55.300 0.254 0.000 1.116 347 M CB -0.157 32.537 32.600 0.157 0.000 1.348 347 M HN 0.556 nan 8.290 nan 0.000 0.407 348 M N -0.194 119.568 119.600 0.270 0.000 2.175 348 M HA -0.246 4.238 4.480 0.007 0.000 0.264 348 M C 1.754 178.133 176.300 0.131 0.000 1.063 348 M CA 1.915 57.367 55.300 0.253 0.000 1.119 348 M CB -0.445 32.253 32.600 0.164 0.000 1.377 348 M HN 0.453 nan 8.290 nan 0.000 0.415 349 N N -0.780 117.982 118.700 0.102 0.000 2.142 349 N HA -0.217 4.527 4.740 0.007 0.000 0.186 349 N C 1.994 177.530 175.510 0.044 0.000 1.023 349 N CA 1.393 54.478 53.050 0.059 0.000 0.852 349 N CB -0.089 38.429 38.487 0.053 0.000 0.998 349 N HN 0.533 nan 8.380 nan 0.000 0.424 350 C N 0.580 119.926 119.300 0.077 0.000 2.429 350 C HA 0.065 4.529 4.460 0.007 0.000 0.277 350 C C 0.826 175.799 174.990 -0.029 0.000 1.262 350 C CA 0.415 59.465 59.018 0.054 0.000 1.733 350 C CB -0.598 27.207 27.740 0.108 0.000 2.010 350 C HN 0.149 nan 8.230 nan 0.000 0.483 351 V N 1.833 121.684 119.914 -0.106 0.000 2.483 351 V HA 0.345 4.469 4.120 0.007 0.000 0.297 351 V C -0.255 175.644 176.094 -0.326 0.000 1.027 351 V CA -0.576 61.507 62.300 -0.363 0.000 0.855 351 V CB 1.465 32.738 31.823 -0.916 0.000 0.995 351 V HN 0.323 nan 8.190 nan 0.000 0.424 352 K N 1.119 121.401 120.400 -0.195 0.000 2.117 352 K HA 0.399 4.723 4.320 0.007 0.000 0.240 352 K C 0.480 176.992 176.600 -0.145 0.000 1.031 352 K CA -0.417 55.805 56.287 -0.107 0.000 0.909 352 K CB 0.785 33.253 32.500 -0.053 0.000 1.097 352 K HN 0.692 nan 8.250 nan 0.000 0.492 353 T N 0.373 114.899 114.554 -0.047 0.000 2.867 353 T HA 0.020 4.374 4.350 0.007 0.000 0.297 353 T C -0.119 174.551 174.700 -0.050 0.000 0.989 353 T CA 0.542 62.627 62.100 -0.025 0.000 1.159 353 T CB 0.072 68.954 68.868 0.023 0.000 0.928 353 T HN 0.566 nan 8.240 nan 0.000 0.538 354 T N 2.192 116.710 114.554 -0.061 0.000 2.654 354 T HA 0.425 4.778 4.350 0.007 0.000 0.289 354 T C 1.434 176.122 174.700 -0.020 0.000 1.062 354 T CA 0.124 62.193 62.100 -0.051 0.000 1.041 354 T CB 1.036 69.853 68.868 -0.085 0.000 1.417 354 T HN 0.552 nan 8.240 nan 0.000 0.510 355 S N -0.064 115.629 115.700 -0.011 0.000 2.353 355 S HA 0.109 4.583 4.470 0.007 0.000 0.222 355 S C 1.268 175.880 174.600 0.021 0.000 1.035 355 S CA 1.656 59.862 58.200 0.010 0.000 1.025 355 S CB -1.237 61.971 63.200 0.012 0.000 0.902 355 S HN 0.986 nan 8.310 nan 0.000 0.440 356 G N 2.299 111.104 108.800 0.008 0.000 2.327 356 G HA2 0.396 4.360 3.960 0.007 0.000 0.278 356 G HA3 0.396 4.360 3.960 0.007 0.000 0.278 356 G C -0.476 174.449 174.900 0.042 0.000 1.145 356 G CA -0.116 45.001 45.100 0.028 0.000 1.097 356 G HN 0.555 nan 8.290 nan 0.000 0.430 357 Q N 2.001 121.850 119.800 0.081 0.000 2.630 357 Q HA 0.283 4.626 4.340 0.007 0.000 0.295 357 Q C -0.399 175.670 176.000 0.115 0.000 0.944 357 Q CA -0.821 55.054 55.803 0.120 0.000 0.766 357 Q CB 1.100 29.887 28.738 0.081 0.000 1.471 357 Q HN 0.326 nan 8.270 nan 0.000 0.416 358 K N -0.575 119.899 120.400 0.124 0.000 3.071 358 K HA -0.167 4.156 4.320 0.007 0.000 0.265 358 K C -0.454 176.156 176.600 0.015 0.000 1.060 358 K CA 1.284 57.614 56.287 0.073 0.000 0.767 358 K CB -1.832 30.716 32.500 0.080 0.000 1.241 358 K HN 0.912 nan 8.250 nan 0.000 0.486 359 G N -0.423 108.384 108.800 0.011 0.000 2.489 359 G HA2 0.565 4.528 3.960 0.007 0.000 0.291 359 G HA3 0.565 4.528 3.960 0.007 0.000 0.291 359 G C -1.588 173.309 174.900 -0.006 0.000 1.487 359 G CA -0.727 44.291 45.100 -0.136 0.000 0.795 359 G HN 0.120 nan 8.290 nan 0.000 0.513 360 I N 0.907 121.443 120.570 -0.058 0.000 2.545 360 I HA 0.634 4.808 4.170 0.007 0.000 0.292 360 I C 0.585 176.710 176.117 0.013 0.000 1.040 360 I CA -0.798 60.516 61.300 0.025 0.000 1.068 360 I CB 2.130 40.115 38.000 -0.026 0.000 1.251 360 I HN 0.764 nan 8.210 nan 0.000 0.424 361 S N 4.321 120.070 115.700 0.081 0.000 2.617 361 S HA 0.356 4.830 4.470 0.007 0.000 0.269 361 S C 1.081 175.677 174.600 -0.006 0.000 1.292 361 S CA -0.065 58.157 58.200 0.037 0.000 1.010 361 S CB 1.537 64.774 63.200 0.061 0.000 0.944 361 S HN 0.863 nan 8.310 nan 0.000 0.536 362 G N 0.861 109.652 108.800 -0.015 0.000 2.408 362 G HA2 -0.196 3.768 3.960 0.007 0.000 0.217 362 G HA3 -0.196 3.768 3.960 0.007 0.000 0.217 362 G C 1.246 176.125 174.900 -0.036 0.000 1.150 362 G CA 0.823 45.898 45.100 -0.041 0.000 0.776 362 G HN 0.797 nan 8.290 nan 0.000 0.542 363 K N 0.307 120.703 120.400 -0.006 0.000 2.057 363 K HA -0.125 4.198 4.320 0.007 0.000 0.207 363 K C 1.955 178.564 176.600 0.015 0.000 1.049 363 K CA 1.625 57.913 56.287 0.003 0.000 0.931 363 K CB -0.107 32.403 32.500 0.016 0.000 0.714 363 K HN 0.109 nan 8.250 nan 0.000 0.440 364 D N 0.845 121.268 120.400 0.037 0.000 2.097 364 D HA -0.184 4.460 4.640 0.007 0.000 0.195 364 D C 1.864 178.178 176.300 0.023 0.000 0.989 364 D CA 1.065 55.109 54.000 0.073 0.000 0.827 364 D CB -0.151 40.748 40.800 0.166 0.000 0.966 364 D HN 0.309 nan 8.370 nan 0.000 0.456 365 I N 0.600 121.131 120.570 -0.064 0.000 2.226 365 I HA -0.273 3.901 4.170 0.007 0.000 0.245 365 I C 1.901 177.989 176.117 -0.048 0.000 1.100 365 I CA 1.325 62.545 61.300 -0.134 0.000 1.374 365 I CB 0.144 37.955 38.000 -0.316 0.000 1.057 365 I HN -0.103 nan 8.210 nan 0.000 0.413 366 K N -0.097 120.278 120.400 -0.043 0.000 2.057 366 K HA -0.171 4.153 4.320 0.007 0.000 0.207 366 K C 2.182 178.794 176.600 0.020 0.000 1.049 366 K CA 1.631 57.903 56.287 -0.026 0.000 0.931 366 K CB -0.308 32.161 32.500 -0.052 0.000 0.714 366 K HN 0.217 nan 8.250 nan 0.000 0.440 367 S N 0.949 116.672 115.700 0.039 0.000 2.507 367 S HA -0.115 4.359 4.470 0.007 0.000 0.235 367 S C 0.719 175.394 174.600 0.125 0.000 0.988 367 S CA 0.254 58.501 58.200 0.079 0.000 0.944 367 S CB -0.118 63.129 63.200 0.078 0.000 0.762 367 S HN 0.249 nan 8.310 nan 0.000 0.526 368 Q N 1.277 121.149 119.800 0.120 0.000 2.349 368 Q HA 0.123 4.467 4.340 0.007 0.000 0.287 368 Q C -0.779 175.342 176.000 0.201 0.000 1.044 368 Q CA 0.026 55.928 55.803 0.165 0.000 0.918 368 Q CB 0.664 29.506 28.738 0.173 0.000 1.242 368 Q HN 0.193 nan 8.270 nan 0.000 0.405 369 V N 4.507 124.582 119.914 0.269 0.000 2.649 369 V HA 0.456 4.580 4.120 0.007 0.000 0.292 369 V C -0.087 176.185 176.094 0.297 0.000 1.055 369 V CA -0.160 62.382 62.300 0.403 0.000 1.023 369 V CB 1.291 33.357 31.823 0.405 0.000 0.992 369 V HN 0.632 nan 8.190 nan 0.000 0.480 370 V N 5.828 125.852 119.914 0.184 0.000 3.147 370 V HA 0.570 4.694 4.120 0.007 0.000 0.299 370 V C -0.990 174.982 176.094 -0.203 0.000 1.302 370 V CA -0.708 61.487 62.300 -0.176 0.000 1.015 370 V CB 2.374 33.981 31.823 -0.359 0.000 1.086 370 V HN 0.851 nan 8.190 nan 0.000 0.437 371 L N 3.548 124.610 121.223 -0.269 0.000 2.375 371 L HA 0.766 5.110 4.340 0.007 0.000 0.268 371 L C -1.179 175.563 176.870 -0.212 0.000 1.058 371 L CA -0.726 54.040 54.840 -0.123 0.000 0.803 371 L CB 1.665 43.696 42.059 -0.046 0.000 1.212 371 L HN 0.614 nan 8.230 nan 0.000 0.451 372 L N 3.720 124.845 121.223 -0.164 0.000 2.377 372 L HA 0.649 4.993 4.340 0.007 0.000 0.270 372 L C -2.643 174.138 176.870 -0.147 0.000 0.991 372 L CA -1.682 53.053 54.840 -0.175 0.000 0.851 372 L CB 1.535 43.484 42.059 -0.183 0.000 1.218 372 L HN 0.606 nan 8.230 nan 0.000 0.420 373 P HA 0.534 nan 4.420 nan 0.000 0.281 373 P C -2.914 174.279 177.300 -0.179 0.000 1.281 373 P CA -1.841 61.143 63.100 -0.194 0.000 0.811 373 P CB 0.188 31.710 31.700 -0.296 0.000 1.154 374 P HA 0.062 nan 4.420 nan 0.000 0.274 374 P C 1.121 178.337 177.300 -0.141 0.000 1.246 374 P CA -0.183 62.845 63.100 -0.120 0.000 0.795 374 P CB 0.586 32.229 31.700 -0.094 0.000 1.006 375 V N 1.219 121.071 119.914 -0.103 0.000 2.295 375 V HA -0.249 3.875 4.120 0.007 0.000 0.246 375 V C 2.578 178.620 176.094 -0.087 0.000 1.049 375 V CA 2.371 64.617 62.300 -0.091 0.000 1.024 375 V CB -1.181 30.609 31.823 -0.056 0.000 0.648 375 V HN 0.583 nan 8.190 nan 0.000 0.447 376 K N 0.655 121.012 120.400 -0.071 0.000 2.057 376 K HA -0.209 4.115 4.320 0.007 0.000 0.207 376 K C 2.165 178.724 176.600 -0.068 0.000 1.049 376 K CA 1.931 58.184 56.287 -0.056 0.000 0.931 376 K CB -0.382 32.090 32.500 -0.048 0.000 0.714 376 K HN 0.551 nan 8.250 nan 0.000 0.440 377 E N -0.008 120.133 120.200 -0.098 0.000 2.110 377 E HA -0.228 4.126 4.350 0.007 0.000 0.193 377 E C 1.928 178.444 176.600 -0.140 0.000 0.988 377 E CA 1.197 57.533 56.400 -0.106 0.000 0.804 377 E CB 0.041 29.663 29.700 -0.130 0.000 0.745 377 E HN 0.435 nan 8.360 nan 0.000 0.458 378 Q N -0.100 119.560 119.800 -0.232 0.000 2.084 378 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 378 Q C 2.228 178.172 176.000 -0.094 0.000 0.978 378 Q CA 1.381 56.961 55.803 -0.370 0.000 0.844 378 Q CB -0.170 28.314 28.738 -0.423 0.000 0.898 378 Q HN 0.317 nan 8.270 nan 0.000 0.426 379 A N 1.399 124.195 122.820 -0.040 0.000 1.902 379 A HA -0.237 4.087 4.320 0.007 0.000 0.217 379 A C 1.849 179.465 177.584 0.054 0.000 1.181 379 A CA 1.529 53.581 52.037 0.026 0.000 0.623 379 A CB -0.405 18.602 19.000 0.013 0.000 0.818 379 A HN 0.342 nan 8.150 nan 0.000 0.443 380 E N -0.301 119.919 120.200 0.033 0.000 2.077 380 E HA -0.161 4.193 4.350 0.007 0.000 0.193 380 E C 1.888 178.556 176.600 0.112 0.000 0.989 380 E CA 1.308 57.742 56.400 0.057 0.000 0.800 380 E CB -0.317 29.404 29.700 0.035 0.000 0.746 380 E HN 0.715 nan 8.360 nan 0.000 0.452 381 I N 0.727 121.381 120.570 0.141 0.000 2.226 381 I HA -0.245 3.929 4.170 0.007 0.000 0.245 381 I C 2.357 178.648 176.117 0.289 0.000 1.100 381 I CA 0.749 62.200 61.300 0.253 0.000 1.374 381 I CB -0.235 37.962 38.000 0.328 0.000 1.057 381 I HN -0.016 nan 8.210 nan 0.000 0.413 382 V N 0.811 120.888 119.914 0.271 0.000 2.343 382 V HA -0.295 3.829 4.120 0.007 0.000 0.247 382 V C 2.625 178.815 176.094 0.159 0.000 1.051 382 V CA 1.971 64.409 62.300 0.230 0.000 1.036 382 V CB -0.834 31.110 31.823 0.202 0.000 0.654 382 V HN 0.412 nan 8.190 nan 0.000 0.451 383 R N -0.050 120.526 120.500 0.127 0.000 2.081 383 R HA -0.188 4.156 4.340 0.007 0.000 0.235 383 R C 2.546 178.895 176.300 0.082 0.000 1.131 383 R CA 1.785 57.939 56.100 0.090 0.000 0.960 383 R CB -0.253 30.089 30.300 0.069 0.000 0.856 383 R HN 0.415 nan 8.270 nan 0.000 0.436 384 R N -0.102 120.454 120.500 0.094 0.000 2.073 384 R HA -0.106 4.238 4.340 0.007 0.000 0.234 384 R C 2.075 178.351 176.300 -0.041 0.000 1.134 384 R CA 1.734 57.845 56.100 0.018 0.000 0.952 384 R CB -0.150 30.192 30.300 0.070 0.000 0.850 384 R HN 0.125 nan 8.270 nan 0.000 0.433 385 V N 0.945 120.912 119.914 0.087 0.000 2.343 385 V HA -0.230 3.894 4.120 0.007 0.000 0.247 385 V C 2.268 178.530 176.094 0.279 0.000 1.051 385 V CA 2.181 64.575 62.300 0.157 0.000 1.036 385 V CB -0.570 31.434 31.823 0.301 0.000 0.654 385 V HN 0.470 nan 8.190 nan 0.000 0.451 386 E N -0.370 119.951 120.200 0.201 0.000 2.110 386 E HA -0.251 4.103 4.350 0.007 0.000 0.193 386 E C 2.322 179.056 176.600 0.224 0.000 0.988 386 E CA 1.099 57.614 56.400 0.193 0.000 0.804 386 E CB 0.005 29.754 29.700 0.081 0.000 0.745 386 E HN 0.553 nan 8.360 nan 0.000 0.458 387 Q N 0.481 120.354 119.800 0.121 0.000 2.124 387 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 387 Q C 2.384 178.426 176.000 0.069 0.000 0.977 387 Q CA 0.907 56.755 55.803 0.076 0.000 0.850 387 Q CB -0.451 28.298 28.738 0.017 0.000 0.901 387 Q HN 0.421 nan 8.270 nan 0.000 0.429 388 L N -0.268 120.954 121.223 -0.001 0.000 2.083 388 L HA -0.163 4.181 4.340 0.007 0.000 0.209 388 L C 2.030 178.846 176.870 -0.092 0.000 1.083 388 L CA 1.032 55.793 54.840 -0.131 0.000 0.752 388 L CB -0.204 41.648 42.059 -0.345 0.000 0.899 388 L HN 0.053 nan 8.230 nan 0.000 0.433 389 F N 0.151 120.103 119.950 0.004 0.000 2.171 389 F HA -0.214 4.317 4.527 0.006 0.000 0.300 389 F C 2.638 178.467 175.800 0.047 0.000 1.090 389 F CA 1.221 59.237 58.000 0.025 0.000 1.293 389 F CB -0.867 38.144 39.000 0.018 0.000 1.013 389 F HN 0.164 nan 8.300 nan 0.000 0.486 390 A N -0.776 122.177 122.820 0.220 0.000 1.940 390 A HA -0.286 4.037 4.320 0.007 0.000 0.219 390 A C 2.058 179.705 177.584 0.106 0.000 1.176 390 A CA 1.667 53.790 52.037 0.143 0.000 0.631 390 A CB -1.474 17.593 19.000 0.113 0.000 0.814 390 A HN 0.520 nan 8.150 nan 0.000 0.446 391 Y N 0.663 120.971 120.300 0.013 0.000 2.181 391 Y HA -0.119 4.435 4.550 0.006 0.000 0.288 391 Y C 2.597 178.506 175.900 0.016 0.000 1.146 391 Y CA 1.265 59.361 58.100 -0.006 0.000 1.164 391 Y CB -0.488 37.940 38.460 -0.054 0.000 0.982 391 Y HN 0.313 nan 8.280 nan 0.000 0.515 392 A N 0.142 122.983 122.820 0.034 0.000 1.940 392 A HA -0.208 4.116 4.320 0.007 0.000 0.219 392 A C 1.896 179.512 177.584 0.053 0.000 1.176 392 A CA 2.032 54.078 52.037 0.014 0.000 0.631 392 A CB -0.824 18.198 19.000 0.037 0.000 0.814 392 A HN 0.546 nan 8.150 nan 0.000 0.446 393 D N -1.130 119.291 120.400 0.036 0.000 2.117 393 D HA -0.107 4.536 4.640 0.007 0.000 0.197 393 D C 2.034 178.308 176.300 -0.044 0.000 0.987 393 D CA 1.801 55.821 54.000 0.034 0.000 0.829 393 D CB -0.709 40.114 40.800 0.039 0.000 0.961 393 D HN 0.414 nan 8.370 nan 0.000 0.460 394 T N 0.319 114.787 114.554 -0.144 0.000 2.746 394 T HA -0.110 4.244 4.350 0.007 0.000 0.267 394 T C 2.042 176.640 174.700 -0.171 0.000 1.039 394 T CA 0.622 62.622 62.100 -0.167 0.000 1.142 394 T CB -0.342 68.394 68.868 -0.221 0.000 0.866 394 T HN 0.148 nan 8.240 nan 0.000 0.444 395 I N 0.253 120.679 120.570 -0.239 0.000 2.286 395 I HA -0.146 4.027 4.170 0.007 0.000 0.248 395 I C 2.354 178.444 176.117 -0.046 0.000 1.115 395 I CA 1.733 62.967 61.300 -0.110 0.000 1.392 395 I CB -0.168 37.841 38.000 0.015 0.000 1.065 395 I HN 0.402 nan 8.210 nan 0.000 0.418 396 E N 0.615 120.786 120.200 -0.047 0.000 2.085 396 E HA -0.282 4.072 4.350 0.007 0.000 0.194 396 E C 2.125 178.662 176.600 -0.105 0.000 0.994 396 E CA 1.381 57.694 56.400 -0.144 0.000 0.801 396 E CB -0.066 29.554 29.700 -0.134 0.000 0.743 396 E HN 0.515 nan 8.360 nan 0.000 0.453 397 K N 0.743 121.099 120.400 -0.072 0.000 2.057 397 K HA -0.218 4.106 4.320 0.007 0.000 0.207 397 K C 2.305 178.873 176.600 -0.053 0.000 1.049 397 K CA 1.266 57.519 56.287 -0.057 0.000 0.931 397 K CB -0.118 32.354 32.500 -0.046 0.000 0.714 397 K HN 0.104 nan 8.250 nan 0.000 0.440 398 Q N 0.948 120.717 119.800 -0.052 0.000 2.135 398 Q HA -0.167 4.176 4.340 0.007 0.000 0.204 398 Q C 1.944 177.921 176.000 -0.039 0.000 0.981 398 Q CA 1.439 57.220 55.803 -0.037 0.000 0.856 398 Q CB 0.094 28.816 28.738 -0.026 0.000 0.902 398 Q HN 0.116 nan 8.270 nan 0.000 0.425 399 V N 1.826 121.707 119.914 -0.055 0.000 2.343 399 V HA -0.284 3.840 4.120 0.007 0.000 0.247 399 V C 2.072 178.133 176.094 -0.054 0.000 1.051 399 V CA 1.919 64.183 62.300 -0.059 0.000 1.036 399 V CB -0.775 30.991 31.823 -0.095 0.000 0.654 399 V HN 0.458 nan 8.190 nan 0.000 0.451 400 N N 1.449 120.113 118.700 -0.060 0.000 2.069 400 N HA -0.187 4.557 4.740 0.007 0.000 0.191 400 N C 1.762 177.249 175.510 -0.038 0.000 1.031 400 N CA 1.881 54.901 53.050 -0.051 0.000 0.852 400 N CB -0.537 37.920 38.487 -0.050 0.000 1.018 400 N HN 0.764 nan 8.380 nan 0.000 0.423 401 N N 1.423 120.103 118.700 -0.033 0.000 2.166 401 N HA -0.104 4.640 4.740 0.007 0.000 0.186 401 N C 1.756 177.252 175.510 -0.023 0.000 1.019 401 N CA 1.224 54.259 53.050 -0.026 0.000 0.856 401 N CB -0.310 38.164 38.487 -0.022 0.000 0.993 401 N HN 0.060 nan 8.380 nan 0.000 0.426 402 A N 2.113 124.919 122.820 -0.024 0.000 1.908 402 A HA -0.045 4.279 4.320 0.007 0.000 0.218 402 A C 2.550 180.122 177.584 -0.020 0.000 1.181 402 A CA 0.991 53.016 52.037 -0.019 0.000 0.627 402 A CB -0.760 18.230 19.000 -0.017 0.000 0.818 402 A HN 0.294 nan 8.150 nan 0.000 0.445 403 L N -0.927 120.281 121.223 -0.025 0.000 2.083 403 L HA -0.198 4.146 4.340 0.007 0.000 0.209 403 L C 3.085 179.941 176.870 -0.023 0.000 1.083 403 L CA 1.037 55.863 54.840 -0.024 0.000 0.752 403 L CB -0.665 41.377 42.059 -0.029 0.000 0.899 403 L HN 0.444 nan 8.230 nan 0.000 0.433 404 A N 0.328 123.134 122.820 -0.024 0.000 1.933 404 A HA -0.210 4.114 4.320 0.007 0.000 0.218 404 A C 2.389 179.960 177.584 -0.022 0.000 1.175 404 A CA 1.486 53.509 52.037 -0.023 0.000 0.628 404 A CB -0.456 18.531 19.000 -0.022 0.000 0.814 404 A HN 0.325 nan 8.150 nan 0.000 0.444 405 R N -0.641 119.847 120.500 -0.020 0.000 2.091 405 R HA -0.101 4.242 4.340 0.007 0.000 0.238 405 R C 1.998 178.286 176.300 -0.020 0.000 1.136 405 R CA 1.521 57.610 56.100 -0.019 0.000 0.959 405 R CB -0.605 29.686 30.300 -0.016 0.000 0.856 405 R HN 0.405 nan 8.270 nan 0.000 0.437 406 V N 1.382 121.284 119.914 -0.019 0.000 2.343 406 V HA -0.289 3.835 4.120 0.007 0.000 0.247 406 V C 2.035 178.113 176.094 -0.027 0.000 1.051 406 V CA 2.042 64.331 62.300 -0.019 0.000 1.036 406 V CB -0.791 31.024 31.823 -0.013 0.000 0.654 406 V HN 0.478 nan 8.190 nan 0.000 0.451 407 N N 0.288 118.971 118.700 -0.027 0.000 2.104 407 N HA -0.218 4.526 4.740 0.007 0.000 0.190 407 N C 1.795 177.283 175.510 -0.038 0.000 1.024 407 N CA 1.466 54.496 53.050 -0.033 0.000 0.853 407 N CB -0.054 38.415 38.487 -0.030 0.000 1.008 407 N HN 0.512 nan 8.380 nan 0.000 0.424 408 N N 1.343 120.023 118.700 -0.033 0.000 2.142 408 N HA -0.162 4.582 4.740 0.007 0.000 0.186 408 N C 1.953 177.439 175.510 -0.040 0.000 1.023 408 N CA 0.609 53.639 53.050 -0.034 0.000 0.852 408 N CB -0.407 38.064 38.487 -0.027 0.000 0.998 408 N HN 0.362 nan 8.380 nan 0.000 0.424 409 L N 0.839 122.040 121.223 -0.037 0.000 2.017 409 L HA -0.164 4.180 4.340 0.007 0.000 0.208 409 L C 2.470 179.305 176.870 -0.058 0.000 1.073 409 L CA 1.513 56.328 54.840 -0.041 0.000 0.745 409 L CB -0.660 41.379 42.059 -0.034 0.000 0.894 409 L HN 0.109 nan 8.230 nan 0.000 0.432 410 T N -1.086 113.430 114.554 -0.063 0.000 2.788 410 T HA -0.204 4.150 4.350 0.007 0.000 0.268 410 T C 1.910 176.544 174.700 -0.110 0.000 1.044 410 T CA 1.480 63.528 62.100 -0.086 0.000 1.139 410 T CB -0.072 68.748 68.868 -0.080 0.000 0.867 410 T HN 0.439 nan 8.240 nan 0.000 0.454 411 Q N 0.561 120.307 119.800 -0.090 0.000 2.050 411 Q HA -0.060 4.284 4.340 0.007 0.000 0.202 411 Q C 2.623 178.559 176.000 -0.107 0.000 0.980 411 Q CA 1.640 57.386 55.803 -0.095 0.000 0.840 411 Q CB -0.965 27.734 28.738 -0.065 0.000 0.898 411 Q HN 0.543 nan 8.270 nan 0.000 0.424 412 S N 0.625 116.272 115.700 -0.087 0.000 2.368 412 S HA -0.092 4.382 4.470 0.007 0.000 0.224 412 S C 1.937 176.463 174.600 -0.122 0.000 1.029 412 S CA 0.700 58.849 58.200 -0.084 0.000 0.988 412 S CB -0.205 62.963 63.200 -0.053 0.000 0.838 412 S HN 0.392 nan 8.310 nan 0.000 0.462 413 I N 1.020 121.515 120.570 -0.124 0.000 2.361 413 I HA -0.140 4.034 4.170 0.007 0.000 0.251 413 I C 1.919 177.863 176.117 -0.288 0.000 1.133 413 I CA 1.024 62.237 61.300 -0.145 0.000 1.413 413 I CB -0.086 37.856 38.000 -0.098 0.000 1.073 413 I HN 0.361 nan 8.210 nan 0.000 0.424 414 L N 0.479 121.498 121.223 -0.339 0.000 1.994 414 L HA -0.216 4.128 4.340 0.007 0.000 0.208 414 L C 2.813 179.145 176.870 -0.896 0.000 1.071 414 L CA 1.551 56.004 54.840 -0.646 0.000 0.745 414 L CB -0.956 40.887 42.059 -0.361 0.000 0.892 414 L HN 0.296 nan 8.230 nan 0.000 0.431 415 A N -0.342 122.243 122.820 -0.390 0.000 1.873 415 A HA -0.153 4.171 4.320 0.007 0.000 0.215 415 A C 2.327 179.754 177.584 -0.262 0.000 1.186 415 A CA 1.345 53.240 52.037 -0.237 0.000 0.616 415 A CB -0.256 18.683 19.000 -0.102 0.000 0.823 415 A HN 0.183 nan 8.150 nan 0.000 0.442 416 K N -0.067 120.199 120.400 -0.223 0.000 2.103 416 K HA 0.087 4.411 4.320 0.007 0.000 0.204 416 K C 2.193 178.681 176.600 -0.187 0.000 1.052 416 K CA 1.205 57.393 56.287 -0.166 0.000 0.945 416 K CB -0.856 31.597 32.500 -0.079 0.000 0.722 416 K HN 0.426 nan 8.250 nan 0.000 0.443 417 A N 0.855 123.564 122.820 -0.184 0.000 1.972 417 A HA -0.130 4.194 4.320 0.007 0.000 0.219 417 A C 1.728 179.360 177.584 0.081 0.000 1.169 417 A CA 1.124 53.166 52.037 0.009 0.000 0.635 417 A CB -0.627 18.441 19.000 0.113 0.000 0.810 417 A HN 0.150 nan 8.150 nan 0.000 0.446 418 F N -0.310 119.354 119.950 -0.475 0.000 2.604 418 F HA 0.138 4.669 4.527 0.006 0.000 0.298 418 F C 1.384 175.771 175.800 -2.355 0.000 1.131 418 F CA 0.211 57.178 58.000 -1.722 0.000 1.457 418 F CB -0.644 37.743 39.000 -1.022 0.000 1.095 418 F HN 0.162 nan 8.300 nan 0.000 0.574 419 R N -0.379 119.572 120.500 -0.915 0.000 2.536 419 R HA 0.424 4.768 4.340 0.007 0.000 0.279 419 R C 1.604 177.690 176.300 -0.356 0.000 1.001 419 R CA 0.144 55.848 56.100 -0.660 0.000 1.027 419 R CB 1.156 31.301 30.300 -0.258 0.000 1.096 419 R HN 0.166 nan 8.270 nan 0.000 0.502 420 G N 1.645 110.459 108.800 0.024 0.000 2.462 420 G HA2 -0.252 3.712 3.960 0.007 0.000 0.220 420 G HA3 -0.252 3.712 3.960 0.007 0.000 0.220 420 G C 0.737 175.678 174.900 0.070 0.000 1.121 420 G CA 0.599 45.865 45.100 0.277 0.000 0.758 420 G HN 0.789 nan 8.290 nan 0.000 0.559 421 E N -0.089 120.079 120.200 -0.053 0.000 2.118 421 E HA -0.095 4.259 4.350 0.007 0.000 0.195 421 E C 2.408 178.868 176.600 -0.232 0.000 0.992 421 E CA 0.406 56.693 56.400 -0.187 0.000 0.804 421 E CB -0.112 29.467 29.700 -0.201 0.000 0.741 421 E HN 0.271 nan 8.360 nan 0.000 0.458 422 L N 0.710 121.872 121.223 -0.103 0.000 2.046 422 L HA -0.152 4.191 4.340 0.007 0.000 0.208 422 L C 2.366 179.220 176.870 -0.027 0.000 1.077 422 L CA 1.641 56.444 54.840 -0.061 0.000 0.747 422 L CB -1.348 40.725 42.059 0.023 0.000 0.896 422 L HN 0.226 nan 8.230 nan 0.000 0.432 423 T N 0.296 114.885 114.554 0.058 0.000 2.674 423 T HA -0.056 4.298 4.350 0.007 0.000 0.265 423 T C 1.065 175.736 174.700 -0.048 0.000 1.039 423 T CA 0.950 63.072 62.100 0.036 0.000 1.150 423 T CB -0.234 68.667 68.868 0.055 0.000 0.864 423 T HN 0.397 nan 8.240 nan 0.000 0.427 424 A N 2.290 125.053 122.820 -0.095 0.000 2.407 424 A HA 0.361 4.685 4.320 0.007 0.000 0.248 424 A C 0.471 177.902 177.584 -0.255 0.000 1.082 424 A CA -0.436 51.515 52.037 -0.144 0.000 0.785 424 A CB 0.274 19.184 19.000 -0.149 0.000 1.020 424 A HN 0.246 nan 8.150 nan 0.000 0.489 425 Q N -0.021 119.667 119.800 -0.187 0.000 2.256 425 Q HA 0.207 4.551 4.340 0.007 0.000 0.232 425 Q C -0.861 174.999 176.000 -0.234 0.000 0.965 425 Q CA -0.040 55.644 55.803 -0.200 0.000 0.908 425 Q CB 0.623 29.335 28.738 -0.044 0.000 1.209 425 Q HN 0.746 nan 8.270 nan 0.000 0.489 426 W N 1.088 122.398 121.300 0.017 0.000 2.190 426 W HA 0.180 4.844 4.660 0.006 0.000 0.330 426 W C 1.038 177.565 176.519 0.013 0.000 1.299 426 W CA -0.181 57.172 57.345 0.014 0.000 1.215 426 W CB 0.349 29.815 29.460 0.010 0.000 1.147 426 W HN 0.341 nan 8.180 nan 0.000 0.563 427 R N 2.425 123.085 120.500 0.267 0.000 2.421 427 R HA 0.453 4.797 4.340 0.007 0.000 0.305 427 R C -0.692 175.695 176.300 0.145 0.000 1.039 427 R CA 0.200 56.392 56.100 0.153 0.000 1.003 427 R CB -0.081 30.294 30.300 0.125 0.000 0.959 427 R HN 0.580 nan 8.270 nan 0.000 0.427 428 A N 4.111 126.992 122.820 0.101 0.000 2.555 428 A HA 0.197 4.521 4.320 0.007 0.000 0.297 428 A C -0.167 177.450 177.584 0.055 0.000 1.060 428 A CA -0.773 51.312 52.037 0.079 0.000 0.710 428 A CB 1.571 20.623 19.000 0.087 0.000 1.282 428 A HN 0.902 nan 8.150 nan 0.000 0.399 429 E N 0.855 121.079 120.200 0.041 0.000 2.107 429 E HA -0.063 4.291 4.350 0.007 0.000 0.191 429 E C 0.069 176.687 176.600 0.029 0.000 0.982 429 E CA 0.759 57.178 56.400 0.032 0.000 0.809 429 E CB 0.132 29.847 29.700 0.025 0.000 0.756 429 E HN 0.635 nan 8.360 nan 0.000 0.459 430 N N -0.175 118.543 118.700 0.029 0.000 2.319 430 N HA 0.151 4.895 4.740 0.007 0.000 0.305 430 N C -2.229 173.299 175.510 0.031 0.000 1.103 430 N CA -1.464 51.601 53.050 0.026 0.000 0.815 430 N CB 1.633 40.132 38.487 0.019 0.000 1.288 430 N HN -0.214 nan 8.380 nan 0.000 0.493 431 P HA 0.009 nan 4.420 nan 0.000 0.226 431 P C 0.324 177.640 177.300 0.027 0.000 1.153 431 P CA 0.870 63.990 63.100 0.033 0.000 0.777 431 P CB 0.456 32.173 31.700 0.028 0.000 0.794 432 D N -0.835 119.578 120.400 0.020 0.000 2.218 432 D HA -0.084 4.559 4.640 0.007 0.000 0.204 432 D C 1.947 178.254 176.300 0.011 0.000 0.976 432 D CA 0.774 54.783 54.000 0.014 0.000 0.853 432 D CB -0.509 40.297 40.800 0.010 0.000 0.939 432 D HN 0.192 nan 8.370 nan 0.000 0.481 433 L N 0.789 122.021 121.223 0.015 0.000 2.012 433 L HA -0.167 4.177 4.340 0.007 0.000 0.210 433 L C 2.582 179.453 176.870 0.001 0.000 1.073 433 L CA 1.087 55.931 54.840 0.007 0.000 0.748 433 L CB -0.673 41.395 42.059 0.015 0.000 0.891 433 L HN 0.133 nan 8.230 nan 0.000 0.431 434 I N -2.447 118.135 120.570 0.019 0.000 2.353 434 I HA -0.178 3.996 4.170 0.007 0.000 0.248 434 I C 2.820 178.944 176.117 0.011 0.000 1.119 434 I CA 1.339 62.651 61.300 0.020 0.000 1.417 434 I CB -0.600 37.434 38.000 0.056 0.000 1.078 434 I HN 0.250 nan 8.210 nan 0.000 0.421 435 S N 1.975 117.683 115.700 0.013 0.000 2.365 435 S HA -0.082 4.392 4.470 0.007 0.000 0.225 435 S C 1.581 176.182 174.600 0.002 0.000 1.039 435 S CA 0.694 58.899 58.200 0.010 0.000 1.033 435 S CB -1.925 61.281 63.200 0.009 0.000 0.887 435 S HN 0.629 nan 8.310 nan 0.000 0.447 436 G N 0.592 109.390 108.800 -0.004 0.000 2.491 436 G HA2 0.305 4.269 3.960 0.007 0.000 0.242 436 G HA3 0.305 4.269 3.960 0.007 0.000 0.242 436 G C 0.371 175.262 174.900 -0.014 0.000 1.266 436 G CA -0.319 44.775 45.100 -0.009 0.000 0.844 436 G HN 0.515 nan 8.290 nan 0.000 0.571 437 E N 1.151 121.342 120.200 -0.014 0.000 2.031 437 E HA -0.157 4.197 4.350 0.007 0.000 0.193 437 E C 2.123 178.706 176.600 -0.028 0.000 0.994 437 E CA 1.155 57.544 56.400 -0.017 0.000 0.800 437 E CB 0.050 29.742 29.700 -0.014 0.000 0.752 437 E HN 0.470 nan 8.360 nan 0.000 0.447 438 N N 0.341 119.023 118.700 -0.029 0.000 2.171 438 N HA -0.107 4.637 4.740 0.007 0.000 0.184 438 N C 1.860 177.341 175.510 -0.049 0.000 1.021 438 N CA 0.861 53.888 53.050 -0.038 0.000 0.854 438 N CB -0.461 38.007 38.487 -0.031 0.000 0.994 438 N HN -0.030 nan 8.380 nan 0.000 0.426 439 S N 0.556 116.232 115.700 -0.040 0.000 2.368 439 S HA -0.054 4.420 4.470 0.007 0.000 0.225 439 S C 1.958 176.519 174.600 -0.064 0.000 1.030 439 S CA 1.286 59.459 58.200 -0.044 0.000 0.999 439 S CB -0.232 62.951 63.200 -0.028 0.000 0.844 439 S HN 0.385 nan 8.310 nan 0.000 0.459 440 A N 1.300 124.084 122.820 -0.060 0.000 1.902 440 A HA 0.174 4.498 4.320 0.007 0.000 0.217 440 A C 2.471 179.961 177.584 -0.156 0.000 1.181 440 A CA 1.891 53.879 52.037 -0.081 0.000 0.623 440 A CB -1.384 17.589 19.000 -0.045 0.000 0.818 440 A HN 0.760 nan 8.150 nan 0.000 0.443 441 A N -0.153 122.586 122.820 -0.135 0.000 1.902 441 A HA 0.157 4.481 4.320 0.007 0.000 0.217 441 A C 2.504 179.965 177.584 -0.206 0.000 1.181 441 A CA 2.097 54.031 52.037 -0.173 0.000 0.623 441 A CB -1.008 17.924 19.000 -0.113 0.000 0.818 441 A HN 1.064 nan 8.150 nan 0.000 0.443 442 A N -0.536 122.196 122.820 -0.147 0.000 1.902 442 A HA -0.043 4.281 4.320 0.007 0.000 0.217 442 A C 2.128 179.609 177.584 -0.171 0.000 1.181 442 A CA 1.728 53.685 52.037 -0.133 0.000 0.623 442 A CB -0.609 18.340 19.000 -0.085 0.000 0.818 442 A HN 0.690 nan 8.150 nan 0.000 0.443 443 L N -0.374 120.740 121.223 -0.182 0.000 2.046 443 L HA -0.098 4.246 4.340 0.007 0.000 0.208 443 L C 2.271 178.931 176.870 -0.350 0.000 1.077 443 L CA 1.884 56.616 54.840 -0.181 0.000 0.747 443 L CB -0.445 41.544 42.059 -0.117 0.000 0.896 443 L HN 0.484 nan 8.230 nan 0.000 0.432 444 L N -0.914 119.921 121.223 -0.647 0.000 2.046 444 L HA -0.245 4.099 4.340 0.007 0.000 0.208 444 L C 2.399 178.784 176.870 -0.809 0.000 1.077 444 L CA 1.702 55.741 54.840 -1.335 0.000 0.747 444 L CB -0.271 41.013 42.059 -1.292 0.000 0.896 444 L HN 0.394 nan 8.230 nan 0.000 0.432 445 E N -0.088 119.857 120.200 -0.425 0.000 2.077 445 E HA -0.259 4.095 4.350 0.007 0.000 0.193 445 E C 2.158 178.668 176.600 -0.149 0.000 0.989 445 E CA 1.438 57.696 56.400 -0.235 0.000 0.800 445 E CB -0.008 29.600 29.700 -0.153 0.000 0.746 445 E HN 0.511 nan 8.360 nan 0.000 0.452 446 K N 0.416 120.737 120.400 -0.132 0.000 2.057 446 K HA -0.120 4.204 4.320 0.007 0.000 0.207 446 K C 2.110 178.708 176.600 -0.004 0.000 1.049 446 K CA 0.903 57.157 56.287 -0.054 0.000 0.931 446 K CB -0.014 32.463 32.500 -0.039 0.000 0.714 446 K HN 0.080 nan 8.250 nan 0.000 0.440 447 I N 1.771 122.347 120.570 0.009 0.000 2.226 447 I HA -0.258 3.915 4.170 0.007 0.000 0.245 447 I C 2.352 178.602 176.117 0.221 0.000 1.100 447 I CA 1.490 62.902 61.300 0.187 0.000 1.374 447 I CB -0.882 37.421 38.000 0.506 0.000 1.057 447 I HN 0.210 nan 8.210 nan 0.000 0.413 448 K N 1.221 121.726 120.400 0.175 0.000 2.026 448 K HA -0.166 4.158 4.320 0.007 0.000 0.208 448 K C 2.228 178.890 176.600 0.103 0.000 1.048 448 K CA 1.716 58.119 56.287 0.192 0.000 0.929 448 K CB -0.036 32.529 32.500 0.107 0.000 0.713 448 K HN 0.231 nan 8.250 nan 0.000 0.439 449 A N 1.241 124.091 122.820 0.051 0.000 1.902 449 A HA -0.189 4.135 4.320 0.007 0.000 0.217 449 A C 1.872 179.483 177.584 0.044 0.000 1.181 449 A CA 1.753 53.811 52.037 0.035 0.000 0.623 449 A CB -0.498 18.510 19.000 0.013 0.000 0.818 449 A HN 0.492 nan 8.150 nan 0.000 0.443 450 E N -0.881 119.351 120.200 0.053 0.000 2.072 450 E HA -0.196 4.158 4.350 0.007 0.000 0.191 450 E C 2.318 178.953 176.600 0.058 0.000 0.985 450 E CA 1.124 57.554 56.400 0.051 0.000 0.801 450 E CB -0.177 29.556 29.700 0.055 0.000 0.750 450 E HN 0.600 nan 8.360 nan 0.000 0.452 451 R N 0.757 121.306 120.500 0.081 0.000 2.081 451 R HA -0.131 4.213 4.340 0.007 0.000 0.235 451 R C 2.264 178.599 176.300 0.057 0.000 1.131 451 R CA 1.306 57.451 56.100 0.074 0.000 0.960 451 R CB -0.185 30.174 30.300 0.098 0.000 0.856 451 R HN 0.137 nan 8.270 nan 0.000 0.436 452 A N 0.691 123.546 122.820 0.058 0.000 1.902 452 A HA -0.102 4.221 4.320 0.007 0.000 0.217 452 A C 2.349 179.953 177.584 0.034 0.000 1.181 452 A CA 1.663 53.726 52.037 0.044 0.000 0.623 452 A CB -0.768 18.257 19.000 0.041 0.000 0.818 452 A HN 0.542 nan 8.150 nan 0.000 0.443 453 A N -0.561 122.278 122.820 0.033 0.000 1.902 453 A HA -0.075 4.249 4.320 0.007 0.000 0.217 453 A C 2.439 180.038 177.584 0.024 0.000 1.181 453 A CA 2.091 54.144 52.037 0.025 0.000 0.623 453 A CB -0.859 18.155 19.000 0.023 0.000 0.818 453 A HN 0.454 nan 8.150 nan 0.000 0.443 454 S N -0.414 115.303 115.700 0.028 0.000 2.383 454 S HA -0.043 4.431 4.470 0.007 0.000 0.227 454 S C 2.037 176.651 174.600 0.023 0.000 1.026 454 S CA 0.992 59.207 58.200 0.025 0.000 0.981 454 S CB -0.587 62.630 63.200 0.028 0.000 0.818 454 S HN 0.775 nan 8.310 nan 0.000 0.472 455 G N 1.274 110.089 108.800 0.026 0.000 2.432 455 G HA2 -0.055 3.909 3.960 0.007 0.000 0.219 455 G HA3 -0.055 3.909 3.960 0.007 0.000 0.219 455 G C 1.410 176.322 174.900 0.020 0.000 1.135 455 G CA 0.829 45.944 45.100 0.024 0.000 0.767 455 G HN 0.560 nan 8.290 nan 0.000 0.550 456 G N 0.591 109.403 108.800 0.020 0.000 2.462 456 G HA2 -0.246 3.718 3.960 0.007 0.000 0.220 456 G HA3 -0.246 3.718 3.960 0.007 0.000 0.220 456 G C 1.609 176.518 174.900 0.014 0.000 1.121 456 G CA 1.270 46.379 45.100 0.016 0.000 0.758 456 G HN 0.548 nan 8.290 nan 0.000 0.559 457 K N -0.006 120.402 120.400 0.014 0.000 2.044 457 K HA -0.089 4.235 4.320 0.007 0.000 0.210 457 K C 0.539 177.146 176.600 0.011 0.000 1.049 457 K CA 1.073 57.367 56.287 0.012 0.000 0.927 457 K CB -0.071 32.436 32.500 0.012 0.000 0.713 457 K HN 0.206 nan 8.250 nan 0.000 0.443 458 K N -1.402 119.006 120.400 0.012 0.000 2.316 458 K HA 0.318 4.642 4.320 0.007 0.000 0.251 458 K C 0.082 176.690 176.600 0.013 0.000 0.934 458 K CA -0.118 56.176 56.287 0.011 0.000 0.802 458 K CB 1.905 34.411 32.500 0.011 0.000 1.171 458 K HN 0.052 nan 8.250 nan 0.000 0.426 459 A N 1.406 124.232 122.820 0.011 0.000 1.933 459 A HA -0.127 4.197 4.320 0.007 0.000 0.218 459 A C 1.789 179.381 177.584 0.013 0.000 1.175 459 A CA 1.726 53.770 52.037 0.012 0.000 0.628 459 A CB -0.389 18.617 19.000 0.010 0.000 0.814 459 A HN 0.683 nan 8.150 nan 0.000 0.444 460 S N -0.344 115.363 115.700 0.013 0.000 2.400 460 S HA -0.157 4.317 4.470 0.007 0.000 0.232 460 S C 2.119 176.729 174.600 0.017 0.000 1.025 460 S CA 1.081 59.289 58.200 0.014 0.000 0.993 460 S CB -0.302 62.905 63.200 0.011 0.000 0.808 460 S HN 0.519 nan 8.310 nan 0.000 0.478 461 R N 1.539 122.050 120.500 0.018 0.000 2.080 461 R HA -0.014 4.330 4.340 0.007 0.000 0.236 461 R C 2.187 178.501 176.300 0.024 0.000 1.137 461 R CA 1.364 57.476 56.100 0.021 0.000 0.943 461 R CB -0.555 29.757 30.300 0.021 0.000 0.846 461 R HN 0.441 nan 8.270 nan 0.000 0.431 462 K N 0.578 120.991 120.400 0.022 0.000 2.062 462 K HA -0.096 4.228 4.320 0.007 0.000 0.205 462 K C 2.169 178.782 176.600 0.022 0.000 1.051 462 K CA 1.033 57.333 56.287 0.022 0.000 0.941 462 K CB -0.085 32.427 32.500 0.020 0.000 0.719 462 K HN 0.063 nan 8.250 nan 0.000 0.440 463 K N 1.253 121.665 120.400 0.020 0.000 2.026 463 K HA -0.073 4.251 4.320 0.007 0.000 0.208 463 K C 1.317 177.930 176.600 0.022 0.000 1.048 463 K CA 0.913 57.211 56.287 0.019 0.000 0.929 463 K CB -0.081 32.428 32.500 0.015 0.000 0.713 463 K HN 0.017 nan 8.250 nan 0.000 0.439 464 S N 0.000 115.715 115.700 0.024 0.000 2.498 464 S HA 0.000 4.474 4.470 0.007 0.000 0.327 464 S CA 0.000 58.217 58.200 0.027 0.000 1.107 464 S CB 0.000 63.216 63.200 0.027 0.000 0.593 464 S HN 0.000 nan 8.310 nan 0.000 0.517