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 1jpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASXXQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.648 174.700 -0.087 0.000 1.109 1 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 1 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 2 I N 0.568 121.093 120.570 -0.075 0.000 2.892 2 I HA 0.778 5.603 4.170 1.093 0.000 0.287 2 I C 0.663 176.717 176.117 -0.105 0.000 1.205 2 I CA 0.203 61.443 61.300 -0.101 0.000 1.409 2 I CB -0.643 37.334 38.000 -0.038 0.000 1.367 2 I HN 1.567 nan 8.210 nan 0.000 0.597 3 K N 3.761 124.063 120.400 -0.162 0.000 2.316 3 K HA 0.814 5.790 4.320 1.093 0.000 0.251 3 K C 0.001 176.661 176.600 0.100 0.000 0.934 3 K CA -0.063 56.182 56.287 -0.070 0.000 0.802 3 K CB 0.499 32.904 32.500 -0.159 0.000 1.171 3 K HN 2.246 nan 8.250 nan 0.000 0.426 4 E N 1.696 121.961 120.200 0.108 0.000 2.376 4 E HA 0.424 5.429 4.350 1.093 0.000 0.266 4 E C 0.115 176.837 176.600 0.203 0.000 1.009 4 E CA -0.205 56.276 56.400 0.134 0.000 0.902 4 E CB 0.329 30.079 29.700 0.083 0.000 0.972 4 E HN 0.689 nan 8.360 nan 0.000 0.439 5 M N 3.415 123.134 119.600 0.198 0.000 2.180 5 M HA 0.339 5.474 4.480 1.093 0.000 0.358 5 M C -2.233 174.137 176.300 0.117 0.000 1.233 5 M CA -1.578 53.816 55.300 0.158 0.000 1.114 5 M CB 1.235 33.874 32.600 0.065 0.000 1.594 5 M HN 0.333 nan 8.290 nan 0.000 0.467 6 P HA 0.078 nan 4.420 nan 0.000 0.270 6 P C -1.789 175.594 177.300 0.138 0.000 1.223 6 P CA -0.123 63.041 63.100 0.107 0.000 0.785 6 P CB 0.479 32.245 31.700 0.110 0.000 0.923 7 Q N 1.685 121.536 119.800 0.086 0.000 2.320 7 Q HA 0.377 5.372 4.340 1.093 0.000 0.272 7 Q C -2.801 173.194 176.000 -0.009 0.000 1.023 7 Q CA -1.827 54.031 55.803 0.092 0.000 0.855 7 Q CB 2.010 30.791 28.738 0.072 0.000 1.367 7 Q HN 0.227 nan 8.270 nan 0.000 0.406 8 P HA 0.091 nan 4.420 nan 0.000 0.277 8 P C -1.109 176.147 177.300 -0.072 0.000 1.276 8 P CA -0.323 62.712 63.100 -0.110 0.000 0.788 8 P CB 0.536 32.139 31.700 -0.161 0.000 1.114 9 K N -0.352 120.006 120.400 -0.070 0.000 2.469 9 K HA 0.200 5.175 4.320 1.093 0.000 0.274 9 K C 0.150 176.705 176.600 -0.074 0.000 0.983 9 K CA -0.149 56.079 56.287 -0.099 0.000 0.974 9 K CB -0.470 31.939 32.500 -0.151 0.000 0.913 9 K HN 0.553 nan 8.250 nan 0.000 0.493 10 T N -1.035 113.434 114.554 -0.142 0.000 2.950 10 T HA 0.513 5.519 4.350 1.093 0.000 0.288 10 T C -0.404 174.163 174.700 -0.222 0.000 1.035 10 T CA -0.904 61.168 62.100 -0.046 0.000 1.028 10 T CB 0.550 69.400 68.868 -0.030 0.000 1.109 10 T HN 0.468 nan 8.240 nan 0.000 0.514 11 F N 1.084 121.002 119.950 -0.053 0.000 2.542 11 F HA 0.582 5.765 4.527 1.092 0.000 0.323 11 F C 1.492 177.277 175.800 -0.025 0.000 1.411 11 F CA -0.261 57.720 58.000 -0.033 0.000 1.124 11 F CB 0.208 39.193 39.000 -0.025 0.000 1.331 11 F HN 1.256 nan 8.300 nan 0.000 0.560 12 G N 1.797 110.639 108.800 0.070 0.000 2.611 12 G HA2 -0.422 4.194 3.960 1.093 0.000 0.301 12 G HA3 -0.422 4.194 3.960 1.093 0.000 0.301 12 G C 1.409 176.343 174.900 0.057 0.000 1.233 12 G CA 0.743 45.873 45.100 0.049 0.000 0.993 12 G HN 0.586 nan 8.290 nan 0.000 0.553 13 E N 0.556 120.786 120.200 0.051 0.000 2.267 13 E HA 0.015 5.020 4.350 1.093 0.000 0.197 13 E C 2.422 179.050 176.600 0.047 0.000 0.998 13 E CA 1.500 57.925 56.400 0.042 0.000 0.830 13 E CB -0.212 29.510 29.700 0.036 0.000 0.751 13 E HN 0.556 nan 8.360 nan 0.000 0.491 14 L N 0.265 121.528 121.223 0.067 0.000 2.599 14 L HA 0.029 5.024 4.340 1.093 0.000 0.230 14 L C 0.655 177.549 176.870 0.041 0.000 1.141 14 L CA -0.086 54.784 54.840 0.050 0.000 0.877 14 L CB -0.419 41.663 42.059 0.038 0.000 1.009 14 L HN 0.046 nan 8.230 nan 0.000 0.447 15 K N 0.064 120.500 120.400 0.061 0.000 1.779 15 K HA -0.354 4.621 4.320 1.093 0.000 0.128 15 K C 0.720 177.337 176.600 0.028 0.000 1.288 15 K CA 2.226 58.526 56.287 0.021 0.000 0.398 15 K CB -1.257 31.224 32.500 -0.032 0.000 0.609 15 K HN 0.236 nan 8.250 nan 0.000 0.874 16 N N 1.238 119.828 118.700 -0.184 0.000 2.373 16 N HA 0.042 5.437 4.740 1.093 0.000 0.181 16 N C 1.525 176.847 175.510 -0.313 0.000 1.082 16 N CA 0.363 53.191 53.050 -0.369 0.000 0.885 16 N CB 0.022 37.833 38.487 -1.128 0.000 0.977 16 N HN 0.275 nan 8.380 nan 0.000 0.462 17 L N 2.127 123.260 121.223 -0.151 0.000 2.034 17 L HA -0.155 4.841 4.340 1.093 0.000 0.217 17 L C -1.041 175.781 176.870 -0.081 0.000 1.077 17 L CA 2.168 57.019 54.840 0.019 0.000 0.769 17 L CB -1.090 40.981 42.059 0.021 0.000 0.890 17 L HN 0.085 nan 8.230 nan 0.000 0.435 18 P HA -0.136 nan 4.420 nan 0.000 0.226 18 P C 1.904 178.949 177.300 -0.426 0.000 1.146 18 P CA 1.064 63.802 63.100 -0.604 0.000 0.773 18 P CB -0.079 30.783 31.700 -1.395 0.000 0.772 19 L N -1.625 119.471 121.223 -0.212 0.000 2.275 19 L HA -0.104 4.891 4.340 1.093 0.000 0.215 19 L C 1.893 178.809 176.870 0.076 0.000 1.119 19 L CA 0.991 55.855 54.840 0.040 0.000 0.790 19 L CB -0.617 41.572 42.059 0.217 0.000 0.919 19 L HN 0.042 nan 8.230 nan 0.000 0.443 20 L N -0.635 120.643 121.223 0.092 0.000 2.591 20 L HA 0.021 5.016 4.340 1.093 0.000 0.228 20 L C 0.867 177.737 176.870 0.001 0.000 1.133 20 L CA -0.089 54.782 54.840 0.053 0.000 0.880 20 L CB -0.363 41.742 42.059 0.076 0.000 1.033 20 L HN 0.186 nan 8.230 nan 0.000 0.450 21 N N 1.360 120.039 118.700 -0.036 0.000 3.050 21 N HA 0.043 5.439 4.740 1.093 0.000 0.289 21 N C -0.515 174.981 175.510 -0.024 0.000 1.209 21 N CA 0.343 53.367 53.050 -0.042 0.000 1.154 21 N CB 0.033 38.474 38.487 -0.077 0.000 1.444 21 N HN 0.051 nan 8.380 nan 0.000 0.529 22 T N -0.398 114.148 114.554 -0.013 0.000 2.840 22 T HA 0.167 5.172 4.350 1.093 0.000 0.317 22 T C -0.120 174.575 174.700 -0.010 0.000 1.401 22 T CA -0.686 61.409 62.100 -0.008 0.000 1.028 22 T CB 0.703 69.570 68.868 -0.002 0.000 1.317 22 T HN 0.275 nan 8.240 nan 0.000 0.495 23 D N 1.538 121.931 120.400 -0.011 0.000 2.349 23 D HA 0.127 5.422 4.640 1.093 0.000 0.224 23 D C 0.296 176.587 176.300 -0.015 0.000 1.029 23 D CA 0.271 54.262 54.000 -0.014 0.000 0.879 23 D CB 0.077 40.867 40.800 -0.016 0.000 0.906 23 D HN 0.510 nan 8.370 nan 0.000 0.528 24 K N 0.961 121.354 120.400 -0.012 0.000 2.954 24 K HA 0.188 5.164 4.320 1.093 0.000 0.171 24 K C -2.085 174.514 176.600 -0.001 0.000 1.079 24 K CA -1.388 54.893 56.287 -0.010 0.000 0.908 24 K CB 2.165 34.654 32.500 -0.019 0.000 1.142 24 K HN -0.076 nan 8.250 nan 0.000 0.613 25 P HA -0.161 nan 4.420 nan 0.000 0.216 25 P C 1.394 178.685 177.300 -0.014 0.000 1.153 25 P CA 0.978 64.071 63.100 -0.011 0.000 0.848 25 P CB 0.309 31.999 31.700 -0.017 0.000 0.787 26 V N 0.680 120.600 119.914 0.010 0.000 2.343 26 V HA -0.240 4.536 4.120 1.093 0.000 0.247 26 V C 2.893 179.022 176.094 0.058 0.000 1.051 26 V CA 1.955 64.274 62.300 0.032 0.000 1.036 26 V CB -1.483 30.383 31.823 0.070 0.000 0.654 26 V HN 0.118 nan 8.190 nan 0.000 0.451 27 Q N -0.316 119.529 119.800 0.076 0.000 2.124 27 Q HA -0.144 4.851 4.340 1.093 0.000 0.202 27 Q C 2.388 178.419 176.000 0.052 0.000 0.977 27 Q CA 1.665 57.529 55.803 0.101 0.000 0.850 27 Q CB -0.393 28.390 28.738 0.076 0.000 0.901 27 Q HN 0.691 nan 8.270 nan 0.000 0.429 28 A N 0.664 123.496 122.820 0.019 0.000 1.898 28 A HA -0.142 4.833 4.320 1.093 0.000 0.216 28 A C 2.015 179.585 177.584 -0.025 0.000 1.181 28 A CA 1.031 53.069 52.037 0.001 0.000 0.620 28 A CB -0.577 18.424 19.000 0.002 0.000 0.819 28 A HN 0.293 nan 8.150 nan 0.000 0.442 29 L N -1.189 120.009 121.223 -0.041 0.000 2.141 29 L HA -0.165 4.830 4.340 1.093 0.000 0.209 29 L C 2.785 179.655 176.870 -0.000 0.000 1.094 29 L CA 1.205 56.005 54.840 -0.067 0.000 0.763 29 L CB -0.410 41.535 42.059 -0.189 0.000 0.908 29 L HN 0.411 nan 8.230 nan 0.000 0.437 30 M N -0.677 118.935 119.600 0.019 0.000 2.117 30 M HA -0.212 4.924 4.480 1.093 0.000 0.262 30 M C 2.219 178.526 176.300 0.011 0.000 1.065 30 M CA 1.755 57.075 55.300 0.033 0.000 1.114 30 M CB -0.242 32.390 32.600 0.054 0.000 1.361 30 M HN 0.084 nan 8.290 nan 0.000 0.408 31 K N 0.400 120.798 120.400 -0.003 0.000 2.097 31 K HA -0.064 4.912 4.320 1.093 0.000 0.205 31 K C 1.773 178.324 176.600 -0.081 0.000 1.050 31 K CA 1.152 57.425 56.287 -0.024 0.000 0.938 31 K CB -0.202 32.289 32.500 -0.015 0.000 0.718 31 K HN 0.317 nan 8.250 nan 0.000 0.442 32 I N 1.043 121.522 120.570 -0.151 0.000 2.252 32 I HA -0.266 4.560 4.170 1.093 0.000 0.245 32 I C 2.487 178.398 176.117 -0.343 0.000 1.102 32 I CA 1.015 62.111 61.300 -0.339 0.000 1.385 32 I CB -0.326 37.315 38.000 -0.599 0.000 1.064 32 I HN 0.140 nan 8.210 nan 0.000 0.414 33 A N 0.360 123.106 122.820 -0.122 0.000 1.933 33 A HA -0.243 4.733 4.320 1.093 0.000 0.218 33 A C 1.959 179.560 177.584 0.028 0.000 1.175 33 A CA 1.995 54.092 52.037 0.099 0.000 0.628 33 A CB -0.569 18.565 19.000 0.225 0.000 0.814 33 A HN 0.342 nan 8.150 nan 0.000 0.444 34 D N -0.241 120.157 120.400 -0.004 0.000 2.144 34 D HA -0.128 5.167 4.640 1.093 0.000 0.199 34 D C 1.932 178.223 176.300 -0.015 0.000 0.984 34 D CA 1.541 55.541 54.000 -0.001 0.000 0.834 34 D CB -0.246 40.552 40.800 -0.003 0.000 0.955 34 D HN 0.704 nan 8.370 nan 0.000 0.465 35 E N -0.140 120.030 120.200 -0.050 0.000 2.076 35 E HA 0.028 5.033 4.350 1.093 0.000 0.190 35 E C 2.150 178.721 176.600 -0.049 0.000 0.979 35 E CA 0.415 56.781 56.400 -0.056 0.000 0.807 35 E CB 0.144 29.792 29.700 -0.087 0.000 0.761 35 E HN 0.241 nan 8.360 nan 0.000 0.454 36 L N -0.437 120.742 121.223 -0.073 0.000 2.463 36 L HA 0.258 5.254 4.340 1.093 0.000 0.219 36 L C 1.132 178.038 176.870 0.060 0.000 1.088 36 L CA 0.289 55.115 54.840 -0.023 0.000 0.849 36 L CB 0.052 42.059 42.059 -0.086 0.000 1.012 36 L HN 0.230 nan 8.230 nan 0.000 0.468 37 G N 1.196 110.044 108.800 0.080 0.000 2.396 37 G HA2 -0.216 4.399 3.960 1.093 0.000 0.254 37 G HA3 -0.216 4.399 3.960 1.093 0.000 0.254 37 G C 0.424 175.400 174.900 0.126 0.000 1.248 37 G CA 0.015 45.173 45.100 0.096 0.000 1.033 37 G HN 0.333 nan 8.290 nan 0.000 0.502 38 E N -0.579 119.675 120.200 0.090 0.000 2.333 38 E HA 0.100 5.106 4.350 1.093 0.000 0.198 38 E C 1.154 177.762 176.600 0.015 0.000 1.007 38 E CA 1.380 57.814 56.400 0.057 0.000 0.845 38 E CB 0.648 30.378 29.700 0.050 0.000 0.766 38 E HN 0.919 nan 8.360 nan 0.000 0.507 39 I N 0.211 120.798 120.570 0.029 0.000 2.680 39 I HA 0.375 5.201 4.170 1.093 0.000 0.291 39 I C -1.821 174.332 176.117 0.061 0.000 1.244 39 I CA -1.274 59.975 61.300 -0.086 0.000 1.042 39 I CB 1.505 39.311 38.000 -0.324 0.000 1.277 39 I HN 0.071 nan 8.210 nan 0.000 0.423 40 F N 5.394 125.330 119.950 -0.023 0.000 2.601 40 F HA 0.594 5.776 4.527 1.091 0.000 0.309 40 F C -1.187 174.669 175.800 0.092 0.000 1.089 40 F CA -0.969 57.047 58.000 0.026 0.000 0.940 40 F CB 1.160 40.193 39.000 0.055 0.000 1.273 40 F HN 0.342 nan 8.300 nan 0.000 0.450 41 K N 2.242 122.801 120.400 0.265 0.000 2.144 41 K HA 0.513 5.489 4.320 1.093 0.000 0.270 41 K C -2.092 174.745 176.600 0.395 0.000 1.005 41 K CA -0.458 55.953 56.287 0.206 0.000 0.932 41 K CB 1.011 33.585 32.500 0.124 0.000 1.021 41 K HN 0.773 nan 8.250 nan 0.000 0.462 42 F N 3.252 123.326 119.950 0.207 0.000 2.553 42 F HA 0.299 5.482 4.527 1.093 0.000 0.335 42 F C -1.102 174.791 175.800 0.155 0.000 1.148 42 F CA -0.478 57.678 58.000 0.260 0.000 0.963 42 F CB 1.480 40.731 39.000 0.417 0.000 1.217 42 F HN 0.566 nan 8.300 nan 0.000 0.441 43 E N 4.275 124.418 120.200 -0.096 0.000 2.202 43 E HA 0.811 5.817 4.350 1.093 0.000 0.272 43 E C -1.098 175.469 176.600 -0.055 0.000 0.951 43 E CA -1.153 55.243 56.400 -0.007 0.000 0.813 43 E CB 2.100 31.791 29.700 -0.016 0.000 1.151 43 E HN 0.651 nan 8.360 nan 0.000 0.398 44 A N 2.973 125.834 122.820 0.069 0.000 2.527 44 A HA 0.650 5.626 4.320 1.093 0.000 0.293 44 A C -2.686 174.935 177.584 0.060 0.000 1.117 44 A CA -1.816 50.267 52.037 0.076 0.000 0.723 44 A CB 1.129 20.229 19.000 0.167 0.000 1.313 44 A HN 0.347 nan 8.150 nan 0.000 0.411 45 P HA 0.287 nan 4.420 nan 0.000 0.263 45 P C 0.960 178.290 177.300 0.050 0.000 1.195 45 P CA 2.223 65.350 63.100 0.045 0.000 0.762 45 P CB 0.560 32.285 31.700 0.043 0.000 0.799 46 G N 2.549 111.375 108.800 0.043 0.000 2.184 46 G HA2 -0.259 4.356 3.960 1.093 0.000 0.264 46 G HA3 -0.259 4.356 3.960 1.093 0.000 0.264 46 G C 0.073 175.000 174.900 0.045 0.000 0.975 46 G CA 0.379 45.503 45.100 0.041 0.000 0.642 46 G HN 0.822 nan 8.290 nan 0.000 0.536 47 R N -2.208 118.327 120.500 0.058 0.000 2.692 47 R HA 0.817 5.812 4.340 1.093 0.000 0.269 47 R C -1.818 174.533 176.300 0.086 0.000 1.030 47 R CA -0.550 55.588 56.100 0.063 0.000 0.882 47 R CB 1.871 32.209 30.300 0.064 0.000 1.250 47 R HN 0.950 nan 8.270 nan 0.000 0.465 48 V N 0.264 120.225 119.914 0.078 0.000 3.012 48 V HA 0.774 5.549 4.120 1.093 0.000 0.307 48 V C -1.527 174.606 176.094 0.066 0.000 1.166 48 V CA -0.085 62.273 62.300 0.098 0.000 0.974 48 V CB 2.506 34.372 31.823 0.071 0.000 1.040 48 V HN 1.036 nan 8.190 nan 0.000 0.428 49 T N 4.659 119.259 114.554 0.076 0.000 2.816 49 T HA 0.719 5.725 4.350 1.093 0.000 0.299 49 T C -1.512 173.139 174.700 -0.083 0.000 1.230 49 T CA -0.671 61.393 62.100 -0.059 0.000 1.007 49 T CB 1.757 70.511 68.868 -0.189 0.000 1.289 49 T HN 0.820 nan 8.240 nan 0.000 0.508 50 R N 1.346 121.697 120.500 -0.249 0.000 2.513 50 R HA 0.492 5.488 4.340 1.093 0.000 0.301 50 R C -1.574 174.421 176.300 -0.509 0.000 0.968 50 R CA -0.607 55.329 56.100 -0.274 0.000 0.872 50 R CB 1.287 31.455 30.300 -0.219 0.000 1.177 50 R HN 0.496 nan 8.270 nan 0.000 0.444 51 Y N 3.246 123.150 120.300 -0.661 0.000 2.350 51 Y HA 0.297 5.502 4.550 1.092 0.000 0.340 51 Y C 0.157 175.700 175.900 -0.595 0.000 1.006 51 Y CA -0.391 57.253 58.100 -0.761 0.000 1.166 51 Y CB 0.867 38.547 38.460 -1.300 0.000 1.168 51 Y HN 0.268 nan 8.280 nan 0.000 0.502 52 L N 2.702 123.731 121.223 -0.323 0.000 2.309 52 L HA 0.404 5.399 4.340 1.093 0.000 0.282 52 L C 0.512 177.285 176.870 -0.161 0.000 1.036 52 L CA -0.201 54.494 54.840 -0.241 0.000 0.806 52 L CB 1.600 43.487 42.059 -0.287 0.000 1.220 52 L HN 0.652 nan 8.230 nan 0.000 0.429 53 S N -0.565 115.086 115.700 -0.082 0.000 2.679 53 S HA 0.061 5.186 4.470 1.093 0.000 0.258 53 S C 0.368 174.965 174.600 -0.005 0.000 1.068 53 S CA -0.350 57.829 58.200 -0.034 0.000 1.115 53 S CB 0.749 63.967 63.200 0.029 0.000 1.078 53 S HN 0.761 nan 8.310 nan 0.000 0.603 54 S N 1.154 116.851 115.700 -0.005 0.000 2.565 54 S HA 0.407 5.533 4.470 1.093 0.000 0.290 54 S C 0.742 175.358 174.600 0.026 0.000 1.150 54 S CA -0.540 57.676 58.200 0.027 0.000 1.058 54 S CB 1.493 64.713 63.200 0.033 0.000 1.032 54 S HN 0.097 nan 8.310 nan 0.000 0.510 55 Q N 1.907 121.742 119.800 0.059 0.000 2.167 55 Q HA -0.186 4.809 4.340 1.093 0.000 0.202 55 Q C 2.119 178.144 176.000 0.043 0.000 0.970 55 Q CA 1.864 57.707 55.803 0.067 0.000 0.855 55 Q CB -0.249 28.532 28.738 0.072 0.000 0.911 55 Q HN 0.962 nan 8.270 nan 0.000 0.438 56 R N -0.513 120.007 120.500 0.034 0.000 2.120 56 R HA -0.073 4.923 4.340 1.093 0.000 0.234 56 R C 2.194 178.509 176.300 0.025 0.000 1.123 56 R CA 1.497 57.617 56.100 0.033 0.000 0.975 56 R CB -0.473 29.848 30.300 0.034 0.000 0.866 56 R HN 0.242 nan 8.270 nan 0.000 0.446 57 L N 0.071 121.297 121.223 0.005 0.000 2.202 57 L HA 0.137 5.132 4.340 1.093 0.000 0.205 57 L C 2.410 179.222 176.870 -0.096 0.000 1.083 57 L CA 0.440 55.263 54.840 -0.028 0.000 0.790 57 L CB -0.183 41.852 42.059 -0.040 0.000 0.942 57 L HN 0.118 nan 8.230 nan 0.000 0.452 58 I N 0.881 121.393 120.570 -0.097 0.000 2.394 58 I HA -0.289 4.536 4.170 1.093 0.000 0.251 58 I C 2.595 178.631 176.117 -0.136 0.000 1.136 58 I CA 1.284 62.494 61.300 -0.150 0.000 1.425 58 I CB -0.201 37.731 38.000 -0.113 0.000 1.079 58 I HN 0.332 nan 8.210 nan 0.000 0.425 59 K N 1.013 121.394 120.400 -0.032 0.000 2.147 59 K HA -0.187 4.789 4.320 1.093 0.000 0.205 59 K C 1.633 178.215 176.600 -0.031 0.000 1.049 59 K CA 1.469 57.772 56.287 0.027 0.000 0.936 59 K CB -0.330 32.274 32.500 0.173 0.000 0.722 59 K HN 0.361 nan 8.250 nan 0.000 0.446 60 E N 0.892 121.076 120.200 -0.027 0.000 2.072 60 E HA -0.095 4.911 4.350 1.093 0.000 0.190 60 E C 2.190 178.760 176.600 -0.050 0.000 0.982 60 E CA 0.885 57.299 56.400 0.023 0.000 0.803 60 E CB -0.124 29.612 29.700 0.060 0.000 0.755 60 E HN 0.511 nan 8.360 nan 0.000 0.453 61 A N 0.581 123.204 122.820 -0.329 0.000 2.019 61 A HA -0.172 4.803 4.320 1.093 0.000 0.219 61 A C 2.141 179.535 177.584 -0.316 0.000 1.164 61 A CA 0.930 52.548 52.037 -0.698 0.000 0.644 61 A CB -0.530 18.083 19.000 -0.645 0.000 0.805 61 A HN 0.337 nan 8.150 nan 0.000 0.449 62 C N 0.480 119.628 119.300 -0.253 0.000 2.613 62 C HA 0.110 5.225 4.460 1.093 0.000 0.273 62 C C 0.750 175.663 174.990 -0.128 0.000 1.304 62 C CA -0.500 58.350 59.018 -0.280 0.000 1.702 62 C CB -1.483 25.787 27.740 -0.784 0.000 1.792 62 C HN 0.536 nan 8.230 nan 0.000 0.588 63 D N 1.354 121.772 120.400 0.031 0.000 2.352 63 D HA 0.034 5.329 4.640 1.093 0.000 0.245 63 D C 1.023 177.381 176.300 0.096 0.000 1.224 63 D CA 0.239 54.299 54.000 0.100 0.000 0.879 63 D CB 0.409 41.293 40.800 0.140 0.000 1.057 63 D HN 0.452 nan 8.370 nan 0.000 0.491 64 E N 1.325 121.548 120.200 0.039 0.000 2.333 64 E HA -0.154 4.851 4.350 1.093 0.000 0.198 64 E C 1.701 178.282 176.600 -0.033 0.000 1.007 64 E CA 0.778 57.175 56.400 -0.005 0.000 0.845 64 E CB 0.174 29.862 29.700 -0.020 0.000 0.766 64 E HN 0.531 nan 8.360 nan 0.000 0.507 65 S N 0.380 116.067 115.700 -0.022 0.000 2.461 65 S HA -0.028 5.097 4.470 1.093 0.000 0.228 65 S C 1.778 176.306 174.600 -0.120 0.000 1.005 65 S CA 0.330 58.499 58.200 -0.051 0.000 0.942 65 S CB 0.110 63.293 63.200 -0.029 0.000 0.776 65 S HN 0.172 nan 8.310 nan 0.000 0.514 66 R N -0.931 119.472 120.500 -0.161 0.000 2.250 66 R HA 0.423 5.419 4.340 1.093 0.000 0.194 66 R C -0.760 175.052 176.300 -0.813 0.000 0.927 66 R CA 0.231 56.060 56.100 -0.451 0.000 1.052 66 R CB 0.339 30.355 30.300 -0.473 0.000 1.055 66 R HN 0.376 nan 8.270 nan 0.000 0.537 67 F N -0.005 119.851 119.950 -0.156 0.000 2.588 67 F HA 0.337 5.520 4.527 1.093 0.000 0.310 67 F C -0.430 175.171 175.800 -0.332 0.000 1.082 67 F CA -1.403 56.444 58.000 -0.255 0.000 0.929 67 F CB 1.958 40.843 39.000 -0.193 0.000 1.254 67 F HN -0.239 nan 8.300 nan 0.000 0.455 68 D N 0.973 121.125 120.400 -0.413 0.000 2.423 68 D HA 0.269 5.565 4.640 1.093 0.000 0.235 68 D C -1.043 175.056 176.300 -0.335 0.000 1.011 68 D CA -0.824 52.922 54.000 -0.424 0.000 0.963 68 D CB 1.768 42.267 40.800 -0.502 0.000 1.349 68 D HN 0.491 nan 8.370 nan 0.000 0.508 69 K N 1.570 121.862 120.400 -0.180 0.000 2.451 69 K HA 0.098 5.074 4.320 1.093 0.000 0.280 69 K C -0.544 176.131 176.600 0.125 0.000 1.020 69 K CA -0.117 56.112 56.287 -0.096 0.000 1.008 69 K CB 0.267 32.626 32.500 -0.236 0.000 0.917 69 K HN 0.376 nan 8.250 nan 0.000 0.478 70 N N 3.582 122.358 118.700 0.126 0.000 2.384 70 N HA 0.276 5.671 4.740 1.093 0.000 0.301 70 N C -1.368 174.023 175.510 -0.199 0.000 1.133 70 N CA -0.706 52.477 53.050 0.221 0.000 0.853 70 N CB 0.934 39.605 38.487 0.307 0.000 1.241 70 N HN 0.504 nan 8.380 nan 0.000 0.502 71 L N 2.498 123.402 121.223 -0.530 0.000 2.268 71 L HA 0.315 5.310 4.340 1.093 0.000 0.289 71 L C 0.616 177.326 176.870 -0.265 0.000 1.064 71 L CA -0.664 53.847 54.840 -0.548 0.000 0.824 71 L CB 0.509 42.039 42.059 -0.881 0.000 1.202 71 L HN 0.678 nan 8.230 nan 0.000 0.433 72 S N 2.184 117.755 115.700 -0.215 0.000 2.598 72 S HA 0.044 5.169 4.470 1.093 0.000 0.256 72 S C 0.973 175.405 174.600 -0.281 0.000 1.350 72 S CA -0.632 57.449 58.200 -0.198 0.000 0.984 72 S CB 0.973 64.069 63.200 -0.175 0.000 0.930 72 S HN 0.550 nan 8.310 nan 0.000 0.577 73 Q N 0.630 120.237 119.800 -0.322 0.000 2.135 73 Q HA -0.124 4.872 4.340 1.093 0.000 0.204 73 Q C 2.610 178.099 176.000 -0.852 0.000 0.981 73 Q CA 1.904 57.350 55.803 -0.596 0.000 0.856 73 Q CB -1.295 27.157 28.738 -0.477 0.000 0.902 73 Q HN 0.910 nan 8.270 nan 0.000 0.425 74 A N 0.879 123.437 122.820 -0.436 0.000 1.883 74 A HA -0.150 4.825 4.320 1.093 0.000 0.217 74 A C 2.220 179.669 177.584 -0.226 0.000 1.186 74 A CA 1.205 53.097 52.037 -0.242 0.000 0.624 74 A CB -0.725 18.219 19.000 -0.093 0.000 0.822 74 A HN 0.333 nan 8.150 nan 0.000 0.444 75 L N -1.050 120.032 121.223 -0.236 0.000 2.201 75 L HA -0.147 4.848 4.340 1.093 0.000 0.212 75 L C 2.484 179.198 176.870 -0.260 0.000 1.105 75 L CA 1.316 56.028 54.840 -0.214 0.000 0.775 75 L CB -0.422 41.526 42.059 -0.185 0.000 0.913 75 L HN 0.399 nan 8.230 nan 0.000 0.440 76 K N -0.373 119.829 120.400 -0.330 0.000 2.097 76 K HA -0.129 4.846 4.320 1.093 0.000 0.205 76 K C 2.008 178.560 176.600 -0.081 0.000 1.050 76 K CA 1.226 57.365 56.287 -0.247 0.000 0.938 76 K CB -0.079 32.248 32.500 -0.288 0.000 0.718 76 K HN 0.109 nan 8.250 nan 0.000 0.442 77 F N 0.427 120.320 119.950 -0.094 0.000 2.163 77 F HA -0.107 5.075 4.527 1.092 0.000 0.297 77 F C 2.261 178.007 175.800 -0.090 0.000 1.094 77 F CA 0.371 58.332 58.000 -0.065 0.000 1.290 77 F CB -1.067 37.886 39.000 -0.078 0.000 1.017 77 F HN -0.260 nan 8.300 nan 0.000 0.483 78 V N 0.337 120.212 119.914 -0.065 0.000 2.490 78 V HA -0.259 4.516 4.120 1.093 0.000 0.250 78 V C 2.536 178.163 176.094 -0.779 0.000 1.061 78 V CA 1.788 63.751 62.300 -0.562 0.000 1.064 78 V CB -0.734 30.834 31.823 -0.426 0.000 0.670 78 V HN 0.232 nan 8.190 nan 0.000 0.461 79 R N 0.220 120.493 120.500 -0.378 0.000 2.200 79 R HA -0.194 4.801 4.340 1.093 0.000 0.234 79 R C 1.781 177.941 176.300 -0.233 0.000 1.127 79 R CA 1.546 57.456 56.100 -0.317 0.000 0.989 79 R CB -0.330 29.846 30.300 -0.208 0.000 0.869 79 R HN 0.478 nan 8.270 nan 0.000 0.459 80 D N -0.274 120.068 120.400 -0.095 0.000 2.221 80 D HA -0.179 5.116 4.640 1.093 0.000 0.204 80 D C 1.193 177.567 176.300 0.123 0.000 0.982 80 D CA 1.381 55.445 54.000 0.106 0.000 0.857 80 D CB 0.018 41.046 40.800 0.380 0.000 0.934 80 D HN 0.542 nan 8.370 nan 0.000 0.475 81 F N -2.532 117.447 119.950 0.049 0.000 2.789 81 F HA 0.557 5.739 4.527 1.092 0.000 0.320 81 F C 1.667 177.529 175.800 0.104 0.000 1.079 81 F CA -0.279 57.743 58.000 0.037 0.000 1.205 81 F CB -0.006 38.932 39.000 -0.103 0.000 1.046 81 F HN -0.120 nan 8.300 nan 0.000 0.586 82 A N 0.927 123.601 122.820 -0.244 0.000 2.267 82 A HA 0.592 5.567 4.320 1.093 0.000 0.213 82 A C 1.885 179.213 177.584 -0.426 0.000 1.192 82 A CA 0.508 52.477 52.037 -0.114 0.000 0.851 82 A CB -1.201 17.676 19.000 -0.205 0.000 0.881 82 A HN 0.704 nan 8.150 nan 0.000 0.494 83 G N 1.500 109.832 108.800 -0.780 0.000 2.652 83 G HA2 -0.411 4.205 3.960 1.093 0.000 0.318 83 G HA3 -0.411 4.205 3.960 1.093 0.000 0.318 83 G C 0.275 174.807 174.900 -0.614 0.000 1.295 83 G CA 0.746 45.119 45.100 -1.211 0.000 0.999 83 G HN 0.932 nan 8.290 nan 0.000 0.548 84 D N 1.549 121.661 120.400 -0.480 0.000 2.706 84 D HA 0.457 5.753 4.640 1.093 0.000 0.236 84 D C 1.111 177.443 176.300 0.054 0.000 1.231 84 D CA 0.720 54.667 54.000 -0.088 0.000 0.828 84 D CB -0.475 40.356 40.800 0.051 0.000 1.015 84 D HN 0.776 nan 8.370 nan 0.000 0.484 85 G N -0.039 108.784 108.800 0.039 0.000 2.683 85 G HA2 0.171 4.787 3.960 1.093 0.000 0.260 85 G HA3 0.171 4.787 3.960 1.093 0.000 0.260 85 G C 1.063 176.071 174.900 0.180 0.000 1.238 85 G CA -0.674 44.537 45.100 0.186 0.000 0.934 85 G HN 0.267 nan 8.290 nan 0.000 0.534 86 L N -1.019 120.340 121.223 0.226 0.000 2.083 86 L HA -0.077 4.918 4.340 1.093 0.000 0.209 86 L C 2.522 179.500 176.870 0.181 0.000 1.083 86 L CA 0.965 55.956 54.840 0.252 0.000 0.752 86 L CB -0.301 41.895 42.059 0.229 0.000 0.899 86 L HN 0.504 nan 8.230 nan 0.000 0.433 87 F N 0.623 120.550 119.950 -0.039 0.000 2.259 87 F HA -0.143 5.039 4.527 1.091 0.000 0.298 87 F C 2.346 178.049 175.800 -0.162 0.000 1.088 87 F CA 1.601 59.536 58.000 -0.109 0.000 1.358 87 F CB -0.037 38.876 39.000 -0.144 0.000 1.040 87 F HN 0.070 nan 8.300 nan 0.000 0.505 88 T N -2.595 112.002 114.554 0.072 0.000 3.174 88 T HA 0.261 5.267 4.350 1.093 0.000 0.269 88 T C 0.402 174.962 174.700 -0.232 0.000 1.017 88 T CA 0.092 62.120 62.100 -0.120 0.000 0.899 88 T CB -0.748 68.016 68.868 -0.172 0.000 1.077 88 T HN 0.111 nan 8.240 nan 0.000 0.552 89 S N 0.076 115.698 115.700 -0.130 0.000 2.617 89 S HA 0.662 5.787 4.470 1.093 0.000 0.283 89 S C -0.624 173.834 174.600 -0.237 0.000 1.189 89 S CA -1.126 57.019 58.200 -0.091 0.000 1.036 89 S CB 0.648 63.940 63.200 0.154 0.000 1.014 89 S HN 0.497 nan 8.310 nan 0.000 0.522 90 W N 0.798 121.989 121.300 -0.180 0.000 2.251 90 W HA 0.341 5.658 4.660 1.094 0.000 0.329 90 W C 1.615 177.900 176.519 -0.391 0.000 1.234 90 W CA -0.505 56.615 57.345 -0.376 0.000 1.228 90 W CB 0.233 29.258 29.460 -0.725 0.000 1.135 90 W HN 0.726 nan 8.180 nan 0.000 0.576 91 T N 0.444 114.874 114.554 -0.206 0.000 2.803 91 T HA -0.269 4.737 4.350 1.093 0.000 0.269 91 T C 1.448 176.186 174.700 0.062 0.000 1.052 91 T CA 1.863 63.779 62.100 -0.307 0.000 1.136 91 T CB -0.396 68.247 68.868 -0.376 0.000 0.864 91 T HN 0.545 nan 8.240 nan 0.000 0.467 92 H N 0.340 119.528 119.070 0.197 0.000 2.539 92 H HA 0.303 5.515 4.556 1.093 0.000 0.267 92 H C 0.320 175.760 175.328 0.187 0.000 0.982 92 H CA -0.010 56.140 56.048 0.170 0.000 1.146 92 H CB 0.003 29.821 29.762 0.094 0.000 1.382 92 H HN 0.367 nan 8.280 nan 0.000 0.577 93 E N 2.244 122.530 120.200 0.144 0.000 2.316 93 E HA 0.022 5.028 4.350 1.093 0.000 0.275 93 E C 0.973 177.715 176.600 0.236 0.000 1.029 93 E CA -0.328 56.203 56.400 0.217 0.000 0.871 93 E CB 1.958 31.780 29.700 0.204 0.000 1.022 93 E HN 0.273 nan 8.360 nan 0.000 0.418 94 K N 3.546 124.060 120.400 0.190 0.000 2.059 94 K HA -0.295 4.681 4.320 1.093 0.000 0.212 94 K C 1.061 177.747 176.600 0.143 0.000 1.050 94 K CA 2.012 58.392 56.287 0.155 0.000 0.927 94 K CB -0.045 32.526 32.500 0.119 0.000 0.714 94 K HN 0.475 nan 8.250 nan 0.000 0.447 95 N N -0.682 118.108 118.700 0.150 0.000 2.519 95 N HA -0.165 5.230 4.740 1.093 0.000 0.186 95 N C 1.198 176.778 175.510 0.116 0.000 1.062 95 N CA 0.739 53.865 53.050 0.128 0.000 0.910 95 N CB -0.084 38.492 38.487 0.149 0.000 0.958 95 N HN 0.370 nan 8.380 nan 0.000 0.445 96 W N 2.250 123.603 121.300 0.088 0.000 2.418 96 W HA -0.068 5.247 4.660 1.091 0.000 0.319 96 W C 2.294 178.882 176.519 0.114 0.000 1.183 96 W CA 1.182 58.574 57.345 0.079 0.000 1.327 96 W CB -0.396 29.082 29.460 0.030 0.000 1.163 96 W HN -0.229 nan 8.180 nan 0.000 0.479 97 K N 1.162 121.363 120.400 -0.331 0.000 2.147 97 K HA -0.195 4.780 4.320 1.093 0.000 0.205 97 K C 2.119 178.540 176.600 -0.298 0.000 1.049 97 K CA 1.970 57.913 56.287 -0.572 0.000 0.936 97 K CB -0.551 31.908 32.500 -0.070 0.000 0.722 97 K HN 0.177 nan 8.250 nan 0.000 0.446 98 K N -0.478 119.841 120.400 -0.135 0.000 2.026 98 K HA -0.091 4.884 4.320 1.093 0.000 0.208 98 K C 1.910 178.461 176.600 -0.081 0.000 1.048 98 K CA 1.410 57.659 56.287 -0.062 0.000 0.929 98 K CB -0.294 32.207 32.500 0.001 0.000 0.713 98 K HN 0.170 nan 8.250 nan 0.000 0.439 99 A N 0.266 123.031 122.820 -0.092 0.000 1.930 99 A HA -0.192 4.784 4.320 1.093 0.000 0.217 99 A C 1.939 179.464 177.584 -0.098 0.000 1.175 99 A CA 1.824 53.835 52.037 -0.043 0.000 0.627 99 A CB -0.882 18.141 19.000 0.038 0.000 0.815 99 A HN 0.659 nan 8.150 nan 0.000 0.443 100 H N 0.575 119.420 119.070 -0.375 0.000 2.321 100 H HA -0.111 5.100 4.556 1.092 0.000 0.300 100 H C 1.863 177.076 175.328 -0.191 0.000 1.087 100 H CA 2.162 57.989 56.048 -0.369 0.000 1.319 100 H CB -0.095 29.154 29.762 -0.855 0.000 1.379 100 H HN 0.398 nan 8.280 nan 0.000 0.501 101 N N 0.171 118.737 118.700 -0.224 0.000 2.188 101 N HA -0.095 5.300 4.740 1.093 0.000 0.184 101 N C 2.008 177.440 175.510 -0.131 0.000 1.018 101 N CA 1.389 54.340 53.050 -0.165 0.000 0.858 101 N CB -0.115 38.341 38.487 -0.052 0.000 0.989 101 N HN 0.472 nan 8.380 nan 0.000 0.426 102 I N 0.345 120.861 120.570 -0.089 0.000 2.439 102 I HA -0.121 4.705 4.170 1.093 0.000 0.251 102 I C 1.562 177.653 176.117 -0.044 0.000 1.139 102 I CA 0.784 62.064 61.300 -0.033 0.000 1.438 102 I CB 0.053 38.051 38.000 -0.003 0.000 1.085 102 I HN 0.033 nan 8.210 nan 0.000 0.427 103 L N -0.679 120.495 121.223 -0.081 0.000 2.513 103 L HA 0.008 5.004 4.340 1.093 0.000 0.222 103 L C 2.208 179.051 176.870 -0.045 0.000 1.096 103 L CA -0.067 54.727 54.840 -0.076 0.000 0.857 103 L CB -0.135 41.932 42.059 0.014 0.000 1.026 103 L HN 0.201 nan 8.230 nan 0.000 0.469 104 L N 1.748 122.894 121.223 -0.128 0.000 2.043 104 L HA -0.105 4.890 4.340 1.093 0.000 0.212 104 L C -0.472 176.375 176.870 -0.038 0.000 1.075 104 L CA 2.195 56.990 54.840 -0.076 0.000 0.752 104 L CB -1.281 40.618 42.059 -0.267 0.000 0.891 104 L HN 0.079 nan 8.230 nan 0.000 0.432 105 P HA -0.105 nan 4.420 nan 0.000 0.221 105 P C 1.548 178.630 177.300 -0.363 0.000 1.145 105 P CA 1.417 64.393 63.100 -0.206 0.000 0.795 105 P CB -0.037 31.547 31.700 -0.193 0.000 0.775 106 S N -2.045 113.345 115.700 -0.516 0.000 2.603 106 S HA 0.045 5.170 4.470 1.093 0.000 0.229 106 S C 0.583 174.703 174.600 -0.800 0.000 0.972 106 S CA 0.713 58.483 58.200 -0.717 0.000 0.935 106 S CB -0.677 62.020 63.200 -0.837 0.000 0.769 106 S HN 0.167 nan 8.310 nan 0.000 0.536 107 F N 1.373 121.317 119.950 -0.011 0.000 2.764 107 F HA 0.289 5.471 4.527 1.091 0.000 0.310 107 F C 1.113 176.941 175.800 0.048 0.000 1.124 107 F CA -0.776 57.288 58.000 0.107 0.000 1.252 107 F CB -0.111 38.959 39.000 0.115 0.000 1.010 107 F HN 0.012 nan 8.300 nan 0.000 0.518 108 S N -0.459 115.256 115.700 0.025 0.000 2.608 108 S HA 0.089 5.214 4.470 1.093 0.000 0.261 108 S C 1.374 175.966 174.600 -0.013 0.000 1.314 108 S CA -0.574 57.627 58.200 0.002 0.000 0.992 108 S CB 0.947 64.109 63.200 -0.063 0.000 0.935 108 S HN 0.206 nan 8.310 nan 0.000 0.564 109 Q N 0.211 120.005 119.800 -0.010 0.000 2.084 109 Q HA -0.155 4.841 4.340 1.093 0.000 0.202 109 Q C 2.149 178.063 176.000 -0.143 0.000 0.978 109 Q CA 1.762 57.552 55.803 -0.023 0.000 0.844 109 Q CB -0.712 28.024 28.738 -0.004 0.000 0.898 109 Q HN 0.868 nan 8.270 nan 0.000 0.426 110 Q N 0.388 120.096 119.800 -0.154 0.000 2.124 110 Q HA -0.045 4.951 4.340 1.093 0.000 0.202 110 Q C 1.843 177.668 176.000 -0.291 0.000 0.977 110 Q CA 1.764 57.441 55.803 -0.209 0.000 0.850 110 Q CB -0.419 28.226 28.738 -0.155 0.000 0.901 110 Q HN 0.359 nan 8.270 nan 0.000 0.429 111 A N -0.353 122.275 122.820 -0.319 0.000 1.898 111 A HA -0.149 4.826 4.320 1.093 0.000 0.216 111 A C 1.948 179.075 177.584 -0.762 0.000 1.181 111 A CA 1.613 53.306 52.037 -0.574 0.000 0.620 111 A CB -0.458 18.206 19.000 -0.560 0.000 0.819 111 A HN 0.364 nan 8.150 nan 0.000 0.442 112 M N 0.031 119.427 119.600 -0.341 0.000 2.108 112 M HA -0.142 4.993 4.480 1.093 0.000 0.261 112 M C 1.910 178.111 176.300 -0.166 0.000 1.066 112 M CA 1.657 56.908 55.300 -0.083 0.000 1.107 112 M CB -1.204 31.453 32.600 0.095 0.000 1.356 112 M HN 0.410 nan 8.290 nan 0.000 0.406 113 K N -0.561 119.577 120.400 -0.437 0.000 2.147 113 K HA -0.088 4.888 4.320 1.093 0.000 0.205 113 K C 2.016 178.464 176.600 -0.254 0.000 1.049 113 K CA 1.302 57.218 56.287 -0.618 0.000 0.936 113 K CB -0.486 31.572 32.500 -0.736 0.000 0.722 113 K HN 0.484 nan 8.250 nan 0.000 0.446 114 G N -0.191 108.433 108.800 -0.293 0.000 2.484 114 G HA2 -0.188 4.428 3.960 1.093 0.000 0.218 114 G HA3 -0.188 4.428 3.960 1.093 0.000 0.218 114 G C 0.928 175.788 174.900 -0.066 0.000 1.130 114 G CA 0.405 45.378 45.100 -0.211 0.000 0.784 114 G HN 0.200 nan 8.290 nan 0.000 0.543 115 Y N -0.397 119.919 120.300 0.027 0.000 2.475 115 Y HA 0.094 5.299 4.550 1.091 0.000 0.289 115 Y C 2.385 178.333 175.900 0.080 0.000 1.121 115 Y CA -0.258 57.879 58.100 0.061 0.000 1.257 115 Y CB -0.789 37.717 38.460 0.076 0.000 1.026 115 Y HN 0.322 nan 8.280 nan 0.000 0.555 116 H N 0.327 119.519 119.070 0.202 0.000 2.321 116 H HA -0.256 4.954 4.556 1.089 0.000 0.295 116 H C 2.152 177.584 175.328 0.172 0.000 1.102 116 H CA 1.819 58.009 56.048 0.236 0.000 1.266 116 H CB -0.046 29.904 29.762 0.312 0.000 1.363 116 H HN 0.333 nan 8.280 nan 0.000 0.492 117 A N 0.765 123.690 122.820 0.176 0.000 1.933 117 A HA -0.173 4.802 4.320 1.093 0.000 0.218 117 A C 2.743 180.353 177.584 0.043 0.000 1.175 117 A CA 1.779 53.877 52.037 0.102 0.000 0.628 117 A CB -0.667 18.401 19.000 0.114 0.000 0.814 117 A HN 0.471 nan 8.150 nan 0.000 0.444 118 M N -1.315 118.331 119.600 0.075 0.000 2.254 118 M HA -0.049 5.087 4.480 1.093 0.000 0.265 118 M C 2.304 178.630 176.300 0.042 0.000 1.066 118 M CA 1.168 56.512 55.300 0.074 0.000 1.123 118 M CB -0.338 32.332 32.600 0.117 0.000 1.388 118 M HN 0.417 nan 8.290 nan 0.000 0.425 119 M N -0.561 119.041 119.600 0.003 0.000 2.117 119 M HA -0.174 4.962 4.480 1.093 0.000 0.262 119 M C 2.133 178.385 176.300 -0.080 0.000 1.065 119 M CA 1.288 56.562 55.300 -0.044 0.000 1.114 119 M CB -0.488 32.051 32.600 -0.102 0.000 1.361 119 M HN 0.120 nan 8.290 nan 0.000 0.408 120 V N 0.610 120.438 119.914 -0.142 0.000 2.407 120 V HA -0.282 4.493 4.120 1.093 0.000 0.248 120 V C 2.174 178.238 176.094 -0.050 0.000 1.055 120 V CA 1.957 64.191 62.300 -0.110 0.000 1.049 120 V CB -0.816 30.949 31.823 -0.098 0.000 0.662 120 V HN 0.521 nan 8.190 nan 0.000 0.455 121 D N 0.459 120.849 120.400 -0.017 0.000 2.092 121 D HA -0.191 5.104 4.640 1.093 0.000 0.193 121 D C 2.025 178.325 176.300 -0.000 0.000 0.994 121 D CA 1.634 55.636 54.000 0.003 0.000 0.828 121 D CB 0.026 40.846 40.800 0.034 0.000 0.963 121 D HN 0.322 nan 8.370 nan 0.000 0.450 122 I N 1.302 121.890 120.570 0.030 0.000 2.353 122 I HA -0.116 4.709 4.170 1.093 0.000 0.248 122 I C 2.692 178.785 176.117 -0.041 0.000 1.119 122 I CA 0.675 62.014 61.300 0.065 0.000 1.417 122 I CB -1.652 36.439 38.000 0.151 0.000 1.078 122 I HN -0.031 nan 8.210 nan 0.000 0.421 123 A N 0.761 123.544 122.820 -0.062 0.000 1.902 123 A HA -0.120 4.856 4.320 1.093 0.000 0.217 123 A C 2.573 180.040 177.584 -0.195 0.000 1.181 123 A CA 1.550 53.517 52.037 -0.117 0.000 0.623 123 A CB -0.913 18.039 19.000 -0.080 0.000 0.818 123 A HN 0.227 nan 8.150 nan 0.000 0.443 124 V N 0.093 119.911 119.914 -0.159 0.000 2.343 124 V HA -0.315 4.461 4.120 1.093 0.000 0.247 124 V C 2.648 178.575 176.094 -0.278 0.000 1.051 124 V CA 2.234 64.423 62.300 -0.184 0.000 1.036 124 V CB -0.828 30.925 31.823 -0.116 0.000 0.654 124 V HN 0.640 nan 8.190 nan 0.000 0.451 125 Q N -0.866 118.742 119.800 -0.319 0.000 2.135 125 Q HA -0.245 4.750 4.340 1.093 0.000 0.204 125 Q C 2.272 177.690 176.000 -0.970 0.000 0.981 125 Q CA 1.819 57.311 55.803 -0.519 0.000 0.856 125 Q CB -0.312 28.177 28.738 -0.416 0.000 0.902 125 Q HN 0.556 nan 8.270 nan 0.000 0.425 126 L N 0.124 120.720 121.223 -1.045 0.000 1.994 126 L HA -0.151 4.844 4.340 1.093 0.000 0.208 126 L C 2.154 178.509 176.870 -0.857 0.000 1.071 126 L CA 1.455 55.603 54.840 -1.152 0.000 0.745 126 L CB -0.516 41.096 42.059 -0.744 0.000 0.892 126 L HN -0.044 nan 8.230 nan 0.000 0.431 127 V N -0.178 119.434 119.914 -0.504 0.000 2.343 127 V HA -0.325 4.451 4.120 1.093 0.000 0.247 127 V C 2.598 178.639 176.094 -0.088 0.000 1.051 127 V CA 2.112 64.302 62.300 -0.183 0.000 1.036 127 V CB -0.743 30.965 31.823 -0.191 0.000 0.654 127 V HN 0.580 nan 8.190 nan 0.000 0.451 128 Q N -0.245 119.427 119.800 -0.214 0.000 2.119 128 Q HA -0.249 4.747 4.340 1.093 0.000 0.201 128 Q C 2.364 178.308 176.000 -0.093 0.000 0.972 128 Q CA 1.623 57.347 55.803 -0.133 0.000 0.847 128 Q CB -0.229 28.411 28.738 -0.163 0.000 0.903 128 Q HN 0.624 nan 8.270 nan 0.000 0.433 129 K N 0.237 120.510 120.400 -0.211 0.000 2.032 129 K HA -0.185 4.790 4.320 1.093 0.000 0.209 129 K C 1.668 178.359 176.600 0.152 0.000 1.048 129 K CA 1.442 57.680 56.287 -0.082 0.000 0.927 129 K CB -0.035 32.379 32.500 -0.144 0.000 0.712 129 K HN 0.194 nan 8.250 nan 0.000 0.441 130 W N 1.903 123.143 121.300 -0.100 0.000 2.388 130 W HA -0.063 5.246 4.660 1.081 0.000 0.294 130 W C 1.960 178.495 176.519 0.026 0.000 1.212 130 W CA 0.415 57.667 57.345 -0.154 0.000 1.271 130 W CB -0.682 28.473 29.460 -0.509 0.000 1.126 130 W HN 0.216 nan 8.180 nan 0.000 0.535 131 E N 0.116 120.566 120.200 0.417 0.000 2.204 131 E HA -0.148 4.857 4.350 1.093 0.000 0.195 131 E C 1.816 178.505 176.600 0.148 0.000 0.990 131 E CA 1.005 57.593 56.400 0.313 0.000 0.821 131 E CB -0.307 29.489 29.700 0.161 0.000 0.750 131 E HN 0.392 nan 8.360 nan 0.000 0.477 132 R N 0.107 120.669 120.500 0.102 0.000 2.310 132 R HA 0.194 5.190 4.340 1.093 0.000 0.202 132 R C 0.734 177.053 176.300 0.032 0.000 0.933 132 R CA -0.155 55.974 56.100 0.047 0.000 1.054 132 R CB 0.183 30.494 30.300 0.017 0.000 0.985 132 R HN 0.036 nan 8.270 nan 0.000 0.489 133 L N 1.636 122.881 121.223 0.037 0.000 2.452 133 L HA 0.069 5.064 4.340 1.093 0.000 0.267 133 L C 0.490 177.349 176.870 -0.019 0.000 1.188 133 L CA -0.216 54.617 54.840 -0.012 0.000 0.821 133 L CB 0.294 42.317 42.059 -0.059 0.000 1.102 133 L HN 0.140 nan 8.230 nan 0.000 0.470 134 N N 0.782 119.461 118.700 -0.034 0.000 2.408 134 N HA 0.156 5.552 4.740 1.093 0.000 0.260 134 N C 0.766 176.251 175.510 -0.041 0.000 1.242 134 N CA 0.115 53.148 53.050 -0.029 0.000 0.959 134 N CB 1.239 39.710 38.487 -0.026 0.000 1.201 134 N HN 0.714 nan 8.380 nan 0.000 0.511 135 A N 0.673 123.474 122.820 -0.032 0.000 1.948 135 A HA -0.206 4.770 4.320 1.093 0.000 0.220 135 A C 1.340 178.895 177.584 -0.050 0.000 1.177 135 A CA 1.911 53.925 52.037 -0.039 0.000 0.636 135 A CB -0.481 18.503 19.000 -0.026 0.000 0.815 135 A HN 0.823 nan 8.150 nan 0.000 0.449 136 D N -0.216 120.161 120.400 -0.039 0.000 2.349 136 D HA -0.006 5.289 4.640 1.093 0.000 0.224 136 D C 0.345 176.627 176.300 -0.032 0.000 1.029 136 D CA 0.224 54.206 54.000 -0.030 0.000 0.879 136 D CB -0.140 40.651 40.800 -0.015 0.000 0.906 136 D HN 0.635 nan 8.370 nan 0.000 0.528 137 E N 0.200 120.359 120.200 -0.068 0.000 2.254 137 E HA 0.328 5.334 4.350 1.093 0.000 0.258 137 E C 0.295 176.814 176.600 -0.134 0.000 1.033 137 E CA -0.769 55.566 56.400 -0.108 0.000 0.893 137 E CB 1.181 30.794 29.700 -0.146 0.000 1.204 137 E HN 0.341 nan 8.360 nan 0.000 0.425 138 H N -1.354 117.599 119.070 -0.195 0.000 2.943 138 H HA 0.536 5.747 4.556 1.091 0.000 0.323 138 H C -1.043 174.126 175.328 -0.266 0.000 1.296 138 H CA -1.012 54.869 56.048 -0.279 0.000 1.155 138 H CB 0.655 30.268 29.762 -0.248 0.000 1.882 138 H HN 0.322 nan 8.280 nan 0.000 0.553 139 I N 1.065 121.500 120.570 -0.225 0.000 2.377 139 I HA 0.149 4.974 4.170 1.093 0.000 0.293 139 I C -0.146 175.877 176.117 -0.158 0.000 0.987 139 I CA -0.500 60.590 61.300 -0.350 0.000 1.185 139 I CB 1.874 39.409 38.000 -0.775 0.000 1.341 139 I HN 0.434 nan 8.210 nan 0.000 0.455 140 E N 5.221 125.359 120.200 -0.103 0.000 2.014 140 E HA 0.154 5.159 4.350 1.093 0.000 0.275 140 E C 0.644 177.187 176.600 -0.095 0.000 0.997 140 E CA -0.301 56.057 56.400 -0.070 0.000 0.804 140 E CB 1.599 31.287 29.700 -0.019 0.000 1.090 140 E HN 0.451 nan 8.360 nan 0.000 0.401 141 V N 5.638 125.408 119.914 -0.241 0.000 2.223 141 V HA -0.190 4.586 4.120 1.093 0.000 0.244 141 V C -0.786 175.294 176.094 -0.022 0.000 1.045 141 V CA 1.762 63.947 62.300 -0.192 0.000 1.000 141 V CB -1.183 30.320 31.823 -0.534 0.000 0.635 141 V HN 0.617 nan 8.190 nan 0.000 0.445 142 P HA -0.145 nan 4.420 nan 0.000 0.218 142 P C 1.285 178.592 177.300 0.011 0.000 1.149 142 P CA 1.432 64.525 63.100 -0.011 0.000 0.817 142 P CB 0.083 31.750 31.700 -0.056 0.000 0.785 143 E N 0.200 120.402 120.200 0.003 0.000 2.051 143 E HA -0.160 4.845 4.350 1.093 0.000 0.192 143 E C 1.885 178.499 176.600 0.023 0.000 0.991 143 E CA 1.345 57.750 56.400 0.008 0.000 0.799 143 E CB -0.876 28.826 29.700 0.003 0.000 0.748 143 E HN 0.219 nan 8.360 nan 0.000 0.449 144 D N -0.741 119.718 120.400 0.097 0.000 2.183 144 D HA -0.069 5.227 4.640 1.093 0.000 0.203 144 D C 1.664 178.050 176.300 0.144 0.000 0.969 144 D CA 0.678 54.785 54.000 0.178 0.000 0.842 144 D CB 0.001 41.067 40.800 0.443 0.000 0.957 144 D HN 0.108 nan 8.370 nan 0.000 0.484 145 M N 0.145 119.828 119.600 0.138 0.000 2.229 145 M HA -0.064 5.071 4.480 1.093 0.000 0.264 145 M C 2.027 178.383 176.300 0.094 0.000 1.063 145 M CA 1.015 56.391 55.300 0.126 0.000 1.114 145 M CB -1.159 31.514 32.600 0.122 0.000 1.387 145 M HN -0.090 nan 8.290 nan 0.000 0.420 146 T N 0.180 114.771 114.554 0.061 0.000 2.904 146 T HA -0.053 4.952 4.350 1.093 0.000 0.267 146 T C 2.005 176.662 174.700 -0.071 0.000 1.059 146 T CA 0.925 63.065 62.100 0.066 0.000 1.137 146 T CB -0.029 68.879 68.868 0.066 0.000 0.879 146 T HN 0.367 nan 8.240 nan 0.000 0.467 147 R N 0.381 120.770 120.500 -0.186 0.000 2.081 147 R HA 0.002 4.997 4.340 1.093 0.000 0.235 147 R C 2.445 178.529 176.300 -0.360 0.000 1.131 147 R CA 1.130 56.950 56.100 -0.466 0.000 0.960 147 R CB -0.599 29.104 30.300 -0.995 0.000 0.856 147 R HN 0.300 nan 8.270 nan 0.000 0.436 148 L N 0.858 122.035 121.223 -0.077 0.000 2.027 148 L HA -0.176 4.819 4.340 1.093 0.000 0.206 148 L C 2.542 179.488 176.870 0.126 0.000 1.074 148 L CA 2.210 57.157 54.840 0.178 0.000 0.745 148 L CB -0.535 41.661 42.059 0.228 0.000 0.898 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.296 112.333 114.554 0.124 0.000 2.857 149 T HA -0.196 4.809 4.350 1.093 0.000 0.266 149 T C 1.876 176.658 174.700 0.136 0.000 1.048 149 T CA 1.249 63.464 62.100 0.192 0.000 1.139 149 T CB -0.735 68.291 68.868 0.263 0.000 0.874 149 T HN 0.300 nan 8.240 nan 0.000 0.455 150 L N 1.855 123.012 121.223 -0.109 0.000 2.017 150 L HA 0.010 5.006 4.340 1.093 0.000 0.208 150 L C 1.852 178.607 176.870 -0.191 0.000 1.073 150 L CA 2.024 56.575 54.840 -0.482 0.000 0.745 150 L CB -0.855 40.626 42.059 -0.964 0.000 0.894 150 L HN 0.079 nan 8.230 nan 0.000 0.432 151 D N -1.161 119.210 120.400 -0.048 0.000 2.178 151 D HA -0.147 5.148 4.640 1.093 0.000 0.201 151 D C 2.074 178.506 176.300 0.220 0.000 0.980 151 D CA 1.602 55.701 54.000 0.164 0.000 0.842 151 D CB -0.150 40.749 40.800 0.165 0.000 0.948 151 D HN 0.382 nan 8.370 nan 0.000 0.472 152 T N 0.396 115.071 114.554 0.200 0.000 2.737 152 T HA -0.104 4.901 4.350 1.093 0.000 0.265 152 T C 1.892 176.780 174.700 0.313 0.000 1.038 152 T CA 0.407 62.649 62.100 0.237 0.000 1.144 152 T CB -0.183 68.822 68.868 0.228 0.000 0.866 152 T HN 0.067 nan 8.240 nan 0.000 0.434 153 I N 1.669 122.435 120.570 0.327 0.000 2.394 153 I HA 0.052 4.877 4.170 1.093 0.000 0.251 153 I C 2.383 178.730 176.117 0.383 0.000 1.136 153 I CA 0.939 62.423 61.300 0.306 0.000 1.425 153 I CB -0.890 37.271 38.000 0.268 0.000 1.079 153 I HN 0.235 nan 8.210 nan 0.000 0.425 154 G N 0.377 109.443 108.800 0.444 0.000 2.421 154 G HA2 -0.255 4.360 3.960 1.093 0.000 0.216 154 G HA3 -0.255 4.360 3.960 1.093 0.000 0.216 154 G C 1.594 176.728 174.900 0.390 0.000 1.171 154 G CA 1.080 46.529 45.100 0.581 0.000 0.775 154 G HN 0.419 nan 8.290 nan 0.000 0.543 155 L N 0.480 121.864 121.223 0.270 0.000 2.023 155 L HA 0.061 5.057 4.340 1.093 0.000 0.205 155 L C 2.852 179.801 176.870 0.131 0.000 1.073 155 L CA 1.571 56.514 54.840 0.172 0.000 0.745 155 L CB -0.800 41.344 42.059 0.141 0.000 0.900 155 L HN 0.264 nan 8.230 nan 0.000 0.435 156 C N -0.104 119.271 119.300 0.126 0.000 2.429 156 C HA 0.008 5.123 4.460 1.093 0.000 0.277 156 C C 2.643 177.552 174.990 -0.135 0.000 1.262 156 C CA 0.697 59.741 59.018 0.044 0.000 1.733 156 C CB -1.864 25.884 27.740 0.013 0.000 2.010 156 C HN 0.747 nan 8.230 nan 0.000 0.483 157 G N -1.422 107.241 108.800 -0.227 0.000 2.539 157 G HA2 0.100 4.715 3.960 1.093 0.000 0.215 157 G HA3 0.100 4.715 3.960 1.093 0.000 0.215 157 G C 0.931 175.216 174.900 -1.025 0.000 1.141 157 G CA 0.449 45.136 45.100 -0.689 0.000 0.806 157 G HN 0.532 nan 8.290 nan 0.000 0.533 158 F N -0.887 119.077 119.950 0.024 0.000 2.838 158 F HA 0.342 5.524 4.527 1.092 0.000 0.329 158 F C 0.849 176.681 175.800 0.053 0.000 1.116 158 F CA -0.963 57.051 58.000 0.022 0.000 1.155 158 F CB 0.064 39.063 39.000 -0.003 0.000 1.106 158 F HN 0.016 nan 8.300 nan 0.000 0.538 159 N N 1.224 120.012 118.700 0.147 0.000 2.716 159 N HA -0.318 5.078 4.740 1.093 0.000 0.250 159 N C -1.097 174.497 175.510 0.140 0.000 1.033 159 N CA 0.531 53.649 53.050 0.114 0.000 0.727 159 N CB -1.446 37.084 38.487 0.072 0.000 0.950 159 N HN 0.500 nan 8.380 nan 0.000 0.541 160 Y N 0.085 120.392 120.300 0.011 0.000 2.376 160 Y HA 0.537 5.742 4.550 1.092 0.000 0.340 160 Y C -0.043 175.761 175.900 -0.161 0.000 0.965 160 Y CA -1.026 57.000 58.100 -0.123 0.000 1.078 160 Y CB 1.049 39.360 38.460 -0.248 0.000 1.193 160 Y HN 0.029 nan 8.280 nan 0.000 0.452 161 R N 6.052 126.114 120.500 -0.731 0.000 2.215 161 R HA 0.217 5.212 4.340 1.093 0.000 0.336 161 R C -0.133 175.836 176.300 -0.553 0.000 0.996 161 R CA -0.311 55.529 56.100 -0.433 0.000 0.847 161 R CB 0.458 30.608 30.300 -0.250 0.000 1.127 161 R HN 0.776 nan 8.270 nan 0.000 0.465 162 F N 1.339 121.190 119.950 -0.164 0.000 2.407 162 F HA -0.055 5.128 4.527 1.093 0.000 0.299 162 F C 0.785 176.628 175.800 0.073 0.000 1.097 162 F CA 0.363 58.332 58.000 -0.052 0.000 1.422 162 F CB 0.073 38.964 39.000 -0.181 0.000 1.067 162 F HN 0.535 nan 8.300 nan 0.000 0.539 163 N N 0.309 119.139 118.700 0.217 0.000 2.725 163 N HA -0.202 5.193 4.740 1.093 0.000 0.251 163 N C 1.027 176.735 175.510 0.329 0.000 1.031 163 N CA 0.832 54.058 53.050 0.294 0.000 0.720 163 N CB -1.294 37.264 38.487 0.119 0.000 0.930 163 N HN 0.159 nan 8.380 nan 0.000 0.543 164 S N -0.940 114.864 115.700 0.173 0.000 2.423 164 S HA -0.014 5.111 4.470 1.093 0.000 0.231 164 S C 1.302 175.803 174.600 -0.165 0.000 1.014 164 S CA 0.593 58.776 58.200 -0.027 0.000 0.965 164 S CB -0.066 62.980 63.200 -0.255 0.000 0.785 164 S HN 0.434 nan 8.310 nan 0.000 0.495 165 F N -0.189 119.804 119.950 0.072 0.000 2.802 165 F HA 0.170 5.351 4.527 1.090 0.000 0.300 165 F C 0.903 176.559 175.800 -0.241 0.000 1.168 165 F CA 0.100 58.040 58.000 -0.101 0.000 1.433 165 F CB -0.371 38.516 39.000 -0.189 0.000 1.115 165 F HN 0.229 nan 8.300 nan 0.000 0.582 166 Y N -0.363 120.017 120.300 0.134 0.000 2.468 166 Y HA 0.272 5.478 4.550 1.093 0.000 0.268 166 Y C 0.399 176.328 175.900 0.049 0.000 1.177 166 Y CA -0.267 57.885 58.100 0.087 0.000 1.265 166 Y CB -0.005 38.494 38.460 0.066 0.000 1.103 166 Y HN -0.238 nan 8.280 nan 0.000 0.522 167 R N 0.557 121.130 120.500 0.121 0.000 2.621 167 R HA 0.194 5.190 4.340 1.093 0.000 0.292 167 R C 0.054 176.370 176.300 0.027 0.000 0.969 167 R CA -0.375 55.765 56.100 0.066 0.000 0.887 167 R CB 1.162 31.492 30.300 0.049 0.000 1.180 167 R HN 0.177 nan 8.270 nan 0.000 0.450 168 D N 1.302 121.714 120.400 0.020 0.000 2.346 168 D HA -0.065 5.230 4.640 1.093 0.000 0.206 168 D C -0.193 176.106 176.300 -0.000 0.000 1.001 168 D CA 0.460 54.465 54.000 0.009 0.000 0.871 168 D CB 0.651 41.455 40.800 0.007 0.000 0.943 168 D HN 0.424 nan 8.370 nan 0.000 0.518 169 Q N 0.932 120.731 119.800 -0.002 0.000 2.248 169 Q HA 0.467 5.463 4.340 1.093 0.000 0.263 169 Q C -2.542 173.456 176.000 -0.005 0.000 1.007 169 Q CA -2.040 53.759 55.803 -0.006 0.000 0.877 169 Q CB 1.394 30.126 28.738 -0.010 0.000 1.315 169 Q HN -0.064 nan 8.270 nan 0.000 0.454 170 P HA -0.105 nan 4.420 nan 0.000 0.268 170 P C -0.828 176.497 177.300 0.042 0.000 1.208 170 P CA 0.006 63.115 63.100 0.014 0.000 0.777 170 P CB 0.402 32.109 31.700 0.013 0.000 0.875 171 H N 3.897 122.956 119.070 -0.017 0.000 2.897 171 H HA 0.019 5.230 4.556 1.093 0.000 0.347 171 H C -1.509 173.852 175.328 0.056 0.000 1.068 171 H CA -1.215 54.852 56.048 0.032 0.000 1.426 171 H CB 0.416 30.194 29.762 0.026 0.000 1.410 171 H HN 0.250 nan 8.280 nan 0.000 0.597 172 P HA -0.210 nan 4.420 nan 0.000 0.217 172 P C 1.444 178.889 177.300 0.242 0.000 1.151 172 P CA 1.407 64.554 63.100 0.079 0.000 0.849 172 P CB -0.196 31.488 31.700 -0.027 0.000 0.787 173 F N -0.288 119.906 119.950 0.408 0.000 2.171 173 F HA -0.172 5.010 4.527 1.092 0.000 0.300 173 F C 1.919 177.719 175.800 0.001 0.000 1.090 173 F CA 1.265 59.346 58.000 0.134 0.000 1.293 173 F CB -0.375 38.644 39.000 0.032 0.000 1.013 173 F HN -0.228 nan 8.300 nan 0.000 0.486 174 I N -0.009 120.681 120.570 0.200 0.000 2.252 174 I HA -0.238 4.588 4.170 1.093 0.000 0.245 174 I C 2.312 178.412 176.117 -0.029 0.000 1.102 174 I CA 1.549 62.887 61.300 0.063 0.000 1.385 174 I CB -1.797 36.243 38.000 0.067 0.000 1.064 174 I HN 0.144 nan 8.210 nan 0.000 0.414 175 T N 0.624 115.172 114.554 -0.011 0.000 2.720 175 T HA -0.142 4.863 4.350 1.093 0.000 0.268 175 T C 2.182 176.822 174.700 -0.100 0.000 1.037 175 T CA 1.874 63.949 62.100 -0.041 0.000 1.144 175 T CB -0.128 68.725 68.868 -0.024 0.000 0.864 175 T HN 0.245 nan 8.240 nan 0.000 0.444 176 S N 0.663 116.265 115.700 -0.164 0.000 2.387 176 S HA 0.083 5.208 4.470 1.093 0.000 0.226 176 S C 1.998 176.387 174.600 -0.352 0.000 1.026 176 S CA 0.785 58.836 58.200 -0.249 0.000 0.972 176 S CB -0.301 62.722 63.200 -0.294 0.000 0.814 176 S HN 0.453 nan 8.310 nan 0.000 0.477 177 M N 1.323 120.655 119.600 -0.446 0.000 2.086 177 M HA -0.104 5.031 4.480 1.093 0.000 0.261 177 M C 1.871 178.044 176.300 -0.212 0.000 1.067 177 M CA 1.608 56.647 55.300 -0.435 0.000 1.116 177 M CB -0.355 32.018 32.600 -0.378 0.000 1.348 177 M HN 0.155 nan 8.290 nan 0.000 0.407 178 V N 0.680 120.520 119.914 -0.124 0.000 2.343 178 V HA -0.279 4.497 4.120 1.093 0.000 0.247 178 V C 2.492 178.559 176.094 -0.045 0.000 1.051 178 V CA 1.949 64.215 62.300 -0.056 0.000 1.036 178 V CB -0.925 30.880 31.823 -0.032 0.000 0.654 178 V HN 0.514 nan 8.190 nan 0.000 0.451 179 R N -0.471 119.990 120.500 -0.065 0.000 2.115 179 R HA -0.103 4.892 4.340 1.093 0.000 0.230 179 R C 2.363 178.677 176.300 0.024 0.000 1.111 179 R CA 1.376 57.461 56.100 -0.026 0.000 0.976 179 R CB -0.385 29.893 30.300 -0.037 0.000 0.870 179 R HN 0.554 nan 8.270 nan 0.000 0.445 180 A N 0.854 123.654 122.820 -0.034 0.000 1.873 180 A HA -0.102 4.874 4.320 1.093 0.000 0.215 180 A C 2.119 179.854 177.584 0.252 0.000 1.186 180 A CA 0.928 53.022 52.037 0.095 0.000 0.616 180 A CB -0.427 18.312 19.000 -0.436 0.000 0.823 180 A HN 0.198 nan 8.150 nan 0.000 0.442 181 L N -0.629 120.665 121.223 0.118 0.000 2.083 181 L HA -0.191 4.804 4.340 1.093 0.000 0.209 181 L C 2.370 179.300 176.870 0.100 0.000 1.083 181 L CA 1.759 56.691 54.840 0.152 0.000 0.752 181 L CB -0.550 41.555 42.059 0.076 0.000 0.899 181 L HN 0.459 nan 8.230 nan 0.000 0.433 182 D N -0.044 120.389 120.400 0.056 0.000 2.144 182 D HA -0.254 5.042 4.640 1.093 0.000 0.199 182 D C 2.041 178.344 176.300 0.005 0.000 0.984 182 D CA 1.129 55.143 54.000 0.023 0.000 0.834 182 D CB 0.206 41.010 40.800 0.007 0.000 0.955 182 D HN 0.221 nan 8.370 nan 0.000 0.465 183 E N 0.179 120.388 120.200 0.014 0.000 2.051 183 E HA -0.100 4.906 4.350 1.093 0.000 0.192 183 E C 1.890 178.379 176.600 -0.186 0.000 0.991 183 E CA 1.604 57.942 56.400 -0.103 0.000 0.799 183 E CB -0.655 28.978 29.700 -0.111 0.000 0.748 183 E HN 0.259 nan 8.360 nan 0.000 0.449 184 A N 0.845 123.638 122.820 -0.044 0.000 1.908 184 A HA -0.198 4.778 4.320 1.093 0.000 0.218 184 A C 2.406 180.051 177.584 0.101 0.000 1.181 184 A CA 1.985 54.044 52.037 0.038 0.000 0.627 184 A CB -0.744 18.410 19.000 0.257 0.000 0.818 184 A HN 0.503 nan 8.150 nan 0.000 0.445 185 M N -0.385 119.253 119.600 0.063 0.000 2.132 185 M HA -0.156 4.980 4.480 1.093 0.000 0.263 185 M C 1.445 177.747 176.300 0.003 0.000 1.065 185 M CA 1.844 57.173 55.300 0.049 0.000 1.122 185 M CB -0.316 32.301 32.600 0.028 0.000 1.365 185 M HN 0.393 nan 8.290 nan 0.000 0.411 186 N N 0.616 119.285 118.700 -0.052 0.000 2.309 186 N HA -0.166 5.229 4.740 1.093 0.000 0.182 186 N C 1.484 176.897 175.510 -0.162 0.000 1.018 186 N CA 1.046 54.041 53.050 -0.091 0.000 0.876 186 N CB -0.412 38.014 38.487 -0.101 0.000 0.972 186 N HN 0.467 nan 8.380 nan 0.000 0.434 187 K N 1.106 121.358 120.400 -0.246 0.000 2.365 187 K HA 0.063 5.039 4.320 1.093 0.000 0.199 187 K C 1.775 178.302 176.600 -0.122 0.000 1.045 187 K CA 0.208 56.252 56.287 -0.406 0.000 0.962 187 K CB 0.041 32.020 32.500 -0.869 0.000 0.759 187 K HN 0.095 nan 8.250 nan 0.000 0.469 188 L N 0.864 122.142 121.223 0.092 0.000 2.127 188 L HA -0.222 4.773 4.340 1.093 0.000 0.211 188 L C 2.086 179.008 176.870 0.087 0.000 1.089 188 L CA 1.322 56.274 54.840 0.187 0.000 0.757 188 L CB -0.349 41.780 42.059 0.115 0.000 0.899 188 L HN 0.338 nan 8.230 nan 0.000 0.434 189 Q N -0.571 119.237 119.800 0.012 0.000 2.360 189 Q HA 0.070 5.065 4.340 1.093 0.000 0.202 189 Q C 0.398 176.383 176.000 -0.025 0.000 0.915 189 Q CA 0.159 55.964 55.803 0.003 0.000 0.943 189 Q CB -0.083 28.644 28.738 -0.018 0.000 1.064 189 Q HN 0.244 nan 8.270 nan 0.000 0.511 190 R N 0.836 121.287 120.500 -0.082 0.000 2.288 190 R HA 0.384 5.379 4.340 1.093 0.000 0.330 190 R C 0.579 176.869 176.300 -0.018 0.000 1.069 190 R CA 0.423 56.459 56.100 -0.108 0.000 0.941 190 R CB 0.692 30.766 30.300 -0.377 0.000 0.998 190 R HN 0.371 nan 8.270 nan 0.000 0.452 191 A N 3.974 126.814 122.820 0.035 0.000 1.968 191 A HA -0.069 4.906 4.320 1.093 0.000 0.217 191 A C 0.467 178.089 177.584 0.063 0.000 1.169 191 A CA 0.942 53.008 52.037 0.049 0.000 0.638 191 A CB 0.176 19.203 19.000 0.046 0.000 0.812 191 A HN 0.639 nan 8.150 nan 0.000 0.446 192 N N -0.503 118.259 118.700 0.105 0.000 2.762 192 N HA 0.256 5.651 4.740 1.093 0.000 0.252 192 N C -2.639 172.990 175.510 0.197 0.000 1.269 192 N CA -1.070 52.053 53.050 0.122 0.000 0.799 192 N CB 1.261 39.816 38.487 0.113 0.000 1.173 192 N HN 0.040 nan 8.380 nan 0.000 0.516 193 P HA -0.039 nan 4.420 nan 0.000 0.225 193 P C 0.302 177.678 177.300 0.126 0.000 1.148 193 P CA 1.097 64.174 63.100 -0.038 0.000 0.779 193 P CB 0.431 32.046 31.700 -0.142 0.000 0.780 194 D N -1.317 119.160 120.400 0.128 0.000 2.342 194 D HA 0.002 5.297 4.640 1.093 0.000 0.221 194 D C 0.296 176.656 176.300 0.101 0.000 1.101 194 D CA 0.174 54.237 54.000 0.105 0.000 0.837 194 D CB -0.201 40.634 40.800 0.058 0.000 0.938 194 D HN 0.218 nan 8.370 nan 0.000 0.508 195 D N 1.414 121.897 120.400 0.137 0.000 2.424 195 D HA -0.006 5.289 4.640 1.093 0.000 0.244 195 D C -1.575 174.678 176.300 -0.078 0.000 1.134 195 D CA -1.525 52.466 54.000 -0.015 0.000 0.881 195 D CB 2.193 42.914 40.800 -0.131 0.000 1.191 195 D HN -0.119 nan 8.370 nan 0.000 0.445 196 P HA -0.111 nan 4.420 nan 0.000 0.220 196 P C 0.769 177.984 177.300 -0.141 0.000 1.144 196 P CA 1.083 64.138 63.100 -0.075 0.000 0.800 196 P CB 0.122 31.787 31.700 -0.059 0.000 0.772 197 A N -1.889 120.751 122.820 -0.301 0.000 2.178 197 A HA -0.167 4.808 4.320 1.093 0.000 0.218 197 A C 0.941 178.289 177.584 -0.393 0.000 1.157 197 A CA 1.237 53.030 52.037 -0.407 0.000 0.689 197 A CB -1.331 17.306 19.000 -0.605 0.000 0.787 197 A HN 0.211 nan 8.150 nan 0.000 0.465 198 Y N -0.462 119.816 120.300 -0.037 0.000 2.555 198 Y HA 0.154 5.360 4.550 1.093 0.000 0.259 198 Y C 1.111 176.986 175.900 -0.042 0.000 1.179 198 Y CA -1.032 57.037 58.100 -0.051 0.000 1.230 198 Y CB -0.081 38.333 38.460 -0.076 0.000 1.146 198 Y HN 0.237 nan 8.280 nan 0.000 0.526 199 D N 0.513 120.955 120.400 0.070 0.000 2.144 199 D HA -0.170 5.126 4.640 1.093 0.000 0.199 199 D C 2.006 178.335 176.300 0.049 0.000 0.984 199 D CA 1.287 55.318 54.000 0.050 0.000 0.834 199 D CB 0.156 40.969 40.800 0.021 0.000 0.955 199 D HN 0.294 nan 8.370 nan 0.000 0.465 200 E N 1.019 121.244 120.200 0.042 0.000 2.152 200 E HA -0.092 4.913 4.350 1.093 0.000 0.192 200 E C 1.606 178.236 176.600 0.051 0.000 0.983 200 E CA 0.839 57.262 56.400 0.038 0.000 0.818 200 E CB -0.194 29.521 29.700 0.025 0.000 0.758 200 E HN 0.167 nan 8.360 nan 0.000 0.467 201 N N 0.533 119.272 118.700 0.065 0.000 2.106 201 N HA -0.125 5.271 4.740 1.093 0.000 0.188 201 N C 1.629 177.166 175.510 0.045 0.000 1.029 201 N CA 1.256 54.331 53.050 0.042 0.000 0.848 201 N CB -0.143 38.357 38.487 0.022 0.000 1.007 201 N HN 0.213 nan 8.380 nan 0.000 0.423 202 K N 0.850 121.279 120.400 0.048 0.000 2.057 202 K HA -0.056 4.919 4.320 1.093 0.000 0.207 202 K C 2.169 178.847 176.600 0.129 0.000 1.049 202 K CA 0.645 56.979 56.287 0.079 0.000 0.931 202 K CB -0.033 32.503 32.500 0.060 0.000 0.714 202 K HN 0.035 nan 8.250 nan 0.000 0.440 203 R N 1.457 122.009 120.500 0.086 0.000 2.081 203 R HA -0.181 4.815 4.340 1.093 0.000 0.235 203 R C 2.236 178.579 176.300 0.072 0.000 1.131 203 R CA 1.789 57.931 56.100 0.069 0.000 0.960 203 R CB -0.184 30.142 30.300 0.044 0.000 0.856 203 R HN 0.178 nan 8.270 nan 0.000 0.436 204 Q N -0.370 119.476 119.800 0.077 0.000 2.119 204 Q HA -0.128 4.867 4.340 1.093 0.000 0.201 204 Q C 1.816 177.878 176.000 0.103 0.000 0.972 204 Q CA 1.502 57.345 55.803 0.065 0.000 0.847 204 Q CB -0.537 28.234 28.738 0.055 0.000 0.903 204 Q HN 0.287 nan 8.270 nan 0.000 0.433 205 F N 0.469 120.399 119.950 -0.033 0.000 2.102 205 F HA -0.187 4.995 4.527 1.092 0.000 0.298 205 F C 1.989 177.770 175.800 -0.030 0.000 1.105 205 F CA 1.593 59.570 58.000 -0.038 0.000 1.239 205 F CB -0.199 38.789 39.000 -0.019 0.000 0.991 205 F HN 0.137 nan 8.300 nan 0.000 0.474 206 Q N 0.337 120.182 119.800 0.076 0.000 2.124 206 Q HA -0.234 4.761 4.340 1.093 0.000 0.202 206 Q C 2.243 178.196 176.000 -0.079 0.000 0.977 206 Q CA 1.763 57.550 55.803 -0.028 0.000 0.850 206 Q CB -0.736 28.028 28.738 0.044 0.000 0.901 206 Q HN 0.659 nan 8.270 nan 0.000 0.429 207 E N 0.555 120.727 120.200 -0.047 0.000 2.077 207 E HA -0.186 4.820 4.350 1.093 0.000 0.193 207 E C 0.996 177.526 176.600 -0.116 0.000 0.989 207 E CA 1.145 57.510 56.400 -0.059 0.000 0.800 207 E CB 0.178 29.860 29.700 -0.031 0.000 0.746 207 E HN 0.230 nan 8.360 nan 0.000 0.452 208 D N 0.482 120.782 120.400 -0.166 0.000 2.144 208 D HA -0.102 5.193 4.640 1.093 0.000 0.200 208 D C 2.073 178.161 176.300 -0.353 0.000 0.978 208 D CA 0.797 54.646 54.000 -0.253 0.000 0.833 208 D CB -0.072 40.565 40.800 -0.272 0.000 0.961 208 D HN 0.345 nan 8.370 nan 0.000 0.470 209 I N 0.666 120.998 120.570 -0.397 0.000 2.315 209 I HA -0.238 4.587 4.170 1.093 0.000 0.248 209 I C 2.306 178.305 176.117 -0.196 0.000 1.117 209 I CA 0.804 61.884 61.300 -0.368 0.000 1.404 209 I CB -0.031 37.767 38.000 -0.336 0.000 1.071 209 I HN -0.115 nan 8.210 nan 0.000 0.419 210 K N 1.144 121.458 120.400 -0.144 0.000 2.057 210 K HA -0.098 4.877 4.320 1.093 0.000 0.206 210 K C 1.886 178.443 176.600 -0.071 0.000 1.050 210 K CA 1.336 57.575 56.287 -0.081 0.000 0.935 210 K CB -0.411 32.056 32.500 -0.056 0.000 0.715 210 K HN 0.066 nan 8.250 nan 0.000 0.439 211 V N 0.977 120.833 119.914 -0.097 0.000 2.343 211 V HA -0.270 4.505 4.120 1.093 0.000 0.247 211 V C 2.325 178.397 176.094 -0.036 0.000 1.051 211 V CA 2.112 64.374 62.300 -0.063 0.000 1.036 211 V CB -0.415 31.353 31.823 -0.091 0.000 0.654 211 V HN 0.372 nan 8.190 nan 0.000 0.451 212 M N -0.369 119.145 119.600 -0.143 0.000 2.159 212 M HA -0.157 4.978 4.480 1.093 0.000 0.263 212 M C 2.061 178.411 176.300 0.084 0.000 1.063 212 M CA 1.576 56.836 55.300 -0.066 0.000 1.110 212 M CB -0.598 31.817 32.600 -0.308 0.000 1.374 212 M HN 0.385 nan 8.290 nan 0.000 0.411 213 N N 0.381 119.083 118.700 0.003 0.000 2.331 213 N HA -0.118 5.277 4.740 1.093 0.000 0.180 213 N C 1.028 176.537 175.510 -0.002 0.000 1.019 213 N CA 1.082 54.135 53.050 0.006 0.000 0.881 213 N CB -0.141 38.337 38.487 -0.015 0.000 0.972 213 N HN 0.316 nan 8.380 nan 0.000 0.435 214 D N 0.971 121.375 120.400 0.006 0.000 2.144 214 D HA -0.097 5.198 4.640 1.093 0.000 0.200 214 D C 2.024 178.324 176.300 -0.000 0.000 0.978 214 D CA 0.304 54.306 54.000 0.002 0.000 0.833 214 D CB -0.092 40.715 40.800 0.011 0.000 0.961 214 D HN 0.167 nan 8.370 nan 0.000 0.470 215 L N 0.459 121.709 121.223 0.045 0.000 2.027 215 L HA -0.124 4.872 4.340 1.093 0.000 0.206 215 L C 2.177 178.948 176.870 -0.166 0.000 1.074 215 L CA 1.191 56.026 54.840 -0.007 0.000 0.745 215 L CB -0.355 41.815 42.059 0.184 0.000 0.898 215 L HN -0.154 nan 8.230 nan 0.000 0.433 216 V N 0.230 120.087 119.914 -0.094 0.000 2.392 216 V HA -0.323 4.452 4.120 1.093 0.000 0.249 216 V C 2.279 178.283 176.094 -0.150 0.000 1.059 216 V CA 1.991 64.199 62.300 -0.153 0.000 1.051 216 V CB -0.950 30.832 31.823 -0.069 0.000 0.658 216 V HN 0.493 nan 8.190 nan 0.000 0.455 217 D N 0.089 120.430 120.400 -0.098 0.000 2.123 217 D HA -0.171 5.125 4.640 1.093 0.000 0.196 217 D C 2.245 178.486 176.300 -0.099 0.000 0.992 217 D CA 1.327 55.280 54.000 -0.079 0.000 0.833 217 D CB -0.223 40.547 40.800 -0.049 0.000 0.954 217 D HN 0.453 nan 8.370 nan 0.000 0.455 218 K N 0.197 120.518 120.400 -0.133 0.000 2.057 218 K HA -0.045 4.931 4.320 1.093 0.000 0.207 218 K C 2.350 178.827 176.600 -0.204 0.000 1.049 218 K CA 0.577 56.784 56.287 -0.134 0.000 0.931 218 K CB -0.042 32.382 32.500 -0.125 0.000 0.714 218 K HN 0.163 nan 8.250 nan 0.000 0.440 219 I N 0.969 121.299 120.570 -0.399 0.000 2.226 219 I HA -0.283 4.543 4.170 1.093 0.000 0.245 219 I C 2.217 178.257 176.117 -0.129 0.000 1.100 219 I CA 1.276 62.343 61.300 -0.388 0.000 1.374 219 I CB -0.191 37.496 38.000 -0.522 0.000 1.057 219 I HN 0.129 nan 8.210 nan 0.000 0.413 220 I N 0.561 121.066 120.570 -0.108 0.000 2.252 220 I HA -0.260 4.566 4.170 1.093 0.000 0.245 220 I C 2.757 178.858 176.117 -0.025 0.000 1.102 220 I CA 1.252 62.527 61.300 -0.042 0.000 1.385 220 I CB -0.420 37.554 38.000 -0.042 0.000 1.064 220 I HN 0.173 nan 8.210 nan 0.000 0.414 221 A N 0.387 123.187 122.820 -0.034 0.000 1.898 221 A HA -0.217 4.759 4.320 1.093 0.000 0.216 221 A C 1.943 179.528 177.584 0.003 0.000 1.181 221 A CA 1.884 53.913 52.037 -0.014 0.000 0.620 221 A CB -0.520 18.470 19.000 -0.016 0.000 0.819 221 A HN 0.310 nan 8.150 nan 0.000 0.442 222 D N -0.827 119.583 120.400 0.016 0.000 2.178 222 D HA -0.122 5.173 4.640 1.093 0.000 0.201 222 D C 2.093 178.415 176.300 0.038 0.000 0.980 222 D CA 1.259 55.286 54.000 0.045 0.000 0.842 222 D CB -0.196 40.672 40.800 0.113 0.000 0.948 222 D HN 0.355 nan 8.370 nan 0.000 0.472 223 R N 1.526 122.047 120.500 0.034 0.000 2.075 223 R HA -0.006 4.990 4.340 1.093 0.000 0.232 223 R C 1.804 178.112 176.300 0.014 0.000 1.126 223 R CA 1.319 57.437 56.100 0.031 0.000 0.963 223 R CB -0.175 30.147 30.300 0.037 0.000 0.858 223 R HN 0.022 nan 8.270 nan 0.000 0.435 224 K N -0.403 120.002 120.400 0.008 0.000 2.057 224 K HA -0.023 4.953 4.320 1.093 0.000 0.207 224 K C 1.597 178.198 176.600 0.001 0.000 1.049 224 K CA 1.487 57.775 56.287 0.001 0.000 0.931 224 K CB -0.129 32.370 32.500 -0.002 0.000 0.714 224 K HN 0.247 nan 8.250 nan 0.000 0.440 225 A N 0.976 123.798 122.820 0.004 0.000 2.302 225 A HA 0.054 5.029 4.320 1.093 0.000 0.219 225 A C 0.915 178.500 177.584 0.002 0.000 1.243 225 A CA -0.012 52.026 52.037 0.002 0.000 0.856 225 A CB -0.052 18.950 19.000 0.003 0.000 0.893 225 A HN 0.173 nan 8.150 nan 0.000 0.491 230 S N 0.645 116.335 115.700 -0.016 0.000 2.638 230 S HA 0.874 6.000 4.470 1.093 0.000 0.302 230 S C -0.853 173.730 174.600 -0.029 0.000 1.096 230 S CA -0.351 57.842 58.200 -0.012 0.000 0.953 230 S CB 1.858 65.058 63.200 -0.000 0.000 1.107 230 S HN 0.866 nan 8.310 nan 0.000 0.503 231 D N 1.207 121.596 120.400 -0.019 0.000 2.846 231 D HA 0.307 5.603 4.640 1.093 0.000 0.279 231 D C -1.207 175.113 176.300 0.033 0.000 1.222 231 D CA -0.405 53.581 54.000 -0.024 0.000 0.769 231 D CB -0.015 40.764 40.800 -0.035 0.000 1.299 231 D HN 0.488 nan 8.370 nan 0.000 0.537 232 D N -0.265 120.158 120.400 0.038 0.000 2.666 232 D HA 0.156 5.452 4.640 1.093 0.000 0.252 232 D C 1.294 177.599 176.300 0.008 0.000 1.143 232 D CA -0.781 53.250 54.000 0.051 0.000 1.096 232 D CB 0.163 40.965 40.800 0.003 0.000 1.260 232 D HN 0.067 nan 8.370 nan 0.000 0.633 233 L N -0.480 120.620 121.223 -0.205 0.000 2.012 233 L HA -0.059 4.936 4.340 1.093 0.000 0.210 233 L C 2.004 178.703 176.870 -0.286 0.000 1.073 233 L CA 1.582 56.195 54.840 -0.378 0.000 0.748 233 L CB -1.010 40.630 42.059 -0.698 0.000 0.891 233 L HN 0.533 nan 8.230 nan 0.000 0.431 234 L N -1.092 119.925 121.223 -0.343 0.000 2.131 234 L HA -0.166 4.830 4.340 1.093 0.000 0.210 234 L C 2.303 179.149 176.870 -0.040 0.000 1.092 234 L CA 2.277 57.048 54.840 -0.115 0.000 0.759 234 L CB -1.022 41.038 42.059 0.002 0.000 0.903 234 L HN 0.341 nan 8.230 nan 0.000 0.435 235 T N -1.456 113.069 114.554 -0.049 0.000 2.708 235 T HA -0.216 4.790 4.350 1.093 0.000 0.266 235 T C 1.686 176.308 174.700 -0.129 0.000 1.037 235 T CA 1.964 64.014 62.100 -0.083 0.000 1.146 235 T CB -0.440 68.358 68.868 -0.118 0.000 0.865 235 T HN 0.495 nan 8.240 nan 0.000 0.435 236 H N 0.367 119.370 119.070 -0.111 0.000 2.389 236 H HA 0.176 5.388 4.556 1.093 0.000 0.299 236 H C 2.274 177.554 175.328 -0.080 0.000 1.081 236 H CA 1.131 57.117 56.048 -0.103 0.000 1.345 236 H CB -0.272 29.409 29.762 -0.135 0.000 1.393 236 H HN 0.263 nan 8.280 nan 0.000 0.520 237 M N -0.304 119.314 119.600 0.029 0.000 2.117 237 M HA -0.129 5.006 4.480 1.093 0.000 0.262 237 M C 1.775 178.087 176.300 0.019 0.000 1.065 237 M CA 1.452 56.766 55.300 0.023 0.000 1.114 237 M CB -0.116 32.507 32.600 0.038 0.000 1.361 237 M HN 0.224 nan 8.290 nan 0.000 0.408 238 L N -0.482 120.743 121.223 0.003 0.000 2.179 238 L HA -0.133 4.863 4.340 1.093 0.000 0.208 238 L C 1.688 178.543 176.870 -0.024 0.000 1.096 238 L CA 0.789 55.626 54.840 -0.005 0.000 0.779 238 L CB -0.484 41.569 42.059 -0.009 0.000 0.922 238 L HN 0.408 nan 8.230 nan 0.000 0.443 239 N N -0.670 117.998 118.700 -0.053 0.000 2.257 239 N HA 0.075 5.470 4.740 1.093 0.000 0.200 239 N C 0.961 176.428 175.510 -0.072 0.000 1.163 239 N CA 0.319 53.327 53.050 -0.069 0.000 0.891 239 N CB 0.567 38.992 38.487 -0.103 0.000 1.067 239 N HN 0.140 nan 8.380 nan 0.000 0.497 240 G N 1.363 110.122 108.800 -0.069 0.000 2.432 240 G HA2 0.182 4.797 3.960 1.093 0.000 0.239 240 G HA3 0.182 4.797 3.960 1.093 0.000 0.239 240 G C -0.242 174.650 174.900 -0.012 0.000 1.291 240 G CA 0.037 45.114 45.100 -0.038 0.000 0.863 240 G HN 0.050 nan 8.290 nan 0.000 0.560 241 K N 1.058 121.452 120.400 -0.010 0.000 2.221 241 K HA 0.190 5.166 4.320 1.093 0.000 0.258 241 K C -0.868 175.732 176.600 0.000 0.000 0.944 241 K CA -0.826 55.458 56.287 -0.004 0.000 0.823 241 K CB 2.049 34.545 32.500 -0.007 0.000 1.113 241 K HN 0.553 nan 8.250 nan 0.000 0.431 242 D N 4.099 124.500 120.400 0.002 0.000 2.401 242 D HA 0.020 5.316 4.640 1.093 0.000 0.254 242 D C -1.377 174.925 176.300 0.003 0.000 1.192 242 D CA -1.971 52.028 54.000 -0.001 0.000 0.885 242 D CB 1.038 41.838 40.800 0.001 0.000 1.147 242 D HN 0.201 nan 8.370 nan 0.000 0.478 243 P HA -0.150 nan 4.420 nan 0.000 0.220 243 P C 0.707 178.014 177.300 0.012 0.000 1.148 243 P CA 1.060 64.164 63.100 0.007 0.000 0.803 243 P CB 0.414 32.117 31.700 0.007 0.000 0.782 244 E N -0.122 120.087 120.200 0.015 0.000 2.028 244 E HA -0.100 4.906 4.350 1.093 0.000 0.190 244 E C 2.077 178.690 176.600 0.021 0.000 0.984 244 E CA 2.038 58.451 56.400 0.022 0.000 0.800 244 E CB -0.516 29.201 29.700 0.028 0.000 0.758 244 E HN 0.370 nan 8.360 nan 0.000 0.448 245 T N -3.304 111.262 114.554 0.020 0.000 3.051 245 T HA 0.224 5.230 4.350 1.093 0.000 0.255 245 T C 1.616 176.326 174.700 0.017 0.000 1.085 245 T CA 0.584 62.697 62.100 0.021 0.000 1.109 245 T CB 0.613 69.497 68.868 0.026 0.000 0.921 245 T HN 0.332 nan 8.240 nan 0.000 0.488 246 G N 1.271 110.078 108.800 0.012 0.000 2.179 246 G HA2 -0.227 4.389 3.960 1.093 0.000 0.260 246 G HA3 -0.227 4.389 3.960 1.093 0.000 0.260 246 G C -0.251 174.653 174.900 0.008 0.000 0.977 246 G CA 0.214 45.319 45.100 0.008 0.000 0.641 246 G HN 0.681 nan 8.290 nan 0.000 0.533 247 E N 1.356 121.563 120.200 0.012 0.000 2.242 247 E HA 0.546 5.552 4.350 1.093 0.000 0.275 247 E C -2.289 174.318 176.600 0.013 0.000 1.002 247 E CA -1.907 54.501 56.400 0.014 0.000 0.841 247 E CB 2.214 31.927 29.700 0.022 0.000 1.109 247 E HN 0.259 nan 8.360 nan 0.000 0.394 248 P HA 0.227 nan 4.420 nan 0.000 0.285 248 P C -0.552 176.762 177.300 0.023 0.000 1.285 248 P CA -0.614 62.493 63.100 0.012 0.000 0.854 248 P CB 1.063 32.765 31.700 0.004 0.000 1.180 249 L N 0.973 122.214 121.223 0.030 0.000 2.467 249 L HA 0.157 5.153 4.340 1.093 0.000 0.270 249 L C 1.111 178.006 176.870 0.042 0.000 1.205 249 L CA -0.131 54.737 54.840 0.046 0.000 0.828 249 L CB -0.188 41.906 42.059 0.059 0.000 1.101 249 L HN 0.481 nan 8.230 nan 0.000 0.479 250 D N -0.496 119.935 120.400 0.051 0.000 2.388 250 D HA 0.064 5.359 4.640 1.093 0.000 0.254 250 D C 0.332 176.652 176.300 0.033 0.000 1.111 250 D CA -0.605 53.419 54.000 0.040 0.000 0.993 250 D CB 0.657 41.484 40.800 0.044 0.000 1.118 250 D HN 0.348 nan 8.370 nan 0.000 0.502 251 D N -0.331 120.078 120.400 0.015 0.000 2.158 251 D HA -0.206 5.089 4.640 1.093 0.000 0.197 251 D C 1.469 177.751 176.300 -0.030 0.000 0.995 251 D CA 1.262 55.260 54.000 -0.004 0.000 0.846 251 D CB -0.064 40.728 40.800 -0.012 0.000 0.941 251 D HN 0.746 nan 8.370 nan 0.000 0.456 252 E N 0.351 120.532 120.200 -0.031 0.000 2.047 252 E HA -0.173 4.832 4.350 1.093 0.000 0.191 252 E C 1.938 178.476 176.600 -0.103 0.000 0.987 252 E CA 0.704 57.039 56.400 -0.108 0.000 0.799 252 E CB 0.016 29.697 29.700 -0.031 0.000 0.752 252 E HN 0.155 nan 8.360 nan 0.000 0.449 253 N N 0.561 119.306 118.700 0.076 0.000 2.188 253 N HA -0.132 5.264 4.740 1.093 0.000 0.184 253 N C 2.078 177.687 175.510 0.165 0.000 1.018 253 N CA 0.797 53.971 53.050 0.206 0.000 0.858 253 N CB -0.039 38.566 38.487 0.196 0.000 0.989 253 N HN 0.226 nan 8.380 nan 0.000 0.426 254 I N 1.197 121.821 120.570 0.089 0.000 2.208 254 I HA -0.265 4.560 4.170 1.093 0.000 0.245 254 I C 2.506 178.674 176.117 0.085 0.000 1.097 254 I CA 1.060 62.416 61.300 0.093 0.000 1.363 254 I CB -0.197 37.837 38.000 0.055 0.000 1.051 254 I HN 0.132 nan 8.210 nan 0.000 0.413 255 R N -0.309 120.183 120.500 -0.013 0.000 2.091 255 R HA -0.198 4.797 4.340 1.093 0.000 0.238 255 R C 2.359 178.683 176.300 0.041 0.000 1.136 255 R CA 1.574 57.641 56.100 -0.055 0.000 0.959 255 R CB -0.502 29.684 30.300 -0.189 0.000 0.856 255 R HN 0.302 nan 8.270 nan 0.000 0.437 256 Y N 1.275 121.647 120.300 0.120 0.000 2.224 256 Y HA -0.176 5.029 4.550 1.092 0.000 0.289 256 Y C 2.608 178.625 175.900 0.195 0.000 1.146 256 Y CA 0.922 59.107 58.100 0.142 0.000 1.182 256 Y CB -0.364 38.170 38.460 0.125 0.000 0.983 256 Y HN 0.030 nan 8.280 nan 0.000 0.524 257 Q N -0.052 119.979 119.800 0.385 0.000 2.079 257 Q HA -0.119 4.877 4.340 1.093 0.000 0.200 257 Q C 2.479 178.782 176.000 0.505 0.000 0.974 257 Q CA 1.318 57.401 55.803 0.467 0.000 0.840 257 Q CB -0.577 28.406 28.738 0.408 0.000 0.898 257 Q HN 0.539 nan 8.270 nan 0.000 0.430 258 I N 0.566 121.324 120.570 0.314 0.000 2.163 258 I HA -0.287 4.538 4.170 1.093 0.000 0.243 258 I C 2.336 178.540 176.117 0.145 0.000 1.085 258 I CA 1.117 62.518 61.300 0.170 0.000 1.347 258 I CB -0.393 37.580 38.000 -0.045 0.000 1.044 258 I HN 0.107 nan 8.210 nan 0.000 0.408 259 I N 0.347 121.037 120.570 0.200 0.000 2.208 259 I HA -0.291 4.535 4.170 1.093 0.000 0.245 259 I C 2.590 178.882 176.117 0.290 0.000 1.097 259 I CA 1.611 63.070 61.300 0.265 0.000 1.363 259 I CB -0.656 37.534 38.000 0.315 0.000 1.051 259 I HN 0.260 nan 8.210 nan 0.000 0.413 260 T N 0.797 115.523 114.554 0.286 0.000 2.652 260 T HA -0.182 4.823 4.350 1.093 0.000 0.267 260 T C 1.646 176.409 174.700 0.104 0.000 1.039 260 T CA 1.701 63.903 62.100 0.170 0.000 1.153 260 T CB -0.406 68.547 68.868 0.142 0.000 0.863 260 T HN 0.151 nan 8.240 nan 0.000 0.428 261 F N 0.795 120.880 119.950 0.224 0.000 2.259 261 F HA 0.148 5.330 4.527 1.092 0.000 0.298 261 F C 2.082 178.013 175.800 0.217 0.000 1.088 261 F CA 0.558 58.704 58.000 0.243 0.000 1.358 261 F CB -0.471 38.743 39.000 0.357 0.000 1.040 261 F HN 0.077 nan 8.300 nan 0.000 0.505 262 L N -0.633 120.769 121.223 0.297 0.000 2.141 262 L HA -0.199 4.796 4.340 1.093 0.000 0.209 262 L C 2.136 179.186 176.870 0.301 0.000 1.094 262 L CA 1.160 56.092 54.840 0.153 0.000 0.763 262 L CB -0.460 41.512 42.059 -0.145 0.000 0.908 262 L HN 0.169 nan 8.230 nan 0.000 0.437 263 I N -0.591 120.152 120.570 0.289 0.000 2.260 263 I HA -0.125 4.701 4.170 1.093 0.000 0.237 263 I C 2.733 178.867 176.117 0.028 0.000 1.075 263 I CA 0.920 62.354 61.300 0.224 0.000 1.376 263 I CB -0.474 37.629 38.000 0.172 0.000 1.107 263 I HN 0.078 nan 8.210 nan 0.000 0.420 264 A N 0.961 123.761 122.820 -0.034 0.000 2.019 264 A HA -0.118 4.858 4.320 1.093 0.000 0.219 264 A C 2.228 179.823 177.584 0.019 0.000 1.164 264 A CA 1.807 53.802 52.037 -0.070 0.000 0.644 264 A CB -1.342 17.621 19.000 -0.061 0.000 0.805 264 A HN 0.520 nan 8.150 nan 0.000 0.449 265 G N -1.677 107.176 108.800 0.088 0.000 2.848 265 G HA2 0.124 4.740 3.960 1.093 0.000 0.208 265 G HA3 0.124 4.740 3.960 1.093 0.000 0.208 265 G C 0.878 175.914 174.900 0.226 0.000 1.152 265 G CA 1.373 46.564 45.100 0.152 0.000 0.789 265 G HN 0.970 nan 8.290 nan 0.000 0.531 266 H N -2.983 116.154 119.070 0.111 0.000 3.049 266 H HA 0.169 5.380 4.556 1.092 0.000 0.212 266 H C 1.750 177.133 175.328 0.092 0.000 0.894 266 H CA 0.708 56.822 56.048 0.110 0.000 0.968 266 H CB -0.104 29.688 29.762 0.050 0.000 1.271 266 H HN 0.122 nan 8.280 nan 0.000 0.531 267 E N 1.989 121.598 120.200 -0.985 0.000 2.038 267 E HA -0.158 4.847 4.350 1.093 0.000 0.195 267 E C 2.050 178.540 176.600 -0.183 0.000 1.000 267 E CA 3.113 59.117 56.400 -0.659 0.000 0.803 267 E CB -0.569 28.845 29.700 -0.478 0.000 0.750 267 E HN 0.633 nan 8.360 nan 0.000 0.448 268 T N -2.849 111.656 114.554 -0.081 0.000 2.962 268 T HA -0.055 4.950 4.350 1.093 0.000 0.270 268 T C 1.895 176.660 174.700 0.108 0.000 1.088 268 T CA 1.439 63.563 62.100 0.040 0.000 1.127 268 T CB -0.642 68.265 68.868 0.066 0.000 0.883 268 T HN 0.090 nan 8.240 nan 0.000 0.493 269 T N 1.663 116.289 114.554 0.120 0.000 2.942 269 T HA -0.004 5.001 4.350 1.093 0.000 0.265 269 T C 2.263 177.061 174.700 0.163 0.000 1.062 269 T CA 1.162 63.372 62.100 0.183 0.000 1.139 269 T CB -0.435 68.572 68.868 0.233 0.000 0.883 269 T HN 0.514 nan 8.240 nan 0.000 0.468 270 S N 0.874 116.648 115.700 0.124 0.000 2.368 270 S HA -0.037 5.089 4.470 1.093 0.000 0.225 270 S C 2.397 177.056 174.600 0.099 0.000 1.030 270 S CA 1.664 59.935 58.200 0.117 0.000 0.999 270 S CB -0.844 62.419 63.200 0.105 0.000 0.844 270 S HN 0.559 nan 8.310 nan 0.000 0.459 271 G N 1.848 110.706 108.800 0.097 0.000 2.421 271 G HA2 -0.164 4.452 3.960 1.093 0.000 0.216 271 G HA3 -0.164 4.452 3.960 1.093 0.000 0.216 271 G C 1.392 176.459 174.900 0.277 0.000 1.171 271 G CA 1.148 46.325 45.100 0.129 0.000 0.775 271 G HN 0.520 nan 8.290 nan 0.000 0.543 272 L N 0.581 121.976 121.223 0.287 0.000 1.989 272 L HA 0.021 5.017 4.340 1.093 0.000 0.211 272 L C 2.717 179.766 176.870 0.299 0.000 1.071 272 L CA 1.556 56.592 54.840 0.326 0.000 0.749 272 L CB -0.705 41.504 42.059 0.250 0.000 0.890 272 L HN 0.226 nan 8.230 nan 0.000 0.431 273 L N -1.031 120.325 121.223 0.222 0.000 2.046 273 L HA -0.214 4.782 4.340 1.093 0.000 0.208 273 L C 2.493 179.477 176.870 0.191 0.000 1.077 273 L CA 1.421 56.378 54.840 0.195 0.000 0.747 273 L CB -0.634 41.523 42.059 0.163 0.000 0.896 273 L HN 0.280 nan 8.230 nan 0.000 0.432 274 S N -0.483 115.303 115.700 0.143 0.000 2.356 274 S HA -0.146 4.980 4.470 1.093 0.000 0.223 274 S C 1.775 176.411 174.600 0.060 0.000 1.032 274 S CA 1.364 59.618 58.200 0.090 0.000 1.005 274 S CB -0.363 62.786 63.200 -0.084 0.000 0.867 274 S HN 0.220 nan 8.310 nan 0.000 0.449 275 F N 1.866 121.872 119.950 0.095 0.000 2.186 275 F HA 0.002 5.179 4.527 1.084 0.000 0.299 275 F C 2.523 178.433 175.800 0.184 0.000 1.090 275 F CA 0.563 58.599 58.000 0.060 0.000 1.307 275 F CB -0.936 38.187 39.000 0.204 0.000 1.019 275 F HN 0.166 nan 8.300 nan 0.000 0.489 276 A N -0.219 122.855 122.820 0.424 0.000 1.877 276 A HA -0.177 4.798 4.320 1.093 0.000 0.216 276 A C 2.129 179.832 177.584 0.197 0.000 1.186 276 A CA 1.603 53.844 52.037 0.340 0.000 0.620 276 A CB -1.130 18.044 19.000 0.291 0.000 0.822 276 A HN 0.324 nan 8.150 nan 0.000 0.443 277 L N -1.535 119.797 121.223 0.182 0.000 2.083 277 L HA -0.130 4.865 4.340 1.093 0.000 0.209 277 L C 2.300 179.258 176.870 0.146 0.000 1.083 277 L CA 2.292 57.207 54.840 0.125 0.000 0.752 277 L CB -0.917 41.209 42.059 0.112 0.000 0.899 277 L HN 0.558 nan 8.230 nan 0.000 0.433 278 Y N -0.762 119.483 120.300 -0.092 0.000 2.097 278 Y HA -0.311 4.897 4.550 1.096 0.000 0.282 278 Y C 2.137 177.797 175.900 -0.400 0.000 1.152 278 Y CA 2.010 59.738 58.100 -0.621 0.000 1.136 278 Y CB -0.620 37.206 38.460 -1.057 0.000 0.975 278 Y HN 0.183 nan 8.280 nan 0.000 0.498 279 F N -0.054 119.669 119.950 -0.377 0.000 2.234 279 F HA -0.174 5.003 4.527 1.082 0.000 0.299 279 F C 2.238 177.679 175.800 -0.598 0.000 1.087 279 F CA 1.230 58.778 58.000 -0.752 0.000 1.340 279 F CB -0.804 37.302 39.000 -1.489 0.000 1.031 279 F HN 0.085 nan 8.300 nan 0.000 0.500 280 L N -0.222 120.907 121.223 -0.156 0.000 2.017 280 L HA -0.184 4.812 4.340 1.093 0.000 0.208 280 L C 2.538 179.403 176.870 -0.008 0.000 1.073 280 L CA 1.429 56.271 54.840 0.004 0.000 0.745 280 L CB -0.912 41.196 42.059 0.081 0.000 0.894 280 L HN 0.137 nan 8.230 nan 0.000 0.432 281 V N -3.460 116.424 119.914 -0.050 0.000 2.759 281 V HA -0.125 4.651 4.120 1.093 0.000 0.256 281 V C 2.126 178.169 176.094 -0.086 0.000 1.080 281 V CA 1.237 63.532 62.300 -0.008 0.000 1.101 281 V CB -0.617 31.255 31.823 0.081 0.000 0.698 281 V HN 0.307 nan 8.190 nan 0.000 0.477 282 K N 1.083 121.345 120.400 -0.229 0.000 2.459 282 K HA 0.195 5.170 4.320 1.093 0.000 0.193 282 K C 0.279 176.839 176.600 -0.067 0.000 1.030 282 K CA 0.248 56.408 56.287 -0.211 0.000 1.026 282 K CB -0.174 32.070 32.500 -0.427 0.000 0.809 282 K HN 0.578 nan 8.250 nan 0.000 0.504 283 N N 1.056 119.748 118.700 -0.014 0.000 2.790 283 N HA 0.142 5.537 4.740 1.093 0.000 0.256 283 N C -2.416 173.132 175.510 0.064 0.000 1.409 283 N CA -1.171 51.921 53.050 0.069 0.000 0.799 283 N CB 1.787 40.396 38.487 0.203 0.000 1.170 283 N HN -0.201 nan 8.380 nan 0.000 0.507 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 0.911 178.224 177.300 0.023 0.000 1.154 284 P CA 1.633 64.707 63.100 -0.044 0.000 0.872 284 P CB 0.211 31.812 31.700 -0.164 0.000 0.790 285 H N -1.928 117.202 119.070 0.101 0.000 2.423 285 H HA -0.049 5.154 4.556 1.079 0.000 0.297 285 H C 1.770 177.168 175.328 0.117 0.000 1.075 285 H CA 0.542 56.645 56.048 0.091 0.000 1.342 285 H CB -0.334 29.476 29.762 0.081 0.000 1.395 285 H HN -0.052 nan 8.280 nan 0.000 0.530 286 V N 0.725 120.818 119.914 0.298 0.000 2.379 286 V HA -0.187 4.589 4.120 1.093 0.000 0.245 286 V C 2.295 178.579 176.094 0.318 0.000 1.044 286 V CA 1.153 63.662 62.300 0.349 0.000 1.036 286 V CB -0.387 31.708 31.823 0.453 0.000 0.664 286 V HN 0.280 nan 8.190 nan 0.000 0.453 287 L N 0.397 121.769 121.223 0.248 0.000 2.046 287 L HA -0.212 4.784 4.340 1.093 0.000 0.208 287 L C 2.439 179.420 176.870 0.185 0.000 1.077 287 L CA 2.307 57.279 54.840 0.220 0.000 0.747 287 L CB -0.899 41.267 42.059 0.178 0.000 0.896 287 L HN 0.415 nan 8.230 nan 0.000 0.432 288 Q N -0.593 119.298 119.800 0.153 0.000 2.084 288 Q HA -0.243 4.752 4.340 1.093 0.000 0.202 288 Q C 2.201 178.232 176.000 0.051 0.000 0.978 288 Q CA 1.989 57.858 55.803 0.109 0.000 0.844 288 Q CB -0.046 28.764 28.738 0.120 0.000 0.898 288 Q HN 0.541 nan 8.270 nan 0.000 0.426 289 K N -0.282 120.117 120.400 -0.001 0.000 2.057 289 K HA -0.115 4.861 4.320 1.093 0.000 0.207 289 K C 2.094 178.589 176.600 -0.175 0.000 1.049 289 K CA 1.087 57.247 56.287 -0.212 0.000 0.931 289 K CB -0.171 32.001 32.500 -0.546 0.000 0.714 289 K HN 0.259 nan 8.250 nan 0.000 0.440 290 A N 1.521 124.383 122.820 0.069 0.000 1.898 290 A HA -0.084 4.892 4.320 1.093 0.000 0.216 290 A C 2.363 180.046 177.584 0.166 0.000 1.181 290 A CA 1.756 53.947 52.037 0.258 0.000 0.620 290 A CB -0.590 18.643 19.000 0.388 0.000 0.819 290 A HN 0.329 nan 8.150 nan 0.000 0.442 291 A N -0.564 122.342 122.820 0.144 0.000 1.930 291 A HA -0.150 4.826 4.320 1.093 0.000 0.217 291 A C 2.060 179.687 177.584 0.071 0.000 1.175 291 A CA 1.745 53.859 52.037 0.128 0.000 0.627 291 A CB -0.404 18.679 19.000 0.138 0.000 0.815 291 A HN 0.513 nan 8.150 nan 0.000 0.443 292 E N 0.337 120.560 120.200 0.038 0.000 2.077 292 E HA -0.232 4.774 4.350 1.093 0.000 0.193 292 E C 1.940 178.547 176.600 0.012 0.000 0.989 292 E CA 1.608 58.014 56.400 0.009 0.000 0.800 292 E CB -0.263 29.424 29.700 -0.022 0.000 0.746 292 E HN 0.778 nan 8.360 nan 0.000 0.452 293 E N -0.074 120.139 120.200 0.021 0.000 2.047 293 E HA -0.158 4.848 4.350 1.093 0.000 0.191 293 E C 2.013 178.647 176.600 0.056 0.000 0.987 293 E CA 1.081 57.507 56.400 0.044 0.000 0.799 293 E CB -0.153 29.600 29.700 0.090 0.000 0.752 293 E HN 0.253 nan 8.360 nan 0.000 0.449 294 A N 1.301 124.166 122.820 0.074 0.000 1.908 294 A HA -0.166 4.810 4.320 1.093 0.000 0.218 294 A C 2.403 180.002 177.584 0.025 0.000 1.181 294 A CA 2.066 54.142 52.037 0.064 0.000 0.627 294 A CB -0.844 18.211 19.000 0.093 0.000 0.818 294 A HN 0.435 nan 8.150 nan 0.000 0.445 295 A N -0.442 122.386 122.820 0.013 0.000 1.930 295 A HA -0.130 4.846 4.320 1.093 0.000 0.217 295 A C 2.244 179.822 177.584 -0.010 0.000 1.175 295 A CA 1.752 53.779 52.037 -0.017 0.000 0.627 295 A CB -0.434 18.556 19.000 -0.017 0.000 0.815 295 A HN 0.593 nan 8.150 nan 0.000 0.443 296 R N -0.641 119.861 120.500 0.003 0.000 2.090 296 R HA -0.027 4.969 4.340 1.093 0.000 0.228 296 R C 1.715 178.021 176.300 0.010 0.000 1.110 296 R CA 1.645 57.747 56.100 0.005 0.000 0.973 296 R CB -0.240 30.064 30.300 0.007 0.000 0.869 296 R HN 0.266 nan 8.270 nan 0.000 0.440 297 V N 1.159 121.084 119.914 0.019 0.000 2.446 297 V HA -0.034 4.742 4.120 1.093 0.000 0.244 297 V C 1.302 177.409 176.094 0.021 0.000 1.039 297 V CA 0.919 63.233 62.300 0.023 0.000 1.045 297 V CB -0.081 31.763 31.823 0.034 0.000 0.681 297 V HN 0.241 nan 8.190 nan 0.000 0.459 298 L N 2.181 123.415 121.223 0.019 0.000 2.423 298 L HA 0.119 5.114 4.340 1.093 0.000 0.249 298 L C 1.278 178.152 176.870 0.005 0.000 1.276 298 L CA -0.134 54.718 54.840 0.020 0.000 1.199 298 L CB 0.329 42.402 42.059 0.023 0.000 1.407 298 L HN 0.293 nan 8.230 nan 0.000 0.410 299 V N -3.712 116.209 119.914 0.011 0.000 3.461 299 V HA 0.092 4.868 4.120 1.093 0.000 0.267 299 V C 0.690 176.791 176.094 0.011 0.000 1.186 299 V CA 0.443 62.746 62.300 0.005 0.000 1.154 299 V CB -0.434 31.393 31.823 0.007 0.000 0.802 299 V HN 0.419 nan 8.190 nan 0.000 0.474 300 D N 0.717 121.132 120.400 0.025 0.000 2.385 300 D HA 0.372 5.668 4.640 1.093 0.000 0.254 300 D C -1.812 174.515 176.300 0.046 0.000 1.053 300 D CA -1.889 52.132 54.000 0.034 0.000 0.992 300 D CB 1.514 42.339 40.800 0.042 0.000 1.145 300 D HN -0.030 nan 8.370 nan 0.000 0.523 301 P HA -0.112 nan 4.420 nan 0.000 0.217 301 P C 0.086 177.435 177.300 0.081 0.000 1.148 301 P CA 1.181 64.317 63.100 0.060 0.000 0.828 301 P CB 0.301 32.026 31.700 0.042 0.000 0.783 302 V N -7.426 112.535 119.914 0.078 0.000 3.049 302 V HA 0.640 5.416 4.120 1.093 0.000 0.309 302 V C -3.080 173.081 176.094 0.112 0.000 1.148 302 V CA -3.098 59.257 62.300 0.092 0.000 0.990 302 V CB 1.619 33.486 31.823 0.074 0.000 1.039 302 V HN -0.322 nan 8.190 nan 0.000 0.430 303 P HA 0.386 nan 4.420 nan 0.000 0.275 303 P C -0.196 177.261 177.300 0.261 0.000 1.227 303 P CA 0.102 63.301 63.100 0.164 0.000 0.781 303 P CB 0.886 32.679 31.700 0.155 0.000 0.906 304 S N 1.896 117.676 115.700 0.134 0.000 2.693 304 S HA 0.218 5.344 4.470 1.093 0.000 0.276 304 S C 0.885 175.366 174.600 -0.199 0.000 1.192 304 S CA -0.356 57.855 58.200 0.019 0.000 0.994 304 S CB 0.280 63.490 63.200 0.017 0.000 1.012 304 S HN 0.465 nan 8.310 nan 0.000 0.550 305 Y N 1.511 121.409 120.300 -0.670 0.000 2.128 305 Y HA -0.104 5.106 4.550 1.101 0.000 0.284 305 Y C 2.265 178.113 175.900 -0.088 0.000 1.154 305 Y CA 2.021 59.805 58.100 -0.525 0.000 1.149 305 Y CB -0.332 37.881 38.460 -0.412 0.000 0.976 305 Y HN 0.730 nan 8.280 nan 0.000 0.505 306 K N -0.170 120.283 120.400 0.088 0.000 2.063 306 K HA -0.258 4.717 4.320 1.093 0.000 0.208 306 K C 2.128 178.727 176.600 -0.002 0.000 1.048 306 K CA 1.996 58.319 56.287 0.060 0.000 0.928 306 K CB -0.258 32.287 32.500 0.075 0.000 0.713 306 K HN 0.505 nan 8.250 nan 0.000 0.442 307 Q N 0.306 120.106 119.800 0.001 0.000 2.084 307 Q HA -0.136 4.859 4.340 1.093 0.000 0.202 307 Q C 2.145 178.138 176.000 -0.011 0.000 0.978 307 Q CA 1.321 57.130 55.803 0.009 0.000 0.844 307 Q CB -0.028 28.728 28.738 0.029 0.000 0.898 307 Q HN 0.096 nan 8.270 nan 0.000 0.426 308 V N 1.219 121.107 119.914 -0.044 0.000 2.407 308 V HA -0.238 4.538 4.120 1.093 0.000 0.248 308 V C 2.007 178.041 176.094 -0.100 0.000 1.055 308 V CA 1.474 63.714 62.300 -0.100 0.000 1.049 308 V CB -0.404 31.273 31.823 -0.244 0.000 0.662 308 V HN 0.256 nan 8.190 nan 0.000 0.455 309 K N 0.066 120.398 120.400 -0.113 0.000 2.280 309 K HA -0.184 4.792 4.320 1.093 0.000 0.202 309 K C 2.002 178.596 176.600 -0.010 0.000 1.047 309 K CA 1.122 57.369 56.287 -0.066 0.000 0.942 309 K CB -0.231 32.224 32.500 -0.074 0.000 0.739 309 K HN 0.600 nan 8.250 nan 0.000 0.457 310 Q N 0.479 120.278 119.800 -0.001 0.000 2.392 310 Q HA 0.074 5.069 4.340 1.093 0.000 0.203 310 Q C 0.181 176.204 176.000 0.038 0.000 0.917 310 Q CA -0.020 55.796 55.803 0.023 0.000 0.939 310 Q CB 0.291 29.043 28.738 0.024 0.000 1.063 310 Q HN 0.179 nan 8.270 nan 0.000 0.516 311 L N 2.128 123.371 121.223 0.032 0.000 2.437 311 L HA 0.100 5.095 4.340 1.093 0.000 0.243 311 L C 1.400 178.315 176.870 0.075 0.000 1.346 311 L CA -0.088 54.787 54.840 0.059 0.000 1.233 311 L CB -0.042 42.046 42.059 0.048 0.000 1.436 311 L HN 0.168 nan 8.230 nan 0.000 0.416 312 K N 0.825 121.278 120.400 0.088 0.000 2.032 312 K HA -0.258 4.718 4.320 1.093 0.000 0.209 312 K C 1.904 178.565 176.600 0.102 0.000 1.048 312 K CA 1.806 58.147 56.287 0.090 0.000 0.927 312 K CB -0.072 32.487 32.500 0.097 0.000 0.712 312 K HN 0.386 nan 8.250 nan 0.000 0.441 313 Y N 1.044 121.374 120.300 0.050 0.000 2.181 313 Y HA -0.204 4.446 4.550 0.167 0.000 0.288 313 Y C 1.983 177.927 175.900 0.072 0.000 1.146 313 Y CA 1.275 59.411 58.100 0.060 0.000 1.164 313 Y CB -0.106 38.392 38.460 0.064 0.000 0.982 313 Y HN -0.140 nan 8.280 nan 0.000 0.515 314 V N -0.381 119.633 119.914 0.166 0.000 2.392 314 V HA -0.307 4.469 4.120 1.093 0.000 0.249 314 V C 2.558 178.670 176.094 0.030 0.000 1.059 314 V CA 1.949 64.319 62.300 0.117 0.000 1.051 314 V CB -1.521 30.378 31.823 0.127 0.000 0.658 314 V HN 0.614 nan 8.190 nan 0.000 0.455 315 G N -0.786 108.022 108.800 0.014 0.000 2.422 315 G HA2 -0.267 4.348 3.960 1.093 0.000 0.218 315 G HA3 -0.267 4.348 3.960 1.093 0.000 0.218 315 G C 1.615 176.463 174.900 -0.086 0.000 1.146 315 G CA 1.070 46.167 45.100 -0.006 0.000 0.769 315 G HN 0.450 nan 8.290 nan 0.000 0.547 316 M N -0.054 119.451 119.600 -0.159 0.000 2.175 316 M HA -0.018 5.118 4.480 1.093 0.000 0.264 316 M C 2.647 178.757 176.300 -0.316 0.000 1.063 316 M CA 0.732 55.879 55.300 -0.255 0.000 1.119 316 M CB -0.231 32.166 32.600 -0.339 0.000 1.377 316 M HN 0.089 nan 8.290 nan 0.000 0.415 317 V N 0.788 120.544 119.914 -0.263 0.000 2.343 317 V HA -0.262 4.514 4.120 1.093 0.000 0.247 317 V C 2.256 178.401 176.094 0.085 0.000 1.051 317 V CA 1.697 63.974 62.300 -0.038 0.000 1.036 317 V CB -0.589 31.318 31.823 0.139 0.000 0.654 317 V HN 0.455 nan 8.190 nan 0.000 0.451 318 L N -0.062 121.186 121.223 0.042 0.000 2.046 318 L HA -0.155 4.841 4.340 1.093 0.000 0.208 318 L C 2.451 179.310 176.870 -0.018 0.000 1.077 318 L CA 1.458 56.351 54.840 0.088 0.000 0.747 318 L CB -0.751 41.370 42.059 0.103 0.000 0.896 318 L HN 0.357 nan 8.230 nan 0.000 0.432 319 N N -0.084 118.469 118.700 -0.246 0.000 2.166 319 N HA -0.211 5.184 4.740 1.093 0.000 0.186 319 N C 1.846 176.886 175.510 -0.784 0.000 1.019 319 N CA 1.157 53.853 53.050 -0.590 0.000 0.856 319 N CB -0.084 37.635 38.487 -1.281 0.000 0.993 319 N HN 0.291 nan 8.380 nan 0.000 0.426 320 E N 0.973 120.802 120.200 -0.619 0.000 2.150 320 E HA 0.035 5.040 4.350 1.093 0.000 0.193 320 E C 1.716 178.244 176.600 -0.120 0.000 0.985 320 E CA 1.052 57.202 56.400 -0.417 0.000 0.814 320 E CB -0.236 29.026 29.700 -0.730 0.000 0.752 320 E HN 0.294 nan 8.360 nan 0.000 0.466 321 A N 0.313 123.244 122.820 0.185 0.000 1.930 321 A HA -0.075 4.901 4.320 1.093 0.000 0.217 321 A C 2.219 179.917 177.584 0.190 0.000 1.175 321 A CA 1.138 53.405 52.037 0.383 0.000 0.627 321 A CB -0.590 18.717 19.000 0.512 0.000 0.815 321 A HN 0.340 nan 8.150 nan 0.000 0.443 322 L N -1.161 120.127 121.223 0.109 0.000 2.201 322 L HA -0.115 4.880 4.340 1.093 0.000 0.212 322 L C 2.734 179.676 176.870 0.121 0.000 1.105 322 L CA 1.265 56.151 54.840 0.078 0.000 0.775 322 L CB -0.396 41.687 42.059 0.039 0.000 0.913 322 L HN 0.469 nan 8.230 nan 0.000 0.440 323 R N 0.638 121.189 120.500 0.086 0.000 2.062 323 R HA -0.148 4.848 4.340 1.093 0.000 0.231 323 R C 2.317 178.572 176.300 -0.076 0.000 1.136 323 R CA 1.429 57.503 56.100 -0.044 0.000 0.948 323 R CB -0.168 29.955 30.300 -0.294 0.000 0.845 323 R HN 0.267 nan 8.270 nan 0.000 0.430 324 L N -1.298 119.791 121.223 -0.222 0.000 2.072 324 L HA -0.082 4.914 4.340 1.093 0.000 0.205 324 L C 0.515 176.872 176.870 -0.855 0.000 1.079 324 L CA 1.009 55.559 54.840 -0.483 0.000 0.752 324 L CB -0.046 41.795 42.059 -0.363 0.000 0.906 324 L HN 0.276 nan 8.230 nan 0.000 0.436 325 W N 0.226 121.429 121.300 -0.162 0.000 2.104 325 W HA 0.274 5.585 4.660 1.084 0.000 0.291 325 W C -2.243 174.096 176.519 -0.301 0.000 0.936 325 W CA -1.793 55.298 57.345 -0.423 0.000 1.856 325 W CB 0.570 29.262 29.460 -1.280 0.000 2.036 325 W HN -0.196 nan 8.180 nan 0.000 0.393 326 P HA -0.020 nan 4.420 nan 0.000 0.266 326 P C 1.082 178.409 177.300 0.045 0.000 1.215 326 P CA 0.712 63.806 63.100 -0.009 0.000 0.763 326 P CB 1.224 32.884 31.700 -0.066 0.000 0.806 327 T N 0.258 114.853 114.554 0.068 0.000 3.072 327 T HA 0.058 5.064 4.350 1.093 0.000 0.266 327 T C 0.988 175.741 174.700 0.089 0.000 1.127 327 T CA 0.463 62.645 62.100 0.135 0.000 1.107 327 T CB -0.095 68.885 68.868 0.186 0.000 0.910 327 T HN 0.453 nan 8.240 nan 0.000 0.513 328 A N 3.008 125.858 122.820 0.051 0.000 2.786 328 A HA 0.579 5.554 4.320 1.093 0.000 0.346 328 A C -1.274 176.345 177.584 0.058 0.000 1.265 328 A CA -1.654 50.426 52.037 0.072 0.000 0.858 328 A CB 0.875 19.947 19.000 0.119 0.000 1.118 328 A HN 0.189 nan 8.150 nan 0.000 0.482 329 P HA 0.047 nan 4.420 nan 0.000 0.231 329 P C 0.365 177.659 177.300 -0.009 0.000 1.158 329 P CA 1.599 64.714 63.100 0.025 0.000 0.763 329 P CB 0.211 31.951 31.700 0.067 0.000 0.805 330 A N -0.563 122.273 122.820 0.027 0.000 2.610 330 A HA 0.686 5.662 4.320 1.093 0.000 0.291 330 A C -1.431 176.206 177.584 0.087 0.000 1.086 330 A CA -0.739 51.275 52.037 -0.038 0.000 0.677 330 A CB 0.730 19.689 19.000 -0.067 0.000 1.278 330 A HN 0.080 nan 8.150 nan 0.000 0.414 331 F N -0.920 118.952 119.950 -0.130 0.000 2.645 331 F HA 0.882 6.063 4.527 1.091 0.000 0.310 331 F C -0.281 175.408 175.800 -0.185 0.000 1.102 331 F CA -0.756 57.157 58.000 -0.145 0.000 0.952 331 F CB 1.515 40.421 39.000 -0.157 0.000 1.326 331 F HN 0.638 nan 8.300 nan 0.000 0.456 332 S N 1.655 117.368 115.700 0.021 0.000 2.568 332 S HA 0.905 6.031 4.470 1.093 0.000 0.302 332 S C -1.266 173.323 174.600 -0.018 0.000 1.082 332 S CA -0.532 57.605 58.200 -0.105 0.000 1.009 332 S CB 1.222 64.349 63.200 -0.122 0.000 1.069 332 S HN 0.711 nan 8.310 nan 0.000 0.500 333 L N 3.123 124.310 121.223 -0.059 0.000 2.376 333 L HA 0.669 5.665 4.340 1.093 0.000 0.258 333 L C -1.408 175.532 176.870 0.116 0.000 1.013 333 L CA -1.102 53.734 54.840 -0.006 0.000 0.822 333 L CB 2.046 44.038 42.059 -0.110 0.000 1.388 333 L HN 0.836 nan 8.230 nan 0.000 0.413 334 Y N -0.157 120.244 120.300 0.168 0.000 2.512 334 Y HA 0.865 6.071 4.550 1.093 0.000 0.348 334 Y C -0.324 175.739 175.900 0.270 0.000 0.990 334 Y CA -1.464 56.749 58.100 0.187 0.000 1.033 334 Y CB 1.441 39.986 38.460 0.140 0.000 1.259 334 Y HN 0.582 nan 8.280 nan 0.000 0.461 335 A N 3.736 126.757 122.820 0.335 0.000 2.451 335 A HA 0.254 5.230 4.320 1.093 0.000 0.266 335 A C 0.658 178.238 177.584 -0.007 0.000 1.119 335 A CA -0.531 51.501 52.037 -0.009 0.000 0.786 335 A CB 0.230 19.250 19.000 0.034 0.000 1.061 335 A HN 1.000 nan 8.150 nan 0.000 0.503 336 K N 0.795 121.058 120.400 -0.229 0.000 2.148 336 K HA -0.032 4.944 4.320 1.093 0.000 0.204 336 K C 0.219 176.788 176.600 -0.052 0.000 1.050 336 K CA 1.129 57.370 56.287 -0.075 0.000 0.942 336 K CB 0.098 32.501 32.500 -0.163 0.000 0.724 336 K HN 0.753 nan 8.250 nan 0.000 0.446 337 E N 0.140 120.262 120.200 -0.130 0.000 2.449 337 E HA 0.153 5.158 4.350 1.093 0.000 0.278 337 E C -1.413 175.129 176.600 -0.097 0.000 0.992 337 E CA -0.727 55.620 56.400 -0.089 0.000 0.807 337 E CB 1.098 30.743 29.700 -0.091 0.000 1.350 337 E HN -0.055 nan 8.360 nan 0.000 0.462 338 D N 0.929 121.296 120.400 -0.055 0.000 2.506 338 D HA 0.243 5.539 4.640 1.093 0.000 0.234 338 D C 0.003 176.269 176.300 -0.057 0.000 1.143 338 D CA 1.031 55.009 54.000 -0.036 0.000 0.871 338 D CB 0.662 41.451 40.800 -0.018 0.000 1.190 338 D HN 0.230 nan 8.370 nan 0.000 0.459 339 T N -0.145 114.389 114.554 -0.033 0.000 2.775 339 T HA 0.361 5.366 4.350 1.093 0.000 0.320 339 T C -1.691 173.034 174.700 0.041 0.000 1.597 339 T CA -0.681 61.401 62.100 -0.029 0.000 1.022 339 T CB 0.978 69.772 68.868 -0.123 0.000 1.485 339 T HN -0.010 nan 8.240 nan 0.000 0.494 340 V N 3.608 123.555 119.914 0.054 0.000 2.384 340 V HA 0.568 5.343 4.120 1.093 0.000 0.287 340 V C -0.135 176.035 176.094 0.127 0.000 1.020 340 V CA -0.779 61.571 62.300 0.083 0.000 0.850 340 V CB 1.212 33.060 31.823 0.042 0.000 0.987 340 V HN 0.785 nan 8.190 nan 0.000 0.436 341 L N 5.135 126.469 121.223 0.185 0.000 2.281 341 L HA 0.670 5.665 4.340 1.093 0.000 0.285 341 L C 1.158 178.144 176.870 0.193 0.000 1.074 341 L CA 1.322 56.287 54.840 0.209 0.000 0.817 341 L CB 0.691 42.880 42.059 0.218 0.000 1.168 341 L HN 0.951 nan 8.230 nan 0.000 0.434 342 G N 3.414 112.295 108.800 0.135 0.000 2.258 342 G HA2 -0.184 4.431 3.960 1.093 0.000 0.274 342 G HA3 -0.184 4.431 3.960 1.093 0.000 0.274 342 G C 1.035 175.955 174.900 0.033 0.000 1.021 342 G CA 0.616 45.776 45.100 0.100 0.000 0.798 342 G HN 1.943 nan 8.290 nan 0.000 0.507 343 G N -1.048 107.765 108.800 0.021 0.000 2.186 343 G HA2 -0.297 4.319 3.960 1.093 0.000 0.266 343 G HA3 -0.297 4.319 3.960 1.093 0.000 0.266 343 G C 0.711 175.554 174.900 -0.095 0.000 0.982 343 G CA 1.594 46.680 45.100 -0.023 0.000 0.670 343 G HN 1.134 nan 8.290 nan 0.000 0.533 344 E N -2.117 117.971 120.200 -0.186 0.000 2.535 344 E HA 0.208 5.214 4.350 1.093 0.000 0.216 344 E C -0.506 175.758 176.600 -0.560 0.000 0.845 344 E CA -0.159 55.984 56.400 -0.427 0.000 1.306 344 E CB 0.724 30.017 29.700 -0.678 0.000 1.291 344 E HN 0.463 nan 8.360 nan 0.000 0.635 345 Y N 3.139 123.455 120.300 0.028 0.000 2.464 345 Y HA 0.311 5.517 4.550 1.093 0.000 0.326 345 Y C -2.389 173.534 175.900 0.039 0.000 0.969 345 Y CA -3.258 54.861 58.100 0.031 0.000 1.270 345 Y CB 0.913 39.389 38.460 0.028 0.000 1.103 345 Y HN -0.095 nan 8.280 nan 0.000 0.491 346 P HA 0.200 nan 4.420 nan 0.000 0.276 346 P C -0.715 176.653 177.300 0.114 0.000 1.235 346 P CA 0.155 63.315 63.100 0.099 0.000 0.772 346 P CB 1.602 33.338 31.700 0.059 0.000 0.871 347 L N 2.376 123.660 121.223 0.102 0.000 2.354 347 L HA 0.483 5.478 4.340 1.093 0.000 0.269 347 L C 0.686 177.593 176.870 0.062 0.000 1.005 347 L CA -0.912 53.987 54.840 0.099 0.000 0.819 347 L CB 2.219 44.368 42.059 0.150 0.000 1.311 347 L HN 0.285 nan 8.230 nan 0.000 0.423 348 E N 1.126 121.359 120.200 0.055 0.000 2.222 348 E HA 0.240 5.245 4.350 1.093 0.000 0.272 348 E C -0.811 175.811 176.600 0.036 0.000 0.982 348 E CA -0.941 55.479 56.400 0.033 0.000 0.842 348 E CB 2.029 31.745 29.700 0.028 0.000 1.144 348 E HN 0.310 nan 8.360 nan 0.000 0.397 349 K N 0.668 121.078 120.400 0.016 0.000 2.530 349 K HA -0.085 4.890 4.320 1.093 0.000 0.280 349 K C 0.726 177.354 176.600 0.047 0.000 1.004 349 K CA 1.349 57.649 56.287 0.023 0.000 1.071 349 K CB -0.091 32.408 32.500 -0.000 0.000 0.876 349 K HN 0.751 nan 8.250 nan 0.000 0.487 350 G N 3.021 111.889 108.800 0.113 0.000 2.241 350 G HA2 -0.222 4.394 3.960 1.093 0.000 0.244 350 G HA3 -0.222 4.394 3.960 1.093 0.000 0.244 350 G C -0.353 174.621 174.900 0.123 0.000 0.998 350 G CA 0.157 45.311 45.100 0.089 0.000 0.621 350 G HN 0.741 nan 8.290 nan 0.000 0.519 351 D N 1.937 122.413 120.400 0.126 0.000 2.455 351 D HA 0.428 5.724 4.640 1.093 0.000 0.241 351 D C 0.778 177.167 176.300 0.149 0.000 1.138 351 D CA 0.565 54.632 54.000 0.112 0.000 0.877 351 D CB 0.612 41.473 40.800 0.102 0.000 1.187 351 D HN 0.594 nan 8.370 nan 0.000 0.451 352 E N 1.066 121.314 120.200 0.080 0.000 2.248 352 E HA 0.593 5.599 4.350 1.093 0.000 0.272 352 E C -0.393 176.159 176.600 -0.079 0.000 1.008 352 E CA -0.696 55.728 56.400 0.041 0.000 0.856 352 E CB 1.482 31.186 29.700 0.008 0.000 1.120 352 E HN 0.256 nan 8.360 nan 0.000 0.397 353 L N 1.935 123.065 121.223 -0.155 0.000 2.388 353 L HA 0.539 5.535 4.340 1.093 0.000 0.264 353 L C -0.755 175.866 176.870 -0.415 0.000 0.998 353 L CA -1.025 53.627 54.840 -0.314 0.000 0.817 353 L CB 1.625 43.465 42.059 -0.365 0.000 1.338 353 L HN 0.357 nan 8.230 nan 0.000 0.414 354 M N 2.517 121.758 119.600 -0.598 0.000 2.321 354 M HA 0.411 5.546 4.480 1.093 0.000 0.315 354 M C -0.819 175.125 176.300 -0.594 0.000 1.052 354 M CA -0.647 54.256 55.300 -0.662 0.000 0.936 354 M CB 2.144 34.093 32.600 -1.085 0.000 1.639 354 M HN 0.167 nan 8.290 nan 0.000 0.433 355 V N 4.803 124.326 119.914 -0.651 0.000 2.364 355 V HA 0.240 5.015 4.120 1.093 0.000 0.272 355 V C -0.197 175.611 176.094 -0.478 0.000 1.036 355 V CA -0.673 61.215 62.300 -0.687 0.000 0.880 355 V CB 1.370 32.428 31.823 -1.275 0.000 0.991 355 V HN 0.615 nan 8.190 nan 0.000 0.460 356 L N 6.978 128.035 121.223 -0.276 0.000 2.328 356 L HA 0.403 5.399 4.340 1.093 0.000 0.280 356 L C 1.054 177.797 176.870 -0.213 0.000 1.111 356 L CA 0.568 55.318 54.840 -0.150 0.000 0.909 356 L CB 0.148 42.193 42.059 -0.024 0.000 1.277 356 L HN 0.580 nan 8.230 nan 0.000 0.433 357 I N 4.912 125.323 120.570 -0.265 0.000 2.208 357 I HA -0.195 4.630 4.170 1.093 0.000 0.245 357 I C -0.566 175.247 176.117 -0.507 0.000 1.097 357 I CA 1.107 62.163 61.300 -0.407 0.000 1.363 357 I CB -1.210 36.573 38.000 -0.361 0.000 1.051 357 I HN 0.511 nan 8.210 nan 0.000 0.413 358 P HA -0.155 nan 4.420 nan 0.000 0.218 358 P C 1.593 178.749 177.300 -0.239 0.000 1.149 358 P CA 1.179 64.085 63.100 -0.323 0.000 0.817 358 P CB -0.011 31.512 31.700 -0.296 0.000 0.785 359 Q N -0.919 118.785 119.800 -0.160 0.000 2.096 359 Q HA -0.069 4.926 4.340 1.093 0.000 0.197 359 Q C 2.135 178.119 176.000 -0.026 0.000 0.964 359 Q CA 0.916 56.673 55.803 -0.077 0.000 0.838 359 Q CB -1.353 27.367 28.738 -0.029 0.000 0.906 359 Q HN 0.228 nan 8.270 nan 0.000 0.444 360 L N 0.644 121.836 121.223 -0.052 0.000 2.043 360 L HA -0.196 4.800 4.340 1.093 0.000 0.212 360 L C 1.780 178.816 176.870 0.277 0.000 1.075 360 L CA 1.949 56.830 54.840 0.069 0.000 0.752 360 L CB -0.628 41.433 42.059 0.002 0.000 0.891 360 L HN 0.315 nan 8.230 nan 0.000 0.432 361 H N -1.265 117.836 119.070 0.052 0.000 2.563 361 H HA 0.088 5.302 4.556 1.096 0.000 0.272 361 H C 1.039 176.196 175.328 -0.286 0.000 1.005 361 H CA 0.098 56.112 56.048 -0.055 0.000 1.171 361 H CB 0.196 29.867 29.762 -0.151 0.000 1.351 361 H HN 0.348 nan 8.280 nan 0.000 0.602 362 R N 0.574 121.076 120.500 0.004 0.000 2.577 362 R HA 0.014 5.009 4.340 1.093 0.000 0.344 362 R C -0.347 176.015 176.300 0.102 0.000 1.037 362 R CA -0.204 55.873 56.100 -0.038 0.000 1.102 362 R CB 0.646 30.898 30.300 -0.080 0.000 1.313 362 R HN 0.101 nan 8.270 nan 0.000 0.561 363 D N 1.775 122.323 120.400 0.247 0.000 2.348 363 D HA -0.010 5.286 4.640 1.093 0.000 0.259 363 D C 0.515 176.972 176.300 0.260 0.000 1.296 363 D CA 0.411 54.549 54.000 0.230 0.000 0.931 363 D CB 0.847 41.785 40.800 0.229 0.000 1.067 363 D HN 0.025 nan 8.370 nan 0.000 0.503 364 K N 1.295 121.786 120.400 0.151 0.000 2.280 364 K HA -0.119 4.857 4.320 1.093 0.000 0.202 364 K C 1.825 178.474 176.600 0.082 0.000 1.047 364 K CA 1.336 57.697 56.287 0.123 0.000 0.942 364 K CB 0.009 32.553 32.500 0.073 0.000 0.739 364 K HN 0.502 nan 8.250 nan 0.000 0.457 365 T N -1.137 113.452 114.554 0.058 0.000 3.072 365 T HA 0.018 5.023 4.350 1.093 0.000 0.266 365 T C 1.623 176.298 174.700 -0.042 0.000 1.127 365 T CA 0.468 62.575 62.100 0.011 0.000 1.107 365 T CB 0.035 68.909 68.868 0.011 0.000 0.910 365 T HN -0.041 nan 8.240 nan 0.000 0.513 366 I N -1.102 119.428 120.570 -0.067 0.000 2.899 366 I HA 0.267 5.092 4.170 1.093 0.000 0.257 366 I C 1.579 177.470 176.117 -0.377 0.000 1.115 366 I CA 0.414 61.538 61.300 -0.294 0.000 1.451 366 I CB -0.778 36.928 38.000 -0.490 0.000 1.251 366 I HN 0.327 nan 8.210 nan 0.000 0.456 367 W N 1.831 123.094 121.300 -0.062 0.000 2.942 367 W HA 0.442 5.758 4.660 1.093 0.000 0.263 367 W C 1.233 177.701 176.519 -0.085 0.000 1.296 367 W CA 0.942 58.228 57.345 -0.098 0.000 1.504 367 W CB -0.135 29.261 29.460 -0.107 0.000 1.096 367 W HN 0.258 nan 8.180 nan 0.000 0.639 368 G N 0.627 109.500 108.800 0.122 0.000 2.525 368 G HA2 -0.227 4.388 3.960 1.093 0.000 0.685 368 G HA3 -0.227 4.388 3.960 1.093 0.000 0.685 368 G C -0.118 174.826 174.900 0.074 0.000 1.290 368 G CA -0.267 44.872 45.100 0.066 0.000 0.915 368 G HN -0.041 nan 8.290 nan 0.000 0.548 369 D N 0.208 120.635 120.400 0.044 0.000 2.317 369 D HA 0.029 5.325 4.640 1.093 0.000 0.211 369 D C 1.685 178.004 176.300 0.032 0.000 0.966 369 D CA 1.372 55.395 54.000 0.038 0.000 0.876 369 D CB -0.048 40.769 40.800 0.027 0.000 0.927 369 D HN 0.613 nan 8.370 nan 0.000 0.519 370 D N 0.777 121.193 120.400 0.027 0.000 2.663 370 D HA -0.074 5.221 4.640 1.093 0.000 0.243 370 D C 1.740 178.034 176.300 -0.011 0.000 1.218 370 D CA -0.082 53.926 54.000 0.013 0.000 0.846 370 D CB -0.518 40.288 40.800 0.011 0.000 1.014 370 D HN 0.116 nan 8.370 nan 0.000 0.476 371 V N -2.206 117.700 119.914 -0.014 0.000 2.688 371 V HA -0.194 4.581 4.120 1.093 0.000 0.256 371 V C 1.679 177.706 176.094 -0.111 0.000 1.084 371 V CA 1.268 63.518 62.300 -0.084 0.000 1.103 371 V CB -0.474 31.305 31.823 -0.073 0.000 0.688 371 V HN 0.064 nan 8.190 nan 0.000 0.480 372 E N 0.072 120.246 120.200 -0.044 0.000 2.435 372 E HA 0.088 5.093 4.350 1.093 0.000 0.195 372 E C 0.705 177.321 176.600 0.027 0.000 1.029 372 E CA 0.081 56.476 56.400 -0.008 0.000 0.865 372 E CB -0.003 29.721 29.700 0.040 0.000 0.833 372 E HN 0.699 nan 8.360 nan 0.000 0.510 373 E N 0.347 120.549 120.200 0.004 0.000 2.366 373 E HA 0.078 5.083 4.350 1.093 0.000 0.266 373 E C -0.545 176.047 176.600 -0.014 0.000 1.051 373 E CA -0.382 56.039 56.400 0.036 0.000 0.884 373 E CB 0.517 30.232 29.700 0.025 0.000 1.006 373 E HN -0.058 nan 8.360 nan 0.000 0.417 374 F N 2.943 122.826 119.950 -0.110 0.000 2.368 374 F HA 0.234 5.367 4.527 1.009 0.000 0.362 374 F C 0.321 176.067 175.800 -0.089 0.000 1.137 374 F CA -0.413 57.453 58.000 -0.223 0.000 1.161 374 F CB 0.348 39.192 39.000 -0.259 0.000 1.265 374 F HN 0.182 nan 8.300 nan 0.000 0.530 375 R N 7.814 128.013 120.500 -0.501 0.000 2.487 375 R HA 0.355 5.350 4.340 1.093 0.000 0.288 375 R C -2.345 173.732 176.300 -0.372 0.000 1.394 375 R CA -1.651 54.268 56.100 -0.303 0.000 1.155 375 R CB 1.054 31.269 30.300 -0.142 0.000 1.156 375 R HN 0.294 nan 8.270 nan 0.000 0.553 376 P HA -0.163 nan 4.420 nan 0.000 0.218 376 P C 0.204 177.411 177.300 -0.155 0.000 1.146 376 P CA 1.068 63.945 63.100 -0.372 0.000 0.813 376 P CB 0.379 31.744 31.700 -0.559 0.000 0.778 377 E N -0.694 119.459 120.200 -0.079 0.000 2.333 377 E HA -0.174 4.831 4.350 1.093 0.000 0.200 377 E C 1.833 178.390 176.600 -0.072 0.000 1.010 377 E CA 0.803 57.194 56.400 -0.014 0.000 0.841 377 E CB -0.618 29.101 29.700 0.031 0.000 0.757 377 E HN 0.297 nan 8.360 nan 0.000 0.508 378 R N -0.673 119.741 120.500 -0.143 0.000 2.152 378 R HA -0.073 4.922 4.340 1.093 0.000 0.232 378 R C 0.650 176.657 176.300 -0.489 0.000 1.117 378 R CA 0.854 56.775 56.100 -0.298 0.000 0.981 378 R CB -0.130 29.916 30.300 -0.423 0.000 0.870 378 R HN 0.205 nan 8.270 nan 0.000 0.451 379 F N -0.060 119.798 119.950 -0.153 0.000 2.750 379 F HA 0.170 5.346 4.527 1.083 0.000 0.297 379 F C 1.600 177.338 175.800 -0.103 0.000 1.138 379 F CA -0.359 57.549 58.000 -0.154 0.000 1.346 379 F CB 0.347 39.210 39.000 -0.227 0.000 0.965 379 F HN -0.086 nan 8.300 nan 0.000 0.514 380 E N 1.234 121.444 120.200 0.017 0.000 2.085 380 E HA -0.163 4.843 4.350 1.093 0.000 0.194 380 E C -0.069 176.548 176.600 0.028 0.000 0.994 380 E CA 1.257 57.675 56.400 0.030 0.000 0.801 380 E CB -0.004 29.705 29.700 0.016 0.000 0.743 380 E HN 0.365 nan 8.360 nan 0.000 0.453 381 N N -0.365 118.333 118.700 -0.002 0.000 2.762 381 N HA 0.155 5.551 4.740 1.093 0.000 0.252 381 N C -2.346 173.160 175.510 -0.008 0.000 1.269 381 N CA -0.966 52.084 53.050 -0.000 0.000 0.799 381 N CB 1.731 40.206 38.487 -0.020 0.000 1.173 381 N HN -0.031 nan 8.380 nan 0.000 0.516 382 P HA -0.136 nan 4.420 nan 0.000 0.217 382 P C 0.959 178.290 177.300 0.052 0.000 1.148 382 P CA 1.144 64.298 63.100 0.090 0.000 0.828 382 P CB 0.393 32.198 31.700 0.174 0.000 0.783 383 S N -0.729 114.993 115.700 0.037 0.000 2.442 383 S HA -0.080 5.046 4.470 1.093 0.000 0.236 383 S C 1.862 176.452 174.600 -0.017 0.000 1.007 383 S CA 1.153 59.366 58.200 0.021 0.000 0.965 383 S CB -0.738 62.474 63.200 0.019 0.000 0.773 383 S HN 0.187 nan 8.310 nan 0.000 0.504 384 A N 0.429 123.222 122.820 -0.045 0.000 2.251 384 A HA 0.316 5.292 4.320 1.093 0.000 0.209 384 A C 0.689 178.193 177.584 -0.134 0.000 1.187 384 A CA -0.085 51.903 52.037 -0.081 0.000 0.823 384 A CB -0.284 18.666 19.000 -0.084 0.000 0.846 384 A HN 0.419 nan 8.150 nan 0.000 0.486 385 I N 1.512 121.995 120.570 -0.147 0.000 2.529 385 I HA 0.147 4.973 4.170 1.093 0.000 0.284 385 I C -2.054 173.959 176.117 -0.173 0.000 1.082 385 I CA -1.871 59.284 61.300 -0.241 0.000 1.406 385 I CB 0.822 38.684 38.000 -0.231 0.000 1.405 385 I HN 0.068 nan 8.210 nan 0.000 0.548 386 P HA -0.058 nan 4.420 nan 0.000 0.265 386 P C -0.644 176.598 177.300 -0.095 0.000 1.187 386 P CA -0.216 62.793 63.100 -0.151 0.000 0.766 386 P CB 0.355 31.949 31.700 -0.176 0.000 0.820 387 Q N 2.444 122.178 119.800 -0.109 0.000 2.315 387 Q HA -0.111 4.884 4.340 1.093 0.000 0.289 387 Q C -0.040 175.889 176.000 -0.118 0.000 1.044 387 Q CA 0.421 56.107 55.803 -0.196 0.000 0.920 387 Q CB -0.284 28.253 28.738 -0.335 0.000 1.214 387 Q HN 0.592 nan 8.270 nan 0.000 0.392 388 H N 0.401 119.530 119.070 0.097 0.000 3.211 388 H HA -0.275 4.937 4.556 1.092 0.000 0.240 388 H C 0.507 175.929 175.328 0.157 0.000 1.148 388 H CA 0.310 56.431 56.048 0.121 0.000 1.160 388 H CB -1.364 28.447 29.762 0.081 0.000 1.232 388 H HN 0.661 nan 8.280 nan 0.000 0.321 389 A N 0.147 123.117 122.820 0.251 0.000 2.081 389 A HA 0.240 5.216 4.320 1.093 0.000 0.214 389 A C 0.408 178.350 177.584 0.597 0.000 1.158 389 A CA 0.632 52.832 52.037 0.272 0.000 0.724 389 A CB 0.381 19.352 19.000 -0.048 0.000 0.826 389 A HN 0.261 nan 8.150 nan 0.000 0.463 390 F N 0.643 120.818 119.950 0.375 0.000 2.500 390 F HA 0.503 5.687 4.527 1.095 0.000 0.349 390 F C -0.303 175.751 175.800 0.422 0.000 1.127 390 F CA -1.055 57.197 58.000 0.421 0.000 0.998 390 F CB 1.329 40.578 39.000 0.415 0.000 1.237 390 F HN -0.099 nan 8.300 nan 0.000 0.439 391 K N 7.410 127.964 120.400 0.255 0.000 3.278 391 K HA 0.205 5.181 4.320 1.093 0.000 0.200 391 K C -2.267 174.288 176.600 -0.076 0.000 1.107 391 K CA -1.140 55.198 56.287 0.085 0.000 0.923 391 K CB 0.938 33.598 32.500 0.266 0.000 0.787 391 K HN 0.339 nan 8.250 nan 0.000 0.481 392 P HA -0.077 nan 4.420 nan 0.000 0.230 392 P C 0.250 177.184 177.300 -0.610 0.000 1.158 392 P CA 0.759 63.571 63.100 -0.480 0.000 0.769 392 P CB 0.059 31.317 31.700 -0.736 0.000 0.807 393 F N -0.027 119.834 119.950 -0.149 0.000 2.708 393 F HA 0.452 5.630 4.527 1.086 0.000 0.300 393 F C 1.724 177.373 175.800 -0.253 0.000 1.118 393 F CA 0.359 58.274 58.000 -0.142 0.000 1.307 393 F CB -0.087 38.855 39.000 -0.097 0.000 0.986 393 F HN 0.039 nan 8.300 nan 0.000 0.522 394 G N 1.479 110.113 108.800 -0.277 0.000 2.593 394 G HA2 -0.265 4.351 3.960 1.093 0.000 0.237 394 G HA3 -0.265 4.351 3.960 1.093 0.000 0.237 394 G C -0.930 173.636 174.900 -0.557 0.000 1.312 394 G CA -0.340 44.296 45.100 -0.774 0.000 0.896 394 G HN 0.484 nan 8.290 nan 0.000 0.574 395 N N -0.400 117.937 118.700 -0.605 0.000 2.277 395 N HA 0.674 6.070 4.740 1.093 0.000 0.286 395 N C 0.778 176.177 175.510 -0.186 0.000 1.140 395 N CA 1.599 54.480 53.050 -0.282 0.000 0.799 395 N CB 1.483 39.825 38.487 -0.242 0.000 1.596 395 N HN 2.386 nan 8.380 nan 0.000 0.473 396 G N 1.907 110.672 108.800 -0.059 0.000 2.614 396 G HA2 -0.407 4.208 3.960 1.093 0.000 0.303 396 G HA3 -0.407 4.208 3.960 1.093 0.000 0.303 396 G C 0.688 175.556 174.900 -0.053 0.000 1.270 396 G CA 0.954 46.033 45.100 -0.034 0.000 0.988 396 G HN 0.873 nan 8.290 nan 0.000 0.551 397 Q N -0.176 119.583 119.800 -0.068 0.000 2.437 397 Q HA 0.051 5.047 4.340 1.093 0.000 0.210 397 Q C 1.777 177.727 176.000 -0.084 0.000 0.972 397 Q CA 1.369 57.147 55.803 -0.042 0.000 0.903 397 Q CB 0.072 28.796 28.738 -0.024 0.000 0.967 397 Q HN 0.431 nan 8.270 nan 0.000 0.486 398 R N 0.578 120.946 120.500 -0.220 0.000 2.466 398 R HA 0.411 5.407 4.340 1.093 0.000 0.279 398 R C 0.043 176.183 176.300 -0.268 0.000 0.976 398 R CA 0.335 56.258 56.100 -0.294 0.000 1.081 398 R CB 0.212 30.242 30.300 -0.450 0.000 1.215 398 R HN 0.313 nan 8.270 nan 0.000 0.546 399 A N 0.451 123.166 122.820 -0.174 0.000 2.327 399 A HA 0.091 5.066 4.320 1.093 0.000 0.255 399 A C 0.306 177.815 177.584 -0.125 0.000 1.099 399 A CA -0.387 51.550 52.037 -0.167 0.000 0.801 399 A CB 0.334 19.287 19.000 -0.078 0.000 1.062 399 A HN 0.456 nan 8.150 nan 0.000 0.496 400 C N 1.543 120.789 119.300 -0.089 0.000 2.592 400 C HA 0.125 5.240 4.460 1.093 0.000 0.408 400 C C 1.700 176.621 174.990 -0.116 0.000 1.436 400 C CA 0.241 59.215 59.018 -0.073 0.000 1.595 400 C CB -1.902 25.909 27.740 0.118 0.000 2.487 400 C HN 0.752 nan 8.230 nan 0.000 0.610 401 I N 4.375 124.852 120.570 -0.156 0.000 2.761 401 I HA 0.113 4.938 4.170 1.093 0.000 0.261 401 I C 1.912 177.703 176.117 -0.543 0.000 1.198 401 I CA 1.492 62.654 61.300 -0.230 0.000 1.482 401 I CB -0.017 37.886 38.000 -0.162 0.000 1.100 401 I HN 0.912 nan 8.210 nan 0.000 0.445 402 G N -0.152 108.353 108.800 -0.491 0.000 3.502 402 G HA2 -0.021 4.594 3.960 1.093 0.000 0.267 402 G HA3 -0.021 4.594 3.960 1.093 0.000 0.267 402 G C 1.113 175.952 174.900 -0.102 0.000 1.090 402 G CA -0.173 44.649 45.100 -0.463 0.000 0.795 402 G HN 0.393 nan 8.290 nan 0.000 0.535 403 Q N 0.098 119.747 119.800 -0.252 0.000 2.062 403 Q HA -0.232 4.763 4.340 1.093 0.000 0.209 403 Q C 2.222 178.081 176.000 -0.235 0.000 0.996 403 Q CA 1.654 57.115 55.803 -0.569 0.000 0.859 403 Q CB 0.013 28.172 28.738 -0.964 0.000 0.920 403 Q HN 0.340 nan 8.270 nan 0.000 0.415 404 Q N -0.508 119.268 119.800 -0.041 0.000 2.167 404 Q HA -0.133 4.863 4.340 1.093 0.000 0.202 404 Q C 1.804 177.959 176.000 0.260 0.000 0.970 404 Q CA 1.036 56.903 55.803 0.107 0.000 0.855 404 Q CB -0.419 28.409 28.738 0.149 0.000 0.911 404 Q HN 0.433 nan 8.270 nan 0.000 0.438 405 F N 1.341 121.419 119.950 0.214 0.000 2.084 405 F HA -0.146 5.038 4.527 1.095 0.000 0.296 405 F C 2.176 178.123 175.800 0.244 0.000 1.111 405 F CA 1.397 59.579 58.000 0.302 0.000 1.224 405 F CB -0.406 38.842 39.000 0.414 0.000 0.991 405 F HN 0.052 nan 8.300 nan 0.000 0.471 406 A N 0.684 123.804 122.820 0.501 0.000 1.883 406 A HA -0.169 4.807 4.320 1.093 0.000 0.217 406 A C 2.293 180.032 177.584 0.259 0.000 1.186 406 A CA 2.024 54.297 52.037 0.393 0.000 0.624 406 A CB -1.277 17.954 19.000 0.386 0.000 0.822 406 A HN 0.502 nan 8.150 nan 0.000 0.444 407 L N -1.939 119.413 121.223 0.214 0.000 2.156 407 L HA -0.145 4.850 4.340 1.093 0.000 0.208 407 L C 2.596 179.543 176.870 0.128 0.000 1.095 407 L CA 1.575 56.518 54.840 0.172 0.000 0.770 407 L CB -0.620 41.523 42.059 0.140 0.000 0.914 407 L HN 0.603 nan 8.230 nan 0.000 0.439 408 H N 0.146 119.239 119.070 0.038 0.000 2.357 408 H HA -0.189 5.026 4.556 1.099 0.000 0.301 408 H C 2.265 177.577 175.328 -0.028 0.000 1.082 408 H CA 1.955 57.996 56.048 -0.011 0.000 1.342 408 H CB 0.254 30.005 29.762 -0.018 0.000 1.389 408 H HN 0.291 nan 8.280 nan 0.000 0.511 409 E N -0.143 120.057 120.200 0.000 0.000 2.051 409 E HA -0.190 4.816 4.350 1.093 0.000 0.192 409 E C 2.273 178.872 176.600 -0.001 0.000 0.991 409 E CA 1.016 57.388 56.400 -0.046 0.000 0.799 409 E CB -0.257 29.427 29.700 -0.027 0.000 0.748 409 E HN 0.553 nan 8.360 nan 0.000 0.449 410 A N 0.228 123.087 122.820 0.065 0.000 1.933 410 A HA -0.147 4.828 4.320 1.093 0.000 0.218 410 A C 2.369 179.985 177.584 0.055 0.000 1.175 410 A CA 1.976 54.068 52.037 0.091 0.000 0.628 410 A CB -0.846 18.243 19.000 0.148 0.000 0.814 410 A HN 0.356 nan 8.150 nan 0.000 0.444 411 T N 0.083 114.642 114.554 0.009 0.000 2.777 411 T HA -0.104 4.902 4.350 1.093 0.000 0.266 411 T C 1.855 176.529 174.700 -0.043 0.000 1.040 411 T CA 1.411 63.503 62.100 -0.013 0.000 1.141 411 T CB -0.375 68.462 68.868 -0.051 0.000 0.868 411 T HN 0.368 nan 8.240 nan 0.000 0.444 412 L N 1.524 122.669 121.223 -0.129 0.000 1.989 412 L HA -0.058 4.937 4.340 1.093 0.000 0.211 412 L C 2.397 179.258 176.870 -0.014 0.000 1.071 412 L CA 1.716 56.494 54.840 -0.105 0.000 0.749 412 L CB -0.835 41.114 42.059 -0.183 0.000 0.890 412 L HN 0.071 nan 8.230 nan 0.000 0.431 413 V N -0.489 119.423 119.914 -0.004 0.000 2.358 413 V HA -0.234 4.542 4.120 1.093 0.000 0.246 413 V C 2.499 178.643 176.094 0.084 0.000 1.047 413 V CA 1.659 63.976 62.300 0.028 0.000 1.035 413 V CB -0.720 31.119 31.823 0.025 0.000 0.658 413 V HN 0.521 nan 8.190 nan 0.000 0.452 414 L N 1.366 122.647 121.223 0.095 0.000 2.093 414 L HA 0.032 5.027 4.340 1.093 0.000 0.208 414 L C 2.318 179.287 176.870 0.165 0.000 1.085 414 L CA 2.271 57.194 54.840 0.138 0.000 0.755 414 L CB -1.307 40.832 42.059 0.133 0.000 0.904 414 L HN 0.265 nan 8.230 nan 0.000 0.435 415 G N -0.649 108.226 108.800 0.125 0.000 2.421 415 G HA2 -0.302 4.313 3.960 1.093 0.000 0.216 415 G HA3 -0.302 4.313 3.960 1.093 0.000 0.216 415 G C 1.551 176.546 174.900 0.158 0.000 1.171 415 G CA 1.120 46.296 45.100 0.126 0.000 0.775 415 G HN 0.405 nan 8.290 nan 0.000 0.543 416 M N -0.256 119.443 119.600 0.164 0.000 2.117 416 M HA 0.031 5.167 4.480 1.093 0.000 0.262 416 M C 2.758 179.282 176.300 0.374 0.000 1.065 416 M CA 1.324 56.772 55.300 0.247 0.000 1.114 416 M CB -0.337 32.370 32.600 0.178 0.000 1.361 416 M HN 0.210 nan 8.290 nan 0.000 0.408 417 M N 0.078 119.908 119.600 0.384 0.000 2.080 417 M HA -0.226 4.909 4.480 1.093 0.000 0.260 417 M C 2.053 178.791 176.300 0.730 0.000 1.068 417 M CA 1.688 57.385 55.300 0.663 0.000 1.109 417 M CB -0.518 32.422 32.600 0.568 0.000 1.342 417 M HN 0.267 nan 8.290 nan 0.000 0.405 418 L N -0.316 121.198 121.223 0.484 0.000 2.201 418 L HA -0.173 4.822 4.340 1.093 0.000 0.212 418 L C 2.523 179.532 176.870 0.231 0.000 1.105 418 L CA 0.993 56.077 54.840 0.407 0.000 0.775 418 L CB -0.604 41.628 42.059 0.289 0.000 0.913 418 L HN 0.337 nan 8.230 nan 0.000 0.440 419 K N -0.696 119.785 120.400 0.136 0.000 2.076 419 K HA -0.133 4.842 4.320 1.093 0.000 0.204 419 K C 1.992 178.434 176.600 -0.264 0.000 1.051 419 K CA 1.013 57.248 56.287 -0.087 0.000 0.949 419 K CB 0.060 32.445 32.500 -0.191 0.000 0.726 419 K HN 0.370 nan 8.250 nan 0.000 0.443 420 H N -1.365 117.660 119.070 -0.076 0.000 2.544 420 H HA 0.121 5.333 4.556 1.093 0.000 0.269 420 H C -0.258 174.601 175.328 -0.781 0.000 0.970 420 H CA 0.559 56.331 56.048 -0.460 0.000 1.219 420 H CB 0.355 29.719 29.762 -0.664 0.000 1.421 420 H HN 0.028 nan 8.280 nan 0.000 0.555 421 F N 0.070 120.040 119.950 0.033 0.000 2.613 421 F HA 0.280 5.457 4.527 1.084 0.000 0.310 421 F C -0.155 175.429 175.800 -0.360 0.000 1.085 421 F CA -1.189 56.669 58.000 -0.237 0.000 0.945 421 F CB 1.691 40.363 39.000 -0.546 0.000 1.298 421 F HN -0.251 nan 8.300 nan 0.000 0.455 422 D N 1.278 121.583 120.400 -0.158 0.000 2.177 422 D HA 0.382 5.678 4.640 1.093 0.000 0.247 422 D C -1.074 175.023 176.300 -0.338 0.000 1.063 422 D CA 0.036 53.964 54.000 -0.122 0.000 0.867 422 D CB 1.640 42.419 40.800 -0.035 0.000 1.168 422 D HN 0.144 nan 8.370 nan 0.000 0.445 423 F N 0.892 120.894 119.950 0.087 0.000 2.450 423 F HA 0.273 5.455 4.527 1.091 0.000 0.332 423 F C 0.805 176.617 175.800 0.020 0.000 1.093 423 F CA -0.721 57.295 58.000 0.026 0.000 1.003 423 F CB 1.683 40.702 39.000 0.033 0.000 1.151 423 F HN 0.138 nan 8.300 nan 0.000 0.474 424 E N 1.622 121.921 120.200 0.165 0.000 2.224 424 E HA 0.140 5.146 4.350 1.093 0.000 0.265 424 E C -1.593 175.117 176.600 0.182 0.000 0.878 424 E CA -0.712 55.767 56.400 0.131 0.000 0.759 424 E CB 1.405 31.144 29.700 0.065 0.000 1.164 424 E HN 0.557 nan 8.360 nan 0.000 0.414 425 D N 3.436 123.934 120.400 0.164 0.000 2.619 425 D HA 0.017 5.313 4.640 1.093 0.000 0.224 425 D C 0.953 177.324 176.300 0.119 0.000 1.133 425 D CA -0.019 54.078 54.000 0.162 0.000 1.017 425 D CB -0.220 40.656 40.800 0.127 0.000 1.077 425 D HN 0.646 nan 8.370 nan 0.000 0.503 426 H N -0.514 118.565 119.070 0.015 0.000 2.518 426 H HA -0.078 5.132 4.556 1.090 0.000 0.289 426 H C 1.411 176.737 175.328 -0.003 0.000 1.051 426 H CA 1.502 57.546 56.048 -0.006 0.000 1.280 426 H CB 0.003 29.743 29.762 -0.036 0.000 1.380 426 H HN 0.230 nan 8.280 nan 0.000 0.566 427 T N -3.190 111.113 114.554 -0.419 0.000 3.054 427 T HA 0.038 5.043 4.350 1.093 0.000 0.255 427 T C 0.717 175.369 174.700 -0.080 0.000 1.035 427 T CA -0.010 61.931 62.100 -0.266 0.000 0.941 427 T CB -0.279 68.383 68.868 -0.344 0.000 1.026 427 T HN 0.451 nan 8.240 nan 0.000 0.533 428 N N 1.303 119.991 118.700 -0.021 0.000 2.696 428 N HA -0.226 5.170 4.740 1.093 0.000 0.256 428 N C -0.542 174.995 175.510 0.044 0.000 1.031 428 N CA 0.194 53.256 53.050 0.021 0.000 0.730 428 N CB -2.271 36.213 38.487 -0.004 0.000 0.894 428 N HN 0.795 nan 8.380 nan 0.000 0.544 429 Y N 0.774 121.064 120.300 -0.015 0.000 2.805 429 Y HA 0.021 5.224 4.550 1.090 0.000 0.331 429 Y C 0.782 176.698 175.900 0.026 0.000 1.241 429 Y CA 0.478 58.588 58.100 0.018 0.000 1.546 429 Y CB 0.380 38.924 38.460 0.139 0.000 1.248 429 Y HN 0.293 nan 8.280 nan 0.000 0.559 430 E N 6.897 126.657 120.200 -0.734 0.000 2.130 430 E HA 0.201 5.206 4.350 1.093 0.000 0.284 430 E C -1.081 174.835 176.600 -1.140 0.000 1.018 430 E CA -1.080 54.933 56.400 -0.644 0.000 0.817 430 E CB 0.591 30.076 29.700 -0.360 0.000 1.078 430 E HN 0.729 nan 8.360 nan 0.000 0.396 431 L N 5.060 125.798 121.223 -0.809 0.000 2.601 431 L HA 0.002 4.998 4.340 1.093 0.000 0.277 431 L C -0.649 175.910 176.870 -0.517 0.000 1.219 431 L CA 1.095 55.472 54.840 -0.771 0.000 0.915 431 L CB 0.431 42.098 42.059 -0.653 0.000 1.160 431 L HN 0.481 nan 8.230 nan 0.000 0.494 432 D N 5.635 125.810 120.400 -0.374 0.000 2.473 432 D HA 0.278 5.574 4.640 1.093 0.000 0.253 432 D C -0.756 175.413 176.300 -0.217 0.000 1.233 432 D CA -0.247 53.614 54.000 -0.230 0.000 0.908 432 D CB 0.546 41.264 40.800 -0.137 0.000 1.170 432 D HN 0.451 nan 8.370 nan 0.000 0.558 433 I N 3.542 123.952 120.570 -0.267 0.000 2.301 433 I HA 0.182 5.007 4.170 1.093 0.000 0.292 433 I C 0.771 176.789 176.117 -0.164 0.000 1.046 433 I CA -0.613 60.525 61.300 -0.271 0.000 1.282 433 I CB 0.882 38.638 38.000 -0.407 0.000 1.409 433 I HN 0.126 nan 8.210 nan 0.000 0.484 434 K N 7.148 127.469 120.400 -0.132 0.000 2.218 434 K HA 0.314 5.289 4.320 1.093 0.000 0.276 434 K C -0.511 176.058 176.600 -0.053 0.000 1.022 434 K CA -0.364 55.875 56.287 -0.080 0.000 0.946 434 K CB 0.906 33.364 32.500 -0.069 0.000 1.000 434 K HN 0.531 nan 8.250 nan 0.000 0.468 435 E N 2.084 122.264 120.200 -0.032 0.000 2.187 435 E HA 0.171 5.177 4.350 1.093 0.000 0.268 435 E C -0.852 175.746 176.600 -0.003 0.000 0.896 435 E CA -0.685 55.710 56.400 -0.008 0.000 0.766 435 E CB 1.924 31.623 29.700 -0.002 0.000 1.142 435 E HN 0.721 nan 8.360 nan 0.000 0.408 436 T N 0.583 115.141 114.554 0.006 0.000 4.003 436 T HA 0.302 5.308 4.350 1.093 0.000 0.239 436 T C 0.761 175.472 174.700 0.019 0.000 0.992 436 T CA -0.364 61.742 62.100 0.011 0.000 1.317 436 T CB -0.460 68.410 68.868 0.004 0.000 0.940 436 T HN 0.621 nan 8.240 nan 0.000 0.593 437 L N -0.910 120.326 121.223 0.022 0.000 2.848 437 L HA -0.246 4.750 4.340 1.093 0.000 0.400 437 L C 1.246 178.131 176.870 0.025 0.000 2.308 437 L CA 1.862 56.714 54.840 0.021 0.000 2.916 437 L CB -2.530 39.538 42.059 0.015 0.000 1.824 437 L HN 0.746 nan 8.230 nan 0.000 0.807 438 T N 0.690 115.255 114.554 0.017 0.000 2.788 438 T HA 0.628 5.634 4.350 1.093 0.000 0.287 438 T C -0.184 174.551 174.700 0.058 0.000 1.007 438 T CA -0.702 61.419 62.100 0.034 0.000 1.005 438 T CB 1.472 70.345 68.868 0.008 0.000 1.012 438 T HN 0.245 nan 8.240 nan 0.000 0.530 439 L N 0.648 121.938 121.223 0.113 0.000 2.346 439 L HA 0.754 5.750 4.340 1.093 0.000 0.274 439 L C -0.078 176.908 176.870 0.193 0.000 1.007 439 L CA -0.991 53.944 54.840 0.157 0.000 0.818 439 L CB 1.912 44.120 42.059 0.249 0.000 1.284 439 L HN 0.776 nan 8.230 nan 0.000 0.424 440 K N 2.951 123.357 120.400 0.010 0.000 2.557 440 K HA 0.485 5.461 4.320 1.093 0.000 0.261 440 K C -2.852 173.470 176.600 -0.463 0.000 0.932 440 K CA -1.457 54.677 56.287 -0.256 0.000 0.829 440 K CB 2.912 35.329 32.500 -0.139 0.000 1.358 440 K HN 0.117 nan 8.250 nan 0.000 0.430 441 P HA 0.036 nan 4.420 nan 0.000 0.269 441 P C -1.481 175.665 177.300 -0.256 0.000 1.209 441 P CA -0.054 62.697 63.100 -0.581 0.000 0.776 441 P CB 0.706 31.974 31.700 -0.720 0.000 0.876 442 E N 1.292 121.424 120.200 -0.114 0.000 2.199 442 E HA 0.464 5.470 4.350 1.093 0.000 0.269 442 E C 0.533 177.165 176.600 0.053 0.000 0.899 442 E CA -0.656 55.718 56.400 -0.044 0.000 0.772 442 E CB 0.435 30.111 29.700 -0.041 0.000 1.155 442 E HN 0.637 nan 8.360 nan 0.000 0.408 443 G N 3.637 112.443 108.800 0.010 0.000 2.162 443 G HA2 -0.307 4.309 3.960 1.093 0.000 0.260 443 G HA3 -0.307 4.309 3.960 1.093 0.000 0.260 443 G C -0.193 174.645 174.900 -0.104 0.000 0.976 443 G CA 0.270 45.394 45.100 0.040 0.000 0.655 443 G HN 0.491 nan 8.290 nan 0.000 0.533 444 F N 2.343 121.920 119.950 -0.621 0.000 2.502 444 F HA 0.520 5.697 4.527 1.084 0.000 0.371 444 F C 0.544 176.040 175.800 -0.507 0.000 1.083 444 F CA -0.962 56.353 58.000 -1.142 0.000 1.174 444 F CB 0.735 39.127 39.000 -1.015 0.000 1.096 444 F HN 0.586 nan 8.300 nan 0.000 0.545 445 V N 5.957 125.553 119.914 -0.531 0.000 2.962 445 V HA 0.926 5.701 4.120 1.093 0.000 0.313 445 V C -0.827 175.064 176.094 -0.339 0.000 1.099 445 V CA -0.544 61.523 62.300 -0.389 0.000 0.971 445 V CB 1.048 32.786 31.823 -0.142 0.000 1.028 445 V HN 0.920 nan 8.190 nan 0.000 0.430 446 V N 0.125 119.916 119.914 -0.205 0.000 3.202 446 V HA 0.747 5.523 4.120 1.093 0.000 0.306 446 V C -0.916 175.117 176.094 -0.102 0.000 1.283 446 V CA -1.050 61.238 62.300 -0.019 0.000 1.065 446 V CB 2.160 33.878 31.823 -0.175 0.000 1.079 446 V HN 1.023 nan 8.190 nan 0.000 0.448 447 K N 0.864 121.180 120.400 -0.140 0.000 2.270 447 K HA 0.870 5.846 4.320 1.093 0.000 0.255 447 K C -0.789 175.661 176.600 -0.250 0.000 0.936 447 K CA -0.350 55.753 56.287 -0.306 0.000 0.809 447 K CB 2.189 34.455 32.500 -0.390 0.000 1.131 447 K HN 1.191 nan 8.250 nan 0.000 0.427 448 A N 3.207 125.799 122.820 -0.380 0.000 2.311 448 A HA 0.308 5.284 4.320 1.093 0.000 0.306 448 A C -0.900 176.542 177.584 -0.237 0.000 1.189 448 A CA -0.885 50.848 52.037 -0.508 0.000 0.791 448 A CB 0.266 18.707 19.000 -0.932 0.000 1.172 448 A HN 0.758 nan 8.150 nan 0.000 0.481 449 K N 1.993 122.309 120.400 -0.139 0.000 2.262 449 K HA 0.499 5.475 4.320 1.093 0.000 0.282 449 K C 0.013 176.670 176.600 0.094 0.000 1.066 449 K CA -0.215 56.065 56.287 -0.012 0.000 0.901 449 K CB 1.369 33.844 32.500 -0.040 0.000 1.089 449 K HN 0.347 nan 8.250 nan 0.000 0.476 450 S N 2.563 118.362 115.700 0.165 0.000 2.549 450 S HA 0.014 5.140 4.470 1.093 0.000 0.286 450 S C 0.514 175.079 174.600 -0.059 0.000 1.314 450 S CA -0.342 57.886 58.200 0.047 0.000 1.062 450 S CB 0.421 63.648 63.200 0.045 0.000 0.865 450 S HN 0.736 nan 8.310 nan 0.000 0.498 451 K N 2.302 122.614 120.400 -0.146 0.000 2.444 451 K HA 0.100 5.075 4.320 1.093 0.000 0.193 451 K C -0.175 176.372 176.600 -0.087 0.000 1.024 451 K CA -0.104 56.120 56.287 -0.105 0.000 1.077 451 K CB 0.064 32.487 32.500 -0.129 0.000 0.833 451 K HN 0.526 nan 8.250 nan 0.000 0.517 452 K N 0.804 121.151 120.400 -0.088 0.000 3.257 452 K HA -0.187 4.788 4.320 1.093 0.000 0.270 452 K C -0.672 175.906 176.600 -0.037 0.000 0.984 452 K CA 0.846 57.103 56.287 -0.051 0.000 0.739 452 K CB -2.132 30.349 32.500 -0.031 0.000 1.351 452 K HN 0.316 nan 8.250 nan 0.000 0.463 453 I N 1.451 122.007 120.570 -0.023 0.000 2.339 453 I HA 0.185 5.010 4.170 1.093 0.000 0.290 453 I C -1.792 174.378 176.117 0.088 0.000 0.994 453 I CA -2.352 58.947 61.300 -0.002 0.000 1.191 453 I CB 1.338 39.268 38.000 -0.116 0.000 1.343 453 I HN -0.120 nan 8.210 nan 0.000 0.458 454 P HA 0.023 nan 4.420 nan 0.000 0.265 454 P C -0.819 176.530 177.300 0.082 0.000 1.187 454 P CA -0.224 62.900 63.100 0.039 0.000 0.766 454 P CB 0.503 32.214 31.700 0.018 0.000 0.820 455 L N 3.151 124.379 121.223 0.009 0.000 2.309 455 L HA 0.610 5.606 4.340 1.093 0.000 0.282 455 L C 0.641 177.506 176.870 -0.009 0.000 1.036 455 L CA -0.077 54.747 54.840 -0.026 0.000 0.806 455 L CB 0.855 42.808 42.059 -0.176 0.000 1.220 455 L HN 0.467 nan 8.230 nan 0.000 0.429 456 G N 2.639 111.448 108.800 0.014 0.000 2.572 456 G HA2 0.448 5.064 3.960 1.093 0.000 0.261 456 G HA3 0.448 5.064 3.960 1.093 0.000 0.261 456 G C 0.019 174.920 174.900 0.001 0.000 1.197 456 G CA -0.198 44.911 45.100 0.014 0.000 0.870 456 G HN 0.959 nan 8.290 nan 0.000 0.548 457 G N -0.954 107.850 108.800 0.006 0.000 2.544 457 G HA2 0.395 5.011 3.960 1.093 0.000 0.242 457 G HA3 0.395 5.011 3.960 1.093 0.000 0.242 457 G C 0.502 175.408 174.900 0.010 0.000 1.247 457 G CA -0.592 44.510 45.100 0.003 0.000 0.840 457 G HN 0.616 nan 8.290 nan 0.000 0.578 458 I N 0.000 120.573 120.570 0.006 0.000 2.984 458 I HA 0.000 4.826 4.170 1.093 0.000 0.288 458 I CA 0.000 61.307 61.300 0.012 0.000 1.566 458 I CB 0.000 38.005 38.000 0.008 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494