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 3ekf_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 ANXXXXXXXX DATA SEQUENCE XXXQFQEXXK VMNDLVDKII ADRKASXXQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIQGHETTS 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 KKIPLG 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 0.000 174.643 174.700 -0.094 0.000 1.109 1 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 1 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 2 I N 2.320 122.844 120.570 -0.075 0.000 2.322 2 I HA 0.383 4.552 4.170 -0.001 0.000 0.292 2 I C 0.385 176.454 176.117 -0.080 0.000 1.060 2 I CA -0.454 60.795 61.300 -0.086 0.000 1.309 2 I CB 0.630 38.606 38.000 -0.041 0.000 1.415 2 I HN 0.368 nan 8.210 nan 0.000 0.492 3 K N 5.922 126.232 120.400 -0.149 0.000 2.130 3 K HA 0.243 4.563 4.320 -0.001 0.000 0.268 3 K C -0.145 176.508 176.600 0.089 0.000 0.983 3 K CA -0.644 55.598 56.287 -0.076 0.000 0.893 3 K CB 1.314 33.691 32.500 -0.205 0.000 1.066 3 K HN 0.552 nan 8.250 nan 0.000 0.450 4 E N 3.820 124.088 120.200 0.113 0.000 2.324 4 E HA -0.004 4.345 4.350 -0.001 0.000 0.271 4 E C -0.501 176.234 176.600 0.225 0.000 1.028 4 E CA -0.176 56.310 56.400 0.143 0.000 0.890 4 E CB 0.703 30.452 29.700 0.082 0.000 1.004 4 E HN 0.422 nan 8.360 nan 0.000 0.431 5 M N 6.284 126.008 119.600 0.207 0.000 2.217 5 M HA 0.211 4.690 4.480 -0.001 0.000 0.352 5 M C -2.118 174.229 176.300 0.078 0.000 1.376 5 M CA -1.613 53.754 55.300 0.112 0.000 1.107 5 M CB 0.685 33.268 32.600 -0.029 0.000 1.723 5 M HN 0.425 nan 8.290 nan 0.000 0.461 6 P HA -0.023 nan 4.420 nan 0.000 0.266 6 P C -1.733 175.641 177.300 0.124 0.000 1.193 6 P CA 0.184 63.340 63.100 0.093 0.000 0.770 6 P CB 0.405 32.170 31.700 0.108 0.000 0.836 7 Q N 2.318 122.173 119.800 0.092 0.000 2.352 7 Q HA 0.373 4.712 4.340 -0.001 0.000 0.270 7 Q C -2.819 173.191 176.000 0.018 0.000 1.006 7 Q CA -1.854 54.013 55.803 0.106 0.000 0.880 7 Q CB 1.888 30.665 28.738 0.066 0.000 1.392 7 Q HN 0.210 nan 8.270 nan 0.000 0.401 8 P HA 0.130 nan 4.420 nan 0.000 0.275 8 P C -0.994 176.254 177.300 -0.087 0.000 1.266 8 P CA -0.391 62.675 63.100 -0.057 0.000 0.793 8 P CB 0.550 32.225 31.700 -0.041 0.000 1.074 9 K N 0.427 120.756 120.400 -0.119 0.000 2.436 9 K HA 0.184 4.503 4.320 -0.001 0.000 0.275 9 K C 0.634 176.978 176.600 -0.426 0.000 0.999 9 K CA 0.339 56.448 56.287 -0.296 0.000 0.980 9 K CB -0.534 31.730 32.500 -0.394 0.000 0.919 9 K HN 0.590 nan 8.250 nan 0.000 0.484 10 T N -1.269 112.978 114.554 -0.512 0.000 2.925 10 T HA 0.644 4.994 4.350 -0.001 0.000 0.285 10 T C -0.218 174.103 174.700 -0.631 0.000 1.021 10 T CA -0.749 61.111 62.100 -0.400 0.000 1.042 10 T CB 0.430 69.176 68.868 -0.203 0.000 1.037 10 T HN 0.286 nan 8.240 nan 0.000 0.481 11 F N 1.850 121.767 119.950 -0.055 0.000 2.449 11 F HA 0.580 5.107 4.527 -0.001 0.000 0.344 11 F C 1.454 177.236 175.800 -0.031 0.000 1.180 11 F CA -0.134 57.844 58.000 -0.037 0.000 1.209 11 F CB 0.514 39.494 39.000 -0.033 0.000 1.440 11 F HN 1.272 nan 8.300 nan 0.000 0.526 12 G N 1.967 110.795 108.800 0.045 0.000 2.574 12 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.286 12 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.286 12 G C 1.308 176.225 174.900 0.029 0.000 1.212 12 G CA 0.558 45.677 45.100 0.033 0.000 0.979 12 G HN 0.504 nan 8.290 nan 0.000 0.557 13 E N 1.392 121.611 120.200 0.032 0.000 2.347 13 E HA 0.024 4.373 4.350 -0.001 0.000 0.196 13 E C 2.679 179.298 176.600 0.032 0.000 1.008 13 E CA 1.360 57.775 56.400 0.024 0.000 0.852 13 E CB -0.324 29.389 29.700 0.021 0.000 0.783 13 E HN 0.711 nan 8.360 nan 0.000 0.505 14 L N 0.092 121.348 121.223 0.055 0.000 2.265 14 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 14 L C 1.057 177.958 176.870 0.052 0.000 1.117 14 L CA 0.636 55.513 54.840 0.061 0.000 0.782 14 L CB -0.616 41.492 42.059 0.082 0.000 0.914 14 L HN -0.029 nan 8.230 nan 0.000 0.441 15 K N -0.106 120.319 120.400 0.041 0.000 1.844 15 K HA -0.326 3.993 4.320 -0.001 0.000 0.160 15 K C 0.809 177.404 176.600 -0.007 0.000 1.448 15 K CA 2.121 58.395 56.287 -0.022 0.000 0.446 15 K CB -1.301 31.158 32.500 -0.068 0.000 0.635 15 K HN 0.231 nan 8.250 nan 0.000 0.848 16 N N 1.128 119.707 118.700 -0.202 0.000 2.412 16 N HA 0.006 4.745 4.740 -0.001 0.000 0.184 16 N C 1.411 176.835 175.510 -0.143 0.000 1.101 16 N CA 0.279 53.144 53.050 -0.308 0.000 0.881 16 N CB 0.015 37.891 38.487 -1.018 0.000 0.969 16 N HN 0.257 nan 8.380 nan 0.000 0.459 17 L N 2.036 123.235 121.223 -0.041 0.000 2.043 17 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 17 L C -1.044 175.878 176.870 0.088 0.000 1.075 17 L CA 1.985 56.884 54.840 0.097 0.000 0.752 17 L CB -1.102 41.008 42.059 0.084 0.000 0.891 17 L HN 0.066 nan 8.230 nan 0.000 0.432 18 P HA -0.116 nan 4.420 nan 0.000 0.228 18 P C 1.619 178.874 177.300 -0.075 0.000 1.151 18 P CA 1.110 64.142 63.100 -0.114 0.000 0.770 18 P CB -0.044 31.426 31.700 -0.383 0.000 0.786 19 L N -1.915 119.342 121.223 0.057 0.000 2.591 19 L HA 0.099 4.438 4.340 -0.001 0.000 0.228 19 L C 1.248 178.201 176.870 0.137 0.000 1.133 19 L CA 0.344 55.249 54.840 0.109 0.000 0.880 19 L CB -0.056 42.125 42.059 0.204 0.000 1.033 19 L HN 0.002 nan 8.230 nan 0.000 0.450 20 L N 0.742 122.065 121.223 0.166 0.000 3.096 20 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 20 L C -0.200 176.703 176.870 0.054 0.000 1.311 20 L CA -0.111 54.795 54.840 0.110 0.000 0.943 20 L CB 0.279 42.437 42.059 0.165 0.000 1.348 20 L HN 0.083 nan 8.230 nan 0.000 0.562 21 N N 1.215 119.926 118.700 0.019 0.000 2.949 21 N HA 0.226 4.965 4.740 -0.001 0.000 0.243 21 N C -0.764 174.736 175.510 -0.018 0.000 1.113 21 N CA 0.257 53.305 53.050 -0.004 0.000 0.980 21 N CB 0.625 39.097 38.487 -0.024 0.000 1.256 21 N HN 0.174 nan 8.380 nan 0.000 0.508 22 T N 0.047 114.590 114.554 -0.018 0.000 2.893 22 T HA 0.184 4.533 4.350 -0.001 0.000 0.337 22 T C -0.596 174.085 174.700 -0.033 0.000 1.587 22 T CA -0.610 61.473 62.100 -0.029 0.000 1.066 22 T CB 0.673 69.523 68.868 -0.031 0.000 1.414 22 T HN 0.177 nan 8.240 nan 0.000 0.488 23 D N 2.024 122.400 120.400 -0.039 0.000 2.340 23 D HA 0.136 4.775 4.640 -0.001 0.000 0.220 23 D C 0.334 176.606 176.300 -0.045 0.000 1.039 23 D CA 0.520 54.494 54.000 -0.043 0.000 0.866 23 D CB 0.431 41.203 40.800 -0.047 0.000 0.913 23 D HN 0.429 nan 8.370 nan 0.000 0.523 24 K N 1.212 121.584 120.400 -0.046 0.000 2.961 24 K HA 0.165 4.484 4.320 -0.001 0.000 0.187 24 K C -1.854 174.718 176.600 -0.047 0.000 1.110 24 K CA -1.267 54.990 56.287 -0.049 0.000 0.968 24 K CB 1.891 34.356 32.500 -0.059 0.000 1.287 24 K HN -0.092 nan 8.250 nan 0.000 0.578 25 P HA -0.143 nan 4.420 nan 0.000 0.216 25 P C 1.423 178.667 177.300 -0.092 0.000 1.153 25 P CA 0.841 63.897 63.100 -0.074 0.000 0.848 25 P CB 0.262 31.922 31.700 -0.067 0.000 0.787 26 V N 0.399 120.281 119.914 -0.053 0.000 2.343 26 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 26 V C 2.794 178.883 176.094 -0.008 0.000 1.051 26 V CA 1.915 64.194 62.300 -0.035 0.000 1.036 26 V CB -1.381 30.454 31.823 0.020 0.000 0.654 26 V HN 0.131 nan 8.190 nan 0.000 0.451 27 Q N -0.345 119.463 119.800 0.014 0.000 2.079 27 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 27 Q C 2.429 178.431 176.000 0.003 0.000 0.974 27 Q CA 1.638 57.469 55.803 0.047 0.000 0.840 27 Q CB -0.415 28.336 28.738 0.021 0.000 0.898 27 Q HN 0.673 nan 8.270 nan 0.000 0.430 28 A N 0.821 123.619 122.820 -0.037 0.000 1.908 28 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 28 A C 2.043 179.572 177.584 -0.091 0.000 1.181 28 A CA 1.199 53.202 52.037 -0.057 0.000 0.627 28 A CB -0.672 18.291 19.000 -0.061 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.445 29 L N -1.315 119.825 121.223 -0.138 0.000 2.141 29 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 29 L C 2.797 179.632 176.870 -0.057 0.000 1.094 29 L CA 1.244 55.980 54.840 -0.174 0.000 0.763 29 L CB -0.430 41.401 42.059 -0.380 0.000 0.908 29 L HN 0.403 nan 8.230 nan 0.000 0.437 30 M N -0.572 119.010 119.600 -0.030 0.000 2.149 30 M HA -0.249 4.230 4.480 -0.001 0.000 0.261 30 M C 2.233 178.527 176.300 -0.009 0.000 1.064 30 M CA 1.833 57.137 55.300 0.006 0.000 1.102 30 M CB -0.285 32.335 32.600 0.034 0.000 1.369 30 M HN 0.095 nan 8.290 nan 0.000 0.408 31 K N 0.401 120.784 120.400 -0.028 0.000 2.057 31 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 31 K C 1.772 178.315 176.600 -0.095 0.000 1.050 31 K CA 1.254 57.516 56.287 -0.043 0.000 0.935 31 K CB -0.243 32.235 32.500 -0.036 0.000 0.715 31 K HN 0.299 nan 8.250 nan 0.000 0.439 32 I N 1.114 121.583 120.570 -0.169 0.000 2.226 32 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 32 I C 2.509 178.397 176.117 -0.381 0.000 1.100 32 I CA 1.154 62.241 61.300 -0.356 0.000 1.374 32 I CB -0.412 37.224 38.000 -0.607 0.000 1.057 32 I HN 0.159 nan 8.210 nan 0.000 0.413 33 A N 0.575 123.305 122.820 -0.151 0.000 1.883 33 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 33 A C 1.976 179.572 177.584 0.020 0.000 1.186 33 A CA 2.225 54.314 52.037 0.086 0.000 0.624 33 A CB -0.698 18.424 19.000 0.204 0.000 0.822 33 A HN 0.369 nan 8.150 nan 0.000 0.444 34 D N -0.785 119.610 120.400 -0.009 0.000 2.149 34 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 34 D C 1.880 178.169 176.300 -0.019 0.000 0.990 34 D CA 1.506 55.503 54.000 -0.006 0.000 0.839 34 D CB -0.241 40.553 40.800 -0.009 0.000 0.948 34 D HN 0.762 nan 8.370 nan 0.000 0.460 35 E N -0.046 120.120 120.200 -0.057 0.000 2.051 35 E HA -0.040 4.310 4.350 -0.001 0.000 0.189 35 E C 1.973 178.542 176.600 -0.051 0.000 0.979 35 E CA 0.392 56.755 56.400 -0.062 0.000 0.803 35 E CB 0.164 29.806 29.700 -0.097 0.000 0.761 35 E HN 0.221 nan 8.360 nan 0.000 0.451 36 L N -0.550 120.630 121.223 -0.073 0.000 2.590 36 L HA 0.293 4.632 4.340 -0.001 0.000 0.227 36 L C 1.169 178.076 176.870 0.062 0.000 1.099 36 L CA 0.259 55.085 54.840 -0.024 0.000 0.872 36 L CB 0.572 42.577 42.059 -0.090 0.000 1.088 36 L HN 0.342 nan 8.230 nan 0.000 0.479 37 G N 1.597 110.443 108.800 0.076 0.000 2.482 37 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.214 37 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.214 37 G C 0.485 175.465 174.900 0.133 0.000 1.271 37 G CA 0.093 45.249 45.100 0.094 0.000 0.944 37 G HN 0.399 nan 8.290 nan 0.000 0.568 38 E N -0.474 119.785 120.200 0.099 0.000 2.338 38 E HA 0.202 4.552 4.350 -0.001 0.000 0.197 38 E C 1.202 177.821 176.600 0.031 0.000 1.007 38 E CA 1.258 57.699 56.400 0.069 0.000 0.849 38 E CB 0.679 30.415 29.700 0.060 0.000 0.774 38 E HN 0.923 nan 8.360 nan 0.000 0.506 39 I N 0.364 120.959 120.570 0.042 0.000 2.680 39 I HA 0.391 4.560 4.170 -0.001 0.000 0.291 39 I C -1.817 174.343 176.117 0.072 0.000 1.244 39 I CA -1.319 59.939 61.300 -0.070 0.000 1.042 39 I CB 1.472 39.303 38.000 -0.281 0.000 1.277 39 I HN 0.063 nan 8.210 nan 0.000 0.423 40 F N 5.399 125.332 119.950 -0.029 0.000 2.601 40 F HA 0.593 5.119 4.527 -0.001 0.000 0.309 40 F C -1.166 174.683 175.800 0.080 0.000 1.089 40 F CA -0.978 57.031 58.000 0.016 0.000 0.940 40 F CB 1.128 40.168 39.000 0.066 0.000 1.273 40 F HN 0.332 nan 8.300 nan 0.000 0.450 41 K N 2.367 122.891 120.400 0.208 0.000 2.185 41 K HA 0.475 4.795 4.320 -0.001 0.000 0.271 41 K C -2.060 174.789 176.600 0.416 0.000 1.013 41 K CA -0.414 55.977 56.287 0.173 0.000 0.943 41 K CB 0.873 33.425 32.500 0.087 0.000 0.998 41 K HN 0.787 nan 8.250 nan 0.000 0.468 42 F N 2.950 123.025 119.950 0.208 0.000 2.579 42 F HA 0.269 4.795 4.527 -0.001 0.000 0.325 42 F C -1.003 174.896 175.800 0.165 0.000 1.162 42 F CA -0.511 57.656 58.000 0.279 0.000 0.946 42 F CB 1.592 40.869 39.000 0.461 0.000 1.211 42 F HN 0.532 nan 8.300 nan 0.000 0.447 43 E N 4.389 124.478 120.200 -0.184 0.000 2.183 43 E HA 0.758 5.108 4.350 -0.001 0.000 0.271 43 E C -1.080 175.419 176.600 -0.169 0.000 0.919 43 E CA -1.036 55.310 56.400 -0.090 0.000 0.781 43 E CB 2.044 31.700 29.700 -0.074 0.000 1.140 43 E HN 0.629 nan 8.360 nan 0.000 0.402 44 A N 3.426 126.257 122.820 0.017 0.000 2.430 44 A HA 0.628 4.947 4.320 -0.001 0.000 0.300 44 A C -2.569 175.042 177.584 0.044 0.000 1.124 44 A CA -1.979 50.085 52.037 0.045 0.000 0.766 44 A CB 0.817 19.912 19.000 0.160 0.000 1.328 44 A HN 0.361 nan 8.150 nan 0.000 0.424 45 P HA 0.107 nan 4.420 nan 0.000 0.249 45 P C 1.039 178.365 177.300 0.043 0.000 1.140 45 P CA 2.631 65.754 63.100 0.038 0.000 0.803 45 P CB -0.068 31.657 31.700 0.042 0.000 0.745 46 G N 2.684 111.504 108.800 0.032 0.000 2.241 46 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.244 46 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.244 46 G C 0.083 175.002 174.900 0.032 0.000 0.998 46 G CA 0.118 45.235 45.100 0.030 0.000 0.621 46 G HN 0.759 nan 8.290 nan 0.000 0.519 47 R N -1.218 119.310 120.500 0.047 0.000 2.771 47 R HA 0.859 5.198 4.340 -0.001 0.000 0.274 47 R C -1.579 174.764 176.300 0.071 0.000 0.987 47 R CA -0.580 55.552 56.100 0.054 0.000 0.908 47 R CB 2.667 33.005 30.300 0.064 0.000 1.213 47 R HN 0.879 nan 8.270 nan 0.000 0.468 48 V N 0.633 120.584 119.914 0.061 0.000 2.851 48 V HA 0.679 4.798 4.120 -0.001 0.000 0.307 48 V C -1.528 174.587 176.094 0.035 0.000 1.129 48 V CA -0.081 62.258 62.300 0.065 0.000 0.932 48 V CB 2.357 34.202 31.823 0.037 0.000 1.024 48 V HN 1.056 nan 8.190 nan 0.000 0.426 49 T N 5.370 119.943 114.554 0.033 0.000 2.816 49 T HA 0.696 5.046 4.350 -0.001 0.000 0.299 49 T C -1.360 173.235 174.700 -0.174 0.000 1.230 49 T CA -0.679 61.352 62.100 -0.115 0.000 1.007 49 T CB 1.842 70.567 68.868 -0.237 0.000 1.289 49 T HN 0.829 nan 8.240 nan 0.000 0.508 50 R N 1.370 121.670 120.500 -0.333 0.000 2.439 50 R HA 0.501 4.841 4.340 -0.001 0.000 0.310 50 R C -1.472 174.471 176.300 -0.594 0.000 0.955 50 R CA -0.540 55.348 56.100 -0.354 0.000 0.853 50 R CB 1.188 31.335 30.300 -0.256 0.000 1.171 50 R HN 0.509 nan 8.270 nan 0.000 0.449 51 Y N 3.569 123.485 120.300 -0.641 0.000 2.350 51 Y HA 0.296 4.845 4.550 -0.001 0.000 0.340 51 Y C 0.126 175.696 175.900 -0.550 0.000 1.006 51 Y CA -0.446 57.221 58.100 -0.722 0.000 1.166 51 Y CB 0.830 38.576 38.460 -1.190 0.000 1.168 51 Y HN 0.250 nan 8.280 nan 0.000 0.502 52 L N 2.641 123.695 121.223 -0.282 0.000 2.309 52 L HA 0.453 4.792 4.340 -0.001 0.000 0.282 52 L C 0.446 177.237 176.870 -0.132 0.000 1.036 52 L CA -0.282 54.434 54.840 -0.206 0.000 0.806 52 L CB 1.606 43.519 42.059 -0.244 0.000 1.220 52 L HN 0.629 nan 8.230 nan 0.000 0.429 53 S N -0.634 115.030 115.700 -0.061 0.000 2.728 53 S HA 0.073 4.542 4.470 -0.001 0.000 0.257 53 S C 0.304 174.912 174.600 0.013 0.000 1.060 53 S CA -0.399 57.790 58.200 -0.018 0.000 1.126 53 S CB 0.745 63.966 63.200 0.036 0.000 1.099 53 S HN 0.754 nan 8.310 nan 0.000 0.617 54 S N 1.099 116.806 115.700 0.011 0.000 2.549 54 S HA 0.419 4.888 4.470 -0.001 0.000 0.297 54 S C 0.729 175.354 174.600 0.041 0.000 1.115 54 S CA -0.587 57.638 58.200 0.041 0.000 1.059 54 S CB 1.609 64.835 63.200 0.043 0.000 1.046 54 S HN 0.080 nan 8.310 nan 0.000 0.506 55 Q N 1.893 121.738 119.800 0.073 0.000 2.135 55 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 55 Q C 2.099 178.132 176.000 0.054 0.000 0.981 55 Q CA 2.130 57.982 55.803 0.082 0.000 0.856 55 Q CB -0.226 28.563 28.738 0.085 0.000 0.902 55 Q HN 0.953 nan 8.270 nan 0.000 0.425 56 R N -0.523 120.000 120.500 0.039 0.000 2.092 56 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 56 R C 2.375 178.685 176.300 0.016 0.000 1.119 56 R CA 1.515 57.634 56.100 0.032 0.000 0.970 56 R CB -0.650 29.670 30.300 0.033 0.000 0.864 56 R HN 0.228 nan 8.270 nan 0.000 0.440 57 L N 0.271 121.495 121.223 0.003 0.000 2.179 57 L HA 0.055 4.395 4.340 -0.001 0.000 0.208 57 L C 2.419 179.226 176.870 -0.104 0.000 1.096 57 L CA 0.770 55.589 54.840 -0.035 0.000 0.779 57 L CB -0.209 41.829 42.059 -0.036 0.000 0.922 57 L HN 0.178 nan 8.230 nan 0.000 0.443 58 I N -0.084 120.433 120.570 -0.089 0.000 2.406 58 I HA -0.247 3.922 4.170 -0.001 0.000 0.249 58 I C 2.896 178.923 176.117 -0.151 0.000 1.122 58 I CA 0.981 62.203 61.300 -0.130 0.000 1.431 58 I CB -0.224 37.730 38.000 -0.077 0.000 1.087 58 I HN 0.200 nan 8.210 nan 0.000 0.424 59 K N 0.401 120.749 120.400 -0.087 0.000 2.103 59 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 59 K C 1.618 178.096 176.600 -0.205 0.000 1.048 59 K CA 1.608 57.789 56.287 -0.175 0.000 0.930 59 K CB -1.082 31.476 32.500 0.096 0.000 0.716 59 K HN 0.515 nan 8.250 nan 0.000 0.444 60 E N 0.442 120.582 120.200 -0.101 0.000 2.047 60 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 60 E C 2.366 178.909 176.600 -0.096 0.000 0.987 60 E CA 1.138 57.514 56.400 -0.041 0.000 0.799 60 E CB -0.385 29.317 29.700 0.004 0.000 0.752 60 E HN 0.638 nan 8.360 nan 0.000 0.449 61 A N 0.500 123.116 122.820 -0.340 0.000 2.024 61 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 61 A C 2.181 179.600 177.584 -0.275 0.000 1.164 61 A CA 1.012 52.650 52.037 -0.665 0.000 0.643 61 A CB -0.592 18.047 19.000 -0.602 0.000 0.806 61 A HN 0.359 nan 8.150 nan 0.000 0.451 62 C N 0.552 119.725 119.300 -0.212 0.000 2.539 62 C HA 0.076 4.536 4.460 -0.001 0.000 0.271 62 C C 0.821 175.762 174.990 -0.081 0.000 1.412 62 C CA -0.344 58.569 59.018 -0.175 0.000 1.729 62 C CB -1.610 25.862 27.740 -0.446 0.000 1.739 62 C HN 0.532 nan 8.230 nan 0.000 0.570 63 D N 1.307 121.725 120.400 0.029 0.000 2.359 63 D HA 0.024 4.663 4.640 -0.001 0.000 0.250 63 D C 1.069 177.432 176.300 0.105 0.000 1.264 63 D CA 0.260 54.312 54.000 0.088 0.000 0.911 63 D CB 0.303 41.183 40.800 0.133 0.000 1.056 63 D HN 0.459 nan 8.370 nan 0.000 0.499 64 E N 1.236 121.463 120.200 0.045 0.000 2.338 64 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 64 E C 1.695 178.274 176.600 -0.034 0.000 1.007 64 E CA 0.603 57.005 56.400 0.004 0.000 0.849 64 E CB 0.202 29.899 29.700 -0.006 0.000 0.774 64 E HN 0.516 nan 8.360 nan 0.000 0.506 65 S N 0.293 115.975 115.700 -0.030 0.000 2.481 65 S HA -0.036 4.434 4.470 -0.001 0.000 0.231 65 S C 1.767 176.281 174.600 -0.144 0.000 0.996 65 S CA 0.415 58.577 58.200 -0.063 0.000 0.942 65 S CB 0.152 63.330 63.200 -0.038 0.000 0.768 65 S HN 0.162 nan 8.310 nan 0.000 0.520 66 R N -1.124 119.249 120.500 -0.211 0.000 2.287 66 R HA 0.414 4.754 4.340 -0.001 0.000 0.197 66 R C -0.817 174.971 176.300 -0.855 0.000 0.900 66 R CA 0.193 55.974 56.100 -0.533 0.000 1.052 66 R CB 0.453 30.368 30.300 -0.641 0.000 1.117 66 R HN 0.383 nan 8.270 nan 0.000 0.568 67 F N 0.163 120.011 119.950 -0.169 0.000 2.556 67 F HA 0.360 4.887 4.527 -0.001 0.000 0.314 67 F C -0.291 175.325 175.800 -0.307 0.000 1.106 67 F CA -1.344 56.503 58.000 -0.255 0.000 0.911 67 F CB 1.876 40.772 39.000 -0.174 0.000 1.190 67 F HN -0.238 nan 8.300 nan 0.000 0.448 68 D N 1.020 121.200 120.400 -0.367 0.000 2.497 68 D HA 0.257 4.896 4.640 -0.001 0.000 0.243 68 D C -1.052 175.139 176.300 -0.181 0.000 1.039 68 D CA -0.860 52.956 54.000 -0.306 0.000 1.052 68 D CB 1.716 42.308 40.800 -0.347 0.000 1.344 68 D HN 0.476 nan 8.370 nan 0.000 0.553 69 K N 1.391 121.744 120.400 -0.079 0.000 2.447 69 K HA 0.091 4.411 4.320 -0.001 0.000 0.281 69 K C -0.522 176.174 176.600 0.160 0.000 1.031 69 K CA -0.133 56.133 56.287 -0.034 0.000 1.019 69 K CB 0.198 32.576 32.500 -0.203 0.000 0.918 69 K HN 0.336 nan 8.250 nan 0.000 0.476 70 N N 3.852 122.640 118.700 0.147 0.000 2.456 70 N HA 0.245 4.985 4.740 -0.001 0.000 0.296 70 N C -1.234 174.119 175.510 -0.262 0.000 1.102 70 N CA -0.646 52.505 53.050 0.168 0.000 0.924 70 N CB 0.826 39.475 38.487 0.270 0.000 1.186 70 N HN 0.479 nan 8.380 nan 0.000 0.492 71 L N 2.511 123.371 121.223 -0.606 0.000 2.261 71 L HA 0.320 4.659 4.340 -0.001 0.000 0.289 71 L C 0.688 177.388 176.870 -0.284 0.000 1.059 71 L CA -0.706 53.771 54.840 -0.605 0.000 0.816 71 L CB 0.491 41.994 42.059 -0.928 0.000 1.191 71 L HN 0.645 nan 8.230 nan 0.000 0.431 72 S N 1.944 117.519 115.700 -0.209 0.000 2.606 72 S HA 0.060 4.530 4.470 -0.001 0.000 0.257 72 S C 0.965 175.500 174.600 -0.109 0.000 1.327 72 S CA -0.633 57.498 58.200 -0.114 0.000 0.984 72 S CB 1.028 64.179 63.200 -0.082 0.000 0.941 72 S HN 0.554 nan 8.310 nan 0.000 0.576 73 Q N 0.617 120.384 119.800 -0.055 0.000 2.112 73 Q HA -0.140 4.200 4.340 -0.001 0.000 0.206 73 Q C 2.606 178.592 176.000 -0.024 0.000 0.987 73 Q CA 2.093 57.855 55.803 -0.067 0.000 0.858 73 Q CB -1.391 27.368 28.738 0.035 0.000 0.905 73 Q HN 0.909 nan 8.270 nan 0.000 0.420 74 A N 0.714 123.584 122.820 0.084 0.000 1.908 74 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 74 A C 2.203 179.840 177.584 0.089 0.000 1.181 74 A CA 1.285 53.424 52.037 0.170 0.000 0.627 74 A CB -0.705 18.365 19.000 0.116 0.000 0.818 74 A HN 0.358 nan 8.150 nan 0.000 0.445 75 L N -0.966 120.226 121.223 -0.051 0.000 2.141 75 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 75 L C 2.412 179.155 176.870 -0.212 0.000 1.094 75 L CA 1.414 56.164 54.840 -0.151 0.000 0.763 75 L CB -0.591 41.279 42.059 -0.315 0.000 0.908 75 L HN 0.416 nan 8.230 nan 0.000 0.437 76 K N -0.132 120.122 120.400 -0.243 0.000 2.147 76 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 76 K C 2.016 178.454 176.600 -0.271 0.000 1.049 76 K CA 1.314 57.425 56.287 -0.294 0.000 0.936 76 K CB -0.157 32.139 32.500 -0.339 0.000 0.722 76 K HN 0.113 nan 8.250 nan 0.000 0.446 77 F N 0.627 120.570 119.950 -0.012 0.000 2.128 77 F HA -0.148 4.379 4.527 -0.001 0.000 0.295 77 F C 2.287 178.047 175.800 -0.067 0.000 1.100 77 F CA 0.686 58.738 58.000 0.087 0.000 1.260 77 F CB -0.864 38.230 39.000 0.156 0.000 1.009 77 F HN -0.270 nan 8.300 nan 0.000 0.476 78 V N 0.264 120.140 119.914 -0.064 0.000 2.568 78 V HA -0.292 3.827 4.120 -0.001 0.000 0.253 78 V C 2.462 178.094 176.094 -0.771 0.000 1.072 78 V CA 1.889 63.792 62.300 -0.661 0.000 1.084 78 V CB -0.807 30.855 31.823 -0.268 0.000 0.676 78 V HN 0.278 nan 8.190 nan 0.000 0.469 79 R N 0.113 120.387 120.500 -0.377 0.000 2.148 79 R HA -0.157 4.183 4.340 -0.001 0.000 0.227 79 R C 1.902 178.048 176.300 -0.257 0.000 1.103 79 R CA 1.392 57.298 56.100 -0.322 0.000 0.983 79 R CB -0.253 29.895 30.300 -0.254 0.000 0.874 79 R HN 0.513 nan 8.270 nan 0.000 0.451 80 D N 0.039 120.350 120.400 -0.147 0.000 2.158 80 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 80 D C 1.375 177.746 176.300 0.119 0.000 0.995 80 D CA 1.607 55.623 54.000 0.027 0.000 0.846 80 D CB -0.102 40.798 40.800 0.167 0.000 0.941 80 D HN 0.509 nan 8.370 nan 0.000 0.456 81 F N -2.056 117.952 119.950 0.098 0.000 2.740 81 F HA 0.586 5.112 4.527 -0.001 0.000 0.304 81 F C 1.778 177.694 175.800 0.193 0.000 1.098 81 F CA -0.179 57.912 58.000 0.152 0.000 1.258 81 F CB -0.087 38.988 39.000 0.126 0.000 1.061 81 F HN -0.101 nan 8.300 nan 0.000 0.598 82 A N 0.803 123.529 122.820 -0.156 0.000 2.267 82 A HA 0.598 4.917 4.320 -0.001 0.000 0.213 82 A C 1.867 179.215 177.584 -0.394 0.000 1.192 82 A CA 0.534 52.541 52.037 -0.050 0.000 0.851 82 A CB -1.163 17.796 19.000 -0.068 0.000 0.881 82 A HN 0.724 nan 8.150 nan 0.000 0.494 83 G N 1.405 109.735 108.800 -0.783 0.000 2.634 83 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.309 83 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.309 83 G C 0.191 174.714 174.900 -0.628 0.000 1.265 83 G CA 0.622 44.948 45.100 -1.289 0.000 0.998 83 G HN 0.947 nan 8.290 nan 0.000 0.551 84 D N 1.609 121.727 120.400 -0.470 0.000 2.889 84 D HA 0.468 5.108 4.640 -0.001 0.000 0.243 84 D C 1.042 177.370 176.300 0.047 0.000 1.270 84 D CA 0.681 54.624 54.000 -0.096 0.000 0.838 84 D CB -0.413 40.410 40.800 0.039 0.000 1.040 84 D HN 0.812 nan 8.370 nan 0.000 0.480 85 G N -0.017 108.798 108.800 0.026 0.000 2.667 85 G HA2 0.187 4.147 3.960 -0.001 0.000 0.250 85 G HA3 0.187 4.147 3.960 -0.001 0.000 0.250 85 G C 1.148 176.156 174.900 0.181 0.000 1.212 85 G CA -0.711 44.495 45.100 0.177 0.000 0.874 85 G HN 0.276 nan 8.290 nan 0.000 0.561 86 L N -0.453 120.917 121.223 0.244 0.000 2.051 86 L HA -0.196 4.143 4.340 -0.001 0.000 0.214 86 L C 2.480 179.508 176.870 0.264 0.000 1.076 86 L CA 1.618 56.645 54.840 0.311 0.000 0.758 86 L CB -0.312 41.917 42.059 0.283 0.000 0.890 86 L HN 0.630 nan 8.230 nan 0.000 0.433 87 F N 0.243 120.187 119.950 -0.010 0.000 2.293 87 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 87 F C 2.260 177.971 175.800 -0.149 0.000 1.089 87 F CA 1.387 59.334 58.000 -0.088 0.000 1.377 87 F CB 0.179 39.105 39.000 -0.125 0.000 1.051 87 F HN 0.046 nan 8.300 nan 0.000 0.511 88 T N -1.914 112.545 114.554 -0.159 0.000 3.174 88 T HA 0.251 4.601 4.350 -0.001 0.000 0.269 88 T C 0.355 174.841 174.700 -0.358 0.000 1.017 88 T CA 0.050 61.946 62.100 -0.341 0.000 0.899 88 T CB -0.664 68.049 68.868 -0.259 0.000 1.077 88 T HN 0.139 nan 8.240 nan 0.000 0.552 89 S N 0.246 115.809 115.700 -0.229 0.000 2.616 89 S HA 0.616 5.085 4.470 -0.001 0.000 0.277 89 S C -0.527 173.874 174.600 -0.332 0.000 1.234 89 S CA -1.155 56.941 58.200 -0.172 0.000 1.028 89 S CB 0.529 63.789 63.200 0.100 0.000 0.988 89 S HN 0.499 nan 8.310 nan 0.000 0.522 90 W N 1.046 122.197 121.300 -0.249 0.000 2.202 90 W HA 0.295 4.955 4.660 -0.001 0.000 0.332 90 W C 1.655 177.917 176.519 -0.428 0.000 1.263 90 W CA -0.435 56.661 57.345 -0.415 0.000 1.223 90 W CB -0.008 29.014 29.460 -0.730 0.000 1.128 90 W HN 0.734 nan 8.180 nan 0.000 0.573 91 T N 0.560 114.982 114.554 -0.219 0.000 2.759 91 T HA -0.293 4.056 4.350 -0.001 0.000 0.269 91 T C 1.234 175.952 174.700 0.030 0.000 1.042 91 T CA 2.119 64.032 62.100 -0.312 0.000 1.140 91 T CB -0.457 68.201 68.868 -0.349 0.000 0.864 91 T HN 0.580 nan 8.240 nan 0.000 0.455 92 H N 0.461 119.628 119.070 0.160 0.000 2.547 92 H HA 0.403 4.959 4.556 -0.001 0.000 0.266 92 H C 0.538 175.963 175.328 0.162 0.000 0.988 92 H CA -0.133 56.002 56.048 0.144 0.000 1.147 92 H CB -0.403 29.408 29.762 0.082 0.000 1.365 92 H HN 0.310 nan 8.280 nan 0.000 0.589 93 E N 0.878 121.115 120.200 0.061 0.000 2.289 93 E HA 0.177 4.526 4.350 -0.001 0.000 0.278 93 E C 1.297 178.025 176.600 0.213 0.000 1.032 93 E CA 0.233 56.727 56.400 0.156 0.000 0.854 93 E CB 1.041 30.833 29.700 0.153 0.000 1.046 93 E HN 0.596 nan 8.360 nan 0.000 0.409 94 K N 3.413 123.918 120.400 0.176 0.000 2.074 94 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 94 K C 1.391 178.079 176.600 0.147 0.000 1.048 94 K CA 1.888 58.267 56.287 0.153 0.000 0.926 94 K CB -0.723 31.847 32.500 0.116 0.000 0.713 94 K HN 0.402 nan 8.250 nan 0.000 0.444 95 N N -1.127 117.664 118.700 0.151 0.000 2.364 95 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 95 N C 1.530 177.117 175.510 0.128 0.000 1.022 95 N CA 1.247 54.377 53.050 0.133 0.000 0.883 95 N CB -0.308 38.269 38.487 0.151 0.000 0.965 95 N HN 0.743 nan 8.380 nan 0.000 0.438 96 W N 2.395 123.744 121.300 0.082 0.000 2.348 96 W HA -0.193 4.466 4.660 -0.001 0.000 0.324 96 W C 2.464 179.053 176.519 0.117 0.000 1.209 96 W CA 1.728 59.120 57.345 0.077 0.000 1.275 96 W CB -0.478 28.999 29.460 0.027 0.000 1.175 96 W HN -0.132 nan 8.180 nan 0.000 0.461 97 K N 0.974 121.260 120.400 -0.190 0.000 2.097 97 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 97 K C 2.141 178.588 176.600 -0.255 0.000 1.049 97 K CA 1.973 57.999 56.287 -0.435 0.000 0.933 97 K CB -0.610 31.918 32.500 0.048 0.000 0.717 97 K HN 0.120 nan 8.250 nan 0.000 0.442 98 K N -0.311 120.029 120.400 -0.100 0.000 2.000 98 K HA -0.199 4.121 4.320 -0.001 0.000 0.218 98 K C 1.938 178.490 176.600 -0.079 0.000 1.053 98 K CA 1.875 58.132 56.287 -0.049 0.000 0.946 98 K CB -0.447 32.061 32.500 0.014 0.000 0.723 98 K HN 0.209 nan 8.250 nan 0.000 0.446 99 A N 0.166 122.938 122.820 -0.079 0.000 1.972 99 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 99 A C 1.938 179.468 177.584 -0.091 0.000 1.169 99 A CA 2.016 54.031 52.037 -0.037 0.000 0.635 99 A CB -0.906 18.124 19.000 0.050 0.000 0.810 99 A HN 0.655 nan 8.150 nan 0.000 0.446 100 H N 0.749 119.587 119.070 -0.387 0.000 2.290 100 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 100 H C 1.963 177.168 175.328 -0.204 0.000 1.087 100 H CA 2.280 58.091 56.048 -0.395 0.000 1.291 100 H CB -0.136 29.084 29.762 -0.903 0.000 1.369 100 H HN 0.414 nan 8.280 nan 0.000 0.492 101 N N 0.216 118.761 118.700 -0.258 0.000 2.120 101 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 101 N C 2.184 177.594 175.510 -0.166 0.000 1.024 101 N CA 1.500 54.427 53.050 -0.205 0.000 0.852 101 N CB -0.276 38.160 38.487 -0.086 0.000 1.003 101 N HN 0.449 nan 8.380 nan 0.000 0.424 102 I N 0.536 121.039 120.570 -0.112 0.000 2.315 102 I HA -0.182 3.987 4.170 -0.001 0.000 0.248 102 I C 1.717 177.768 176.117 -0.109 0.000 1.117 102 I CA 0.951 62.211 61.300 -0.067 0.000 1.404 102 I CB -0.000 37.991 38.000 -0.014 0.000 1.071 102 I HN 0.052 nan 8.210 nan 0.000 0.419 103 L N -0.938 120.218 121.223 -0.111 0.000 2.463 103 L HA 0.000 4.339 4.340 -0.001 0.000 0.219 103 L C 2.218 179.039 176.870 -0.082 0.000 1.088 103 L CA -0.074 54.706 54.840 -0.099 0.000 0.849 103 L CB -0.188 41.891 42.059 0.034 0.000 1.012 103 L HN 0.189 nan 8.230 nan 0.000 0.468 104 L N 1.823 122.968 121.223 -0.130 0.000 2.081 104 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 104 L C -0.507 176.327 176.870 -0.060 0.000 1.080 104 L CA 2.244 57.039 54.840 -0.074 0.000 0.754 104 L CB -1.310 40.575 42.059 -0.288 0.000 0.893 104 L HN 0.113 nan 8.230 nan 0.000 0.433 105 P HA -0.076 nan 4.420 nan 0.000 0.222 105 P C 1.606 178.712 177.300 -0.322 0.000 1.147 105 P CA 1.251 64.198 63.100 -0.255 0.000 0.790 105 P CB -0.085 31.410 31.700 -0.342 0.000 0.780 106 S N -1.648 113.771 115.700 -0.468 0.000 2.547 106 S HA -0.007 4.463 4.470 -0.001 0.000 0.235 106 S C 0.675 174.932 174.600 -0.572 0.000 0.980 106 S CA 0.854 58.737 58.200 -0.529 0.000 0.941 106 S CB -0.825 61.972 63.200 -0.672 0.000 0.763 106 S HN 0.209 nan 8.310 nan 0.000 0.532 107 F N 1.422 121.394 119.950 0.036 0.000 2.764 107 F HA 0.264 4.790 4.527 -0.001 0.000 0.310 107 F C 0.955 176.795 175.800 0.066 0.000 1.124 107 F CA -0.704 57.378 58.000 0.137 0.000 1.252 107 F CB 0.064 39.148 39.000 0.140 0.000 1.010 107 F HN -0.014 nan 8.300 nan 0.000 0.518 108 S N 0.013 115.758 115.700 0.074 0.000 2.585 108 S HA 0.198 4.668 4.470 -0.001 0.000 0.273 108 S C 0.129 174.731 174.600 0.003 0.000 1.339 108 S CA -0.929 57.287 58.200 0.027 0.000 1.028 108 S CB 0.809 63.986 63.200 -0.039 0.000 0.906 108 S HN 0.129 nan 8.310 nan 0.000 0.528 109 Q N 1.994 121.803 119.800 0.016 0.000 2.271 109 Q HA 0.375 4.715 4.340 -0.001 0.000 0.273 109 Q C 1.167 177.104 176.000 -0.105 0.000 1.051 109 Q CA 1.110 56.908 55.803 -0.009 0.000 0.901 109 Q CB 0.395 29.158 28.738 0.042 0.000 1.174 109 Q HN 1.145 nan 8.270 nan 0.000 0.385 110 Q N 1.299 120.969 119.800 -0.217 0.000 7.942 110 Q HA -0.154 4.185 4.340 -0.001 0.000 0.369 110 Q C 1.468 177.279 176.000 -0.316 0.000 0.954 110 Q CA 1.498 57.149 55.803 -0.252 0.000 0.539 110 Q CB -1.960 26.680 28.738 -0.163 0.000 0.156 110 Q HN 0.703 nan 8.270 nan 0.000 0.898 111 A N 0.348 122.977 122.820 -0.318 0.000 1.933 111 A HA 0.094 4.413 4.320 -0.001 0.000 0.218 111 A C 2.276 179.354 177.584 -0.844 0.000 1.175 111 A CA 2.599 54.311 52.037 -0.541 0.000 0.628 111 A CB -0.367 18.374 19.000 -0.432 0.000 0.814 111 A HN 0.794 nan 8.150 nan 0.000 0.444 112 M N -0.061 119.285 119.600 -0.424 0.000 2.117 112 M HA -0.120 4.360 4.480 -0.001 0.000 0.262 112 M C 2.186 178.319 176.300 -0.279 0.000 1.065 112 M CA 1.753 56.944 55.300 -0.182 0.000 1.114 112 M CB -1.116 31.519 32.600 0.059 0.000 1.361 112 M HN 0.394 nan 8.290 nan 0.000 0.408 113 K N -0.356 119.696 120.400 -0.581 0.000 2.147 113 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 113 K C 2.163 178.555 176.600 -0.348 0.000 1.049 113 K CA 1.110 56.911 56.287 -0.810 0.000 0.936 113 K CB -1.556 30.448 32.500 -0.826 0.000 0.722 113 K HN 0.692 nan 8.250 nan 0.000 0.446 114 G N -0.835 107.752 108.800 -0.354 0.000 2.534 114 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 114 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 114 G C 1.155 175.989 174.900 -0.110 0.000 1.128 114 G CA 0.412 45.360 45.100 -0.254 0.000 0.784 114 G HN 0.456 nan 8.290 nan 0.000 0.542 115 Y N -0.647 119.658 120.300 0.009 0.000 2.490 115 Y HA 0.116 4.665 4.550 -0.001 0.000 0.285 115 Y C 2.347 178.297 175.900 0.084 0.000 1.117 115 Y CA -0.333 57.797 58.100 0.050 0.000 1.262 115 Y CB -0.752 37.737 38.460 0.047 0.000 1.043 115 Y HN 0.349 nan 8.280 nan 0.000 0.553 116 H N 0.312 119.492 119.070 0.183 0.000 2.319 116 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 116 H C 2.155 177.587 175.328 0.174 0.000 1.092 116 H CA 1.637 57.827 56.048 0.237 0.000 1.302 116 H CB -0.004 29.958 29.762 0.334 0.000 1.373 116 H HN 0.305 nan 8.280 nan 0.000 0.497 117 A N 1.080 123.999 122.820 0.165 0.000 1.883 117 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 117 A C 2.739 180.343 177.584 0.032 0.000 1.186 117 A CA 2.070 54.157 52.037 0.082 0.000 0.624 117 A CB -0.785 18.277 19.000 0.103 0.000 0.822 117 A HN 0.493 nan 8.150 nan 0.000 0.444 118 M N -1.329 118.314 119.600 0.071 0.000 2.175 118 M HA -0.107 4.373 4.480 -0.001 0.000 0.264 118 M C 2.385 178.713 176.300 0.046 0.000 1.063 118 M CA 1.488 56.831 55.300 0.072 0.000 1.119 118 M CB -0.425 32.243 32.600 0.113 0.000 1.377 118 M HN 0.414 nan 8.290 nan 0.000 0.415 119 M N -0.465 119.145 119.600 0.017 0.000 2.080 119 M HA -0.197 4.283 4.480 -0.001 0.000 0.260 119 M C 2.173 178.433 176.300 -0.068 0.000 1.068 119 M CA 1.384 56.668 55.300 -0.027 0.000 1.109 119 M CB -0.552 32.017 32.600 -0.051 0.000 1.342 119 M HN 0.119 nan 8.290 nan 0.000 0.405 120 V N 0.560 120.385 119.914 -0.150 0.000 2.392 120 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 120 V C 2.154 178.219 176.094 -0.049 0.000 1.059 120 V CA 1.980 64.205 62.300 -0.125 0.000 1.051 120 V CB -0.845 30.889 31.823 -0.149 0.000 0.658 120 V HN 0.531 nan 8.190 nan 0.000 0.455 121 D N 0.481 120.871 120.400 -0.016 0.000 2.087 121 D HA -0.187 4.452 4.640 -0.001 0.000 0.192 121 D C 2.087 178.399 176.300 0.020 0.000 0.993 121 D CA 1.713 55.719 54.000 0.011 0.000 0.828 121 D CB -0.008 40.815 40.800 0.037 0.000 0.968 121 D HN 0.320 nan 8.370 nan 0.000 0.448 122 I N 1.413 122.016 120.570 0.055 0.000 2.286 122 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 122 I C 2.738 178.872 176.117 0.028 0.000 1.115 122 I CA 0.892 62.257 61.300 0.109 0.000 1.392 122 I CB -1.702 36.401 38.000 0.171 0.000 1.065 122 I HN -0.021 nan 8.210 nan 0.000 0.418 123 A N 1.021 123.830 122.820 -0.017 0.000 1.902 123 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 123 A C 2.575 180.067 177.584 -0.152 0.000 1.181 123 A CA 1.802 53.794 52.037 -0.074 0.000 0.623 123 A CB -1.010 17.959 19.000 -0.051 0.000 0.818 123 A HN 0.239 nan 8.150 nan 0.000 0.443 124 V N 0.140 119.978 119.914 -0.126 0.000 2.332 124 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 124 V C 2.659 178.606 176.094 -0.245 0.000 1.055 124 V CA 2.314 64.518 62.300 -0.160 0.000 1.038 124 V CB -0.939 30.824 31.823 -0.100 0.000 0.651 124 V HN 0.640 nan 8.190 nan 0.000 0.450 125 Q N -0.908 118.733 119.800 -0.265 0.000 2.096 125 Q HA -0.244 4.096 4.340 -0.001 0.000 0.204 125 Q C 2.293 177.739 176.000 -0.924 0.000 0.982 125 Q CA 1.829 57.358 55.803 -0.455 0.000 0.850 125 Q CB -0.336 28.227 28.738 -0.291 0.000 0.901 125 Q HN 0.552 nan 8.270 nan 0.000 0.422 126 L N 0.215 120.869 121.223 -0.948 0.000 1.989 126 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 126 L C 2.173 178.526 176.870 -0.861 0.000 1.071 126 L CA 1.540 55.728 54.840 -1.087 0.000 0.749 126 L CB -0.570 41.092 42.059 -0.662 0.000 0.890 126 L HN -0.026 nan 8.230 nan 0.000 0.431 127 V N -0.513 119.103 119.914 -0.497 0.000 2.343 127 V HA -0.328 3.791 4.120 -0.001 0.000 0.247 127 V C 2.583 178.622 176.094 -0.092 0.000 1.051 127 V CA 2.050 64.242 62.300 -0.180 0.000 1.036 127 V CB -0.661 31.066 31.823 -0.161 0.000 0.654 127 V HN 0.567 nan 8.190 nan 0.000 0.451 128 Q N -0.380 119.286 119.800 -0.224 0.000 2.124 128 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 128 Q C 2.383 178.305 176.000 -0.130 0.000 0.977 128 Q CA 1.725 57.434 55.803 -0.156 0.000 0.850 128 Q CB -0.187 28.445 28.738 -0.177 0.000 0.901 128 Q HN 0.602 nan 8.270 nan 0.000 0.429 129 K N -0.052 120.191 120.400 -0.260 0.000 2.009 129 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 129 K C 1.592 178.253 176.600 0.101 0.000 1.049 129 K CA 1.500 57.701 56.287 -0.144 0.000 0.929 129 K CB -0.041 32.308 32.500 -0.252 0.000 0.714 129 K HN 0.224 nan 8.250 nan 0.000 0.440 130 W N 1.930 123.152 121.300 -0.130 0.000 2.402 130 W HA -0.051 4.608 4.660 -0.001 0.000 0.286 130 W C 1.927 178.462 176.519 0.027 0.000 1.221 130 W CA 0.351 57.594 57.345 -0.169 0.000 1.257 130 W CB -0.694 28.446 29.460 -0.534 0.000 1.120 130 W HN 0.216 nan 8.180 nan 0.000 0.551 131 E N 0.260 120.694 120.200 0.391 0.000 2.160 131 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 131 E C 1.816 178.492 176.600 0.126 0.000 0.991 131 E CA 1.164 57.727 56.400 0.273 0.000 0.810 131 E CB -0.385 29.389 29.700 0.124 0.000 0.742 131 E HN 0.382 nan 8.360 nan 0.000 0.466 132 R N 0.217 120.765 120.500 0.080 0.000 2.310 132 R HA 0.187 4.527 4.340 -0.001 0.000 0.202 132 R C 0.644 176.956 176.300 0.020 0.000 0.933 132 R CA -0.173 55.945 56.100 0.030 0.000 1.054 132 R CB 0.110 30.409 30.300 -0.001 0.000 0.985 132 R HN 0.043 nan 8.270 nan 0.000 0.489 133 L N 1.815 123.056 121.223 0.029 0.000 2.439 133 L HA 0.065 4.404 4.340 -0.001 0.000 0.269 133 L C 0.439 177.297 176.870 -0.020 0.000 1.179 133 L CA -0.198 54.633 54.840 -0.015 0.000 0.828 133 L CB 0.217 42.242 42.059 -0.058 0.000 1.106 133 L HN 0.136 nan 8.230 nan 0.000 0.467 134 N N 1.128 119.809 118.700 -0.032 0.000 2.445 134 N HA 0.134 4.874 4.740 -0.001 0.000 0.264 134 N C 0.837 176.324 175.510 -0.038 0.000 1.227 134 N CA 0.155 53.188 53.050 -0.027 0.000 0.963 134 N CB 1.190 39.663 38.487 -0.024 0.000 1.188 134 N HN 0.734 nan 8.380 nan 0.000 0.491 135 A N 0.868 123.670 122.820 -0.029 0.000 1.948 135 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 135 A C 1.382 178.941 177.584 -0.042 0.000 1.177 135 A CA 1.913 53.930 52.037 -0.034 0.000 0.636 135 A CB -0.557 18.430 19.000 -0.022 0.000 0.815 135 A HN 0.846 nan 8.150 nan 0.000 0.449 136 D N -0.345 120.036 120.400 -0.031 0.000 2.378 136 D HA -0.022 4.617 4.640 -0.001 0.000 0.227 136 D C 0.287 176.573 176.300 -0.024 0.000 1.012 136 D CA 0.310 54.298 54.000 -0.021 0.000 0.905 136 D CB -0.088 40.707 40.800 -0.008 0.000 0.895 136 D HN 0.609 nan 8.370 nan 0.000 0.532 137 E N 0.195 120.357 120.200 -0.063 0.000 2.232 137 E HA 0.278 4.628 4.350 -0.001 0.000 0.264 137 E C 0.062 176.578 176.600 -0.139 0.000 0.973 137 E CA -0.767 55.572 56.400 -0.102 0.000 0.849 137 E CB 1.406 31.027 29.700 -0.132 0.000 1.198 137 E HN 0.334 nan 8.360 nan 0.000 0.407 138 H N -0.198 118.743 119.070 -0.215 0.000 2.908 138 H HA 0.547 5.103 4.556 -0.001 0.000 0.350 138 H C -0.942 174.208 175.328 -0.297 0.000 1.217 138 H CA -1.021 54.836 56.048 -0.319 0.000 1.168 138 H CB 0.783 30.356 29.762 -0.314 0.000 1.891 138 H HN 0.327 nan 8.280 nan 0.000 0.566 139 I N 1.146 121.544 120.570 -0.288 0.000 2.377 139 I HA 0.135 4.304 4.170 -0.001 0.000 0.293 139 I C -0.097 175.903 176.117 -0.196 0.000 0.987 139 I CA -0.512 60.545 61.300 -0.406 0.000 1.185 139 I CB 1.822 39.319 38.000 -0.839 0.000 1.341 139 I HN 0.464 nan 8.210 nan 0.000 0.455 140 E N 5.043 125.162 120.200 -0.135 0.000 2.001 140 E HA 0.135 4.484 4.350 -0.001 0.000 0.279 140 E C 0.618 177.163 176.600 -0.092 0.000 1.045 140 E CA -0.274 56.075 56.400 -0.085 0.000 0.833 140 E CB 1.443 31.124 29.700 -0.031 0.000 1.077 140 E HN 0.459 nan 8.360 nan 0.000 0.397 141 V N 5.620 125.404 119.914 -0.216 0.000 2.229 141 V HA -0.172 3.948 4.120 -0.001 0.000 0.243 141 V C -0.970 175.127 176.094 0.005 0.000 1.042 141 V CA 1.617 63.827 62.300 -0.150 0.000 1.000 141 V CB -1.081 30.501 31.823 -0.402 0.000 0.637 141 V HN 0.582 nan 8.190 nan 0.000 0.446 142 P HA -0.136 nan 4.420 nan 0.000 0.216 142 P C 1.391 178.702 177.300 0.019 0.000 1.150 142 P CA 1.349 64.445 63.100 -0.006 0.000 0.837 142 P CB 0.019 31.685 31.700 -0.057 0.000 0.786 143 E N -0.204 120.002 120.200 0.011 0.000 2.051 143 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 143 E C 1.781 178.405 176.600 0.041 0.000 0.991 143 E CA 1.324 57.734 56.400 0.017 0.000 0.799 143 E CB -0.909 28.797 29.700 0.009 0.000 0.748 143 E HN 0.241 nan 8.360 nan 0.000 0.449 144 D N -0.806 119.666 120.400 0.120 0.000 2.224 144 D HA -0.059 4.581 4.640 -0.001 0.000 0.205 144 D C 1.628 178.030 176.300 0.171 0.000 0.965 144 D CA 0.660 54.789 54.000 0.215 0.000 0.852 144 D CB 0.028 41.121 40.800 0.489 0.000 0.947 144 D HN 0.114 nan 8.370 nan 0.000 0.494 145 M N 0.108 119.799 119.600 0.152 0.000 2.200 145 M HA -0.047 4.432 4.480 -0.001 0.000 0.265 145 M C 2.035 178.391 176.300 0.093 0.000 1.066 145 M CA 0.980 56.361 55.300 0.135 0.000 1.127 145 M CB -1.128 31.551 32.600 0.131 0.000 1.379 145 M HN -0.092 nan 8.290 nan 0.000 0.420 146 T N 0.392 114.985 114.554 0.064 0.000 2.821 146 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 146 T C 1.986 176.647 174.700 -0.064 0.000 1.046 146 T CA 1.027 63.164 62.100 0.060 0.000 1.139 146 T CB -0.102 68.805 68.868 0.065 0.000 0.871 146 T HN 0.366 nan 8.240 nan 0.000 0.454 147 R N 0.447 120.839 120.500 -0.180 0.000 2.083 147 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 147 R C 2.498 178.550 176.300 -0.413 0.000 1.137 147 R CA 1.321 57.140 56.100 -0.467 0.000 0.951 147 R CB -0.689 29.025 30.300 -0.977 0.000 0.851 147 R HN 0.337 nan 8.270 nan 0.000 0.434 148 L N 0.855 121.987 121.223 -0.152 0.000 2.027 148 L HA -0.157 4.182 4.340 -0.001 0.000 0.206 148 L C 2.574 179.506 176.870 0.104 0.000 1.074 148 L CA 2.156 57.058 54.840 0.104 0.000 0.745 148 L CB -0.514 41.681 42.059 0.227 0.000 0.898 148 L HN 0.283 nan 8.230 nan 0.000 0.433 149 T N -2.158 112.463 114.554 0.111 0.000 2.857 149 T HA -0.190 4.159 4.350 -0.001 0.000 0.266 149 T C 1.872 176.671 174.700 0.166 0.000 1.048 149 T CA 1.205 63.416 62.100 0.185 0.000 1.139 149 T CB -0.660 68.345 68.868 0.228 0.000 0.874 149 T HN 0.299 nan 8.240 nan 0.000 0.455 150 L N 1.897 123.116 121.223 -0.006 0.000 2.017 150 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 150 L C 1.831 178.646 176.870 -0.092 0.000 1.073 150 L CA 2.021 56.701 54.840 -0.268 0.000 0.745 150 L CB -0.872 40.791 42.059 -0.660 0.000 0.894 150 L HN 0.092 nan 8.230 nan 0.000 0.432 151 D N -1.242 119.168 120.400 0.018 0.000 2.144 151 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 151 D C 2.088 178.540 176.300 0.253 0.000 0.978 151 D CA 1.608 55.735 54.000 0.211 0.000 0.833 151 D CB -0.206 40.687 40.800 0.156 0.000 0.961 151 D HN 0.369 nan 8.370 nan 0.000 0.470 152 T N 0.620 115.309 114.554 0.225 0.000 2.708 152 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 152 T C 1.904 176.814 174.700 0.350 0.000 1.037 152 T CA 0.520 62.776 62.100 0.260 0.000 1.146 152 T CB -0.228 68.788 68.868 0.248 0.000 0.865 152 T HN 0.060 nan 8.240 nan 0.000 0.435 153 I N 1.715 122.507 120.570 0.370 0.000 2.315 153 I HA 0.043 4.212 4.170 -0.001 0.000 0.248 153 I C 2.434 178.811 176.117 0.433 0.000 1.117 153 I CA 0.882 62.391 61.300 0.348 0.000 1.404 153 I CB -1.016 37.172 38.000 0.312 0.000 1.071 153 I HN 0.246 nan 8.210 nan 0.000 0.419 154 G N 0.386 109.499 108.800 0.522 0.000 2.446 154 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 154 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 154 G C 1.606 176.724 174.900 0.363 0.000 1.168 154 G CA 1.187 46.647 45.100 0.600 0.000 0.771 154 G HN 0.414 nan 8.290 nan 0.000 0.551 155 L N 0.225 121.603 121.223 0.259 0.000 2.049 155 L HA 0.118 4.458 4.340 -0.001 0.000 0.203 155 L C 2.869 179.810 176.870 0.119 0.000 1.074 155 L CA 1.384 56.318 54.840 0.157 0.000 0.749 155 L CB -0.716 41.423 42.059 0.133 0.000 0.907 155 L HN 0.268 nan 8.230 nan 0.000 0.439 156 C N -0.238 119.131 119.300 0.115 0.000 2.446 156 C HA 0.003 4.463 4.460 -0.001 0.000 0.277 156 C C 2.669 177.545 174.990 -0.190 0.000 1.275 156 C CA 0.726 59.744 59.018 0.001 0.000 1.727 156 C CB -1.772 25.954 27.740 -0.024 0.000 2.010 156 C HN 0.737 nan 8.230 nan 0.000 0.486 157 G N -1.357 107.277 108.800 -0.277 0.000 2.453 157 G HA2 0.063 4.022 3.960 -0.001 0.000 0.215 157 G HA3 0.063 4.022 3.960 -0.001 0.000 0.215 157 G C 0.947 175.250 174.900 -0.995 0.000 1.147 157 G CA 0.586 45.188 45.100 -0.831 0.000 0.802 157 G HN 0.536 nan 8.290 nan 0.000 0.535 158 F N -1.166 118.784 119.950 -0.001 0.000 2.915 158 F HA 0.331 4.858 4.527 -0.001 0.000 0.347 158 F C 0.770 176.582 175.800 0.021 0.000 1.104 158 F CA -0.949 57.047 58.000 -0.007 0.000 1.126 158 F CB -0.076 38.906 39.000 -0.031 0.000 1.145 158 F HN 0.023 nan 8.300 nan 0.000 0.541 159 N N 1.336 120.118 118.700 0.137 0.000 2.708 159 N HA -0.319 4.420 4.740 -0.001 0.000 0.251 159 N C -1.072 174.504 175.510 0.111 0.000 1.017 159 N CA 0.534 53.641 53.050 0.095 0.000 0.742 159 N CB -1.384 37.136 38.487 0.055 0.000 0.943 159 N HN 0.519 nan 8.380 nan 0.000 0.539 160 Y N 0.058 120.334 120.300 -0.041 0.000 2.376 160 Y HA 0.537 5.086 4.550 -0.001 0.000 0.340 160 Y C 0.008 175.760 175.900 -0.247 0.000 0.965 160 Y CA -1.064 56.919 58.100 -0.194 0.000 1.078 160 Y CB 1.051 39.308 38.460 -0.339 0.000 1.193 160 Y HN 0.043 nan 8.280 nan 0.000 0.452 161 R N 5.965 126.005 120.500 -0.767 0.000 2.215 161 R HA 0.207 4.546 4.340 -0.001 0.000 0.337 161 R C -0.059 175.871 176.300 -0.616 0.000 1.010 161 R CA -0.280 55.534 56.100 -0.477 0.000 0.871 161 R CB 0.351 30.482 30.300 -0.282 0.000 1.134 161 R HN 0.779 nan 8.270 nan 0.000 0.477 162 F N 1.346 121.180 119.950 -0.192 0.000 2.365 162 F HA -0.096 4.431 4.527 -0.001 0.000 0.300 162 F C 0.909 176.723 175.800 0.024 0.000 1.090 162 F CA 0.492 58.422 58.000 -0.117 0.000 1.408 162 F CB 0.011 38.845 39.000 -0.277 0.000 1.060 162 F HN 0.538 nan 8.300 nan 0.000 0.534 163 N N 0.251 119.059 118.700 0.180 0.000 2.714 163 N HA -0.207 4.533 4.740 -0.001 0.000 0.252 163 N C 1.073 176.785 175.510 0.336 0.000 1.014 163 N CA 0.830 54.037 53.050 0.262 0.000 0.735 163 N CB -1.300 37.229 38.487 0.070 0.000 0.924 163 N HN 0.171 nan 8.380 nan 0.000 0.540 164 S N -0.860 114.952 115.700 0.187 0.000 2.419 164 S HA -0.038 4.431 4.470 -0.001 0.000 0.233 164 S C 1.343 175.889 174.600 -0.090 0.000 1.016 164 S CA 0.700 58.908 58.200 0.012 0.000 0.974 164 S CB -0.091 62.970 63.200 -0.232 0.000 0.786 164 S HN 0.434 nan 8.310 nan 0.000 0.492 165 F N -0.136 119.884 119.950 0.117 0.000 2.748 165 F HA 0.132 4.658 4.527 -0.001 0.000 0.299 165 F C 1.021 176.710 175.800 -0.186 0.000 1.154 165 F CA 0.094 58.062 58.000 -0.053 0.000 1.446 165 F CB -0.492 38.419 39.000 -0.148 0.000 1.112 165 F HN 0.236 nan 8.300 nan 0.000 0.584 166 Y N -0.255 120.146 120.300 0.168 0.000 2.461 166 Y HA 0.235 4.784 4.550 -0.001 0.000 0.277 166 Y C 0.446 176.392 175.900 0.075 0.000 1.182 166 Y CA -0.162 58.003 58.100 0.108 0.000 1.276 166 Y CB -0.188 38.322 38.460 0.082 0.000 1.087 166 Y HN -0.217 nan 8.280 nan 0.000 0.519 167 R N 0.471 121.067 120.500 0.160 0.000 2.686 167 R HA 0.178 4.517 4.340 -0.001 0.000 0.286 167 R C 0.132 176.467 176.300 0.059 0.000 0.969 167 R CA -0.374 55.784 56.100 0.098 0.000 0.898 167 R CB 1.145 31.497 30.300 0.086 0.000 1.183 167 R HN 0.152 nan 8.270 nan 0.000 0.456 168 D N 0.883 121.307 120.400 0.042 0.000 2.367 168 D HA -0.031 4.609 4.640 -0.001 0.000 0.207 168 D C -0.180 176.128 176.300 0.014 0.000 1.034 168 D CA 0.420 54.436 54.000 0.027 0.000 0.861 168 D CB 0.715 41.526 40.800 0.018 0.000 0.943 168 D HN 0.253 nan 8.370 nan 0.000 0.515 169 Q N 0.992 120.800 119.800 0.012 0.000 2.195 169 Q HA 0.440 4.780 4.340 -0.001 0.000 0.250 169 Q C -2.388 173.615 176.000 0.006 0.000 0.988 169 Q CA -1.884 53.921 55.803 0.003 0.000 0.911 169 Q CB 0.909 29.646 28.738 -0.003 0.000 1.258 169 Q HN 0.030 nan 8.270 nan 0.000 0.475 170 P HA -0.035 nan 4.420 nan 0.000 0.269 170 P C -0.253 177.072 177.300 0.043 0.000 1.215 170 P CA 0.023 63.131 63.100 0.014 0.000 0.780 170 P CB 0.310 32.012 31.700 0.003 0.000 0.898 171 H N 4.433 123.491 119.070 -0.021 0.000 3.001 171 H HA -0.030 4.525 4.556 -0.001 0.000 0.334 171 H C -1.148 174.206 175.328 0.043 0.000 1.034 171 H CA -0.750 55.316 56.048 0.030 0.000 1.420 171 H CB 0.500 30.279 29.762 0.027 0.000 1.405 171 H HN 0.272 nan 8.280 nan 0.000 0.593 172 P HA -0.243 nan 4.420 nan 0.000 0.217 172 P C 1.586 178.960 177.300 0.123 0.000 1.151 172 P CA 1.195 64.273 63.100 -0.036 0.000 0.849 172 P CB -0.212 31.430 31.700 -0.097 0.000 0.787 173 F N 0.969 121.072 119.950 0.255 0.000 2.095 173 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 173 F C 2.164 177.985 175.800 0.036 0.000 1.104 173 F CA 1.440 59.550 58.000 0.185 0.000 1.232 173 F CB -0.784 38.355 39.000 0.231 0.000 0.987 173 F HN -0.280 nan 8.300 nan 0.000 0.475 174 I N 0.328 120.886 120.570 -0.020 0.000 2.163 174 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 174 I C 2.339 178.366 176.117 -0.149 0.000 1.085 174 I CA 1.975 63.190 61.300 -0.141 0.000 1.347 174 I CB -1.908 36.072 38.000 -0.034 0.000 1.044 174 I HN 0.194 nan 8.210 nan 0.000 0.408 175 T N 1.079 115.583 114.554 -0.084 0.000 2.720 175 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 175 T C 2.109 176.741 174.700 -0.114 0.000 1.037 175 T CA 1.803 63.857 62.100 -0.077 0.000 1.144 175 T CB -0.260 68.580 68.868 -0.047 0.000 0.864 175 T HN 0.356 nan 8.240 nan 0.000 0.444 176 S N 2.003 117.610 115.700 -0.155 0.000 2.378 176 S HA -0.182 4.288 4.470 -0.001 0.000 0.221 176 S C 1.992 176.440 174.600 -0.253 0.000 1.037 176 S CA 1.511 59.592 58.200 -0.198 0.000 1.069 176 S CB -0.751 62.310 63.200 -0.232 0.000 1.006 176 S HN 0.422 nan 8.310 nan 0.000 0.423 177 M N 1.504 120.879 119.600 -0.376 0.000 2.190 177 M HA -0.239 4.240 4.480 -0.001 0.000 0.252 177 M C 2.016 178.219 176.300 -0.161 0.000 1.076 177 M CA 2.010 57.115 55.300 -0.324 0.000 1.079 177 M CB -0.681 31.708 32.600 -0.352 0.000 1.303 177 M HN 0.234 nan 8.290 nan 0.000 0.412 178 V N 1.146 120.988 119.914 -0.120 0.000 2.392 178 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 178 V C 2.340 178.397 176.094 -0.062 0.000 1.059 178 V CA 2.427 64.687 62.300 -0.067 0.000 1.051 178 V CB -1.171 30.621 31.823 -0.052 0.000 0.658 178 V HN 0.639 nan 8.190 nan 0.000 0.455 179 R N 2.078 122.535 120.500 -0.073 0.000 2.090 179 R HA 0.078 4.418 4.340 -0.001 0.000 0.228 179 R C 2.060 178.333 176.300 -0.046 0.000 1.110 179 R CA 1.719 57.785 56.100 -0.057 0.000 0.973 179 R CB -1.213 29.058 30.300 -0.048 0.000 0.869 179 R HN 0.328 nan 8.270 nan 0.000 0.440 180 A N 1.280 124.078 122.820 -0.036 0.000 1.968 180 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 180 A C 2.808 180.436 177.584 0.075 0.000 1.169 180 A CA 1.609 53.678 52.037 0.053 0.000 0.638 180 A CB -0.999 17.985 19.000 -0.026 0.000 0.812 180 A HN 0.383 nan 8.150 nan 0.000 0.446 181 L N -0.477 120.777 121.223 0.053 0.000 2.083 181 L HA 0.013 4.353 4.340 -0.001 0.000 0.209 181 L C 2.396 179.262 176.870 -0.006 0.000 1.083 181 L CA 3.098 57.975 54.840 0.063 0.000 0.752 181 L CB -2.279 39.804 42.059 0.040 0.000 0.899 181 L HN 0.717 nan 8.230 nan 0.000 0.433 182 D N -0.810 119.561 120.400 -0.048 0.000 2.137 182 D HA 0.072 4.712 4.640 -0.001 0.000 0.202 182 D C 2.210 178.426 176.300 -0.140 0.000 0.970 182 D CA 2.056 56.010 54.000 -0.077 0.000 0.837 182 D CB -0.458 40.301 40.800 -0.069 0.000 0.981 182 D HN 0.793 nan 8.370 nan 0.000 0.475 183 E N 0.061 120.139 120.200 -0.204 0.000 2.204 183 E HA 0.274 4.623 4.350 -0.001 0.000 0.194 183 E C 2.386 178.642 176.600 -0.574 0.000 0.989 183 E CA 1.457 57.637 56.400 -0.366 0.000 0.824 183 E CB -0.772 28.674 29.700 -0.425 0.000 0.756 183 E HN 0.816 nan 8.360 nan 0.000 0.477 184 A N 0.156 122.679 122.820 -0.495 0.000 1.898 184 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 184 A C 2.406 179.867 177.584 -0.205 0.000 1.181 184 A CA 1.846 53.588 52.037 -0.492 0.000 0.620 184 A CB -0.320 18.634 19.000 -0.076 0.000 0.819 184 A HN 0.531 nan 8.150 nan 0.000 0.442 185 M N -0.214 119.318 119.600 -0.112 0.000 2.175 185 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 185 M C 1.506 177.763 176.300 -0.072 0.000 1.063 185 M CA 1.988 57.260 55.300 -0.048 0.000 1.119 185 M CB -0.429 32.151 32.600 -0.033 0.000 1.377 185 M HN 0.552 nan 8.290 nan 0.000 0.415 186 N N -0.041 118.579 118.700 -0.133 0.000 2.354 186 N HA -0.115 4.624 4.740 -0.001 0.000 0.179 186 N C 1.481 176.918 175.510 -0.122 0.000 1.021 186 N CA 0.831 53.810 53.050 -0.118 0.000 0.887 186 N CB 0.054 38.461 38.487 -0.133 0.000 0.974 186 N HN 0.274 nan 8.380 nan 0.000 0.437 187 K N 0.496 120.767 120.400 -0.214 0.000 2.362 187 K HA -0.012 4.308 4.320 -0.001 0.000 0.200 187 K C 2.063 178.677 176.600 0.023 0.000 1.046 187 K CA 0.528 56.703 56.287 -0.187 0.000 0.952 187 K CB -0.159 32.012 32.500 -0.549 0.000 0.753 187 K HN 0.173 nan 8.250 nan 0.000 0.466 188 L N -0.095 121.163 121.223 0.058 0.000 2.109 188 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 188 L C 2.367 179.292 176.870 0.092 0.000 1.086 188 L CA 2.308 57.217 54.840 0.115 0.000 0.760 188 L CB -2.113 40.011 42.059 0.109 0.000 0.910 188 L HN 0.462 nan 8.230 nan 0.000 0.437 189 Q N 0.210 120.042 119.800 0.052 0.000 2.291 189 Q HA 0.254 4.594 4.340 -0.001 0.000 0.211 189 Q C 1.096 177.118 176.000 0.038 0.000 0.925 189 Q CA 0.021 55.855 55.803 0.052 0.000 0.949 189 Q CB -0.772 27.982 28.738 0.027 0.000 1.015 189 Q HN 0.853 nan 8.270 nan 0.000 0.477 190 R N -0.130 120.396 120.500 0.043 0.000 2.239 190 R HA 0.590 4.929 4.340 -0.001 0.000 0.332 190 R C 0.975 177.307 176.300 0.053 0.000 0.988 190 R CA 0.279 56.400 56.100 0.035 0.000 0.859 190 R CB 1.398 31.711 30.300 0.022 0.000 1.148 190 R HN 0.352 nan 8.270 nan 0.000 0.482 191 A N 3.020 125.867 122.820 0.045 0.000 1.897 191 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 191 A C 1.347 178.957 177.584 0.043 0.000 1.181 191 A CA 1.523 53.588 52.037 0.047 0.000 0.620 191 A CB -0.687 18.335 19.000 0.038 0.000 0.821 191 A HN 0.786 nan 8.150 nan 0.000 0.443 205 F N 1.665 121.592 119.950 -0.038 0.000 2.293 205 F HA 0.098 4.625 4.527 -0.001 0.000 0.300 205 F C 1.914 177.710 175.800 -0.007 0.000 1.086 205 F CA 2.514 60.492 58.000 -0.036 0.000 1.375 205 F CB -0.425 38.549 39.000 -0.044 0.000 1.045 205 F HN 0.277 nan 8.300 nan 0.000 0.516 206 Q N 0.740 120.462 119.800 -0.130 0.000 2.297 206 Q HA 0.092 4.432 4.340 -0.001 0.000 0.203 206 Q C 1.340 177.280 176.000 -0.102 0.000 0.931 206 Q CA 0.763 56.450 55.803 -0.193 0.000 0.885 206 Q CB -0.801 27.865 28.738 -0.119 0.000 0.991 206 Q HN 0.686 nan 8.270 nan 0.000 0.498 211 V N 1.664 121.569 119.914 -0.016 0.000 2.795 211 V HA 0.033 4.152 4.120 -0.001 0.000 0.243 211 V C 2.549 178.683 176.094 0.067 0.000 1.069 211 V CA 1.513 63.818 62.300 0.008 0.000 1.089 211 V CB 0.070 31.880 31.823 -0.021 0.000 0.756 211 V HN 0.708 nan 8.190 nan 0.000 0.471 212 M N -0.534 119.123 119.600 0.094 0.000 2.619 212 M HA 0.058 4.538 4.480 -0.001 0.000 0.251 212 M C 1.404 177.791 176.300 0.145 0.000 1.106 212 M CA 1.164 56.605 55.300 0.236 0.000 1.086 212 M CB -0.731 32.080 32.600 0.351 0.000 1.465 212 M HN 0.249 nan 8.290 nan 0.000 0.506 213 N N 2.080 120.828 118.700 0.080 0.000 2.396 213 N HA -0.099 4.640 4.740 -0.001 0.000 0.180 213 N C 1.578 177.093 175.510 0.009 0.000 1.028 213 N CA 1.646 54.719 53.050 0.038 0.000 0.893 213 N CB -0.311 38.194 38.487 0.029 0.000 0.967 213 N HN 0.715 nan 8.380 nan 0.000 0.440 214 D N 1.528 121.939 120.400 0.019 0.000 2.097 214 D HA -0.067 4.573 4.640 -0.001 0.000 0.197 214 D C 2.146 178.427 176.300 -0.032 0.000 0.984 214 D CA 0.789 54.790 54.000 0.002 0.000 0.826 214 D CB -0.510 40.303 40.800 0.022 0.000 0.973 214 D HN 0.054 nan 8.370 nan 0.000 0.460 215 L N 0.148 121.359 121.223 -0.019 0.000 2.013 215 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 215 L C 2.866 179.578 176.870 -0.263 0.000 1.073 215 L CA 1.486 56.246 54.840 -0.133 0.000 0.753 215 L CB -0.162 41.861 42.059 -0.059 0.000 0.890 215 L HN 0.267 nan 8.230 nan 0.000 0.432 216 V N -0.290 119.525 119.914 -0.166 0.000 2.287 216 V HA -0.336 3.784 4.120 -0.001 0.000 0.248 216 V C 2.184 178.183 176.094 -0.159 0.000 1.053 216 V CA 2.033 64.227 62.300 -0.178 0.000 1.027 216 V CB -0.809 30.964 31.823 -0.083 0.000 0.646 216 V HN 0.491 nan 8.190 nan 0.000 0.447 217 D N 0.634 120.971 120.400 -0.106 0.000 2.104 217 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 217 D C 2.367 178.608 176.300 -0.099 0.000 0.994 217 D CA 2.192 56.144 54.000 -0.081 0.000 0.830 217 D CB -0.372 40.398 40.800 -0.050 0.000 0.959 217 D HN 0.539 nan 8.370 nan 0.000 0.452 218 K N 0.731 121.051 120.400 -0.134 0.000 2.097 218 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 218 K C 2.220 178.704 176.600 -0.193 0.000 1.050 218 K CA 0.979 57.189 56.287 -0.129 0.000 0.938 218 K CB -1.014 31.417 32.500 -0.115 0.000 0.718 218 K HN 0.220 nan 8.250 nan 0.000 0.442 219 I N 0.109 120.464 120.570 -0.359 0.000 2.202 219 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 219 I C 2.463 178.509 176.117 -0.118 0.000 1.091 219 I CA 1.352 62.449 61.300 -0.339 0.000 1.368 219 I CB -0.171 37.533 38.000 -0.493 0.000 1.058 219 I HN 0.233 nan 8.210 nan 0.000 0.410 220 I N 0.642 121.151 120.570 -0.102 0.000 2.202 220 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 220 I C 2.774 178.874 176.117 -0.028 0.000 1.091 220 I CA 1.366 62.640 61.300 -0.044 0.000 1.368 220 I CB -0.516 37.458 38.000 -0.043 0.000 1.058 220 I HN 0.158 nan 8.210 nan 0.000 0.410 221 A N 0.331 123.130 122.820 -0.035 0.000 1.902 221 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 221 A C 1.940 179.521 177.584 -0.004 0.000 1.181 221 A CA 2.331 54.357 52.037 -0.018 0.000 0.623 221 A CB -0.817 18.171 19.000 -0.019 0.000 0.818 221 A HN 0.366 nan 8.150 nan 0.000 0.443 222 D N -1.150 119.255 120.400 0.007 0.000 2.116 222 D HA -0.181 4.458 4.640 -0.001 0.000 0.193 222 D C 2.187 178.500 176.300 0.021 0.000 0.998 222 D CA 1.654 55.673 54.000 0.032 0.000 0.836 222 D CB -0.048 40.806 40.800 0.089 0.000 0.951 222 D HN 0.338 nan 8.370 nan 0.000 0.449 223 R N 0.577 121.088 120.500 0.017 0.000 2.075 223 R HA -0.063 4.277 4.340 -0.001 0.000 0.232 223 R C 2.202 178.501 176.300 -0.001 0.000 1.126 223 R CA 2.300 58.406 56.100 0.011 0.000 0.963 223 R CB -0.803 29.506 30.300 0.015 0.000 0.858 223 R HN 0.099 nan 8.270 nan 0.000 0.435 224 K N 0.358 120.755 120.400 -0.004 0.000 2.059 224 K HA -0.096 4.223 4.320 -0.001 0.000 0.212 224 K C 2.008 178.603 176.600 -0.008 0.000 1.050 224 K CA 1.941 58.223 56.287 -0.008 0.000 0.927 224 K CB -1.441 31.054 32.500 -0.009 0.000 0.714 224 K HN 0.523 nan 8.250 nan 0.000 0.447 225 A N -0.394 122.423 122.820 -0.005 0.000 2.773 225 A HA 0.398 4.717 4.320 -0.001 0.000 0.185 225 A C 1.580 179.160 177.584 -0.007 0.000 1.559 225 A CA 1.537 53.571 52.037 -0.006 0.000 0.663 225 A CB -0.875 18.122 19.000 -0.004 0.000 1.098 225 A HN 1.728 nan 8.150 nan 0.000 0.495 230 S N 0.618 116.293 115.700 -0.042 0.000 2.578 230 S HA 0.663 5.133 4.470 -0.001 0.000 0.283 230 S C -0.492 174.058 174.600 -0.083 0.000 1.195 230 S CA -0.158 58.014 58.200 -0.048 0.000 1.050 230 S CB 1.412 64.588 63.200 -0.039 0.000 1.012 230 S HN 0.552 nan 8.310 nan 0.000 0.511 231 D N 1.532 121.883 120.400 -0.083 0.000 2.945 231 D HA 0.231 4.870 4.640 -0.001 0.000 0.340 231 D C -0.900 175.352 176.300 -0.079 0.000 1.240 231 D CA -0.445 53.477 54.000 -0.130 0.000 0.749 231 D CB 0.001 40.736 40.800 -0.108 0.000 1.217 231 D HN 0.523 nan 8.370 nan 0.000 0.514 232 D N -1.018 119.334 120.400 -0.079 0.000 2.627 232 D HA 0.134 4.773 4.640 -0.001 0.000 0.259 232 D C 1.362 177.634 176.300 -0.047 0.000 1.164 232 D CA -0.763 53.228 54.000 -0.015 0.000 1.087 232 D CB 0.259 41.027 40.800 -0.052 0.000 1.217 232 D HN -0.004 nan 8.370 nan 0.000 0.630 233 L N -0.681 120.405 121.223 -0.228 0.000 2.042 233 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 233 L C 2.059 178.763 176.870 -0.277 0.000 1.076 233 L CA 1.465 56.082 54.840 -0.372 0.000 0.749 233 L CB -0.947 40.632 42.059 -0.801 0.000 0.893 233 L HN 0.528 nan 8.230 nan 0.000 0.432 234 L N -1.159 119.877 121.223 -0.312 0.000 2.083 234 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 234 L C 2.351 179.183 176.870 -0.065 0.000 1.083 234 L CA 2.308 57.099 54.840 -0.082 0.000 0.752 234 L CB -1.077 41.018 42.059 0.060 0.000 0.899 234 L HN 0.342 nan 8.230 nan 0.000 0.433 235 T N -1.565 112.912 114.554 -0.130 0.000 2.720 235 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 235 T C 1.686 176.253 174.700 -0.222 0.000 1.037 235 T CA 2.000 63.985 62.100 -0.192 0.000 1.144 235 T CB -0.530 68.162 68.868 -0.293 0.000 0.864 235 T HN 0.524 nan 8.240 nan 0.000 0.444 236 H N 0.476 119.485 119.070 -0.101 0.000 2.389 236 H HA 0.164 4.720 4.556 -0.001 0.000 0.299 236 H C 2.370 177.660 175.328 -0.064 0.000 1.081 236 H CA 1.153 57.147 56.048 -0.090 0.000 1.345 236 H CB -0.258 29.431 29.762 -0.122 0.000 1.393 236 H HN 0.224 nan 8.280 nan 0.000 0.520 237 M N -0.056 119.571 119.600 0.044 0.000 2.108 237 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 237 M C 1.800 178.118 176.300 0.031 0.000 1.066 237 M CA 1.574 56.899 55.300 0.042 0.000 1.107 237 M CB -0.177 32.459 32.600 0.059 0.000 1.356 237 M HN 0.257 nan 8.290 nan 0.000 0.406 238 L N -0.731 120.495 121.223 0.006 0.000 2.162 238 L HA -0.108 4.232 4.340 -0.001 0.000 0.205 238 L C 1.781 178.643 176.870 -0.013 0.000 1.086 238 L CA 0.731 55.569 54.840 -0.003 0.000 0.778 238 L CB -0.385 41.665 42.059 -0.015 0.000 0.928 238 L HN 0.378 nan 8.230 nan 0.000 0.446 239 N N -0.690 117.992 118.700 -0.029 0.000 2.317 239 N HA 0.074 4.813 4.740 -0.001 0.000 0.199 239 N C 0.939 176.441 175.510 -0.014 0.000 1.145 239 N CA 0.330 53.361 53.050 -0.033 0.000 0.882 239 N CB 0.491 38.938 38.487 -0.066 0.000 1.113 239 N HN 0.125 nan 8.380 nan 0.000 0.486 240 G N 1.364 110.168 108.800 0.008 0.000 2.398 240 G HA2 0.240 4.200 3.960 -0.001 0.000 0.246 240 G HA3 0.240 4.200 3.960 -0.001 0.000 0.246 240 G C -0.291 174.624 174.900 0.025 0.000 1.289 240 G CA 0.088 45.211 45.100 0.038 0.000 0.869 240 G HN 0.051 nan 8.290 nan 0.000 0.543 241 K N 1.021 121.433 120.400 0.019 0.000 2.259 241 K HA 0.251 4.570 4.320 -0.001 0.000 0.252 241 K C -0.684 175.922 176.600 0.010 0.000 0.936 241 K CA -0.811 55.484 56.287 0.014 0.000 0.810 241 K CB 2.010 34.517 32.500 0.011 0.000 1.143 241 K HN 0.555 nan 8.250 nan 0.000 0.427 242 D N 2.794 123.199 120.400 0.007 0.000 2.390 242 D HA 0.078 4.717 4.640 -0.001 0.000 0.249 242 D C -1.825 174.478 176.300 0.004 0.000 1.144 242 D CA -2.040 51.960 54.000 -0.001 0.000 0.880 242 D CB 1.248 42.048 40.800 -0.000 0.000 1.182 242 D HN 0.134 nan 8.370 nan 0.000 0.451 243 P HA -0.112 nan 4.420 nan 0.000 0.219 243 P C 0.685 177.993 177.300 0.012 0.000 1.146 243 P CA 1.074 64.177 63.100 0.005 0.000 0.808 243 P CB 0.239 31.940 31.700 0.001 0.000 0.779 244 E N -1.028 119.181 120.200 0.016 0.000 2.046 244 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 244 E C 1.544 178.159 176.600 0.025 0.000 0.982 244 E CA 1.929 58.343 56.400 0.024 0.000 0.800 244 E CB -0.386 29.334 29.700 0.032 0.000 0.756 244 E HN 0.364 nan 8.360 nan 0.000 0.449 245 T N -4.302 110.266 114.554 0.024 0.000 3.003 245 T HA 0.340 4.689 4.350 -0.001 0.000 0.261 245 T C 1.449 176.162 174.700 0.022 0.000 1.003 245 T CA 0.404 62.520 62.100 0.026 0.000 0.917 245 T CB 1.097 69.984 68.868 0.032 0.000 1.084 245 T HN 0.279 nan 8.240 nan 0.000 0.522 246 G N 1.681 110.492 108.800 0.018 0.000 2.184 246 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 246 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 246 G C -0.219 174.691 174.900 0.017 0.000 0.975 246 G CA 0.228 45.337 45.100 0.015 0.000 0.642 246 G HN 0.678 nan 8.290 nan 0.000 0.536 247 E N 1.800 122.012 120.200 0.020 0.000 2.313 247 E HA 0.388 4.737 4.350 -0.001 0.000 0.276 247 E C -2.144 174.470 176.600 0.022 0.000 1.031 247 E CA -1.679 54.735 56.400 0.023 0.000 0.857 247 E CB 1.601 31.319 29.700 0.030 0.000 1.040 247 E HN 0.277 nan 8.360 nan 0.000 0.408 248 P HA 0.143 nan 4.420 nan 0.000 0.279 248 P C -0.354 176.966 177.300 0.033 0.000 1.276 248 P CA -0.471 62.643 63.100 0.024 0.000 0.801 248 P CB 0.831 32.542 31.700 0.019 0.000 1.127 249 L N 1.004 122.251 121.223 0.039 0.000 2.426 249 L HA 0.141 4.481 4.340 -0.001 0.000 0.271 249 L C 1.160 178.058 176.870 0.047 0.000 1.169 249 L CA -0.253 54.619 54.840 0.054 0.000 0.836 249 L CB -0.195 41.905 42.059 0.068 0.000 1.112 249 L HN 0.483 nan 8.230 nan 0.000 0.465 250 D N 0.222 120.654 120.400 0.053 0.000 2.398 250 D HA 0.007 4.646 4.640 -0.001 0.000 0.247 250 D C 0.367 176.685 176.300 0.030 0.000 1.227 250 D CA -0.489 53.535 54.000 0.040 0.000 0.980 250 D CB 0.738 41.564 40.800 0.044 0.000 1.106 250 D HN 0.370 nan 8.370 nan 0.000 0.493 251 D N -0.807 119.599 120.400 0.011 0.000 2.144 251 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 251 D C 1.555 177.830 176.300 -0.041 0.000 0.978 251 D CA 1.031 55.025 54.000 -0.010 0.000 0.833 251 D CB -0.202 40.588 40.800 -0.017 0.000 0.961 251 D HN 0.723 nan 8.370 nan 0.000 0.470 252 E N 0.490 120.660 120.200 -0.050 0.000 2.077 252 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 252 E C 1.918 178.412 176.600 -0.176 0.000 0.989 252 E CA 0.723 57.037 56.400 -0.144 0.000 0.800 252 E CB 0.034 29.695 29.700 -0.065 0.000 0.746 252 E HN 0.139 nan 8.360 nan 0.000 0.452 253 N N 0.540 119.263 118.700 0.038 0.000 2.188 253 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 253 N C 2.115 177.717 175.510 0.153 0.000 1.018 253 N CA 0.857 54.018 53.050 0.185 0.000 0.858 253 N CB -0.066 38.537 38.487 0.193 0.000 0.989 253 N HN 0.206 nan 8.380 nan 0.000 0.426 254 I N 1.347 121.967 120.570 0.082 0.000 2.151 254 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 254 I C 2.525 178.693 176.117 0.085 0.000 1.080 254 I CA 1.175 62.529 61.300 0.090 0.000 1.339 254 I CB -0.146 37.886 38.000 0.053 0.000 1.039 254 I HN 0.141 nan 8.210 nan 0.000 0.409 255 R N -0.547 119.948 120.500 -0.009 0.000 2.081 255 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 255 R C 2.351 178.689 176.300 0.064 0.000 1.131 255 R CA 1.496 57.572 56.100 -0.041 0.000 0.960 255 R CB -0.508 29.691 30.300 -0.168 0.000 0.856 255 R HN 0.298 nan 8.270 nan 0.000 0.436 256 Y N 1.370 121.744 120.300 0.123 0.000 2.224 256 Y HA -0.181 4.369 4.550 -0.001 0.000 0.289 256 Y C 2.599 178.616 175.900 0.194 0.000 1.146 256 Y CA 0.926 59.114 58.100 0.147 0.000 1.182 256 Y CB -0.397 38.141 38.460 0.129 0.000 0.983 256 Y HN 0.029 nan 8.280 nan 0.000 0.524 257 Q N -0.077 119.951 119.800 0.380 0.000 2.119 257 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 257 Q C 2.494 178.790 176.000 0.494 0.000 0.972 257 Q CA 1.258 57.329 55.803 0.447 0.000 0.847 257 Q CB -0.609 28.375 28.738 0.409 0.000 0.903 257 Q HN 0.535 nan 8.270 nan 0.000 0.433 258 I N 0.539 121.291 120.570 0.304 0.000 2.127 258 I HA -0.308 3.862 4.170 -0.001 0.000 0.241 258 I C 2.307 178.494 176.117 0.117 0.000 1.075 258 I CA 1.149 62.519 61.300 0.116 0.000 1.334 258 I CB -0.420 37.508 38.000 -0.120 0.000 1.040 258 I HN 0.094 nan 8.210 nan 0.000 0.405 259 I N 0.379 121.063 120.570 0.190 0.000 2.151 259 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 259 I C 2.594 178.894 176.117 0.305 0.000 1.080 259 I CA 1.811 63.281 61.300 0.283 0.000 1.339 259 I CB -0.667 37.547 38.000 0.356 0.000 1.039 259 I HN 0.254 nan 8.210 nan 0.000 0.409 260 T N 0.553 115.278 114.554 0.285 0.000 2.635 260 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 260 T C 1.655 176.385 174.700 0.050 0.000 1.040 260 T CA 1.841 64.030 62.100 0.149 0.000 1.156 260 T CB -0.459 68.481 68.868 0.120 0.000 0.863 260 T HN 0.168 nan 8.240 nan 0.000 0.430 261 F N 0.578 120.659 119.950 0.218 0.000 2.293 261 F HA 0.190 4.717 4.527 -0.001 0.000 0.297 261 F C 2.065 178.013 175.800 0.247 0.000 1.089 261 F CA 0.464 58.612 58.000 0.246 0.000 1.377 261 F CB -0.416 38.827 39.000 0.405 0.000 1.051 261 F HN 0.073 nan 8.300 nan 0.000 0.511 262 L N -0.556 120.879 121.223 0.355 0.000 2.056 262 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 262 L C 2.150 179.283 176.870 0.437 0.000 1.078 262 L CA 1.169 56.180 54.840 0.284 0.000 0.749 262 L CB -0.596 41.502 42.059 0.065 0.000 0.901 262 L HN 0.104 nan 8.230 nan 0.000 0.433 263 I N -1.073 119.710 120.570 0.356 0.000 2.102 263 I HA -0.250 3.919 4.170 -0.001 0.000 0.228 263 I C 2.598 178.711 176.117 -0.006 0.000 1.057 263 I CA 0.922 62.362 61.300 0.233 0.000 1.334 263 I CB -0.579 37.510 38.000 0.148 0.000 1.096 263 I HN 0.237 nan 8.210 nan 0.000 0.396 264 Q N 1.055 120.756 119.800 -0.166 0.000 2.308 264 Q HA -0.186 4.153 4.340 -0.001 0.000 0.209 264 Q C 1.964 177.862 176.000 -0.169 0.000 0.985 264 Q CA 1.778 57.383 55.803 -0.330 0.000 0.881 264 Q CB -0.488 27.910 28.738 -0.567 0.000 0.917 264 Q HN 0.673 nan 8.270 nan 0.000 0.443 265 G N -0.835 107.956 108.800 -0.016 0.000 2.813 265 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.209 265 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.209 265 G C 1.015 176.027 174.900 0.188 0.000 1.150 265 G CA 0.759 45.914 45.100 0.091 0.000 0.785 265 G HN 0.558 nan 8.290 nan 0.000 0.535 266 H N -1.783 117.336 119.070 0.081 0.000 3.067 266 H HA 0.226 4.782 4.556 -0.001 0.000 0.241 266 H C 1.688 177.055 175.328 0.066 0.000 0.961 266 H CA 0.580 56.683 56.048 0.090 0.000 1.123 266 H CB 0.093 29.887 29.762 0.053 0.000 1.448 266 H HN 0.358 nan 8.280 nan 0.000 0.457 267 E N 1.926 121.688 120.200 -0.730 0.000 2.028 267 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 267 E C 2.010 178.510 176.600 -0.167 0.000 0.988 267 E CA 2.495 58.552 56.400 -0.572 0.000 0.799 267 E CB 0.195 29.565 29.700 -0.550 0.000 0.755 267 E HN 0.553 nan 8.360 nan 0.000 0.447 268 T N -2.076 112.413 114.554 -0.108 0.000 2.951 268 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 268 T C 1.915 176.661 174.700 0.077 0.000 1.073 268 T CA 1.406 63.505 62.100 -0.002 0.000 1.134 268 T CB -0.483 68.379 68.868 -0.011 0.000 0.884 268 T HN 0.027 nan 8.240 nan 0.000 0.479 269 T N 1.791 116.405 114.554 0.100 0.000 2.857 269 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 269 T C 2.285 177.077 174.700 0.153 0.000 1.048 269 T CA 1.284 63.483 62.100 0.165 0.000 1.139 269 T CB -0.489 68.510 68.868 0.219 0.000 0.874 269 T HN 0.510 nan 8.240 nan 0.000 0.455 270 S N 0.806 116.578 115.700 0.121 0.000 2.368 270 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 270 S C 2.413 177.072 174.600 0.098 0.000 1.029 270 S CA 1.604 59.872 58.200 0.113 0.000 0.988 270 S CB -0.849 62.412 63.200 0.102 0.000 0.838 270 S HN 0.562 nan 8.310 nan 0.000 0.462 271 G N 1.781 110.638 108.800 0.095 0.000 2.418 271 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 271 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 271 G C 1.382 176.450 174.900 0.281 0.000 1.158 271 G CA 1.115 46.289 45.100 0.124 0.000 0.771 271 G HN 0.512 nan 8.290 nan 0.000 0.545 272 L N 0.633 122.021 121.223 0.276 0.000 1.970 272 L HA 0.011 4.351 4.340 -0.001 0.000 0.212 272 L C 2.733 179.774 176.870 0.285 0.000 1.071 272 L CA 1.581 56.606 54.840 0.308 0.000 0.751 272 L CB -0.810 41.386 42.059 0.227 0.000 0.889 272 L HN 0.219 nan 8.230 nan 0.000 0.432 273 L N -0.822 120.527 121.223 0.211 0.000 2.043 273 L HA -0.271 4.069 4.340 -0.001 0.000 0.212 273 L C 2.511 179.487 176.870 0.177 0.000 1.075 273 L CA 1.635 56.586 54.840 0.185 0.000 0.752 273 L CB -0.699 41.456 42.059 0.160 0.000 0.891 273 L HN 0.323 nan 8.230 nan 0.000 0.432 274 S N -0.511 115.266 115.700 0.129 0.000 2.353 274 S HA -0.162 4.307 4.470 -0.001 0.000 0.222 274 S C 1.759 176.356 174.600 -0.006 0.000 1.035 274 S CA 1.429 59.669 58.200 0.066 0.000 1.025 274 S CB -0.432 62.708 63.200 -0.099 0.000 0.902 274 S HN 0.222 nan 8.310 nan 0.000 0.440 275 F N 1.965 121.948 119.950 0.054 0.000 2.134 275 F HA -0.070 4.457 4.527 -0.001 0.000 0.299 275 F C 2.569 178.461 175.800 0.154 0.000 1.097 275 F CA 0.679 58.697 58.000 0.029 0.000 1.264 275 F CB -1.003 38.111 39.000 0.189 0.000 1.001 275 F HN 0.171 nan 8.300 nan 0.000 0.479 276 A N -0.075 122.980 122.820 0.391 0.000 1.865 276 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 276 A C 2.144 179.825 177.584 0.161 0.000 1.191 276 A CA 1.702 53.922 52.037 0.306 0.000 0.623 276 A CB -1.208 17.949 19.000 0.263 0.000 0.826 276 A HN 0.320 nan 8.150 nan 0.000 0.444 277 L N -1.471 119.834 121.223 0.136 0.000 2.042 277 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 277 L C 2.316 179.227 176.870 0.067 0.000 1.076 277 L CA 2.458 57.347 54.840 0.080 0.000 0.749 277 L CB -0.977 41.141 42.059 0.099 0.000 0.893 277 L HN 0.568 nan 8.230 nan 0.000 0.432 278 Y N -0.641 119.510 120.300 -0.248 0.000 2.053 278 Y HA -0.351 4.199 4.550 -0.001 0.000 0.277 278 Y C 2.206 177.833 175.900 -0.456 0.000 1.159 278 Y CA 2.236 59.885 58.100 -0.752 0.000 1.125 278 Y CB -0.710 37.067 38.460 -1.138 0.000 0.969 278 Y HN 0.189 nan 8.280 nan 0.000 0.492 279 F N -0.016 119.712 119.950 -0.369 0.000 2.216 279 F HA -0.194 4.333 4.527 0.000 0.000 0.300 279 F C 2.216 177.646 175.800 -0.615 0.000 1.085 279 F CA 1.358 58.915 58.000 -0.738 0.000 1.326 279 F CB -0.832 37.287 39.000 -1.468 0.000 1.027 279 F HN 0.091 nan 8.300 nan 0.000 0.497 280 L N -0.285 120.831 121.223 -0.179 0.000 2.056 280 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 280 L C 2.467 179.327 176.870 -0.016 0.000 1.078 280 L CA 1.233 56.066 54.840 -0.011 0.000 0.749 280 L CB -0.865 41.238 42.059 0.073 0.000 0.901 280 L HN 0.143 nan 8.230 nan 0.000 0.433 281 V N -3.788 116.084 119.914 -0.070 0.000 2.970 281 V HA -0.068 4.052 4.120 -0.001 0.000 0.260 281 V C 2.100 178.135 176.094 -0.098 0.000 1.100 281 V CA 1.069 63.357 62.300 -0.020 0.000 1.122 281 V CB -0.557 31.311 31.823 0.075 0.000 0.721 281 V HN 0.292 nan 8.190 nan 0.000 0.483 282 K N 1.164 121.416 120.400 -0.246 0.000 2.400 282 K HA 0.205 4.524 4.320 -0.001 0.000 0.194 282 K C 0.261 176.811 176.600 -0.083 0.000 1.033 282 K CA 0.271 56.423 56.287 -0.225 0.000 1.021 282 K CB -0.146 32.099 32.500 -0.425 0.000 0.808 282 K HN 0.574 nan 8.250 nan 0.000 0.505 283 N N 1.242 119.925 118.700 -0.029 0.000 2.790 283 N HA 0.150 4.890 4.740 -0.001 0.000 0.256 283 N C -2.429 173.119 175.510 0.064 0.000 1.409 283 N CA -1.117 51.964 53.050 0.052 0.000 0.799 283 N CB 1.776 40.377 38.487 0.190 0.000 1.170 283 N HN -0.173 nan 8.380 nan 0.000 0.507 284 P HA -0.113 nan 4.420 nan 0.000 0.218 284 P C 0.860 178.239 177.300 0.132 0.000 1.148 284 P CA 1.390 64.506 63.100 0.027 0.000 0.822 284 P CB 0.207 31.875 31.700 -0.053 0.000 0.784 285 H N -1.752 117.384 119.070 0.110 0.000 2.462 285 H HA -0.021 4.535 4.556 -0.000 0.000 0.292 285 H C 1.730 177.141 175.328 0.138 0.000 1.049 285 H CA 0.230 56.339 56.048 0.102 0.000 1.334 285 H CB -0.190 29.622 29.762 0.084 0.000 1.404 285 H HN -0.066 nan 8.280 nan 0.000 0.544 286 V N 0.807 120.908 119.914 0.311 0.000 2.379 286 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 286 V C 2.308 178.620 176.094 0.363 0.000 1.044 286 V CA 1.095 63.625 62.300 0.383 0.000 1.036 286 V CB -0.365 31.741 31.823 0.472 0.000 0.664 286 V HN 0.265 nan 8.190 nan 0.000 0.453 287 L N 0.451 121.842 121.223 0.280 0.000 2.012 287 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 287 L C 2.637 179.639 176.870 0.219 0.000 1.073 287 L CA 2.542 57.530 54.840 0.248 0.000 0.748 287 L CB -1.162 41.020 42.059 0.204 0.000 0.891 287 L HN 0.398 nan 8.230 nan 0.000 0.431 288 Q N -0.143 119.770 119.800 0.189 0.000 2.030 288 Q HA -0.317 4.023 4.340 -0.001 0.000 0.204 288 Q C 2.588 178.641 176.000 0.087 0.000 0.986 288 Q CA 2.409 58.294 55.803 0.137 0.000 0.843 288 Q CB -0.529 28.289 28.738 0.133 0.000 0.904 288 Q HN 0.714 nan 8.270 nan 0.000 0.420 289 K N -0.784 119.645 120.400 0.049 0.000 2.057 289 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 289 K C 2.205 178.778 176.600 -0.045 0.000 1.049 289 K CA 1.329 57.550 56.287 -0.111 0.000 0.931 289 K CB -0.569 31.710 32.500 -0.368 0.000 0.714 289 K HN 0.418 nan 8.250 nan 0.000 0.440 290 A N 1.038 123.978 122.820 0.202 0.000 1.877 290 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 290 A C 2.346 180.057 177.584 0.212 0.000 1.186 290 A CA 1.912 54.163 52.037 0.357 0.000 0.620 290 A CB -0.918 18.336 19.000 0.422 0.000 0.822 290 A HN 0.485 nan 8.150 nan 0.000 0.443 291 A N -0.692 122.237 122.820 0.182 0.000 1.940 291 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 291 A C 2.014 179.651 177.584 0.088 0.000 1.176 291 A CA 2.017 54.142 52.037 0.146 0.000 0.631 291 A CB -0.655 18.435 19.000 0.149 0.000 0.814 291 A HN 0.445 nan 8.150 nan 0.000 0.446 292 E N -0.978 119.258 120.200 0.060 0.000 2.107 292 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 292 E C 2.070 178.684 176.600 0.023 0.000 0.982 292 E CA 1.025 57.440 56.400 0.025 0.000 0.809 292 E CB -0.323 29.376 29.700 -0.001 0.000 0.756 292 E HN 0.867 nan 8.360 nan 0.000 0.459 293 E N 0.045 120.268 120.200 0.038 0.000 2.051 293 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 293 E C 2.224 178.860 176.600 0.060 0.000 0.991 293 E CA 1.070 57.502 56.400 0.054 0.000 0.799 293 E CB -0.274 29.487 29.700 0.102 0.000 0.748 293 E HN 0.344 nan 8.360 nan 0.000 0.449 294 A N 1.275 124.142 122.820 0.078 0.000 1.883 294 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 294 A C 2.418 180.015 177.584 0.022 0.000 1.186 294 A CA 2.014 54.089 52.037 0.063 0.000 0.624 294 A CB -0.874 18.180 19.000 0.090 0.000 0.822 294 A HN 0.433 nan 8.150 nan 0.000 0.444 295 A N -0.321 122.506 122.820 0.011 0.000 1.902 295 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 295 A C 2.247 179.825 177.584 -0.011 0.000 1.181 295 A CA 1.856 53.882 52.037 -0.018 0.000 0.623 295 A CB -0.472 18.518 19.000 -0.016 0.000 0.818 295 A HN 0.595 nan 8.150 nan 0.000 0.443 296 R N -0.702 119.800 120.500 0.003 0.000 2.075 296 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 296 R C 1.723 178.028 176.300 0.009 0.000 1.126 296 R CA 1.811 57.914 56.100 0.004 0.000 0.963 296 R CB -0.257 30.047 30.300 0.007 0.000 0.858 296 R HN 0.277 nan 8.270 nan 0.000 0.435 297 V N 0.938 120.862 119.914 0.017 0.000 2.500 297 V HA 0.001 4.121 4.120 -0.001 0.000 0.243 297 V C 1.132 177.238 176.094 0.019 0.000 1.039 297 V CA 0.807 63.120 62.300 0.021 0.000 1.053 297 V CB 0.012 31.854 31.823 0.031 0.000 0.695 297 V HN 0.218 nan 8.190 nan 0.000 0.463 298 L N 1.983 123.215 121.223 0.015 0.000 2.423 298 L HA 0.149 4.488 4.340 -0.001 0.000 0.249 298 L C 1.221 178.091 176.870 0.001 0.000 1.276 298 L CA -0.134 54.715 54.840 0.015 0.000 1.199 298 L CB 0.352 42.420 42.059 0.015 0.000 1.407 298 L HN 0.253 nan 8.230 nan 0.000 0.410 299 V N -3.781 116.138 119.914 0.009 0.000 3.406 299 V HA 0.126 4.245 4.120 -0.001 0.000 0.263 299 V C 0.630 176.730 176.094 0.010 0.000 1.172 299 V CA 0.401 62.703 62.300 0.003 0.000 1.140 299 V CB -0.386 31.441 31.823 0.006 0.000 0.784 299 V HN 0.422 nan 8.190 nan 0.000 0.467 300 D N 0.952 121.366 120.400 0.023 0.000 2.326 300 D HA 0.383 5.023 4.640 -0.001 0.000 0.251 300 D C -1.857 174.469 176.300 0.043 0.000 1.023 300 D CA -1.878 52.142 54.000 0.033 0.000 0.966 300 D CB 1.648 42.474 40.800 0.044 0.000 1.156 300 D HN 0.013 nan 8.370 nan 0.000 0.494 301 P HA -0.078 nan 4.420 nan 0.000 0.218 301 P C 0.172 177.522 177.300 0.082 0.000 1.149 301 P CA 0.926 64.062 63.100 0.061 0.000 0.817 301 P CB 0.300 32.026 31.700 0.043 0.000 0.785 302 V N -6.424 113.537 119.914 0.078 0.000 2.876 302 V HA 0.665 4.784 4.120 -0.001 0.000 0.312 302 V C -3.063 173.100 176.094 0.114 0.000 1.085 302 V CA -3.157 59.198 62.300 0.091 0.000 0.945 302 V CB 1.642 33.507 31.823 0.069 0.000 1.017 302 V HN -0.306 nan 8.190 nan 0.000 0.428 303 P HA 0.327 nan 4.420 nan 0.000 0.271 303 P C -0.091 177.381 177.300 0.287 0.000 1.216 303 P CA 0.173 63.375 63.100 0.171 0.000 0.776 303 P CB 0.751 32.549 31.700 0.164 0.000 0.881 304 S N 2.044 117.848 115.700 0.172 0.000 2.652 304 S HA 0.179 4.649 4.470 -0.001 0.000 0.270 304 S C 0.946 175.459 174.600 -0.146 0.000 1.243 304 S CA -0.356 57.896 58.200 0.086 0.000 0.999 304 S CB 0.249 63.478 63.200 0.048 0.000 0.973 304 S HN 0.479 nan 8.310 nan 0.000 0.544 305 Y N 1.555 121.468 120.300 -0.645 0.000 2.128 305 Y HA -0.158 4.392 4.550 -0.001 0.000 0.284 305 Y C 2.528 178.352 175.900 -0.127 0.000 1.154 305 Y CA 2.287 60.021 58.100 -0.611 0.000 1.149 305 Y CB -0.257 37.917 38.460 -0.476 0.000 0.976 305 Y HN 0.832 nan 8.280 nan 0.000 0.505 306 K N -0.118 120.292 120.400 0.017 0.000 2.057 306 K HA -0.241 4.078 4.320 -0.001 0.000 0.207 306 K C 2.148 178.732 176.600 -0.027 0.000 1.049 306 K CA 1.878 58.173 56.287 0.013 0.000 0.931 306 K CB -0.146 32.388 32.500 0.055 0.000 0.714 306 K HN 0.479 nan 8.250 nan 0.000 0.440 307 Q N -0.172 119.621 119.800 -0.011 0.000 2.124 307 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 307 Q C 2.024 178.016 176.000 -0.013 0.000 0.977 307 Q CA 1.546 57.352 55.803 0.004 0.000 0.850 307 Q CB 0.047 28.803 28.738 0.030 0.000 0.901 307 Q HN 0.138 nan 8.270 nan 0.000 0.429 308 V N 1.663 121.550 119.914 -0.045 0.000 2.287 308 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 308 V C 2.023 178.065 176.094 -0.086 0.000 1.053 308 V CA 1.708 63.953 62.300 -0.092 0.000 1.027 308 V CB -0.528 31.161 31.823 -0.224 0.000 0.646 308 V HN 0.331 nan 8.190 nan 0.000 0.447 309 K N 0.334 120.673 120.400 -0.103 0.000 2.211 309 K HA -0.216 4.104 4.320 -0.001 0.000 0.204 309 K C 1.878 178.472 176.600 -0.011 0.000 1.047 309 K CA 1.331 57.584 56.287 -0.056 0.000 0.935 309 K CB -0.476 31.984 32.500 -0.067 0.000 0.728 309 K HN 0.596 nan 8.250 nan 0.000 0.452 310 Q N 0.352 120.149 119.800 -0.005 0.000 2.432 310 Q HA 0.115 4.454 4.340 -0.001 0.000 0.205 310 Q C 0.537 176.557 176.000 0.034 0.000 0.945 310 Q CA 0.053 55.867 55.803 0.018 0.000 0.924 310 Q CB 0.063 28.812 28.738 0.019 0.000 1.016 310 Q HN 0.221 nan 8.270 nan 0.000 0.503 311 L N 1.877 123.118 121.223 0.030 0.000 2.416 311 L HA 0.039 4.378 4.340 -0.001 0.000 0.243 311 L C 1.581 178.493 176.870 0.070 0.000 1.373 311 L CA -0.230 54.643 54.840 0.055 0.000 1.227 311 L CB -0.135 41.950 42.059 0.042 0.000 1.428 311 L HN 0.045 nan 8.230 nan 0.000 0.425 312 K N 0.783 121.235 120.400 0.087 0.000 2.026 312 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 312 K C 1.801 178.474 176.600 0.121 0.000 1.048 312 K CA 1.826 58.169 56.287 0.093 0.000 0.929 312 K CB -0.074 32.487 32.500 0.101 0.000 0.713 312 K HN 0.414 nan 8.250 nan 0.000 0.439 313 Y N 1.182 121.507 120.300 0.042 0.000 2.263 313 Y HA -0.156 4.392 4.550 -0.002 0.000 0.292 313 Y C 2.090 178.028 175.900 0.063 0.000 1.130 313 Y CA 0.875 59.005 58.100 0.051 0.000 1.179 313 Y CB -0.118 38.376 38.460 0.057 0.000 0.998 313 Y HN -0.213 nan 8.280 nan 0.000 0.532 314 V N -0.203 119.783 119.914 0.120 0.000 2.332 314 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 314 V C 2.608 178.697 176.094 -0.009 0.000 1.055 314 V CA 1.992 64.331 62.300 0.064 0.000 1.038 314 V CB -1.593 30.293 31.823 0.105 0.000 0.651 314 V HN 0.597 nan 8.190 nan 0.000 0.450 315 G N -0.767 108.028 108.800 -0.008 0.000 2.440 315 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 315 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 315 G C 1.633 176.463 174.900 -0.118 0.000 1.154 315 G CA 1.263 46.346 45.100 -0.029 0.000 0.767 315 G HN 0.442 nan 8.290 nan 0.000 0.552 316 M N -0.125 119.373 119.600 -0.171 0.000 2.117 316 M HA -0.058 4.422 4.480 -0.001 0.000 0.262 316 M C 2.695 178.780 176.300 -0.358 0.000 1.065 316 M CA 0.896 56.033 55.300 -0.271 0.000 1.114 316 M CB -0.324 32.116 32.600 -0.266 0.000 1.361 316 M HN 0.104 nan 8.290 nan 0.000 0.408 317 V N 0.741 120.454 119.914 -0.335 0.000 2.287 317 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 317 V C 2.250 178.365 176.094 0.036 0.000 1.053 317 V CA 1.835 64.066 62.300 -0.115 0.000 1.027 317 V CB -0.640 31.205 31.823 0.036 0.000 0.646 317 V HN 0.453 nan 8.190 nan 0.000 0.447 318 L N -0.123 121.100 121.223 -0.000 0.000 2.056 318 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 318 L C 2.455 179.311 176.870 -0.023 0.000 1.078 318 L CA 1.465 56.342 54.840 0.062 0.000 0.749 318 L CB -0.730 41.380 42.059 0.085 0.000 0.901 318 L HN 0.346 nan 8.230 nan 0.000 0.433 319 N N -0.101 118.452 118.700 -0.245 0.000 2.166 319 N HA -0.221 4.519 4.740 -0.001 0.000 0.186 319 N C 1.846 176.970 175.510 -0.643 0.000 1.019 319 N CA 1.241 53.978 53.050 -0.521 0.000 0.856 319 N CB -0.073 37.643 38.487 -1.286 0.000 0.993 319 N HN 0.315 nan 8.380 nan 0.000 0.426 320 E N 0.878 120.746 120.200 -0.553 0.000 2.152 320 E HA 0.072 4.422 4.350 -0.001 0.000 0.192 320 E C 1.713 178.263 176.600 -0.083 0.000 0.983 320 E CA 0.918 57.124 56.400 -0.323 0.000 0.818 320 E CB -0.188 29.172 29.700 -0.567 0.000 0.758 320 E HN 0.276 nan 8.360 nan 0.000 0.467 321 A N 0.513 123.445 122.820 0.187 0.000 1.930 321 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 321 A C 2.203 179.885 177.584 0.163 0.000 1.175 321 A CA 1.225 53.460 52.037 0.329 0.000 0.627 321 A CB -0.642 18.660 19.000 0.503 0.000 0.815 321 A HN 0.350 nan 8.150 nan 0.000 0.443 322 L N -1.138 120.150 121.223 0.108 0.000 2.141 322 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 322 L C 2.747 179.686 176.870 0.115 0.000 1.094 322 L CA 1.326 56.209 54.840 0.073 0.000 0.763 322 L CB -0.439 41.640 42.059 0.033 0.000 0.908 322 L HN 0.460 nan 8.230 nan 0.000 0.437 323 R N 0.627 121.190 120.500 0.105 0.000 2.070 323 R HA -0.169 4.170 4.340 -0.001 0.000 0.233 323 R C 2.295 178.527 176.300 -0.113 0.000 1.137 323 R CA 1.551 57.609 56.100 -0.069 0.000 0.945 323 R CB -0.172 29.946 30.300 -0.303 0.000 0.845 323 R HN 0.289 nan 8.270 nan 0.000 0.430 324 L N -1.453 119.614 121.223 -0.260 0.000 2.068 324 L HA -0.056 4.283 4.340 -0.001 0.000 0.204 324 L C 0.473 176.783 176.870 -0.934 0.000 1.076 324 L CA 0.958 55.463 54.840 -0.557 0.000 0.753 324 L CB -0.016 41.754 42.059 -0.482 0.000 0.910 324 L HN 0.234 nan 8.230 nan 0.000 0.439 325 W N 0.309 121.509 121.300 -0.168 0.000 2.291 325 W HA 0.289 4.949 4.660 -0.000 0.000 0.288 325 W C -2.270 174.063 176.519 -0.311 0.000 0.976 325 W CA -1.913 55.190 57.345 -0.404 0.000 1.744 325 W CB 0.521 29.309 29.460 -1.120 0.000 1.815 325 W HN -0.206 nan 8.180 nan 0.000 0.396 326 P HA -0.019 nan 4.420 nan 0.000 0.266 326 P C 1.082 178.388 177.300 0.010 0.000 1.215 326 P CA 0.683 63.769 63.100 -0.025 0.000 0.763 326 P CB 1.149 32.803 31.700 -0.076 0.000 0.806 327 T N 0.085 114.649 114.554 0.017 0.000 3.085 327 T HA 0.091 4.440 4.350 -0.001 0.000 0.263 327 T C 0.964 175.693 174.700 0.049 0.000 1.127 327 T CA 0.388 62.539 62.100 0.086 0.000 1.103 327 T CB -0.075 68.877 68.868 0.141 0.000 0.921 327 T HN 0.444 nan 8.240 nan 0.000 0.510 328 A N 2.960 125.785 122.820 0.008 0.000 2.644 328 A HA 0.594 4.913 4.320 -0.001 0.000 0.343 328 A C -1.475 176.138 177.584 0.049 0.000 1.324 328 A CA -1.588 50.471 52.037 0.037 0.000 0.846 328 A CB 0.923 19.944 19.000 0.036 0.000 1.128 328 A HN 0.201 nan 8.150 nan 0.000 0.484 329 P HA 0.142 nan 4.420 nan 0.000 0.236 329 P C 0.351 177.653 177.300 0.003 0.000 1.177 329 P CA 1.150 64.265 63.100 0.026 0.000 0.773 329 P CB 0.382 32.118 31.700 0.060 0.000 0.878 330 A N -0.142 122.703 122.820 0.043 0.000 2.572 330 A HA 0.703 5.023 4.320 -0.001 0.000 0.295 330 A C -1.279 176.364 177.584 0.100 0.000 1.072 330 A CA -0.665 51.361 52.037 -0.017 0.000 0.691 330 A CB 1.010 19.996 19.000 -0.023 0.000 1.291 330 A HN 0.072 nan 8.150 nan 0.000 0.404 331 F N -0.476 119.425 119.950 -0.081 0.000 2.613 331 F HA 0.871 5.397 4.527 -0.001 0.000 0.310 331 F C -0.237 175.480 175.800 -0.138 0.000 1.085 331 F CA -0.858 57.078 58.000 -0.107 0.000 0.945 331 F CB 1.633 40.573 39.000 -0.099 0.000 1.298 331 F HN 0.526 nan 8.300 nan 0.000 0.455 332 S N 2.023 117.739 115.700 0.028 0.000 2.532 332 S HA 0.893 5.362 4.470 -0.001 0.000 0.301 332 S C -1.204 173.402 174.600 0.011 0.000 1.083 332 S CA -0.546 57.609 58.200 -0.075 0.000 1.025 332 S CB 1.054 64.199 63.200 -0.092 0.000 1.056 332 S HN 0.693 nan 8.310 nan 0.000 0.494 333 L N 3.764 124.977 121.223 -0.015 0.000 2.393 333 L HA 0.655 4.995 4.340 -0.001 0.000 0.260 333 L C -1.306 175.650 176.870 0.142 0.000 1.002 333 L CA -1.106 53.759 54.840 0.042 0.000 0.818 333 L CB 1.975 44.010 42.059 -0.041 0.000 1.369 333 L HN 0.818 nan 8.230 nan 0.000 0.412 334 Y N 0.201 120.582 120.300 0.135 0.000 2.499 334 Y HA 0.868 5.417 4.550 -0.001 0.000 0.347 334 Y C -0.318 175.715 175.900 0.222 0.000 0.987 334 Y CA -1.447 56.744 58.100 0.152 0.000 1.044 334 Y CB 1.536 40.069 38.460 0.123 0.000 1.245 334 Y HN 0.598 nan 8.280 nan 0.000 0.461 335 A N 3.988 126.968 122.820 0.267 0.000 2.444 335 A HA 0.249 4.568 4.320 -0.001 0.000 0.273 335 A C 0.680 178.240 177.584 -0.041 0.000 1.136 335 A CA -0.515 51.532 52.037 0.016 0.000 0.799 335 A CB 0.125 19.167 19.000 0.070 0.000 1.081 335 A HN 1.006 nan 8.150 nan 0.000 0.509 336 K N 0.947 121.183 120.400 -0.274 0.000 2.097 336 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 336 K C 0.371 176.927 176.600 -0.073 0.000 1.049 336 K CA 1.247 57.452 56.287 -0.136 0.000 0.933 336 K CB 0.078 32.451 32.500 -0.212 0.000 0.717 336 K HN 0.764 nan 8.250 nan 0.000 0.442 337 E N 0.266 120.382 120.200 -0.140 0.000 2.445 337 E HA 0.156 4.506 4.350 -0.001 0.000 0.273 337 E C -1.251 175.295 176.600 -0.091 0.000 0.961 337 E CA -0.747 55.597 56.400 -0.093 0.000 0.807 337 E CB 0.923 30.566 29.700 -0.096 0.000 1.362 337 E HN -0.041 nan 8.360 nan 0.000 0.453 338 D N 1.029 121.397 120.400 -0.053 0.000 2.525 338 D HA 0.172 4.811 4.640 -0.001 0.000 0.235 338 D C 0.018 176.285 176.300 -0.056 0.000 1.137 338 D CA 1.060 55.039 54.000 -0.035 0.000 0.868 338 D CB 0.603 41.389 40.800 -0.022 0.000 1.180 338 D HN 0.208 nan 8.370 nan 0.000 0.465 339 T N 0.129 114.663 114.554 -0.033 0.000 2.739 339 T HA 0.433 4.783 4.350 -0.001 0.000 0.303 339 T C -1.593 173.128 174.700 0.035 0.000 1.389 339 T CA -0.638 61.442 62.100 -0.033 0.000 1.001 339 T CB 1.092 69.884 68.868 -0.126 0.000 1.436 339 T HN -0.001 nan 8.240 nan 0.000 0.500 340 V N 2.863 122.807 119.914 0.050 0.000 2.495 340 V HA 0.663 4.782 4.120 -0.001 0.000 0.298 340 V C -0.508 175.664 176.094 0.129 0.000 1.031 340 V CA -0.786 61.561 62.300 0.079 0.000 0.871 340 V CB 1.447 33.291 31.823 0.035 0.000 0.988 340 V HN 0.770 nan 8.190 nan 0.000 0.432 341 L N 4.339 125.669 121.223 0.178 0.000 2.295 341 L HA 0.778 5.117 4.340 -0.001 0.000 0.285 341 L C 1.062 178.032 176.870 0.167 0.000 1.035 341 L CA 1.254 56.215 54.840 0.202 0.000 0.806 341 L CB 1.159 43.343 42.059 0.208 0.000 1.214 341 L HN 0.937 nan 8.230 nan 0.000 0.426 342 G N 3.158 112.027 108.800 0.115 0.000 2.187 342 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.261 342 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.261 342 G C 1.030 175.927 174.900 -0.005 0.000 1.000 342 G CA 0.629 45.772 45.100 0.072 0.000 0.718 342 G HN 2.004 nan 8.290 nan 0.000 0.519 343 G N -1.285 107.511 108.800 -0.007 0.000 2.166 343 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 343 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 343 G C 0.603 175.433 174.900 -0.117 0.000 0.986 343 G CA 1.517 46.591 45.100 -0.044 0.000 0.683 343 G HN 0.887 nan 8.290 nan 0.000 0.527 344 E N -2.186 117.887 120.200 -0.212 0.000 2.550 344 E HA 0.165 4.514 4.350 -0.001 0.000 0.206 344 E C -0.568 175.730 176.600 -0.504 0.000 0.845 344 E CA -0.077 56.051 56.400 -0.452 0.000 1.461 344 E CB 0.769 29.993 29.700 -0.793 0.000 1.452 344 E HN 0.433 nan 8.360 nan 0.000 0.780 345 Y N 2.662 122.976 120.300 0.022 0.000 2.464 345 Y HA 0.305 4.855 4.550 -0.001 0.000 0.326 345 Y C -2.360 173.560 175.900 0.033 0.000 0.969 345 Y CA -3.245 54.869 58.100 0.024 0.000 1.270 345 Y CB 0.721 39.193 38.460 0.019 0.000 1.103 345 Y HN -0.076 nan 8.280 nan 0.000 0.491 346 P HA 0.157 nan 4.420 nan 0.000 0.271 346 P C -0.688 176.677 177.300 0.108 0.000 1.216 346 P CA 0.236 63.394 63.100 0.097 0.000 0.771 346 P CB 1.451 33.187 31.700 0.059 0.000 0.864 347 L N 2.513 123.794 121.223 0.096 0.000 2.370 347 L HA 0.457 4.797 4.340 -0.001 0.000 0.266 347 L C 0.665 177.569 176.870 0.057 0.000 1.002 347 L CA -0.859 54.036 54.840 0.092 0.000 0.818 347 L CB 2.252 44.397 42.059 0.143 0.000 1.325 347 L HN 0.277 nan 8.230 nan 0.000 0.418 348 E N 1.332 121.561 120.200 0.048 0.000 2.222 348 E HA 0.262 4.611 4.350 -0.001 0.000 0.272 348 E C -0.811 175.809 176.600 0.034 0.000 0.982 348 E CA -1.010 55.407 56.400 0.028 0.000 0.842 348 E CB 1.877 31.589 29.700 0.020 0.000 1.144 348 E HN 0.312 nan 8.360 nan 0.000 0.397 349 K N 0.609 121.019 120.400 0.017 0.000 2.530 349 K HA -0.100 4.220 4.320 -0.001 0.000 0.280 349 K C 0.766 177.396 176.600 0.051 0.000 1.004 349 K CA 1.356 57.660 56.287 0.028 0.000 1.071 349 K CB -0.113 32.387 32.500 0.000 0.000 0.876 349 K HN 0.775 nan 8.250 nan 0.000 0.487 350 G N 3.073 111.949 108.800 0.127 0.000 2.241 350 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.244 350 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.244 350 G C -0.364 174.607 174.900 0.119 0.000 0.998 350 G CA 0.209 45.367 45.100 0.097 0.000 0.621 350 G HN 0.749 nan 8.290 nan 0.000 0.519 351 D N 1.927 122.396 120.400 0.115 0.000 2.488 351 D HA 0.425 5.064 4.640 -0.001 0.000 0.238 351 D C 0.770 177.146 176.300 0.127 0.000 1.138 351 D CA 0.613 54.670 54.000 0.094 0.000 0.873 351 D CB 0.597 41.445 40.800 0.080 0.000 1.183 351 D HN 0.608 nan 8.370 nan 0.000 0.458 352 E N 1.071 121.307 120.200 0.060 0.000 2.214 352 E HA 0.600 4.950 4.350 -0.001 0.000 0.274 352 E C -0.407 176.139 176.600 -0.090 0.000 0.977 352 E CA -0.711 55.708 56.400 0.031 0.000 0.827 352 E CB 1.545 31.248 29.700 0.004 0.000 1.130 352 E HN 0.250 nan 8.360 nan 0.000 0.394 353 L N 2.117 123.253 121.223 -0.146 0.000 2.388 353 L HA 0.575 4.914 4.340 -0.001 0.000 0.264 353 L C -0.891 175.761 176.870 -0.363 0.000 0.998 353 L CA -1.016 53.649 54.840 -0.291 0.000 0.817 353 L CB 1.768 43.636 42.059 -0.320 0.000 1.338 353 L HN 0.442 nan 8.230 nan 0.000 0.414 354 M N 2.365 121.649 119.600 -0.527 0.000 2.321 354 M HA 0.496 4.976 4.480 -0.001 0.000 0.315 354 M C -1.368 174.636 176.300 -0.494 0.000 1.052 354 M CA -0.385 54.593 55.300 -0.537 0.000 0.936 354 M CB 1.955 34.098 32.600 -0.761 0.000 1.639 354 M HN 0.209 nan 8.290 nan 0.000 0.433 355 V N 5.980 125.542 119.914 -0.586 0.000 2.368 355 V HA 0.282 4.401 4.120 -0.001 0.000 0.266 355 V C -0.457 175.382 176.094 -0.425 0.000 1.045 355 V CA -0.710 61.215 62.300 -0.625 0.000 0.899 355 V CB 0.950 32.077 31.823 -1.161 0.000 1.006 355 V HN 0.700 nan 8.190 nan 0.000 0.470 356 L N 7.054 128.137 121.223 -0.233 0.000 2.404 356 L HA 0.359 4.698 4.340 -0.001 0.000 0.277 356 L C 1.082 177.836 176.870 -0.193 0.000 1.184 356 L CA 0.611 55.371 54.840 -0.133 0.000 1.013 356 L CB -0.144 41.892 42.059 -0.039 0.000 1.318 356 L HN 0.577 nan 8.230 nan 0.000 0.435 357 I N 4.539 124.963 120.570 -0.243 0.000 2.208 357 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 357 I C -0.534 175.302 176.117 -0.468 0.000 1.097 357 I CA 1.063 62.138 61.300 -0.375 0.000 1.363 357 I CB -1.168 36.628 38.000 -0.340 0.000 1.051 357 I HN 0.484 nan 8.210 nan 0.000 0.413 358 P HA -0.174 nan 4.420 nan 0.000 0.218 358 P C 1.549 178.709 177.300 -0.232 0.000 1.149 358 P CA 1.201 64.122 63.100 -0.297 0.000 0.817 358 P CB 0.060 31.624 31.700 -0.226 0.000 0.785 359 Q N -0.589 119.119 119.800 -0.153 0.000 2.083 359 Q HA -0.093 4.246 4.340 -0.001 0.000 0.198 359 Q C 1.950 177.931 176.000 -0.030 0.000 0.969 359 Q CA 0.947 56.705 55.803 -0.076 0.000 0.838 359 Q CB -1.312 27.408 28.738 -0.030 0.000 0.900 359 Q HN 0.060 nan 8.270 nan 0.000 0.436 360 L N 0.061 121.250 121.223 -0.056 0.000 2.051 360 L HA -0.232 4.108 4.340 -0.001 0.000 0.214 360 L C 1.508 178.532 176.870 0.257 0.000 1.076 360 L CA 2.097 56.975 54.840 0.064 0.000 0.758 360 L CB -0.542 41.526 42.059 0.016 0.000 0.890 360 L HN 0.434 nan 8.230 nan 0.000 0.433 361 H N -1.516 117.574 119.070 0.033 0.000 2.556 361 H HA 0.110 4.666 4.556 -0.000 0.000 0.268 361 H C 1.078 176.173 175.328 -0.387 0.000 0.996 361 H CA 0.015 55.987 56.048 -0.127 0.000 1.157 361 H CB 0.219 29.845 29.762 -0.226 0.000 1.355 361 H HN 0.337 nan 8.280 nan 0.000 0.597 362 R N 0.457 120.947 120.500 -0.017 0.000 2.509 362 R HA 0.016 4.355 4.340 -0.001 0.000 0.300 362 R C -0.312 176.070 176.300 0.138 0.000 0.985 362 R CA -0.207 55.880 56.100 -0.022 0.000 1.092 362 R CB 0.642 30.896 30.300 -0.077 0.000 1.237 362 R HN 0.107 nan 8.270 nan 0.000 0.546 363 D N 1.860 122.436 120.400 0.294 0.000 2.349 363 D HA -0.019 4.621 4.640 -0.001 0.000 0.266 363 D C 0.554 177.008 176.300 0.257 0.000 1.293 363 D CA 0.482 54.633 54.000 0.250 0.000 0.926 363 D CB 0.855 41.797 40.800 0.238 0.000 1.090 363 D HN 0.027 nan 8.370 nan 0.000 0.502 364 K N 1.385 121.873 120.400 0.147 0.000 2.211 364 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 364 K C 1.910 178.548 176.600 0.063 0.000 1.050 364 K CA 1.336 57.690 56.287 0.112 0.000 0.945 364 K CB -0.012 32.530 32.500 0.070 0.000 0.732 364 K HN 0.531 nan 8.250 nan 0.000 0.451 365 T N -0.566 114.012 114.554 0.041 0.000 2.929 365 T HA -0.060 4.289 4.350 -0.001 0.000 0.271 365 T C 1.710 176.368 174.700 -0.069 0.000 1.085 365 T CA 0.715 62.811 62.100 -0.006 0.000 1.125 365 T CB -0.004 68.864 68.868 0.001 0.000 0.874 365 T HN -0.043 nan 8.240 nan 0.000 0.494 366 I N -1.314 119.187 120.570 -0.114 0.000 2.947 366 I HA 0.262 4.432 4.170 -0.001 0.000 0.263 366 I C 1.615 177.450 176.117 -0.470 0.000 1.130 366 I CA 0.336 61.416 61.300 -0.368 0.000 1.448 366 I CB -0.884 36.762 38.000 -0.589 0.000 1.222 366 I HN 0.336 nan 8.210 nan 0.000 0.453 367 W N 1.601 122.866 121.300 -0.058 0.000 3.114 367 W HA 0.444 5.103 4.660 -0.001 0.000 0.279 367 W C 1.339 177.808 176.519 -0.084 0.000 1.277 367 W CA 0.837 58.126 57.345 -0.094 0.000 1.630 367 W CB 0.034 29.441 29.460 -0.090 0.000 1.087 367 W HN 0.251 nan 8.180 nan 0.000 0.637 368 G N 1.729 110.587 108.800 0.097 0.000 2.728 368 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.294 368 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.294 368 G C -0.491 174.452 174.900 0.072 0.000 1.342 368 G CA -0.175 44.959 45.100 0.057 0.000 0.866 368 G HN 0.185 nan 8.290 nan 0.000 0.534 369 D N -0.698 119.729 120.400 0.044 0.000 2.738 369 D HA 0.348 4.988 4.640 -0.001 0.000 0.246 369 D C 0.085 176.403 176.300 0.030 0.000 1.270 369 D CA -0.099 53.924 54.000 0.039 0.000 0.833 369 D CB 0.592 41.410 40.800 0.029 0.000 1.040 369 D HN 0.344 nan 8.370 nan 0.000 0.487 370 D N 0.850 121.267 120.400 0.029 0.000 2.891 370 D HA 0.010 4.649 4.640 -0.001 0.000 0.332 370 D C 1.767 178.065 176.300 -0.004 0.000 1.369 370 D CA -0.028 53.982 54.000 0.016 0.000 0.827 370 D CB 1.589 42.398 40.800 0.015 0.000 1.141 370 D HN 0.164 nan 8.370 nan 0.000 0.464 371 V N -1.666 118.243 119.914 -0.008 0.000 2.759 371 V HA -0.108 4.012 4.120 -0.001 0.000 0.256 371 V C 1.638 177.666 176.094 -0.111 0.000 1.080 371 V CA 1.189 63.451 62.300 -0.064 0.000 1.101 371 V CB -0.106 31.689 31.823 -0.047 0.000 0.698 371 V HN 0.018 nan 8.190 nan 0.000 0.477 372 E N 0.255 120.425 120.200 -0.050 0.000 2.435 372 E HA 0.089 4.439 4.350 -0.001 0.000 0.195 372 E C 0.726 177.337 176.600 0.020 0.000 1.029 372 E CA 0.091 56.479 56.400 -0.021 0.000 0.865 372 E CB -0.037 29.683 29.700 0.033 0.000 0.833 372 E HN 0.697 nan 8.360 nan 0.000 0.510 373 E N 0.465 120.668 120.200 0.005 0.000 2.373 373 E HA 0.055 4.405 4.350 -0.001 0.000 0.267 373 E C -0.548 176.050 176.600 -0.003 0.000 1.032 373 E CA -0.289 56.134 56.400 0.038 0.000 0.889 373 E CB 0.547 30.263 29.700 0.026 0.000 0.984 373 E HN -0.038 nan 8.360 nan 0.000 0.425 374 F N 3.581 123.468 119.950 -0.106 0.000 2.377 374 F HA 0.213 4.741 4.527 0.001 0.000 0.360 374 F C 0.034 175.783 175.800 -0.085 0.000 1.147 374 F CA -0.398 57.477 58.000 -0.209 0.000 1.170 374 F CB 0.209 39.051 39.000 -0.265 0.000 1.339 374 F HN 0.143 nan 8.300 nan 0.000 0.552 375 R N 7.087 127.304 120.500 -0.471 0.000 2.415 375 R HA 0.235 4.574 4.340 -0.001 0.000 0.292 375 R C -2.227 173.848 176.300 -0.375 0.000 1.295 375 R CA -1.537 54.383 56.100 -0.300 0.000 1.137 375 R CB 0.959 31.175 30.300 -0.139 0.000 1.135 375 R HN 0.346 nan 8.270 nan 0.000 0.560 376 P HA -0.160 nan 4.420 nan 0.000 0.218 376 P C 0.370 177.615 177.300 -0.093 0.000 1.148 376 P CA 1.072 63.953 63.100 -0.365 0.000 0.822 376 P CB 0.410 31.761 31.700 -0.582 0.000 0.784 377 E N -0.481 119.714 120.200 -0.008 0.000 2.333 377 E HA -0.175 4.174 4.350 -0.001 0.000 0.200 377 E C 1.826 178.408 176.600 -0.029 0.000 1.010 377 E CA 0.755 57.185 56.400 0.051 0.000 0.841 377 E CB -0.700 29.051 29.700 0.084 0.000 0.757 377 E HN 0.269 nan 8.360 nan 0.000 0.508 378 R N -0.542 119.893 120.500 -0.108 0.000 2.170 378 R HA -0.132 4.208 4.340 -0.001 0.000 0.242 378 R C 0.841 176.887 176.300 -0.424 0.000 1.145 378 R CA 1.069 57.014 56.100 -0.259 0.000 0.984 378 R CB -0.254 29.817 30.300 -0.381 0.000 0.869 378 R HN 0.230 nan 8.270 nan 0.000 0.455 379 F N -0.021 119.855 119.950 -0.123 0.000 2.660 379 F HA 0.098 4.624 4.527 -0.001 0.000 0.302 379 F C 1.844 177.600 175.800 -0.074 0.000 1.103 379 F CA -0.265 57.658 58.000 -0.129 0.000 1.340 379 F CB 0.252 39.133 39.000 -0.199 0.000 1.048 379 F HN -0.080 nan 8.300 nan 0.000 0.551 380 E N 1.788 122.016 120.200 0.046 0.000 2.049 380 E HA -0.217 4.132 4.350 -0.001 0.000 0.198 380 E C -0.178 176.444 176.600 0.037 0.000 1.007 380 E CA 1.573 58.004 56.400 0.052 0.000 0.809 380 E CB -0.179 29.540 29.700 0.032 0.000 0.749 380 E HN 0.340 nan 8.360 nan 0.000 0.450 381 N N 0.015 118.716 118.700 0.001 0.000 2.682 381 N HA 0.197 4.936 4.740 -0.001 0.000 0.252 381 N C -2.311 173.189 175.510 -0.016 0.000 1.081 381 N CA -1.071 51.979 53.050 -0.001 0.000 0.844 381 N CB 1.866 40.343 38.487 -0.016 0.000 1.167 381 N HN 0.042 nan 8.380 nan 0.000 0.523 382 P HA -0.134 nan 4.420 nan 0.000 0.221 382 P C 1.193 178.494 177.300 0.001 0.000 1.150 382 P CA 0.937 64.056 63.100 0.032 0.000 0.800 382 P CB 0.208 31.981 31.700 0.122 0.000 0.787 383 S N 0.019 115.722 115.700 0.004 0.000 2.440 383 S HA -0.136 4.333 4.470 -0.001 0.000 0.238 383 S C 2.055 176.630 174.600 -0.041 0.000 1.010 383 S CA 1.114 59.309 58.200 -0.008 0.000 0.972 383 S CB -1.309 61.891 63.200 -0.001 0.000 0.774 383 S HN 0.176 nan 8.310 nan 0.000 0.501 384 A N 1.582 124.363 122.820 -0.066 0.000 1.969 384 A HA 0.269 4.589 4.320 -0.001 0.000 0.218 384 A C 1.077 178.570 177.584 -0.152 0.000 1.169 384 A CA 0.367 52.343 52.037 -0.101 0.000 0.635 384 A CB -0.681 18.253 19.000 -0.109 0.000 0.810 384 A HN 0.598 nan 8.150 nan 0.000 0.445 385 I N 1.746 122.210 120.570 -0.177 0.000 2.598 385 I HA 0.080 4.249 4.170 -0.001 0.000 0.284 385 I C -2.002 174.011 176.117 -0.173 0.000 1.140 385 I CA -1.610 59.535 61.300 -0.259 0.000 1.420 385 I CB 0.524 38.372 38.000 -0.254 0.000 1.387 385 I HN 0.114 nan 8.210 nan 0.000 0.553 386 P HA -0.041 nan 4.420 nan 0.000 0.269 386 P C -0.834 176.421 177.300 -0.074 0.000 1.217 386 P CA -0.375 62.649 63.100 -0.127 0.000 0.783 386 P CB 0.276 31.891 31.700 -0.141 0.000 0.898 387 Q N 2.466 122.220 119.800 -0.077 0.000 2.332 387 Q HA 0.023 4.362 4.340 -0.001 0.000 0.263 387 Q C -0.120 175.821 176.000 -0.099 0.000 0.979 387 Q CA -0.056 55.642 55.803 -0.175 0.000 0.885 387 Q CB -0.293 28.274 28.738 -0.286 0.000 1.218 387 Q HN 0.667 nan 8.270 nan 0.000 0.405 388 H N 0.792 119.937 119.070 0.124 0.000 3.237 388 H HA -0.221 4.335 4.556 -0.000 0.000 0.231 388 H C 0.714 176.151 175.328 0.182 0.000 1.148 388 H CA 0.943 57.079 56.048 0.147 0.000 1.155 388 H CB -1.551 28.273 29.762 0.104 0.000 1.210 388 H HN 0.759 nan 8.280 nan 0.000 0.317 389 A N 0.058 123.030 122.820 0.254 0.000 2.030 389 A HA 0.224 4.543 4.320 -0.001 0.000 0.215 389 A C 0.511 178.476 177.584 0.636 0.000 1.164 389 A CA 0.783 53.002 52.037 0.303 0.000 0.697 389 A CB 0.334 19.339 19.000 0.008 0.000 0.827 389 A HN 0.262 nan 8.150 nan 0.000 0.457 390 F N 0.715 120.905 119.950 0.400 0.000 2.430 390 F HA 0.496 5.023 4.527 0.001 0.000 0.362 390 F C -0.080 175.984 175.800 0.439 0.000 1.103 390 F CA -1.054 57.208 58.000 0.435 0.000 1.045 390 F CB 1.198 40.437 39.000 0.399 0.000 1.276 390 F HN -0.102 nan 8.300 nan 0.000 0.444 391 K N 7.151 127.744 120.400 0.322 0.000 3.239 391 K HA 0.210 4.529 4.320 -0.001 0.000 0.204 391 K C -2.128 174.453 176.600 -0.031 0.000 1.126 391 K CA -1.153 55.218 56.287 0.139 0.000 0.948 391 K CB 0.781 33.466 32.500 0.308 0.000 0.818 391 K HN 0.326 nan 8.250 nan 0.000 0.480 392 P HA -0.079 nan 4.420 nan 0.000 0.230 392 P C 0.310 177.262 177.300 -0.580 0.000 1.158 392 P CA 0.812 63.640 63.100 -0.454 0.000 0.769 392 P CB 0.066 31.326 31.700 -0.733 0.000 0.807 393 F N -0.279 119.604 119.950 -0.111 0.000 2.668 393 F HA 0.457 4.983 4.527 -0.001 0.000 0.301 393 F C 1.708 177.404 175.800 -0.175 0.000 1.106 393 F CA 0.445 58.388 58.000 -0.094 0.000 1.289 393 F CB -0.031 38.934 39.000 -0.058 0.000 1.006 393 F HN 0.041 nan 8.300 nan 0.000 0.535 394 G N 1.397 110.084 108.800 -0.189 0.000 2.568 394 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.222 394 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.222 394 G C -1.094 173.536 174.900 -0.451 0.000 1.321 394 G CA -0.501 44.177 45.100 -0.703 0.000 0.893 394 G HN 0.433 nan 8.290 nan 0.000 0.569 395 N N -0.145 118.248 118.700 -0.512 0.000 2.235 395 N HA 0.693 5.433 4.740 -0.001 0.000 0.293 395 N C 0.651 176.097 175.510 -0.106 0.000 1.083 395 N CA 1.713 54.650 53.050 -0.187 0.000 0.801 395 N CB 1.577 40.006 38.487 -0.098 0.000 1.559 395 N HN 2.458 nan 8.380 nan 0.000 0.472 396 G N 2.088 110.888 108.800 -0.001 0.000 2.547 396 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.271 396 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.271 396 G C 0.607 175.508 174.900 0.002 0.000 1.209 396 G CA 0.668 45.776 45.100 0.013 0.000 0.959 396 G HN 0.825 nan 8.290 nan 0.000 0.563 397 Q N -0.170 119.618 119.800 -0.020 0.000 2.369 397 Q HA 0.109 4.448 4.340 -0.001 0.000 0.206 397 Q C 1.769 177.755 176.000 -0.025 0.000 0.963 397 Q CA 1.236 57.043 55.803 0.007 0.000 0.894 397 Q CB 0.098 28.856 28.738 0.034 0.000 0.965 397 Q HN 0.427 nan 8.270 nan 0.000 0.475 398 R N 0.861 121.269 120.500 -0.152 0.000 2.480 398 R HA 0.407 4.746 4.340 -0.001 0.000 0.277 398 R C 0.017 176.243 176.300 -0.123 0.000 1.008 398 R CA 0.303 56.292 56.100 -0.185 0.000 1.090 398 R CB 0.044 30.134 30.300 -0.349 0.000 1.234 398 R HN 0.305 nan 8.270 nan 0.000 0.549 399 A N 0.430 123.212 122.820 -0.063 0.000 2.346 399 A HA 0.079 4.398 4.320 -0.001 0.000 0.252 399 A C 0.320 177.918 177.584 0.024 0.000 1.089 399 A CA -0.428 51.579 52.037 -0.049 0.000 0.797 399 A CB 0.368 19.366 19.000 -0.004 0.000 1.047 399 A HN 0.473 nan 8.150 nan 0.000 0.494 400 C N 2.022 121.356 119.300 0.056 0.000 2.517 400 C HA 0.024 4.483 4.460 -0.001 0.000 0.403 400 C C 1.754 176.729 174.990 -0.025 0.000 1.467 400 C CA 0.383 59.441 59.018 0.067 0.000 1.542 400 C CB -2.014 25.859 27.740 0.222 0.000 2.482 400 C HN 0.754 nan 8.230 nan 0.000 0.610 401 I N 4.567 125.094 120.570 -0.073 0.000 2.617 401 I HA 0.078 4.247 4.170 -0.001 0.000 0.256 401 I C 1.987 177.766 176.117 -0.563 0.000 1.167 401 I CA 1.564 62.742 61.300 -0.204 0.000 1.469 401 I CB -0.101 37.830 38.000 -0.115 0.000 1.098 401 I HN 0.907 nan 8.210 nan 0.000 0.436 402 G N -0.030 108.491 108.800 -0.466 0.000 3.233 402 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.227 402 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.227 402 G C 1.215 176.066 174.900 -0.080 0.000 1.175 402 G CA -0.119 44.724 45.100 -0.428 0.000 0.781 402 G HN 0.439 nan 8.290 nan 0.000 0.542 403 Q N 0.020 119.701 119.800 -0.199 0.000 2.061 403 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 403 Q C 2.292 178.170 176.000 -0.203 0.000 0.984 403 Q CA 1.896 57.421 55.803 -0.464 0.000 0.846 403 Q CB 0.005 28.218 28.738 -0.875 0.000 0.902 403 Q HN 0.463 nan 8.270 nan 0.000 0.421 404 Q N -0.492 119.295 119.800 -0.022 0.000 2.172 404 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 404 Q C 1.591 177.758 176.000 0.278 0.000 0.964 404 Q CA 1.292 57.163 55.803 0.113 0.000 0.855 404 Q CB -0.276 28.548 28.738 0.144 0.000 0.918 404 Q HN 0.411 nan 8.270 nan 0.000 0.444 405 F N 0.952 121.038 119.950 0.228 0.000 2.075 405 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 405 F C 2.062 178.016 175.800 0.257 0.000 1.113 405 F CA 1.471 59.660 58.000 0.314 0.000 1.218 405 F CB -0.545 38.700 39.000 0.409 0.000 0.984 405 F HN 0.070 nan 8.300 nan 0.000 0.472 406 A N 0.540 123.673 122.820 0.522 0.000 1.883 406 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 406 A C 2.310 180.056 177.584 0.271 0.000 1.186 406 A CA 1.975 54.255 52.037 0.405 0.000 0.624 406 A CB -1.237 17.998 19.000 0.391 0.000 0.822 406 A HN 0.508 nan 8.150 nan 0.000 0.444 407 L N -1.995 119.365 121.223 0.228 0.000 2.109 407 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 407 L C 2.609 179.558 176.870 0.132 0.000 1.086 407 L CA 1.582 56.529 54.840 0.178 0.000 0.760 407 L CB -0.600 41.543 42.059 0.140 0.000 0.910 407 L HN 0.609 nan 8.230 nan 0.000 0.437 408 H N 0.208 119.314 119.070 0.060 0.000 2.293 408 H HA -0.221 4.334 4.556 -0.001 0.000 0.300 408 H C 2.250 177.581 175.328 0.005 0.000 1.082 408 H CA 2.134 58.193 56.048 0.017 0.000 1.308 408 H CB 0.179 29.954 29.762 0.021 0.000 1.375 408 H HN 0.268 nan 8.280 nan 0.000 0.495 409 E N -0.194 120.017 120.200 0.019 0.000 2.049 409 E HA -0.245 4.105 4.350 -0.001 0.000 0.198 409 E C 2.265 178.869 176.600 0.007 0.000 1.007 409 E CA 1.225 57.610 56.400 -0.025 0.000 0.809 409 E CB -0.295 29.404 29.700 -0.002 0.000 0.749 409 E HN 0.575 nan 8.360 nan 0.000 0.450 410 A N 0.089 122.948 122.820 0.066 0.000 1.898 410 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 410 A C 2.392 180.007 177.584 0.051 0.000 1.181 410 A CA 1.984 54.074 52.037 0.088 0.000 0.620 410 A CB -0.884 18.200 19.000 0.140 0.000 0.819 410 A HN 0.364 nan 8.150 nan 0.000 0.442 411 T N 0.224 114.782 114.554 0.006 0.000 2.708 411 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 411 T C 1.871 176.546 174.700 -0.041 0.000 1.037 411 T CA 1.518 63.608 62.100 -0.017 0.000 1.146 411 T CB -0.433 68.403 68.868 -0.054 0.000 0.865 411 T HN 0.374 nan 8.240 nan 0.000 0.435 412 L N 1.422 122.567 121.223 -0.129 0.000 1.989 412 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 412 L C 2.421 179.286 176.870 -0.008 0.000 1.071 412 L CA 1.665 56.444 54.840 -0.102 0.000 0.749 412 L CB -0.797 41.154 42.059 -0.180 0.000 0.890 412 L HN 0.067 nan 8.230 nan 0.000 0.431 413 V N -0.492 119.425 119.914 0.005 0.000 2.295 413 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 413 V C 2.502 178.655 176.094 0.098 0.000 1.049 413 V CA 1.772 64.098 62.300 0.044 0.000 1.024 413 V CB -0.736 31.114 31.823 0.046 0.000 0.648 413 V HN 0.510 nan 8.190 nan 0.000 0.447 414 L N 1.297 122.583 121.223 0.105 0.000 2.093 414 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 414 L C 2.366 179.338 176.870 0.170 0.000 1.085 414 L CA 2.286 57.214 54.840 0.146 0.000 0.755 414 L CB -1.474 40.666 42.059 0.134 0.000 0.904 414 L HN 0.287 nan 8.230 nan 0.000 0.435 415 G N -0.584 108.291 108.800 0.125 0.000 2.476 415 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 415 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 415 G C 1.564 176.556 174.900 0.155 0.000 1.164 415 G CA 1.281 46.455 45.100 0.123 0.000 0.768 415 G HN 0.422 nan 8.290 nan 0.000 0.560 416 M N -0.354 119.348 119.600 0.169 0.000 2.175 416 M HA 0.077 4.557 4.480 -0.001 0.000 0.264 416 M C 2.749 179.283 176.300 0.389 0.000 1.063 416 M CA 1.198 56.651 55.300 0.254 0.000 1.119 416 M CB -0.296 32.428 32.600 0.207 0.000 1.377 416 M HN 0.204 nan 8.290 nan 0.000 0.415 417 M N 0.093 119.938 119.600 0.409 0.000 2.080 417 M HA -0.229 4.251 4.480 -0.001 0.000 0.260 417 M C 2.040 178.776 176.300 0.726 0.000 1.068 417 M CA 1.726 57.444 55.300 0.696 0.000 1.109 417 M CB -0.481 32.502 32.600 0.640 0.000 1.342 417 M HN 0.265 nan 8.290 nan 0.000 0.405 418 L N -0.503 121.011 121.223 0.485 0.000 2.156 418 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 418 L C 2.512 179.509 176.870 0.211 0.000 1.095 418 L CA 0.982 56.060 54.840 0.397 0.000 0.770 418 L CB -0.620 41.613 42.059 0.290 0.000 0.914 418 L HN 0.311 nan 8.230 nan 0.000 0.439 419 K N -0.559 119.905 120.400 0.107 0.000 2.057 419 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 419 K C 2.036 178.482 176.600 -0.258 0.000 1.050 419 K CA 1.270 57.486 56.287 -0.118 0.000 0.935 419 K CB 0.029 32.374 32.500 -0.258 0.000 0.715 419 K HN 0.386 nan 8.250 nan 0.000 0.439 420 H N -1.656 117.359 119.070 -0.091 0.000 2.562 420 H HA 0.124 4.680 4.556 -0.001 0.000 0.267 420 H C -0.213 174.635 175.328 -0.799 0.000 0.959 420 H CA 0.498 56.263 56.048 -0.472 0.000 1.204 420 H CB 0.401 29.766 29.762 -0.661 0.000 1.430 420 H HN 0.020 nan 8.280 nan 0.000 0.545 421 F N 0.305 120.264 119.950 0.015 0.000 2.599 421 F HA 0.297 4.824 4.527 -0.001 0.000 0.311 421 F C -0.047 175.541 175.800 -0.354 0.000 1.076 421 F CA -1.152 56.689 58.000 -0.264 0.000 0.937 421 F CB 1.802 40.431 39.000 -0.619 0.000 1.282 421 F HN -0.238 nan 8.300 nan 0.000 0.460 422 D N 1.318 121.626 120.400 -0.153 0.000 2.168 422 D HA 0.379 5.019 4.640 -0.001 0.000 0.246 422 D C -1.150 174.974 176.300 -0.294 0.000 1.050 422 D CA -0.032 53.897 54.000 -0.118 0.000 0.857 422 D CB 1.831 42.620 40.800 -0.018 0.000 1.169 422 D HN 0.149 nan 8.370 nan 0.000 0.453 423 F N 0.930 120.936 119.950 0.094 0.000 2.450 423 F HA 0.256 4.782 4.527 -0.001 0.000 0.332 423 F C 0.789 176.601 175.800 0.021 0.000 1.093 423 F CA -0.726 57.290 58.000 0.028 0.000 1.003 423 F CB 1.749 40.771 39.000 0.036 0.000 1.151 423 F HN 0.123 nan 8.300 nan 0.000 0.474 424 E N 1.789 122.085 120.200 0.159 0.000 2.199 424 E HA 0.122 4.471 4.350 -0.001 0.000 0.265 424 E C -1.467 175.230 176.600 0.161 0.000 0.882 424 E CA -0.729 55.745 56.400 0.124 0.000 0.759 424 E CB 1.334 31.073 29.700 0.065 0.000 1.148 424 E HN 0.540 nan 8.360 nan 0.000 0.412 425 D N 3.336 123.831 120.400 0.158 0.000 2.551 425 D HA -0.004 4.636 4.640 -0.001 0.000 0.223 425 D C 0.904 177.286 176.300 0.137 0.000 1.144 425 D CA 0.092 54.194 54.000 0.170 0.000 1.025 425 D CB -0.199 40.684 40.800 0.137 0.000 1.085 425 D HN 0.618 nan 8.370 nan 0.000 0.506 426 H N -0.512 118.562 119.070 0.006 0.000 2.529 426 H HA 0.003 4.559 4.556 -0.001 0.000 0.277 426 H C 1.314 176.634 175.328 -0.013 0.000 0.999 426 H CA 1.207 57.247 56.048 -0.013 0.000 1.256 426 H CB 0.175 29.912 29.762 -0.042 0.000 1.402 426 H HN 0.205 nan 8.280 nan 0.000 0.566 427 T N -3.052 111.232 114.554 -0.450 0.000 3.092 427 T HA 0.059 4.409 4.350 -0.001 0.000 0.258 427 T C 0.520 175.160 174.700 -0.099 0.000 1.031 427 T CA -0.050 61.856 62.100 -0.323 0.000 0.925 427 T CB -0.476 68.162 68.868 -0.383 0.000 1.036 427 T HN 0.433 nan 8.240 nan 0.000 0.544 428 N N 1.281 119.966 118.700 -0.026 0.000 2.696 428 N HA -0.230 4.510 4.740 -0.001 0.000 0.256 428 N C -0.581 174.961 175.510 0.054 0.000 1.031 428 N CA 0.168 53.230 53.050 0.021 0.000 0.730 428 N CB -2.252 36.230 38.487 -0.009 0.000 0.894 428 N HN 0.774 nan 8.380 nan 0.000 0.544 429 Y N 0.819 121.127 120.300 0.012 0.000 2.717 429 Y HA 0.094 4.643 4.550 -0.001 0.000 0.330 429 Y C 0.759 176.689 175.900 0.050 0.000 1.217 429 Y CA 0.151 58.280 58.100 0.050 0.000 1.506 429 Y CB 0.440 39.026 38.460 0.209 0.000 1.268 429 Y HN 0.349 nan 8.280 nan 0.000 0.561 430 E N 6.668 126.459 120.200 -0.681 0.000 2.146 430 E HA 0.242 4.591 4.350 -0.001 0.000 0.282 430 E C -1.184 174.748 176.600 -1.113 0.000 0.989 430 E CA -1.070 54.955 56.400 -0.626 0.000 0.799 430 E CB 0.611 30.097 29.700 -0.356 0.000 1.088 430 E HN 0.735 nan 8.360 nan 0.000 0.397 431 L N 4.922 125.696 121.223 -0.749 0.000 2.601 431 L HA 0.044 4.384 4.340 -0.001 0.000 0.277 431 L C -0.780 175.803 176.870 -0.479 0.000 1.219 431 L CA 1.127 55.550 54.840 -0.695 0.000 0.915 431 L CB 0.441 42.157 42.059 -0.573 0.000 1.160 431 L HN 0.539 nan 8.230 nan 0.000 0.494 432 D N 5.410 125.601 120.400 -0.349 0.000 2.476 432 D HA 0.296 4.935 4.640 -0.001 0.000 0.251 432 D C -0.824 175.355 176.300 -0.201 0.000 1.291 432 D CA -0.214 53.652 54.000 -0.223 0.000 0.939 432 D CB 0.560 41.274 40.800 -0.144 0.000 1.221 432 D HN 0.441 nan 8.370 nan 0.000 0.567 433 I N 3.518 123.935 120.570 -0.255 0.000 2.291 433 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 433 I C 0.685 176.701 176.117 -0.167 0.000 1.050 433 I CA -0.659 60.487 61.300 -0.257 0.000 1.245 433 I CB 0.886 38.630 38.000 -0.427 0.000 1.405 433 I HN 0.126 nan 8.210 nan 0.000 0.478 434 K N 6.773 127.098 120.400 -0.126 0.000 2.249 434 K HA 0.274 4.594 4.320 -0.001 0.000 0.280 434 K C -0.489 176.074 176.600 -0.062 0.000 1.033 434 K CA -0.290 55.945 56.287 -0.086 0.000 0.946 434 K CB 0.782 33.237 32.500 -0.075 0.000 1.005 434 K HN 0.511 nan 8.250 nan 0.000 0.469 435 E N 2.496 122.667 120.200 -0.050 0.000 2.165 435 E HA 0.139 4.488 4.350 -0.001 0.000 0.266 435 E C -0.825 175.761 176.600 -0.023 0.000 0.889 435 E CA -0.578 55.806 56.400 -0.028 0.000 0.756 435 E CB 1.767 31.450 29.700 -0.029 0.000 1.131 435 E HN 0.691 nan 8.360 nan 0.000 0.411 436 T N 0.328 114.877 114.554 -0.009 0.000 3.697 436 T HA 0.238 4.587 4.350 -0.001 0.000 0.260 436 T C 0.798 175.508 174.700 0.017 0.000 0.998 436 T CA -0.445 61.651 62.100 -0.006 0.000 1.128 436 T CB -0.745 68.115 68.868 -0.012 0.000 1.082 436 T HN 0.580 nan 8.240 nan 0.000 0.541 437 L N -0.530 120.708 121.223 0.026 0.000 4.839 437 L HA -0.242 4.098 4.340 -0.001 0.000 0.445 437 L C 0.764 177.661 176.870 0.045 0.000 1.101 437 L CA 1.369 56.238 54.840 0.049 0.000 0.952 437 L CB -3.006 39.100 42.059 0.078 0.000 1.871 437 L HN 0.776 nan 8.230 nan 0.000 0.893 438 T N -2.067 112.501 114.554 0.024 0.000 2.926 438 T HA 0.806 5.156 4.350 -0.001 0.000 0.289 438 T C -0.319 174.409 174.700 0.045 0.000 1.054 438 T CA -0.962 61.154 62.100 0.027 0.000 1.015 438 T CB 2.491 71.353 68.868 -0.008 0.000 1.167 438 T HN 0.175 nan 8.240 nan 0.000 0.526 439 L N 0.852 122.135 121.223 0.100 0.000 2.334 439 L HA 0.731 5.070 4.340 -0.001 0.000 0.276 439 L C 0.044 177.037 176.870 0.205 0.000 1.014 439 L CA -0.959 53.972 54.840 0.151 0.000 0.815 439 L CB 1.821 44.008 42.059 0.212 0.000 1.268 439 L HN 0.669 nan 8.230 nan 0.000 0.428 440 K N 2.315 122.732 120.400 0.029 0.000 2.523 440 K HA 0.380 4.699 4.320 -0.001 0.000 0.257 440 K C -2.735 173.591 176.600 -0.456 0.000 0.932 440 K CA -1.592 54.545 56.287 -0.250 0.000 0.812 440 K CB 2.982 35.392 32.500 -0.151 0.000 1.326 440 K HN 0.212 nan 8.250 nan 0.000 0.433 441 P HA 0.049 nan 4.420 nan 0.000 0.268 441 P C -0.917 176.235 177.300 -0.247 0.000 1.541 441 P CA -0.107 62.639 63.100 -0.589 0.000 1.093 441 P CB 0.259 31.438 31.700 -0.869 0.000 1.551 442 E N 2.756 122.881 120.200 -0.125 0.000 2.376 442 E HA 0.269 4.618 4.350 -0.001 0.000 0.266 442 E C 1.090 177.714 176.600 0.040 0.000 1.009 442 E CA 0.298 56.665 56.400 -0.056 0.000 0.902 442 E CB -0.306 29.364 29.700 -0.049 0.000 0.972 442 E HN 0.686 nan 8.360 nan 0.000 0.439 443 G N 4.072 112.865 108.800 -0.012 0.000 2.143 443 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.249 443 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.249 443 G C -0.124 174.680 174.900 -0.161 0.000 0.981 443 G CA 0.090 45.196 45.100 0.010 0.000 0.665 443 G HN 0.552 nan 8.290 nan 0.000 0.528 444 F N 2.214 121.766 119.950 -0.664 0.000 2.541 444 F HA 0.510 5.036 4.527 -0.001 0.000 0.378 444 F C 0.591 176.096 175.800 -0.491 0.000 1.068 444 F CA -0.754 56.582 58.000 -1.107 0.000 1.199 444 F CB 0.817 39.216 39.000 -1.001 0.000 1.091 444 F HN 0.593 nan 8.300 nan 0.000 0.555 445 V N 5.777 125.287 119.914 -0.673 0.000 2.962 445 V HA 0.916 5.036 4.120 -0.001 0.000 0.313 445 V C -0.856 174.966 176.094 -0.454 0.000 1.099 445 V CA -0.589 61.435 62.300 -0.460 0.000 0.971 445 V CB 1.052 32.799 31.823 -0.128 0.000 1.028 445 V HN 0.926 nan 8.190 nan 0.000 0.430 446 V N -0.087 119.636 119.914 -0.319 0.000 3.181 446 V HA 0.731 4.851 4.120 -0.001 0.000 0.308 446 V C -0.863 175.081 176.094 -0.250 0.000 1.214 446 V CA -1.040 61.167 62.300 -0.156 0.000 1.053 446 V CB 2.160 33.829 31.823 -0.257 0.000 1.069 446 V HN 1.014 nan 8.190 nan 0.000 0.441 447 K N 1.191 121.438 120.400 -0.254 0.000 2.221 447 K HA 0.851 5.171 4.320 -0.001 0.000 0.258 447 K C -0.617 175.838 176.600 -0.242 0.000 0.944 447 K CA -0.344 55.739 56.287 -0.339 0.000 0.823 447 K CB 2.124 34.394 32.500 -0.383 0.000 1.113 447 K HN 1.150 nan 8.250 nan 0.000 0.431 448 A N 3.209 125.816 122.820 -0.354 0.000 2.287 448 A HA 0.300 4.620 4.320 -0.001 0.000 0.317 448 A C -0.691 176.784 177.584 -0.182 0.000 1.220 448 A CA -0.632 51.138 52.037 -0.444 0.000 0.835 448 A CB 0.667 19.161 19.000 -0.842 0.000 1.180 448 A HN 0.479 nan 8.150 nan 0.000 0.500 449 K N 2.238 122.576 120.400 -0.103 0.000 2.253 449 K HA 0.268 4.587 4.320 -0.001 0.000 0.277 449 K C 0.095 176.750 176.600 0.092 0.000 1.053 449 K CA 0.002 56.291 56.287 0.004 0.000 0.892 449 K CB 1.200 33.682 32.500 -0.029 0.000 1.102 449 K HN 0.713 nan 8.250 nan 0.000 0.469 450 S N 3.156 118.940 115.700 0.141 0.000 2.549 450 S HA 0.051 4.520 4.470 -0.001 0.000 0.286 450 S C 0.781 175.334 174.600 -0.079 0.000 1.314 450 S CA 0.194 58.394 58.200 -0.000 0.000 1.062 450 S CB 0.391 63.599 63.200 0.014 0.000 0.865 450 S HN 0.521 nan 8.310 nan 0.000 0.498 451 K N 2.624 122.928 120.400 -0.160 0.000 2.444 451 K HA 0.134 4.454 4.320 -0.001 0.000 0.193 451 K C -0.033 176.515 176.600 -0.087 0.000 1.024 451 K CA -0.111 56.112 56.287 -0.107 0.000 1.077 451 K CB 0.067 32.496 32.500 -0.119 0.000 0.833 451 K HN 0.553 nan 8.250 nan 0.000 0.517 452 K N 0.663 121.008 120.400 -0.091 0.000 3.148 452 K HA -0.201 4.118 4.320 -0.001 0.000 0.267 452 K C -0.618 175.962 176.600 -0.033 0.000 0.996 452 K CA 0.851 57.106 56.287 -0.054 0.000 0.737 452 K CB -2.276 30.203 32.500 -0.035 0.000 1.308 452 K HN 0.306 nan 8.250 nan 0.000 0.470 453 I N 1.637 122.200 120.570 -0.011 0.000 2.315 453 I HA 0.164 4.334 4.170 -0.001 0.000 0.291 453 I C -1.701 174.476 176.117 0.100 0.000 1.006 453 I CA -2.268 59.048 61.300 0.025 0.000 1.265 453 I CB 0.864 38.828 38.000 -0.060 0.000 1.387 453 I HN -0.104 nan 8.210 nan 0.000 0.475 454 P HA 0.122 nan 4.420 nan 0.000 0.269 454 P C -0.671 176.666 177.300 0.062 0.000 1.215 454 P CA -0.307 62.811 63.100 0.029 0.000 0.780 454 P CB 0.482 32.189 31.700 0.013 0.000 0.898 455 L N 0.855 122.074 121.223 -0.007 0.000 2.416 455 L HA 0.653 4.993 4.340 -0.001 0.000 0.263 455 L C 1.187 178.059 176.870 0.004 0.000 1.065 455 L CA -0.075 54.757 54.840 -0.013 0.000 0.798 455 L CB 0.291 42.295 42.059 -0.092 0.000 1.267 455 L HN 0.512 nan 8.230 nan 0.000 0.467 456 G N 0.000 108.806 108.800 0.010 0.000 5.446 456 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 456 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 456 G CA 0.000 45.108 45.100 0.014 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925