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 3ig1_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPIETVPVKL KPGMDGPKVK QWPLTEEKIK ALVEICTEME KEGKISKIGP DATA SEQUENCE ENPYNTPVFA IKKKDSTKWR KLVDFRELNK RTQDFWEVQL GIPHPAGLKK DATA SEQUENCE KKSVTVLDVG DAYFSVPLDE DFRKYTAFTI PSINNETPGI RYQYNVLPQG DATA SEQUENCE WKGSPAISQS SMTKILEPFK KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GLTTPDKKHQ KEPPFLWMGY ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLSKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQLEKE PIVGAETFYV DGAANRETKL DATA SEQUENCE GKAGYVTNKG RQKVVPLTNT TNQKTELQAI YLALQDSGLE VNIVTDSQYA DATA SEQUENCE LGIIQAQPDK SESELVNQII EQLIKKEKVY LAWVPAHKGI GGNEQVDKLV DATA SEQUENCE SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.623 174.600 0.038 0.000 1.055 3 S CA 0.000 58.218 58.200 0.030 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 P HA 0.171 nan 4.420 nan 0.000 0.223 4 P C 0.187 177.591 177.300 0.174 0.000 1.151 4 P CA 0.614 63.705 63.100 -0.016 0.000 0.787 4 P CB -0.082 31.524 31.700 -0.157 0.000 0.788 5 I N 0.806 121.544 120.570 0.280 0.000 2.581 5 I HA 0.116 4.284 4.170 -0.004 0.000 0.288 5 I C 0.885 177.136 176.117 0.223 0.000 1.047 5 I CA -0.666 60.850 61.300 0.359 0.000 1.374 5 I CB 0.642 38.796 38.000 0.256 0.000 1.423 5 I HN -0.080 nan 8.210 nan 0.000 0.549 6 E N 4.508 124.835 120.200 0.212 0.000 2.223 6 E HA 0.105 4.453 4.350 -0.004 0.000 0.282 6 E C -0.295 176.373 176.600 0.114 0.000 1.046 6 E CA -0.598 55.888 56.400 0.143 0.000 0.857 6 E CB 0.835 30.616 29.700 0.134 0.000 1.055 6 E HN 0.675 nan 8.360 nan 0.000 0.409 7 T N 0.740 115.356 114.554 0.102 0.000 2.930 7 T HA 0.145 4.493 4.350 -0.004 0.000 0.306 7 T C 0.311 175.069 174.700 0.097 0.000 1.045 7 T CA -0.868 61.292 62.100 0.100 0.000 1.134 7 T CB 0.886 69.811 68.868 0.095 0.000 0.961 7 T HN 0.142 nan 8.240 nan 0.000 0.545 8 V N 6.192 126.170 119.914 0.106 0.000 2.649 8 V HA 0.356 4.473 4.120 -0.004 0.000 0.292 8 V C -1.631 174.524 176.094 0.103 0.000 1.055 8 V CA -1.794 60.569 62.300 0.104 0.000 1.023 8 V CB 0.701 32.600 31.823 0.127 0.000 0.992 8 V HN 0.881 nan 8.190 nan 0.000 0.480 9 P HA 0.284 nan 4.420 nan 0.000 0.282 9 P C -0.972 176.355 177.300 0.046 0.000 1.274 9 P CA -0.035 63.106 63.100 0.069 0.000 0.770 9 P CB 1.356 33.087 31.700 0.053 0.000 0.867 10 V N 5.174 125.102 119.914 0.024 0.000 2.604 10 V HA 0.404 4.522 4.120 -0.004 0.000 0.305 10 V C 0.261 176.311 176.094 -0.074 0.000 1.043 10 V CA -0.563 61.669 62.300 -0.114 0.000 0.888 10 V CB 2.149 33.752 31.823 -0.367 0.000 0.995 10 V HN 0.457 nan 8.190 nan 0.000 0.429 11 K N 4.118 124.463 120.400 -0.092 0.000 2.316 11 K HA 0.662 4.980 4.320 -0.004 0.000 0.251 11 K C -0.997 175.641 176.600 0.064 0.000 0.934 11 K CA -0.719 55.597 56.287 0.049 0.000 0.802 11 K CB 2.502 35.006 32.500 0.006 0.000 1.171 11 K HN 0.455 nan 8.250 nan 0.000 0.426 12 L N 2.359 123.674 121.223 0.155 0.000 2.472 12 L HA 0.158 4.495 4.340 -0.004 0.000 0.260 12 L C 0.643 177.516 176.870 0.005 0.000 1.209 12 L CA -0.199 54.683 54.840 0.070 0.000 0.817 12 L CB 0.296 42.263 42.059 -0.154 0.000 1.106 12 L HN 0.429 nan 8.230 nan 0.000 0.479 13 K N 2.082 122.478 120.400 -0.007 0.000 2.440 13 K HA 0.084 4.402 4.320 -0.004 0.000 0.270 13 K C -2.160 174.430 176.600 -0.016 0.000 0.980 13 K CA -1.228 55.048 56.287 -0.020 0.000 0.953 13 K CB -0.162 32.331 32.500 -0.011 0.000 0.925 13 K HN 0.357 nan 8.250 nan 0.000 0.497 14 P HA -0.069 nan 4.420 nan 0.000 0.267 14 P C 0.547 177.847 177.300 -0.000 0.000 1.209 14 P CA 0.590 63.688 63.100 -0.005 0.000 0.763 14 P CB 0.669 32.365 31.700 -0.007 0.000 0.816 15 G N 2.629 111.433 108.800 0.006 0.000 2.225 15 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.254 15 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.254 15 G C 0.208 175.113 174.900 0.008 0.000 0.988 15 G CA -0.036 45.070 45.100 0.011 0.000 0.625 15 G HN 0.488 nan 8.290 nan 0.000 0.527 16 M N 0.741 120.337 119.600 -0.006 0.000 2.314 16 M HA 0.532 5.010 4.480 -0.004 0.000 0.342 16 M C 0.040 176.314 176.300 -0.043 0.000 1.171 16 M CA -0.472 54.816 55.300 -0.020 0.000 1.098 16 M CB 1.237 33.819 32.600 -0.031 0.000 1.559 16 M HN 0.222 nan 8.290 nan 0.000 0.459 17 D N 0.672 121.049 120.400 -0.038 0.000 2.449 17 D HA 0.522 5.160 4.640 -0.004 0.000 0.250 17 D C -0.141 176.041 176.300 -0.195 0.000 1.050 17 D CA -0.224 53.753 54.000 -0.039 0.000 1.024 17 D CB 1.387 42.244 40.800 0.095 0.000 1.218 17 D HN 0.661 nan 8.370 nan 0.000 0.566 18 G N 0.182 108.735 108.800 -0.412 0.000 2.630 18 G HA2 0.284 4.241 3.960 -0.004 0.000 0.236 18 G HA3 0.284 4.241 3.960 -0.004 0.000 0.236 18 G C -2.140 172.571 174.900 -0.315 0.000 1.248 18 G CA -0.844 43.692 45.100 -0.940 0.000 0.844 18 G HN 0.467 nan 8.290 nan 0.000 0.588 19 P HA 0.235 nan 4.420 nan 0.000 0.277 19 P C -0.754 176.623 177.300 0.127 0.000 1.354 19 P CA -0.241 62.864 63.100 0.007 0.000 0.891 19 P CB 0.768 32.484 31.700 0.027 0.000 1.058 20 K N 2.462 122.952 120.400 0.150 0.000 2.262 20 K HA 0.474 4.792 4.320 -0.004 0.000 0.282 20 K C -0.075 176.562 176.600 0.061 0.000 1.066 20 K CA -0.523 55.848 56.287 0.140 0.000 0.901 20 K CB 1.184 33.760 32.500 0.127 0.000 1.089 20 K HN 0.205 nan 8.250 nan 0.000 0.476 21 V N 2.651 122.582 119.914 0.028 0.000 3.141 21 V HA 0.372 4.489 4.120 -0.004 0.000 0.312 21 V C -0.763 175.267 176.094 -0.108 0.000 1.157 21 V CA -1.070 61.207 62.300 -0.038 0.000 1.041 21 V CB 2.470 34.272 31.823 -0.036 0.000 1.071 21 V HN 0.616 nan 8.190 nan 0.000 0.441 22 K N 1.528 121.789 120.400 -0.232 0.000 2.159 22 K HA 0.516 4.834 4.320 -0.004 0.000 0.266 22 K C -0.811 175.482 176.600 -0.512 0.000 0.975 22 K CA -0.648 55.441 56.287 -0.331 0.000 0.865 22 K CB 1.732 34.001 32.500 -0.384 0.000 1.087 22 K HN 0.559 nan 8.250 nan 0.000 0.446 23 Q N 2.193 121.800 119.800 -0.322 0.000 2.286 23 Q HA 0.105 4.442 4.340 -0.004 0.000 0.257 23 Q C -1.514 174.354 176.000 -0.220 0.000 0.941 23 Q CA -0.023 55.638 55.803 -0.236 0.000 0.912 23 Q CB 0.529 29.240 28.738 -0.046 0.000 1.192 23 Q HN 0.363 nan 8.270 nan 0.000 0.410 24 W N 6.562 127.947 121.300 0.143 0.000 2.322 24 W HA 0.337 4.995 4.660 -0.004 0.000 0.307 24 W C -1.662 174.911 176.519 0.090 0.000 1.220 24 W CA -2.035 55.385 57.345 0.126 0.000 1.210 24 W CB 0.617 30.184 29.460 0.180 0.000 1.223 24 W HN 0.567 nan 8.180 nan 0.000 0.511 25 P HA 0.040 nan 4.420 nan 0.000 0.265 25 P C -0.612 176.766 177.300 0.131 0.000 1.193 25 P CA 0.551 63.747 63.100 0.160 0.000 0.765 25 P CB 1.165 32.939 31.700 0.123 0.000 0.823 26 L N 1.617 122.889 121.223 0.083 0.000 2.256 26 L HA 0.508 4.846 4.340 -0.004 0.000 0.261 26 L C 1.018 177.883 176.870 -0.008 0.000 1.022 26 L CA -0.944 53.917 54.840 0.035 0.000 0.828 26 L CB 1.818 43.898 42.059 0.034 0.000 1.374 26 L HN 0.343 nan 8.230 nan 0.000 0.436 27 T N -3.782 110.741 114.554 -0.052 0.000 2.889 27 T HA 0.174 4.522 4.350 -0.004 0.000 0.291 27 T C 0.771 175.410 174.700 -0.102 0.000 0.995 27 T CA -0.656 61.401 62.100 -0.072 0.000 1.092 27 T CB 1.295 70.109 68.868 -0.089 0.000 0.954 27 T HN 0.625 nan 8.240 nan 0.000 0.506 28 E N 1.114 121.269 120.200 -0.075 0.000 2.208 28 E HA -0.281 4.067 4.350 -0.004 0.000 0.202 28 E C 1.963 178.484 176.600 -0.131 0.000 1.014 28 E CA 1.981 58.334 56.400 -0.077 0.000 0.819 28 E CB 0.006 29.676 29.700 -0.049 0.000 0.735 28 E HN 0.979 nan 8.360 nan 0.000 0.469 29 E N 0.665 120.754 120.200 -0.185 0.000 2.285 29 E HA -0.105 4.243 4.350 -0.004 0.000 0.194 29 E C 1.684 177.933 176.600 -0.584 0.000 0.997 29 E CA 0.714 56.933 56.400 -0.301 0.000 0.845 29 E CB 0.037 29.589 29.700 -0.247 0.000 0.782 29 E HN 0.065 nan 8.360 nan 0.000 0.491 30 K N 0.305 120.396 120.400 -0.515 0.000 2.262 30 K HA 0.156 4.474 4.320 -0.004 0.000 0.200 30 K C 1.992 178.418 176.600 -0.290 0.000 1.049 30 K CA 0.412 56.361 56.287 -0.565 0.000 0.979 30 K CB 0.206 32.485 32.500 -0.368 0.000 0.773 30 K HN 0.159 nan 8.250 nan 0.000 0.474 31 I N 1.153 121.615 120.570 -0.180 0.000 2.206 31 I HA -0.235 3.932 4.170 -0.004 0.000 0.239 31 I C 2.077 178.149 176.117 -0.075 0.000 1.078 31 I CA 1.100 62.352 61.300 -0.080 0.000 1.367 31 I CB -0.161 37.817 38.000 -0.037 0.000 1.078 31 I HN 0.062 nan 8.210 nan 0.000 0.413 32 K N 1.070 121.414 120.400 -0.093 0.000 2.049 32 K HA -0.309 4.009 4.320 -0.004 0.000 0.219 32 K C 2.192 178.758 176.600 -0.057 0.000 1.056 32 K CA 2.183 58.433 56.287 -0.063 0.000 0.946 32 K CB -0.498 31.958 32.500 -0.072 0.000 0.723 32 K HN 0.361 nan 8.250 nan 0.000 0.453 33 A N 1.520 124.271 122.820 -0.116 0.000 1.859 33 A HA -0.251 4.066 4.320 -0.004 0.000 0.218 33 A C 2.191 179.766 177.584 -0.014 0.000 1.209 33 A CA 1.909 53.908 52.037 -0.063 0.000 0.639 33 A CB -1.062 17.845 19.000 -0.154 0.000 0.835 33 A HN 0.275 nan 8.150 nan 0.000 0.450 34 L N -0.861 120.343 121.223 -0.031 0.000 1.991 34 L HA -0.272 4.066 4.340 -0.004 0.000 0.221 34 L C 2.578 179.460 176.870 0.021 0.000 1.079 34 L CA 2.023 56.866 54.840 0.005 0.000 0.778 34 L CB -0.797 41.270 42.059 0.013 0.000 0.893 34 L HN 0.395 nan 8.230 nan 0.000 0.437 35 V N -0.334 119.606 119.914 0.043 0.000 2.527 35 V HA -0.309 3.809 4.120 -0.004 0.000 0.255 35 V C 2.273 178.393 176.094 0.043 0.000 1.081 35 V CA 2.056 64.400 62.300 0.072 0.000 1.092 35 V CB -0.284 31.583 31.823 0.073 0.000 0.673 35 V HN 0.505 nan 8.190 nan 0.000 0.470 36 E N 0.099 120.316 120.200 0.029 0.000 2.011 36 E HA -0.139 4.209 4.350 -0.004 0.000 0.191 36 E C 2.110 178.724 176.600 0.024 0.000 0.980 36 E CA 1.573 57.991 56.400 0.031 0.000 0.814 36 E CB -0.327 29.396 29.700 0.038 0.000 0.775 36 E HN 0.631 nan 8.360 nan 0.000 0.454 37 I N 1.460 122.048 120.570 0.030 0.000 2.229 37 I HA -0.379 3.789 4.170 -0.004 0.000 0.250 37 I C 2.584 178.692 176.117 -0.015 0.000 1.096 37 I CA 0.971 62.289 61.300 0.029 0.000 1.358 37 I CB -0.451 37.575 38.000 0.044 0.000 1.047 37 I HN 0.226 nan 8.210 nan 0.000 0.422 38 C N -0.114 119.145 119.300 -0.069 0.000 2.489 38 C HA -0.116 4.341 4.460 -0.004 0.000 0.279 38 C C 3.015 177.911 174.990 -0.158 0.000 1.266 38 C CA 1.428 60.312 59.018 -0.224 0.000 1.707 38 C CB -1.057 26.443 27.740 -0.401 0.000 2.059 38 C HN 0.491 nan 8.230 nan 0.000 0.481 39 T N 1.217 115.749 114.554 -0.036 0.000 2.721 39 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 39 T C 1.476 176.182 174.700 0.010 0.000 1.038 39 T CA 1.922 64.038 62.100 0.027 0.000 1.145 39 T CB -0.395 68.501 68.868 0.047 0.000 0.858 39 T HN 0.687 nan 8.240 nan 0.000 0.459 40 E N 0.584 120.786 120.200 0.003 0.000 2.028 40 E HA 0.007 4.354 4.350 -0.004 0.000 0.190 40 E C 2.343 178.942 176.600 -0.001 0.000 0.984 40 E CA 0.879 57.287 56.400 0.013 0.000 0.800 40 E CB -0.245 29.473 29.700 0.030 0.000 0.758 40 E HN 0.433 nan 8.360 nan 0.000 0.448 41 M N 0.866 120.454 119.600 -0.019 0.000 2.106 41 M HA -0.218 4.260 4.480 -0.004 0.000 0.259 41 M C 2.369 178.609 176.300 -0.101 0.000 1.068 41 M CA 1.385 56.652 55.300 -0.054 0.000 1.100 41 M CB -0.202 32.349 32.600 -0.081 0.000 1.351 41 M HN 0.118 nan 8.290 nan 0.000 0.404 42 E N 0.076 120.227 120.200 -0.081 0.000 2.204 42 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 42 E C 1.826 178.418 176.600 -0.013 0.000 0.990 42 E CA 0.863 57.252 56.400 -0.017 0.000 0.821 42 E CB 0.248 30.014 29.700 0.109 0.000 0.750 42 E HN 0.289 nan 8.360 nan 0.000 0.477 43 K N 0.540 120.934 120.400 -0.010 0.000 2.062 43 K HA -0.104 4.213 4.320 -0.004 0.000 0.205 43 K C 1.820 178.410 176.600 -0.017 0.000 1.051 43 K CA 0.902 57.186 56.287 -0.005 0.000 0.941 43 K CB -0.093 32.410 32.500 0.006 0.000 0.719 43 K HN 0.031 nan 8.250 nan 0.000 0.440 44 E N -0.441 119.743 120.200 -0.028 0.000 2.478 44 E HA 0.016 4.363 4.350 -0.004 0.000 0.198 44 E C 0.824 177.385 176.600 -0.065 0.000 1.046 44 E CA 0.640 57.019 56.400 -0.036 0.000 0.870 44 E CB -0.074 29.608 29.700 -0.030 0.000 0.818 44 E HN 0.482 nan 8.360 nan 0.000 0.527 45 G N 0.592 109.348 108.800 -0.073 0.000 2.143 45 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.249 45 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.249 45 G C 1.069 175.886 174.900 -0.138 0.000 0.981 45 G CA 0.637 45.689 45.100 -0.080 0.000 0.665 45 G HN 0.136 nan 8.290 nan 0.000 0.528 46 K N -0.155 120.109 120.400 -0.226 0.000 2.057 46 K HA 0.098 4.416 4.320 -0.004 0.000 0.206 46 K C 1.680 178.080 176.600 -0.334 0.000 1.050 46 K CA 1.788 57.835 56.287 -0.401 0.000 0.935 46 K CB -0.143 31.934 32.500 -0.705 0.000 0.715 46 K HN 0.956 nan 8.250 nan 0.000 0.439 47 I N -3.105 117.306 120.570 -0.266 0.000 3.074 47 I HA 0.391 4.559 4.170 -0.004 0.000 0.310 47 I C -0.853 175.243 176.117 -0.035 0.000 1.153 47 I CA -0.901 60.269 61.300 -0.215 0.000 0.993 47 I CB 2.525 40.331 38.000 -0.323 0.000 1.237 47 I HN -0.301 nan 8.210 nan 0.000 0.443 48 S N 1.650 117.355 115.700 0.009 0.000 2.600 48 S HA 0.487 4.954 4.470 -0.004 0.000 0.300 48 S C -0.725 173.851 174.600 -0.041 0.000 1.087 48 S CA -0.982 57.230 58.200 0.020 0.000 0.965 48 S CB 1.793 64.963 63.200 -0.052 0.000 1.089 48 S HN 0.492 nan 8.310 nan 0.000 0.496 49 K N 2.030 122.297 120.400 -0.222 0.000 2.339 49 K HA 0.320 4.637 4.320 -0.004 0.000 0.286 49 K C -0.192 176.225 176.600 -0.304 0.000 1.050 49 K CA -0.024 55.958 56.287 -0.509 0.000 0.956 49 K CB 0.113 32.318 32.500 -0.491 0.000 0.990 49 K HN 0.519 nan 8.250 nan 0.000 0.475 50 I N -0.208 120.173 120.570 -0.314 0.000 2.499 50 I HA 0.304 4.472 4.170 -0.004 0.000 0.296 50 I C 1.007 177.011 176.117 -0.188 0.000 0.992 50 I CA -0.972 60.201 61.300 -0.212 0.000 1.297 50 I CB 0.835 38.721 38.000 -0.191 0.000 1.410 50 I HN 0.526 nan 8.210 nan 0.000 0.507 51 G N 3.653 112.367 108.800 -0.143 0.000 2.680 51 G HA2 0.131 4.089 3.960 -0.004 0.000 0.274 51 G HA3 0.131 4.089 3.960 -0.004 0.000 0.274 51 G C -1.171 173.657 174.900 -0.120 0.000 1.292 51 G CA -0.538 44.490 45.100 -0.120 0.000 1.007 51 G HN 0.667 nan 8.290 nan 0.000 0.578 52 P HA -0.118 nan 4.420 nan 0.000 0.217 52 P C 1.419 178.663 177.300 -0.092 0.000 1.150 52 P CA 1.579 64.625 63.100 -0.090 0.000 0.832 52 P CB 0.010 31.666 31.700 -0.073 0.000 0.787 53 E N -0.544 119.599 120.200 -0.095 0.000 2.472 53 E HA -0.108 4.240 4.350 -0.004 0.000 0.200 53 E C 0.710 177.234 176.600 -0.127 0.000 1.046 53 E CA 0.170 56.510 56.400 -0.101 0.000 0.871 53 E CB -0.774 28.871 29.700 -0.092 0.000 0.806 53 E HN 0.191 nan 8.360 nan 0.000 0.533 54 N N 2.355 120.972 118.700 -0.138 0.000 2.482 54 N HA 0.028 4.765 4.740 -0.004 0.000 0.260 54 N C -1.606 173.777 175.510 -0.212 0.000 1.236 54 N CA -1.251 51.693 53.050 -0.178 0.000 0.938 54 N CB 1.354 39.754 38.487 -0.146 0.000 1.128 54 N HN -0.071 nan 8.380 nan 0.000 0.448 55 P HA 0.165 nan 4.420 nan 0.000 0.275 55 P C -0.802 176.299 177.300 -0.332 0.000 1.310 55 P CA 0.288 63.156 63.100 -0.387 0.000 0.904 55 P CB 0.284 31.689 31.700 -0.491 0.000 1.381 56 Y N 0.660 120.961 120.300 0.002 0.000 2.534 56 Y HA 0.624 5.171 4.550 -0.004 0.000 0.329 56 Y C 0.708 176.622 175.900 0.022 0.000 1.154 56 Y CA -1.195 56.924 58.100 0.031 0.000 1.192 56 Y CB 0.800 39.307 38.460 0.077 0.000 1.275 56 Y HN -0.174 nan 8.280 nan 0.000 0.491 57 N N -1.290 117.546 118.700 0.227 0.000 2.745 57 N HA 0.550 5.288 4.740 -0.004 0.000 0.256 57 N C -1.909 173.679 175.510 0.131 0.000 1.268 57 N CA -0.405 52.732 53.050 0.145 0.000 0.887 57 N CB 1.792 40.323 38.487 0.073 0.000 1.575 57 N HN 0.572 nan 8.380 nan 0.000 0.496 58 T N 2.041 116.678 114.554 0.138 0.000 2.893 58 T HA 0.558 4.905 4.350 -0.004 0.000 0.293 58 T C -2.849 171.833 174.700 -0.030 0.000 1.027 58 T CA -1.022 61.116 62.100 0.064 0.000 0.988 58 T CB 2.024 70.957 68.868 0.109 0.000 1.043 58 T HN 0.293 nan 8.240 nan 0.000 0.461 59 P HA 0.270 nan 4.420 nan 0.000 0.271 59 P C -0.989 176.075 177.300 -0.393 0.000 1.226 59 P CA -0.352 62.603 63.100 -0.242 0.000 0.765 59 P CB 0.590 32.123 31.700 -0.278 0.000 0.835 60 V N 6.257 126.050 119.914 -0.201 0.000 2.398 60 V HA 0.511 4.629 4.120 -0.004 0.000 0.286 60 V C -0.944 175.207 176.094 0.095 0.000 1.026 60 V CA -0.454 61.724 62.300 -0.203 0.000 0.868 60 V CB -0.273 31.464 31.823 -0.143 0.000 0.982 60 V HN 0.384 nan 8.190 nan 0.000 0.443 61 F N 4.431 124.362 119.950 -0.031 0.000 2.598 61 F HA 0.869 5.394 4.527 -0.004 0.000 0.327 61 F C 0.279 176.085 175.800 0.009 0.000 1.057 61 F CA -1.063 56.948 58.000 0.018 0.000 0.957 61 F CB 2.372 41.389 39.000 0.029 0.000 1.278 61 F HN 0.580 nan 8.300 nan 0.000 0.484 62 A N 2.703 125.674 122.820 0.250 0.000 2.429 62 A HA 0.733 5.050 4.320 -0.004 0.000 0.289 62 A C -1.768 176.006 177.584 0.316 0.000 1.043 62 A CA -0.373 51.791 52.037 0.212 0.000 0.722 62 A CB 1.445 20.522 19.000 0.130 0.000 1.243 62 A HN 0.556 nan 8.150 nan 0.000 0.415 63 I N 1.317 122.072 120.570 0.308 0.000 3.354 63 I HA 0.604 4.772 4.170 -0.004 0.000 0.316 63 I C -0.681 175.496 176.117 0.100 0.000 1.182 63 I CA -0.948 60.519 61.300 0.278 0.000 0.942 63 I CB 2.018 40.096 38.000 0.131 0.000 1.299 63 I HN 0.722 nan 8.210 nan 0.000 0.473 64 K N 2.406 122.728 120.400 -0.129 0.000 2.336 64 K HA 0.178 4.496 4.320 -0.004 0.000 0.262 64 K C -0.238 176.274 176.600 -0.146 0.000 0.992 64 K CA 0.250 56.369 56.287 -0.279 0.000 0.927 64 K CB 0.294 32.590 32.500 -0.340 0.000 0.956 64 K HN 0.439 nan 8.250 nan 0.000 0.495 65 K N -0.062 120.246 120.400 -0.153 0.000 2.425 65 K HA 0.255 4.573 4.320 -0.004 0.000 0.201 65 K C -0.528 176.019 176.600 -0.089 0.000 1.128 65 K CA 0.542 56.775 56.287 -0.091 0.000 1.000 65 K CB 0.603 33.067 32.500 -0.061 0.000 0.961 65 K HN 0.735 nan 8.250 nan 0.000 0.555 66 K N -1.136 119.196 120.400 -0.114 0.000 2.617 66 K HA 0.163 4.480 4.320 -0.004 0.000 0.293 66 K C -0.749 175.781 176.600 -0.118 0.000 1.034 66 K CA -0.581 55.649 56.287 -0.095 0.000 0.884 66 K CB 0.817 33.273 32.500 -0.074 0.000 1.541 66 K HN -0.322 nan 8.250 nan 0.000 0.409 67 D N 0.666 121.007 120.400 -0.098 0.000 2.363 67 D HA -0.039 4.599 4.640 -0.004 0.000 0.220 67 D C -0.137 176.100 176.300 -0.106 0.000 0.994 67 D CA 0.605 54.539 54.000 -0.109 0.000 0.890 67 D CB 0.212 40.961 40.800 -0.085 0.000 0.906 67 D HN 0.406 nan 8.370 nan 0.000 0.530 68 S N 0.129 115.775 115.700 -0.091 0.000 3.900 68 S HA 0.048 4.516 4.470 -0.004 0.000 0.248 68 S C 0.396 174.928 174.600 -0.113 0.000 1.310 68 S CA -0.485 57.668 58.200 -0.080 0.000 0.915 68 S CB 0.235 63.401 63.200 -0.056 0.000 1.588 68 S HN -0.012 nan 8.310 nan 0.000 0.472 69 T N 3.361 117.825 114.554 -0.150 0.000 2.871 69 T HA 0.167 4.514 4.350 -0.004 0.000 0.296 69 T C -0.109 174.435 174.700 -0.260 0.000 0.998 69 T CA 0.477 62.422 62.100 -0.257 0.000 1.162 69 T CB -0.052 68.642 68.868 -0.291 0.000 0.947 69 T HN 0.597 nan 8.240 nan 0.000 0.536 70 K N 3.205 123.389 120.400 -0.359 0.000 2.555 70 K HA 0.378 4.696 4.320 -0.004 0.000 0.279 70 K C -1.703 174.656 176.600 -0.401 0.000 0.986 70 K CA -0.840 55.293 56.287 -0.257 0.000 0.880 70 K CB 1.667 34.121 32.500 -0.077 0.000 1.474 70 K HN 0.537 nan 8.250 nan 0.000 0.433 71 W N 1.834 123.137 121.300 0.005 0.000 2.471 71 W HA 0.508 5.166 4.660 -0.004 0.000 0.318 71 W C 0.205 176.730 176.519 0.009 0.000 1.034 71 W CA -0.571 56.778 57.345 0.007 0.000 1.224 71 W CB 1.187 30.653 29.460 0.010 0.000 1.335 71 W HN 0.328 nan 8.180 nan 0.000 0.452 72 R N 2.087 122.700 120.500 0.188 0.000 2.691 72 R HA 0.559 4.897 4.340 -0.004 0.000 0.259 72 R C -0.393 175.986 176.300 0.131 0.000 1.048 72 R CA -1.054 55.120 56.100 0.122 0.000 1.086 72 R CB 1.150 31.488 30.300 0.064 0.000 1.166 72 R HN 0.441 nan 8.270 nan 0.000 0.526 73 K N 1.819 122.272 120.400 0.088 0.000 2.156 73 K HA 0.378 4.696 4.320 -0.004 0.000 0.271 73 K C -1.622 175.007 176.600 0.048 0.000 0.995 73 K CA -0.546 55.775 56.287 0.058 0.000 0.890 73 K CB 1.216 33.728 32.500 0.020 0.000 1.073 73 K HN 0.315 nan 8.250 nan 0.000 0.454 74 L N 4.769 126.009 121.223 0.027 0.000 2.406 74 L HA 0.476 4.814 4.340 -0.004 0.000 0.272 74 L C -1.755 175.023 176.870 -0.155 0.000 0.980 74 L CA -0.602 54.241 54.840 0.005 0.000 0.831 74 L CB 2.111 44.233 42.059 0.105 0.000 1.253 74 L HN 0.555 nan 8.230 nan 0.000 0.406 75 V N 3.265 123.014 119.914 -0.274 0.000 2.459 75 V HA 0.355 4.473 4.120 -0.004 0.000 0.295 75 V C -0.525 175.157 176.094 -0.687 0.000 1.029 75 V CA -0.621 61.303 62.300 -0.626 0.000 0.874 75 V CB 1.600 32.849 31.823 -0.956 0.000 0.985 75 V HN 0.708 nan 8.190 nan 0.000 0.438 76 D N 3.782 123.772 120.400 -0.683 0.000 2.517 76 D HA 0.220 4.858 4.640 -0.004 0.000 0.220 76 D C -0.093 176.033 176.300 -0.289 0.000 1.158 76 D CA -0.161 53.582 54.000 -0.429 0.000 0.992 76 D CB -0.257 40.266 40.800 -0.462 0.000 1.058 76 D HN 0.428 nan 8.370 nan 0.000 0.516 77 F N 2.415 122.372 119.950 0.011 0.000 2.659 77 F HA 0.248 4.773 4.527 -0.004 0.000 0.360 77 F C 1.976 177.830 175.800 0.089 0.000 1.218 77 F CA -0.493 57.553 58.000 0.077 0.000 1.317 77 F CB 0.354 39.440 39.000 0.143 0.000 1.697 77 F HN 0.195 nan 8.300 nan 0.000 0.637 78 R N 0.117 120.734 120.500 0.195 0.000 2.103 78 R HA -0.017 4.321 4.340 -0.004 0.000 0.212 78 R C 1.844 178.231 176.300 0.144 0.000 1.107 78 R CA 0.551 56.741 56.100 0.149 0.000 1.025 78 R CB 0.226 30.590 30.300 0.107 0.000 0.929 78 R HN 0.274 nan 8.270 nan 0.000 0.456 79 E N 1.062 121.343 120.200 0.134 0.000 2.106 79 E HA -0.161 4.186 4.350 -0.004 0.000 0.192 79 E C 1.858 178.532 176.600 0.125 0.000 0.984 79 E CA 0.693 57.158 56.400 0.109 0.000 0.806 79 E CB -0.168 29.583 29.700 0.086 0.000 0.750 79 E HN 0.127 nan 8.360 nan 0.000 0.458 80 L N 1.741 123.078 121.223 0.189 0.000 2.156 80 L HA -0.023 4.315 4.340 -0.004 0.000 0.208 80 L C 1.405 178.455 176.870 0.300 0.000 1.095 80 L CA 1.495 56.468 54.840 0.221 0.000 0.770 80 L CB -0.621 41.605 42.059 0.277 0.000 0.914 80 L HN -0.055 nan 8.230 nan 0.000 0.439 81 N N -0.099 118.771 118.700 0.283 0.000 2.331 81 N HA -0.123 4.615 4.740 -0.004 0.000 0.180 81 N C 1.667 177.250 175.510 0.121 0.000 1.019 81 N CA 0.894 54.059 53.050 0.192 0.000 0.881 81 N CB -0.056 38.512 38.487 0.135 0.000 0.972 81 N HN 0.442 nan 8.380 nan 0.000 0.435 82 K N 0.518 120.986 120.400 0.113 0.000 2.097 82 K HA 0.041 4.359 4.320 -0.004 0.000 0.205 82 K C 1.406 178.048 176.600 0.071 0.000 1.050 82 K CA 0.846 57.179 56.287 0.076 0.000 0.938 82 K CB 0.054 32.593 32.500 0.066 0.000 0.718 82 K HN 0.105 nan 8.250 nan 0.000 0.442 83 R N 0.493 121.044 120.500 0.085 0.000 2.334 83 R HA 0.079 4.417 4.340 -0.004 0.000 0.220 83 R C -0.149 176.208 176.300 0.094 0.000 0.917 83 R CA 0.207 56.336 56.100 0.049 0.000 1.073 83 R CB 0.609 30.899 30.300 -0.017 0.000 1.056 83 R HN -0.018 nan 8.270 nan 0.000 0.506 84 T N 1.676 116.338 114.554 0.180 0.000 2.824 84 T HA 0.099 4.447 4.350 -0.004 0.000 0.280 84 T C -0.325 174.435 174.700 0.100 0.000 0.995 84 T CA -0.770 61.491 62.100 0.267 0.000 1.009 84 T CB 1.657 70.837 68.868 0.519 0.000 0.955 84 T HN 0.232 nan 8.240 nan 0.000 0.452 85 Q N 2.649 122.419 119.800 -0.049 0.000 2.326 85 Q HA -0.023 4.315 4.340 -0.004 0.000 0.314 85 Q C -0.747 174.980 176.000 -0.454 0.000 1.091 85 Q CA -0.043 55.593 55.803 -0.279 0.000 0.974 85 Q CB 0.308 28.792 28.738 -0.424 0.000 1.220 85 Q HN 0.418 nan 8.270 nan 0.000 0.398 86 D N 2.189 122.429 120.400 -0.268 0.000 2.423 86 D HA 0.145 4.782 4.640 -0.004 0.000 0.238 86 D C -0.664 175.435 176.300 -0.336 0.000 1.142 86 D CA 0.524 54.444 54.000 -0.134 0.000 0.884 86 D CB 0.290 41.074 40.800 -0.027 0.000 1.199 86 D HN 0.371 nan 8.370 nan 0.000 0.438 87 F N -0.058 119.875 119.950 -0.028 0.000 2.639 87 F HA 0.336 4.861 4.527 -0.004 0.000 0.339 87 F C 0.220 176.103 175.800 0.137 0.000 1.071 87 F CA -1.156 56.853 58.000 0.015 0.000 0.994 87 F CB 0.967 39.917 39.000 -0.083 0.000 1.341 87 F HN 0.282 nan 8.300 nan 0.000 0.498 88 W N 3.407 124.786 121.300 0.132 0.000 2.292 88 W HA 0.287 4.944 4.660 -0.004 0.000 0.352 88 W C -0.755 175.785 176.519 0.035 0.000 0.962 88 W CA -0.603 56.774 57.345 0.053 0.000 1.496 88 W CB 0.421 29.897 29.460 0.027 0.000 1.381 88 W HN 0.612 nan 8.180 nan 0.000 0.363 89 E N 2.856 122.868 120.200 -0.314 0.000 2.417 89 E HA -0.059 4.289 4.350 -0.004 0.000 0.261 89 E C 0.674 176.867 176.600 -0.678 0.000 1.000 89 E CA -0.264 55.922 56.400 -0.357 0.000 0.919 89 E CB 2.259 31.778 29.700 -0.303 0.000 0.955 89 E HN 0.345 nan 8.360 nan 0.000 0.455 90 V N 3.015 122.690 119.914 -0.398 0.000 2.341 90 V HA -0.085 4.032 4.120 -0.004 0.000 0.240 90 V C 0.297 176.268 176.094 -0.205 0.000 1.035 90 V CA 1.405 63.504 62.300 -0.335 0.000 1.033 90 V CB 0.344 32.203 31.823 0.059 0.000 0.678 90 V HN 0.669 nan 8.190 nan 0.000 0.464 91 Q N 0.789 120.525 119.800 -0.107 0.000 2.533 91 Q HA 0.300 4.638 4.340 -0.004 0.000 0.251 91 Q C -1.432 174.526 176.000 -0.069 0.000 0.966 91 Q CA -0.473 55.286 55.803 -0.074 0.000 0.714 91 Q CB 1.626 30.357 28.738 -0.012 0.000 1.284 91 Q HN 0.452 nan 8.270 nan 0.000 0.478 92 L N 2.716 123.871 121.223 -0.114 0.000 2.376 92 L HA 0.234 4.571 4.340 -0.004 0.000 0.250 92 L C 0.582 177.446 176.870 -0.010 0.000 1.335 92 L CA 0.437 55.246 54.840 -0.052 0.000 1.214 92 L CB 0.065 42.071 42.059 -0.087 0.000 1.395 92 L HN 0.473 nan 8.230 nan 0.000 0.424 93 G N 1.797 110.603 108.800 0.011 0.000 2.471 93 G HA2 0.696 4.654 3.960 -0.004 0.000 0.332 93 G HA3 0.696 4.654 3.960 -0.004 0.000 0.332 93 G C -0.773 174.116 174.900 -0.017 0.000 1.176 93 G CA -0.497 44.592 45.100 -0.018 0.000 0.949 93 G HN 0.231 nan 8.290 nan 0.000 0.488 94 I N 1.362 121.860 120.570 -0.119 0.000 2.468 94 I HA 0.248 4.416 4.170 -0.004 0.000 0.284 94 I C -2.368 173.570 176.117 -0.298 0.000 1.038 94 I CA -1.799 59.327 61.300 -0.291 0.000 1.083 94 I CB 2.614 40.500 38.000 -0.190 0.000 1.223 94 I HN 0.183 nan 8.210 nan 0.000 0.443 95 P HA 0.005 nan 4.420 nan 0.000 0.267 95 P C -0.651 176.544 177.300 -0.175 0.000 1.209 95 P CA 0.184 63.177 63.100 -0.177 0.000 0.763 95 P CB 0.261 31.958 31.700 -0.005 0.000 0.816 96 H N 6.597 125.472 119.070 -0.325 0.000 2.562 96 H HA 0.119 4.673 4.556 -0.004 0.000 0.314 96 H C -1.397 173.585 175.328 -0.576 0.000 1.079 96 H CA -2.113 53.626 56.048 -0.515 0.000 1.349 96 H CB 1.226 30.677 29.762 -0.519 0.000 1.432 96 H HN 0.280 nan 8.280 nan 0.000 0.479 97 P HA -0.210 nan 4.420 nan 0.000 0.216 97 P C 0.943 177.975 177.300 -0.447 0.000 1.154 97 P CA 1.853 64.425 63.100 -0.880 0.000 0.865 97 P CB 0.007 30.609 31.700 -1.830 0.000 0.789 98 A N -0.413 122.226 122.820 -0.302 0.000 2.248 98 A HA 0.097 4.415 4.320 -0.004 0.000 0.210 98 A C 2.350 180.171 177.584 0.395 0.000 1.174 98 A CA 1.316 53.426 52.037 0.123 0.000 0.750 98 A CB -1.504 17.639 19.000 0.238 0.000 0.780 98 A HN 0.359 nan 8.150 nan 0.000 0.478 99 G N -0.777 108.133 108.800 0.183 0.000 2.683 99 G HA2 0.283 4.241 3.960 -0.004 0.000 0.213 99 G HA3 0.283 4.241 3.960 -0.004 0.000 0.213 99 G C 0.576 175.639 174.900 0.272 0.000 1.142 99 G CA -0.230 44.963 45.100 0.155 0.000 0.793 99 G HN 0.410 nan 8.290 nan 0.000 0.534 100 L N 0.965 122.353 121.223 0.274 0.000 2.426 100 L HA 0.302 4.640 4.340 -0.004 0.000 0.271 100 L C 0.325 177.368 176.870 0.288 0.000 1.169 100 L CA -0.107 54.874 54.840 0.236 0.000 0.836 100 L CB 1.032 43.168 42.059 0.128 0.000 1.112 100 L HN -0.003 nan 8.230 nan 0.000 0.465 101 K N 2.237 122.739 120.400 0.169 0.000 2.123 101 K HA 0.362 4.680 4.320 -0.004 0.000 0.248 101 K C -0.589 175.978 176.600 -0.056 0.000 0.969 101 K CA -0.980 55.378 56.287 0.119 0.000 0.882 101 K CB 1.307 33.868 32.500 0.102 0.000 1.080 101 K HN 0.376 nan 8.250 nan 0.000 0.441 102 K N 2.473 122.849 120.400 -0.039 0.000 2.402 102 K HA 0.060 4.377 4.320 -0.004 0.000 0.285 102 K C -0.170 176.388 176.600 -0.070 0.000 1.054 102 K CA 0.262 56.493 56.287 -0.093 0.000 1.001 102 K CB 0.399 32.909 32.500 0.017 0.000 0.946 102 K HN 0.171 nan 8.250 nan 0.000 0.473 103 K N 2.051 122.387 120.400 -0.107 0.000 2.352 103 K HA 0.239 4.557 4.320 -0.004 0.000 0.240 103 K C 0.573 177.110 176.600 -0.106 0.000 1.017 103 K CA -0.671 55.560 56.287 -0.093 0.000 0.851 103 K CB 1.592 34.027 32.500 -0.108 0.000 1.261 103 K HN 0.272 nan 8.250 nan 0.000 0.451 104 K N 0.171 120.503 120.400 -0.114 0.000 2.121 104 K HA 0.162 4.480 4.320 -0.004 0.000 0.203 104 K C -0.007 176.496 176.600 -0.162 0.000 1.041 104 K CA 0.573 56.802 56.287 -0.097 0.000 0.969 104 K CB 0.272 32.730 32.500 -0.070 0.000 0.799 104 K HN 0.416 nan 8.250 nan 0.000 0.456 105 S N 0.776 116.293 115.700 -0.304 0.000 2.508 105 S HA 0.439 4.906 4.470 -0.004 0.000 0.284 105 S C -0.838 173.262 174.600 -0.833 0.000 1.192 105 S CA -0.840 57.010 58.200 -0.583 0.000 1.070 105 S CB 2.094 64.823 63.200 -0.786 0.000 1.004 105 S HN 0.058 nan 8.310 nan 0.000 0.493 106 V N 2.225 121.607 119.914 -0.886 0.000 3.078 106 V HA 0.762 4.879 4.120 -0.004 0.000 0.311 106 V C -0.503 175.047 176.094 -0.907 0.000 1.138 106 V CA -0.641 61.067 62.300 -0.986 0.000 1.007 106 V CB 2.658 33.848 31.823 -1.054 0.000 1.045 106 V HN 0.917 nan 8.190 nan 0.000 0.432 107 T N 1.450 115.601 114.554 -0.672 0.000 3.193 107 T HA 0.448 4.796 4.350 -0.004 0.000 0.332 107 T C -1.253 173.270 174.700 -0.295 0.000 1.208 107 T CA -0.435 61.466 62.100 -0.331 0.000 1.080 107 T CB 1.754 70.607 68.868 -0.024 0.000 1.180 107 T HN 0.396 nan 8.240 nan 0.000 0.469 108 V N 4.412 124.276 119.914 -0.083 0.000 2.334 108 V HA 0.478 4.596 4.120 -0.004 0.000 0.281 108 V C -0.351 175.787 176.094 0.073 0.000 1.016 108 V CA -0.749 61.571 62.300 0.033 0.000 0.832 108 V CB 0.985 32.935 31.823 0.211 0.000 0.999 108 V HN 0.699 nan 8.190 nan 0.000 0.439 109 L N 3.862 125.112 121.223 0.045 0.000 2.265 109 L HA 0.481 4.819 4.340 -0.004 0.000 0.289 109 L C -0.057 176.869 176.870 0.092 0.000 1.033 109 L CA -0.340 54.530 54.840 0.050 0.000 0.814 109 L CB 1.210 43.268 42.059 -0.002 0.000 1.203 109 L HN 0.539 nan 8.230 nan 0.000 0.423 110 D N 2.451 122.908 120.400 0.095 0.000 2.558 110 D HA 0.153 4.791 4.640 -0.004 0.000 0.221 110 D C -0.371 175.978 176.300 0.082 0.000 1.143 110 D CA -0.090 53.970 54.000 0.100 0.000 1.010 110 D CB 0.594 41.449 40.800 0.091 0.000 1.068 110 D HN 0.138 nan 8.370 nan 0.000 0.511 111 V N 2.604 122.571 119.914 0.087 0.000 2.364 111 V HA 0.346 4.464 4.120 -0.004 0.000 0.252 111 V C 1.350 177.498 176.094 0.089 0.000 1.075 111 V CA 0.301 62.650 62.300 0.082 0.000 1.033 111 V CB 0.859 32.730 31.823 0.080 0.000 1.116 111 V HN 0.660 nan 8.190 nan 0.000 0.488 112 G N 2.626 111.482 108.800 0.094 0.000 2.775 112 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.198 112 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.198 112 G C 1.037 176.053 174.900 0.193 0.000 1.121 112 G CA 0.382 45.556 45.100 0.123 0.000 0.686 112 G HN 0.587 nan 8.290 nan 0.000 0.782 113 D N 1.898 122.365 120.400 0.113 0.000 2.354 113 D HA 0.007 4.645 4.640 -0.004 0.000 0.216 113 D C 2.369 178.679 176.300 0.017 0.000 0.970 113 D CA 1.039 55.066 54.000 0.045 0.000 0.905 113 D CB -0.114 40.704 40.800 0.031 0.000 0.903 113 D HN 0.249 nan 8.370 nan 0.000 0.508 114 A N -0.446 122.432 122.820 0.096 0.000 2.168 114 A HA -0.113 4.205 4.320 -0.004 0.000 0.215 114 A C 1.809 179.477 177.584 0.141 0.000 1.152 114 A CA 0.992 53.091 52.037 0.104 0.000 0.716 114 A CB -1.021 18.047 19.000 0.115 0.000 0.794 114 A HN 0.566 nan 8.150 nan 0.000 0.465 115 Y N -3.848 116.531 120.300 0.132 0.000 2.337 115 Y HA 0.084 4.632 4.550 -0.004 0.000 0.293 115 Y C 1.877 177.946 175.900 0.282 0.000 1.123 115 Y CA 0.645 58.840 58.100 0.158 0.000 1.201 115 Y CB -0.738 37.790 38.460 0.113 0.000 1.011 115 Y HN 0.195 nan 8.280 nan 0.000 0.545 116 F N 1.008 120.501 119.950 -0.762 0.000 2.269 116 F HA -0.160 4.364 4.527 -0.004 0.000 0.301 116 F C 1.763 177.487 175.800 -0.127 0.000 1.082 116 F CA 0.793 58.525 58.000 -0.446 0.000 1.360 116 F CB 0.116 38.821 39.000 -0.493 0.000 1.041 116 F HN 0.106 nan 8.300 nan 0.000 0.512 117 S N -0.585 115.157 115.700 0.070 0.000 2.593 117 S HA 0.084 4.551 4.470 -0.004 0.000 0.217 117 S C 0.264 174.912 174.600 0.080 0.000 0.966 117 S CA -0.050 58.186 58.200 0.061 0.000 0.914 117 S CB 0.116 63.358 63.200 0.071 0.000 0.776 117 S HN -0.106 nan 8.310 nan 0.000 0.523 118 V N 5.031 125.009 119.914 0.107 0.000 2.394 118 V HA 0.323 4.441 4.120 -0.004 0.000 0.282 118 V C -2.120 174.040 176.094 0.110 0.000 1.031 118 V CA -2.253 60.119 62.300 0.121 0.000 0.881 118 V CB 1.480 33.390 31.823 0.145 0.000 0.982 118 V HN 0.125 nan 8.190 nan 0.000 0.451 119 P HA 0.169 nan 4.420 nan 0.000 0.272 119 P C -0.872 176.491 177.300 0.105 0.000 1.223 119 P CA -0.346 62.805 63.100 0.085 0.000 0.784 119 P CB 1.436 33.183 31.700 0.079 0.000 0.923 120 L N 2.172 123.453 121.223 0.097 0.000 2.322 120 L HA 0.404 4.742 4.340 -0.004 0.000 0.279 120 L C 0.064 177.001 176.870 0.112 0.000 1.036 120 L CA -0.605 54.300 54.840 0.109 0.000 0.807 120 L CB 0.650 42.758 42.059 0.081 0.000 1.226 120 L HN 0.244 nan 8.230 nan 0.000 0.433 121 D N 2.490 122.972 120.400 0.137 0.000 2.570 121 D HA -0.130 4.508 4.640 -0.004 0.000 0.243 121 D C 1.082 177.465 176.300 0.138 0.000 1.171 121 D CA 0.588 54.672 54.000 0.140 0.000 0.879 121 D CB 0.859 41.754 40.800 0.159 0.000 1.143 121 D HN 0.709 nan 8.370 nan 0.000 0.511 122 E N 2.818 123.073 120.200 0.092 0.000 2.114 122 E HA -0.241 4.107 4.350 -0.004 0.000 0.199 122 E C 0.879 177.509 176.600 0.049 0.000 1.008 122 E CA 1.855 58.289 56.400 0.057 0.000 0.810 122 E CB 0.112 29.836 29.700 0.040 0.000 0.739 122 E HN 0.529 nan 8.360 nan 0.000 0.456 123 D N -1.237 119.213 120.400 0.084 0.000 2.312 123 D HA -0.101 4.537 4.640 -0.004 0.000 0.211 123 D C 1.172 177.524 176.300 0.087 0.000 0.964 123 D CA 0.490 54.533 54.000 0.072 0.000 0.877 123 D CB -0.107 40.759 40.800 0.110 0.000 0.924 123 D HN 0.257 nan 8.370 nan 0.000 0.515 124 F N 1.225 121.170 119.950 -0.008 0.000 2.714 124 F HA 0.164 4.689 4.527 -0.004 0.000 0.294 124 F C 1.922 177.672 175.800 -0.085 0.000 1.120 124 F CA -0.012 58.010 58.000 0.037 0.000 1.398 124 F CB 0.254 39.326 39.000 0.119 0.000 1.120 124 F HN -0.271 nan 8.300 nan 0.000 0.589 125 R N 0.707 121.175 120.500 -0.054 0.000 2.200 125 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 125 R C 1.777 177.956 176.300 -0.202 0.000 1.127 125 R CA 1.617 57.654 56.100 -0.105 0.000 0.989 125 R CB -0.433 29.851 30.300 -0.028 0.000 0.869 125 R HN 0.312 nan 8.270 nan 0.000 0.459 126 K N -0.740 119.463 120.400 -0.328 0.000 2.504 126 K HA -0.081 4.237 4.320 -0.004 0.000 0.195 126 K C 0.613 177.052 176.600 -0.270 0.000 1.036 126 K CA 1.157 57.263 56.287 -0.302 0.000 0.984 126 K CB 0.000 32.301 32.500 -0.332 0.000 0.788 126 K HN 0.145 nan 8.250 nan 0.000 0.488 127 Y N 1.293 121.411 120.300 -0.305 0.000 2.482 127 Y HA 0.094 4.642 4.550 -0.004 0.000 0.270 127 Y C 1.481 177.208 175.900 -0.288 0.000 1.152 127 Y CA 0.476 58.307 58.100 -0.448 0.000 1.292 127 Y CB 0.154 38.054 38.460 -0.934 0.000 1.070 127 Y HN 0.297 nan 8.280 nan 0.000 0.528 128 T N -2.694 111.811 114.554 -0.081 0.000 3.145 128 T HA 0.519 4.867 4.350 -0.004 0.000 0.255 128 T C 0.811 175.689 174.700 0.297 0.000 1.039 128 T CA -0.088 62.080 62.100 0.113 0.000 0.928 128 T CB -0.458 68.439 68.868 0.048 0.000 1.029 128 T HN 0.149 nan 8.240 nan 0.000 0.554 129 A N 2.002 124.914 122.820 0.152 0.000 2.520 129 A HA 0.544 4.862 4.320 -0.004 0.000 0.245 129 A C -0.062 177.630 177.584 0.180 0.000 1.072 129 A CA -0.460 51.616 52.037 0.065 0.000 0.761 129 A CB -0.552 18.461 19.000 0.021 0.000 1.004 129 A HN 0.729 nan 8.150 nan 0.000 0.499 130 F N -0.178 119.863 119.950 0.152 0.000 2.620 130 F HA 0.848 5.373 4.527 -0.004 0.000 0.320 130 F C -0.291 175.567 175.800 0.097 0.000 1.069 130 F CA -1.045 57.021 58.000 0.110 0.000 0.953 130 F CB 1.261 40.330 39.000 0.116 0.000 1.322 130 F HN 0.322 nan 8.300 nan 0.000 0.479 131 T N 2.559 117.350 114.554 0.394 0.000 2.824 131 T HA 0.580 4.928 4.350 -0.004 0.000 0.282 131 T C -0.450 174.425 174.700 0.292 0.000 0.993 131 T CA -0.386 61.862 62.100 0.248 0.000 0.967 131 T CB 1.480 70.410 68.868 0.104 0.000 0.960 131 T HN 0.597 nan 8.240 nan 0.000 0.441 132 I N 5.546 126.281 120.570 0.276 0.000 2.297 132 I HA 0.254 4.422 4.170 -0.004 0.000 0.291 132 I C -1.837 174.357 176.117 0.128 0.000 1.033 132 I CA -2.418 59.013 61.300 0.219 0.000 1.253 132 I CB 1.132 39.284 38.000 0.254 0.000 1.396 132 I HN 0.318 nan 8.210 nan 0.000 0.476 133 P HA -0.035 nan 4.420 nan 0.000 0.267 133 P C -0.279 177.052 177.300 0.051 0.000 1.200 133 P CA -0.048 63.094 63.100 0.069 0.000 0.772 133 P CB 1.023 32.768 31.700 0.075 0.000 0.855 134 S N 1.880 117.601 115.700 0.034 0.000 2.586 134 S HA 0.159 4.627 4.470 -0.004 0.000 0.274 134 S C 1.444 176.055 174.600 0.018 0.000 1.281 134 S CA -0.813 57.401 58.200 0.023 0.000 1.035 134 S CB -0.085 63.123 63.200 0.013 0.000 0.962 134 S HN 0.316 nan 8.310 nan 0.000 0.512 135 I N 3.801 124.377 120.570 0.010 0.000 2.127 135 I HA -0.162 4.006 4.170 -0.004 0.000 0.241 135 I C 1.516 177.636 176.117 0.006 0.000 1.075 135 I CA 1.835 63.137 61.300 0.005 0.000 1.334 135 I CB -0.960 37.038 38.000 -0.004 0.000 1.040 135 I HN 0.907 nan 8.210 nan 0.000 0.405 136 N N 0.302 119.005 118.700 0.006 0.000 2.234 136 N HA -0.013 4.725 4.740 -0.004 0.000 0.227 136 N C -0.500 175.015 175.510 0.008 0.000 1.151 136 N CA 0.107 53.161 53.050 0.006 0.000 0.865 136 N CB 0.086 38.575 38.487 0.004 0.000 1.066 136 N HN 0.248 nan 8.380 nan 0.000 0.515 137 N N 1.816 120.521 118.700 0.009 0.000 2.740 137 N HA -0.224 4.514 4.740 -0.004 0.000 0.248 137 N C 0.337 175.849 175.510 0.003 0.000 1.062 137 N CA 1.408 54.463 53.050 0.008 0.000 0.704 137 N CB -1.697 36.797 38.487 0.011 0.000 0.968 137 N HN 0.842 nan 8.380 nan 0.000 0.547 138 E N -1.365 118.836 120.200 0.002 0.000 2.431 138 E HA 0.014 4.362 4.350 -0.004 0.000 0.200 138 E C 0.340 176.938 176.600 -0.004 0.000 0.995 138 E CA 0.644 57.043 56.400 -0.001 0.000 0.915 138 E CB 0.318 30.017 29.700 -0.001 0.000 0.930 138 E HN 0.467 nan 8.360 nan 0.000 0.496 139 T N -0.844 113.708 114.554 -0.003 0.000 2.916 139 T HA 0.560 4.908 4.350 -0.004 0.000 0.292 139 T C -2.899 171.796 174.700 -0.008 0.000 1.064 139 T CA -2.388 59.708 62.100 -0.007 0.000 1.011 139 T CB 1.571 70.436 68.868 -0.007 0.000 1.152 139 T HN -0.227 nan 8.240 nan 0.000 0.510 140 P HA 0.372 nan 4.420 nan 0.000 0.275 140 P C 0.719 178.009 177.300 -0.016 0.000 1.227 140 P CA -0.093 62.995 63.100 -0.020 0.000 0.781 140 P CB 0.211 31.893 31.700 -0.031 0.000 0.906 141 G N 2.136 110.931 108.800 -0.008 0.000 2.744 141 G HA2 0.228 4.186 3.960 -0.004 0.000 0.257 141 G HA3 0.228 4.186 3.960 -0.004 0.000 0.257 141 G C -0.398 174.495 174.900 -0.012 0.000 1.244 141 G CA -0.522 44.583 45.100 0.008 0.000 0.916 141 G HN 0.465 nan 8.290 nan 0.000 0.564 142 I N 0.592 121.170 120.570 0.013 0.000 2.378 142 I HA 0.319 4.487 4.170 -0.004 0.000 0.291 142 I C -0.026 176.038 176.117 -0.089 0.000 0.992 142 I CA -0.580 60.688 61.300 -0.053 0.000 1.154 142 I CB 1.586 39.596 38.000 0.016 0.000 1.315 142 I HN 0.216 nan 8.210 nan 0.000 0.448 143 R N 6.358 126.697 120.500 -0.268 0.000 2.265 143 R HA 0.456 4.794 4.340 -0.004 0.000 0.328 143 R C -1.457 174.500 176.300 -0.570 0.000 0.969 143 R CA -0.684 55.238 56.100 -0.296 0.000 0.832 143 R CB 1.448 31.619 30.300 -0.215 0.000 1.139 143 R HN 0.448 nan 8.270 nan 0.000 0.457 144 Y N 1.256 121.168 120.300 -0.646 0.000 2.446 144 Y HA 0.228 4.776 4.550 -0.004 0.000 0.338 144 Y C 0.716 176.130 175.900 -0.811 0.000 1.055 144 Y CA -0.619 57.004 58.100 -0.795 0.000 1.101 144 Y CB 2.008 39.869 38.460 -0.998 0.000 1.221 144 Y HN 0.448 nan 8.280 nan 0.000 0.460 145 Q N 1.092 120.722 119.800 -0.283 0.000 2.399 145 Q HA 0.495 4.833 4.340 -0.004 0.000 0.276 145 Q C -1.931 174.045 176.000 -0.040 0.000 1.098 145 Q CA -1.000 54.727 55.803 -0.127 0.000 0.827 145 Q CB 1.845 30.528 28.738 -0.091 0.000 1.386 145 Q HN 0.692 nan 8.270 nan 0.000 0.443 146 Y N 1.131 121.437 120.300 0.011 0.000 2.301 146 Y HA 0.242 4.790 4.550 -0.004 0.000 0.325 146 Y C 0.896 176.779 175.900 -0.028 0.000 1.203 146 Y CA 0.180 58.300 58.100 0.034 0.000 1.255 146 Y CB 1.323 39.825 38.460 0.070 0.000 1.232 146 Y HN 0.767 nan 8.280 nan 0.000 0.501 147 N N 0.716 119.466 118.700 0.083 0.000 2.193 147 N HA 0.085 4.823 4.740 -0.004 0.000 0.210 147 N C -0.775 174.763 175.510 0.047 0.000 1.215 147 N CA 0.373 53.441 53.050 0.030 0.000 0.901 147 N CB 1.290 39.757 38.487 -0.034 0.000 1.060 147 N HN 0.369 nan 8.380 nan 0.000 0.508 148 V N -1.482 118.483 119.914 0.086 0.000 3.126 148 V HA 0.517 4.635 4.120 -0.004 0.000 0.314 148 V C 0.085 176.293 176.094 0.189 0.000 1.138 148 V CA -0.986 61.365 62.300 0.086 0.000 1.034 148 V CB 1.667 33.462 31.823 -0.048 0.000 1.075 148 V HN -0.121 nan 8.190 nan 0.000 0.442 149 L N 2.551 123.908 121.223 0.224 0.000 2.654 149 L HA 0.233 4.571 4.340 -0.004 0.000 0.271 149 L C -2.163 174.919 176.870 0.353 0.000 1.169 149 L CA -0.819 54.193 54.840 0.286 0.000 0.947 149 L CB -0.046 42.223 42.059 0.349 0.000 1.232 149 L HN 0.520 nan 8.230 nan 0.000 0.486 150 P HA 0.068 nan 4.420 nan 0.000 0.275 150 P C -0.709 176.684 177.300 0.155 0.000 1.227 150 P CA -0.391 62.602 63.100 -0.179 0.000 0.781 150 P CB 0.635 31.661 31.700 -1.125 0.000 0.906 151 Q N 1.531 121.551 119.800 0.365 0.000 2.288 151 Q HA 0.363 4.700 4.340 -0.004 0.000 0.254 151 Q C 0.918 177.085 176.000 0.278 0.000 0.932 151 Q CA 0.686 56.636 55.803 0.244 0.000 0.902 151 Q CB 0.074 28.958 28.738 0.243 0.000 1.203 151 Q HN 0.831 nan 8.270 nan 0.000 0.415 152 G N 3.179 112.083 108.800 0.175 0.000 2.195 152 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.224 152 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.224 152 G C -0.580 174.506 174.900 0.310 0.000 0.990 152 G CA 0.004 45.271 45.100 0.279 0.000 0.639 152 G HN 0.663 nan 8.290 nan 0.000 0.514 153 W N 1.303 122.541 121.300 -0.103 0.000 2.332 153 W HA 0.724 5.382 4.660 -0.004 0.000 0.351 153 W C 1.327 177.738 176.519 -0.181 0.000 1.195 153 W CA -0.415 56.776 57.345 -0.257 0.000 1.334 153 W CB 0.946 30.087 29.460 -0.532 0.000 1.206 153 W HN -0.035 nan 8.180 nan 0.000 0.637 154 K N 1.007 120.732 120.400 -1.126 0.000 2.025 154 K HA -0.057 4.261 4.320 -0.004 0.000 0.207 154 K C 1.889 177.617 176.600 -1.453 0.000 1.049 154 K CA 1.827 57.471 56.287 -1.070 0.000 0.933 154 K CB -0.682 31.329 32.500 -0.814 0.000 0.714 154 K HN 0.708 nan 8.250 nan 0.000 0.438 155 G N -0.536 106.689 108.800 -2.625 0.000 2.813 155 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.209 155 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.209 155 G C 1.212 175.641 174.900 -0.785 0.000 1.150 155 G CA 0.384 44.205 45.100 -2.132 0.000 0.785 155 G HN 0.251 nan 8.290 nan 0.000 0.535 156 S N 1.775 117.295 115.700 -0.300 0.000 2.383 156 S HA -0.054 4.414 4.470 -0.004 0.000 0.227 156 S C -0.147 174.375 174.600 -0.131 0.000 1.026 156 S CA 1.011 59.207 58.200 -0.008 0.000 0.981 156 S CB -0.898 62.369 63.200 0.112 0.000 0.818 156 S HN 0.290 nan 8.310 nan 0.000 0.472 157 P HA -0.036 nan 4.420 nan 0.000 0.210 157 P C 1.734 178.920 177.300 -0.191 0.000 1.189 157 P CA 1.610 64.574 63.100 -0.227 0.000 0.920 157 P CB -0.208 31.330 31.700 -0.271 0.000 0.782 158 A N -0.875 121.790 122.820 -0.258 0.000 1.898 158 A HA -0.160 4.157 4.320 -0.004 0.000 0.216 158 A C 2.301 179.828 177.584 -0.094 0.000 1.181 158 A CA 1.429 53.366 52.037 -0.166 0.000 0.620 158 A CB -1.697 17.201 19.000 -0.170 0.000 0.819 158 A HN 0.076 nan 8.150 nan 0.000 0.442 159 I N 0.678 121.165 120.570 -0.138 0.000 2.208 159 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 159 I C 2.979 179.111 176.117 0.025 0.000 1.097 159 I CA 1.804 63.094 61.300 -0.017 0.000 1.363 159 I CB -0.249 37.762 38.000 0.018 0.000 1.051 159 I HN 0.576 nan 8.210 nan 0.000 0.413 160 S N 0.227 115.941 115.700 0.024 0.000 2.345 160 S HA -0.293 4.175 4.470 -0.004 0.000 0.219 160 S C 1.990 176.610 174.600 0.034 0.000 1.031 160 S CA 1.125 59.359 58.200 0.058 0.000 0.984 160 S CB -0.736 62.524 63.200 0.100 0.000 0.874 160 S HN 0.507 nan 8.310 nan 0.000 0.451 161 Q N 0.801 120.605 119.800 0.007 0.000 2.248 161 Q HA -0.164 4.174 4.340 -0.004 0.000 0.208 161 Q C 2.131 178.145 176.000 0.023 0.000 0.984 161 Q CA 1.680 57.488 55.803 0.008 0.000 0.875 161 Q CB -0.356 28.368 28.738 -0.024 0.000 0.910 161 Q HN 0.683 nan 8.270 nan 0.000 0.433 162 S N -0.960 114.754 115.700 0.024 0.000 2.356 162 S HA -0.074 4.394 4.470 -0.004 0.000 0.219 162 S C 1.953 176.563 174.600 0.016 0.000 1.036 162 S CA 1.157 59.377 58.200 0.032 0.000 0.965 162 S CB -0.231 62.998 63.200 0.047 0.000 0.864 162 S HN 0.527 nan 8.310 nan 0.000 0.471 163 S N 1.700 117.409 115.700 0.016 0.000 2.374 163 S HA -0.174 4.294 4.470 -0.004 0.000 0.227 163 S C 1.827 176.401 174.600 -0.043 0.000 1.037 163 S CA 1.799 59.992 58.200 -0.012 0.000 1.024 163 S CB -0.565 62.648 63.200 0.022 0.000 0.861 163 S HN 0.530 nan 8.310 nan 0.000 0.456 164 M N 2.118 121.715 119.600 -0.004 0.000 2.082 164 M HA -0.151 4.327 4.480 -0.004 0.000 0.258 164 M C 2.097 178.388 176.300 -0.015 0.000 1.071 164 M CA 1.880 57.180 55.300 -0.000 0.000 1.103 164 M CB -1.570 31.050 32.600 0.034 0.000 1.307 164 M HN 0.244 nan 8.290 nan 0.000 0.409 165 T N 0.775 115.332 114.554 0.006 0.000 2.653 165 T HA -0.240 4.108 4.350 -0.004 0.000 0.268 165 T C 1.835 176.522 174.700 -0.022 0.000 1.035 165 T CA 2.035 64.143 62.100 0.013 0.000 1.154 165 T CB -0.349 68.537 68.868 0.029 0.000 0.862 165 T HN 0.438 nan 8.240 nan 0.000 0.441 166 K N 0.197 120.559 120.400 -0.063 0.000 2.063 166 K HA -0.058 4.259 4.320 -0.004 0.000 0.208 166 K C 2.238 178.712 176.600 -0.210 0.000 1.048 166 K CA 1.015 57.230 56.287 -0.120 0.000 0.928 166 K CB -0.270 32.139 32.500 -0.151 0.000 0.713 166 K HN 0.267 nan 8.250 nan 0.000 0.442 167 I N 1.254 121.662 120.570 -0.272 0.000 2.179 167 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 167 I C 2.223 178.341 176.117 0.003 0.000 1.088 167 I CA 1.535 62.632 61.300 -0.339 0.000 1.357 167 I CB -0.969 36.871 38.000 -0.266 0.000 1.051 167 I HN 0.133 nan 8.210 nan 0.000 0.409 168 L N -0.021 121.208 121.223 0.010 0.000 2.313 168 L HA -0.087 4.250 4.340 -0.004 0.000 0.214 168 L C 2.311 179.216 176.870 0.059 0.000 1.119 168 L CA 0.546 55.412 54.840 0.043 0.000 0.809 168 L CB -0.491 41.583 42.059 0.025 0.000 0.933 168 L HN 0.193 nan 8.230 nan 0.000 0.449 169 E N 0.902 121.123 120.200 0.036 0.000 2.333 169 E HA -0.159 4.189 4.350 -0.004 0.000 0.198 169 E C -0.875 175.757 176.600 0.054 0.000 1.007 169 E CA 0.879 57.304 56.400 0.042 0.000 0.845 169 E CB -0.264 29.451 29.700 0.025 0.000 0.766 169 E HN 0.353 nan 8.360 nan 0.000 0.507 170 P HA 0.004 nan 4.420 nan 0.000 0.238 170 P C 0.879 178.190 177.300 0.018 0.000 1.183 170 P CA 0.432 63.582 63.100 0.083 0.000 0.813 170 P CB -0.017 31.795 31.700 0.187 0.000 0.944 171 F N 1.247 121.069 119.950 -0.214 0.000 2.416 171 F HA 0.158 4.683 4.527 -0.004 0.000 0.296 171 F C 2.175 177.894 175.800 -0.136 0.000 1.099 171 F CA 0.909 58.733 58.000 -0.293 0.000 1.427 171 F CB 0.159 38.850 39.000 -0.516 0.000 1.079 171 F HN -0.293 nan 8.300 nan 0.000 0.536 172 K N 0.347 120.841 120.400 0.156 0.000 2.062 172 K HA -0.174 4.143 4.320 -0.004 0.000 0.205 172 K C 2.120 178.748 176.600 0.047 0.000 1.051 172 K CA 1.122 57.480 56.287 0.119 0.000 0.941 172 K CB -0.070 32.491 32.500 0.102 0.000 0.719 172 K HN 0.114 nan 8.250 nan 0.000 0.440 173 K N 0.607 121.020 120.400 0.021 0.000 2.097 173 K HA -0.182 4.136 4.320 -0.004 0.000 0.205 173 K C 1.974 178.553 176.600 -0.035 0.000 1.050 173 K CA 1.331 57.620 56.287 0.002 0.000 0.938 173 K CB 0.185 32.691 32.500 0.009 0.000 0.718 173 K HN -0.040 nan 8.250 nan 0.000 0.442 174 Q N 0.536 120.281 119.800 -0.091 0.000 2.230 174 Q HA 0.035 4.373 4.340 -0.004 0.000 0.202 174 Q C -0.295 175.614 176.000 -0.152 0.000 0.963 174 Q CA 0.894 56.606 55.803 -0.151 0.000 0.866 174 Q CB 0.347 28.920 28.738 -0.276 0.000 0.931 174 Q HN 0.226 nan 8.270 nan 0.000 0.452 175 N N 0.049 118.674 118.700 -0.125 0.000 2.776 175 N HA 0.183 4.920 4.740 -0.004 0.000 0.245 175 N C -2.390 173.115 175.510 -0.009 0.000 1.121 175 N CA -1.113 51.894 53.050 -0.071 0.000 0.852 175 N CB 1.634 40.088 38.487 -0.055 0.000 1.142 175 N HN -0.016 nan 8.380 nan 0.000 0.514 176 P HA -0.023 nan 4.420 nan 0.000 0.223 176 P C 0.614 177.929 177.300 0.025 0.000 1.151 176 P CA 0.955 64.062 63.100 0.013 0.000 0.787 176 P CB 0.585 32.288 31.700 0.005 0.000 0.788 177 D N -0.969 119.441 120.400 0.017 0.000 2.240 177 D HA 0.058 4.696 4.640 -0.004 0.000 0.206 177 D C 0.979 177.296 176.300 0.029 0.000 0.963 177 D CA 0.410 54.422 54.000 0.021 0.000 0.863 177 D CB 0.109 40.915 40.800 0.011 0.000 0.973 177 D HN 0.205 nan 8.370 nan 0.000 0.501 178 I N 2.125 122.716 120.570 0.034 0.000 2.496 178 I HA 0.013 4.180 4.170 -0.004 0.000 0.285 178 I C 0.379 176.521 176.117 0.040 0.000 1.080 178 I CA -0.507 60.811 61.300 0.031 0.000 1.404 178 I CB 1.455 39.489 38.000 0.058 0.000 1.403 178 I HN -0.240 nan 8.210 nan 0.000 0.539 179 V N 6.774 126.685 119.914 -0.005 0.000 2.394 179 V HA 0.597 4.715 4.120 -0.004 0.000 0.282 179 V C -0.437 175.558 176.094 -0.165 0.000 1.031 179 V CA -0.339 61.975 62.300 0.024 0.000 0.881 179 V CB 1.360 33.222 31.823 0.066 0.000 0.982 179 V HN 0.555 nan 8.190 nan 0.000 0.451 180 I N 6.721 127.304 120.570 0.022 0.000 2.466 180 I HA 0.543 4.711 4.170 -0.004 0.000 0.289 180 I C -1.044 175.304 176.117 0.385 0.000 1.026 180 I CA -0.500 60.800 61.300 0.000 0.000 1.078 180 I CB 1.961 39.984 38.000 0.038 0.000 1.249 180 I HN 0.672 nan 8.210 nan 0.000 0.429 181 Y N 4.781 125.135 120.300 0.090 0.000 2.391 181 Y HA 0.457 5.005 4.550 -0.004 0.000 0.341 181 Y C -0.463 175.577 175.900 0.234 0.000 0.965 181 Y CA -1.239 56.930 58.100 0.116 0.000 1.067 181 Y CB 2.052 40.505 38.460 -0.012 0.000 1.199 181 Y HN 0.475 nan 8.280 nan 0.000 0.450 182 Q N 2.521 122.581 119.800 0.434 0.000 2.331 182 Q HA 0.487 4.825 4.340 -0.004 0.000 0.267 182 Q C -2.007 174.268 176.000 0.459 0.000 1.006 182 Q CA -1.060 54.977 55.803 0.390 0.000 0.818 182 Q CB 2.574 31.449 28.738 0.228 0.000 1.276 182 Q HN 0.727 nan 8.270 nan 0.000 0.450 183 Y N 4.971 125.456 120.300 0.308 0.000 2.344 183 Y HA 0.370 4.917 4.550 -0.004 0.000 0.328 183 Y C -0.243 175.697 175.900 0.067 0.000 1.067 183 Y CA -0.576 57.614 58.100 0.149 0.000 1.247 183 Y CB 0.690 39.190 38.460 0.067 0.000 1.113 183 Y HN 1.034 nan 8.280 nan 0.000 0.465 184 M N 0.644 120.061 119.600 -0.306 0.000 7.319 184 M HA -0.419 4.059 4.480 -0.004 0.000 0.235 184 M C 1.286 177.553 176.300 -0.054 0.000 0.480 184 M CA 1.904 57.052 55.300 -0.252 0.000 1.311 184 M CB -0.882 31.495 32.600 -0.370 0.000 0.421 184 M HN 0.656 nan 8.290 nan 0.000 0.637 185 D N 0.472 120.847 120.400 -0.043 0.000 2.254 185 D HA -0.113 4.524 4.640 -0.004 0.000 0.201 185 D C 0.183 176.543 176.300 0.100 0.000 0.998 185 D CA 2.156 56.173 54.000 0.029 0.000 0.885 185 D CB -0.475 40.333 40.800 0.013 0.000 0.915 185 D HN 0.426 nan 8.370 nan 0.000 0.460 186 D N -0.359 120.137 120.400 0.161 0.000 2.177 186 D HA 0.387 5.025 4.640 -0.004 0.000 0.247 186 D C -0.847 175.681 176.300 0.379 0.000 1.063 186 D CA -0.613 53.572 54.000 0.308 0.000 0.867 186 D CB 1.623 42.669 40.800 0.411 0.000 1.168 186 D HN 0.034 nan 8.370 nan 0.000 0.445 187 L N 4.187 125.590 121.223 0.299 0.000 2.372 187 L HA 0.328 4.666 4.340 -0.004 0.000 0.273 187 L C -1.766 175.154 176.870 0.083 0.000 0.989 187 L CA -0.966 53.994 54.840 0.200 0.000 0.841 187 L CB 1.016 43.130 42.059 0.090 0.000 1.225 187 L HN 0.297 nan 8.230 nan 0.000 0.414 188 Y N 5.333 125.498 120.300 -0.225 0.000 2.326 188 Y HA 0.689 5.237 4.550 -0.004 0.000 0.337 188 Y C -0.984 174.624 175.900 -0.488 0.000 1.023 188 Y CA -0.561 57.205 58.100 -0.556 0.000 1.143 188 Y CB 1.336 39.035 38.460 -1.268 0.000 1.183 188 Y HN 0.352 nan 8.280 nan 0.000 0.485 189 V N 6.580 125.997 119.914 -0.828 0.000 2.376 189 V HA 0.666 4.784 4.120 -0.004 0.000 0.287 189 V C 0.197 175.819 176.094 -0.786 0.000 1.015 189 V CA -0.431 61.499 62.300 -0.616 0.000 0.834 189 V CB 1.043 32.667 31.823 -0.332 0.000 1.001 189 V HN 1.006 nan 8.190 nan 0.000 0.428 190 G N 2.832 111.228 108.800 -0.673 0.000 2.482 190 G HA2 0.833 4.791 3.960 -0.004 0.000 0.317 190 G HA3 0.833 4.791 3.960 -0.004 0.000 0.317 190 G C -0.639 174.134 174.900 -0.212 0.000 1.241 190 G CA -0.256 44.533 45.100 -0.519 0.000 0.967 190 G HN 1.097 nan 8.290 nan 0.000 0.482 191 S N 0.100 115.678 115.700 -0.204 0.000 2.597 191 S HA 0.428 4.896 4.470 -0.004 0.000 0.274 191 S C -2.192 172.346 174.600 -0.104 0.000 1.132 191 S CA -0.965 57.180 58.200 -0.091 0.000 0.835 191 S CB 2.191 65.409 63.200 0.030 0.000 1.092 191 S HN 0.357 nan 8.310 nan 0.000 0.457 192 D N 1.647 122.017 120.400 -0.050 0.000 2.443 192 D HA 0.671 5.308 4.640 -0.004 0.000 0.221 192 D C -0.479 175.811 176.300 -0.017 0.000 1.097 192 D CA 0.030 54.003 54.000 -0.045 0.000 0.865 192 D CB 0.875 41.657 40.800 -0.030 0.000 1.034 192 D HN 0.525 nan 8.370 nan 0.000 0.511 193 L N 0.844 122.058 121.223 -0.016 0.000 2.491 193 L HA 0.310 4.648 4.340 -0.004 0.000 0.254 193 L C 0.390 177.265 176.870 0.008 0.000 1.048 193 L CA -1.066 53.784 54.840 0.017 0.000 0.855 193 L CB 2.256 44.355 42.059 0.068 0.000 1.466 193 L HN 0.249 nan 8.230 nan 0.000 0.409 194 E N -0.090 120.125 120.200 0.024 0.000 2.376 194 E HA 0.078 4.426 4.350 -0.004 0.000 0.254 194 E C 0.717 177.342 176.600 0.040 0.000 1.213 194 E CA -0.581 55.833 56.400 0.022 0.000 0.945 194 E CB 1.249 30.963 29.700 0.024 0.000 1.057 194 E HN 0.429 nan 8.360 nan 0.000 0.479 195 I N 0.998 121.590 120.570 0.037 0.000 2.264 195 I HA -0.113 4.055 4.170 -0.004 0.000 0.248 195 I C 1.875 178.048 176.117 0.093 0.000 1.111 195 I CA 2.017 63.352 61.300 0.059 0.000 1.382 195 I CB -0.681 37.352 38.000 0.055 0.000 1.060 195 I HN 0.742 nan 8.210 nan 0.000 0.418 196 G N -1.271 107.569 108.800 0.066 0.000 2.985 196 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.209 196 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.209 196 G C 1.385 176.316 174.900 0.053 0.000 1.165 196 G CA 0.040 45.175 45.100 0.058 0.000 0.776 196 G HN 0.464 nan 8.290 nan 0.000 0.541 197 Q N -1.181 118.658 119.800 0.065 0.000 2.402 197 Q HA 0.077 4.414 4.340 -0.004 0.000 0.231 197 Q C 1.901 177.936 176.000 0.058 0.000 0.888 197 Q CA 0.013 55.845 55.803 0.048 0.000 0.938 197 Q CB 0.184 28.947 28.738 0.041 0.000 1.086 197 Q HN 0.623 nan 8.270 nan 0.000 0.543 198 H N 1.440 120.503 119.070 -0.012 0.000 2.293 198 H HA -0.013 4.541 4.556 -0.004 0.000 0.300 198 H C 1.861 177.177 175.328 -0.020 0.000 1.082 198 H CA 1.839 57.869 56.048 -0.029 0.000 1.308 198 H CB 0.286 30.016 29.762 -0.053 0.000 1.375 198 H HN -0.031 nan 8.280 nan 0.000 0.495 199 R N -0.665 119.837 120.500 0.003 0.000 2.139 199 R HA -0.129 4.208 4.340 -0.004 0.000 0.243 199 R C 2.263 178.526 176.300 -0.062 0.000 1.145 199 R CA 1.822 57.897 56.100 -0.042 0.000 0.976 199 R CB -0.341 29.980 30.300 0.035 0.000 0.866 199 R HN 0.397 nan 8.270 nan 0.000 0.449 200 T N 0.747 115.283 114.554 -0.030 0.000 2.674 200 T HA -0.136 4.211 4.350 -0.004 0.000 0.265 200 T C 1.696 176.386 174.700 -0.016 0.000 1.039 200 T CA 1.302 63.395 62.100 -0.011 0.000 1.150 200 T CB -0.105 68.767 68.868 0.006 0.000 0.864 200 T HN 0.097 nan 8.240 nan 0.000 0.427 201 K N 0.735 121.114 120.400 -0.035 0.000 2.063 201 K HA -0.010 4.308 4.320 -0.004 0.000 0.208 201 K C 2.068 178.664 176.600 -0.006 0.000 1.048 201 K CA 0.894 57.194 56.287 0.021 0.000 0.928 201 K CB -0.490 32.015 32.500 0.007 0.000 0.713 201 K HN 0.201 nan 8.250 nan 0.000 0.442 202 I N 1.264 121.727 120.570 -0.178 0.000 2.315 202 I HA -0.270 3.897 4.170 -0.004 0.000 0.251 202 I C 2.231 178.290 176.117 -0.096 0.000 1.125 202 I CA 1.534 62.710 61.300 -0.207 0.000 1.392 202 I CB -0.986 36.856 38.000 -0.264 0.000 1.065 202 I HN 0.433 nan 8.210 nan 0.000 0.424 203 E N 1.209 121.385 120.200 -0.039 0.000 2.150 203 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 203 E C 1.860 178.492 176.600 0.053 0.000 0.985 203 E CA 1.034 57.438 56.400 0.006 0.000 0.814 203 E CB 0.172 29.881 29.700 0.015 0.000 0.752 203 E HN 0.579 nan 8.360 nan 0.000 0.466 204 E N 0.391 120.657 120.200 0.110 0.000 2.112 204 E HA -0.153 4.195 4.350 -0.004 0.000 0.190 204 E C 2.197 178.981 176.600 0.307 0.000 0.979 204 E CA 0.532 57.076 56.400 0.240 0.000 0.814 204 E CB -0.090 29.804 29.700 0.324 0.000 0.762 204 E HN 0.198 nan 8.360 nan 0.000 0.460 205 L N 1.541 122.770 121.223 0.009 0.000 2.093 205 L HA -0.107 4.230 4.340 -0.004 0.000 0.208 205 L C 2.149 178.920 176.870 -0.164 0.000 1.085 205 L CA 1.637 56.136 54.840 -0.570 0.000 0.755 205 L CB -0.172 41.355 42.059 -0.887 0.000 0.904 205 L HN -0.113 nan 8.230 nan 0.000 0.435 206 R N -0.962 119.497 120.500 -0.068 0.000 2.075 206 R HA -0.122 4.216 4.340 -0.004 0.000 0.232 206 R C 2.238 178.572 176.300 0.056 0.000 1.126 206 R CA 1.820 57.916 56.100 -0.007 0.000 0.963 206 R CB -0.223 30.074 30.300 -0.004 0.000 0.858 206 R HN 0.574 nan 8.270 nan 0.000 0.435 207 Q N -1.296 118.559 119.800 0.091 0.000 2.187 207 Q HA -0.166 4.172 4.340 -0.004 0.000 0.199 207 Q C 1.803 177.897 176.000 0.157 0.000 0.957 207 Q CA 1.366 57.233 55.803 0.107 0.000 0.857 207 Q CB -0.134 28.668 28.738 0.108 0.000 0.929 207 Q HN 0.516 nan 8.270 nan 0.000 0.453 208 H N 0.701 119.852 119.070 0.135 0.000 2.423 208 H HA -0.026 4.527 4.556 -0.004 0.000 0.297 208 H C 1.712 177.178 175.328 0.231 0.000 1.075 208 H CA 1.104 57.284 56.048 0.219 0.000 1.342 208 H CB 0.123 30.087 29.762 0.337 0.000 1.395 208 H HN 0.111 nan 8.280 nan 0.000 0.530 209 L N -0.564 120.790 121.223 0.219 0.000 2.179 209 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 209 L C 2.186 179.137 176.870 0.136 0.000 1.096 209 L CA 0.365 55.307 54.840 0.171 0.000 0.779 209 L CB -0.180 41.943 42.059 0.107 0.000 0.922 209 L HN 0.306 nan 8.230 nan 0.000 0.443 210 L N 0.134 121.414 121.223 0.095 0.000 2.093 210 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 210 L C 2.448 179.338 176.870 0.034 0.000 1.085 210 L CA 1.590 56.468 54.840 0.063 0.000 0.755 210 L CB -0.412 41.675 42.059 0.046 0.000 0.904 210 L HN 0.076 nan 8.230 nan 0.000 0.435 211 R N -2.318 118.184 120.500 0.003 0.000 2.339 211 R HA -0.127 4.210 4.340 -0.004 0.000 0.199 211 R C 0.942 177.097 176.300 -0.243 0.000 1.018 211 R CA 0.968 56.999 56.100 -0.114 0.000 1.036 211 R CB -0.277 29.941 30.300 -0.138 0.000 0.899 211 R HN 0.431 nan 8.270 nan 0.000 0.473 212 W N -0.828 120.419 121.300 -0.088 0.000 2.870 212 W HA 0.265 4.922 4.660 -0.004 0.000 0.358 212 W C 0.773 177.279 176.519 -0.022 0.000 1.043 212 W CA 0.353 57.659 57.345 -0.066 0.000 1.692 212 W CB 1.305 30.713 29.460 -0.086 0.000 1.100 212 W HN 0.170 nan 8.180 nan 0.000 0.557 213 G N 0.894 109.777 108.800 0.138 0.000 2.135 213 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.183 213 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.183 213 G C -0.962 173.995 174.900 0.094 0.000 1.004 213 G CA -0.641 44.510 45.100 0.084 0.000 0.677 213 G HN -0.012 nan 8.290 nan 0.000 0.512 214 L N 1.117 122.403 121.223 0.106 0.000 2.376 214 L HA 0.634 4.972 4.340 -0.004 0.000 0.275 214 L C 0.705 177.619 176.870 0.074 0.000 0.987 214 L CA -0.528 54.367 54.840 0.092 0.000 0.828 214 L CB 1.750 43.872 42.059 0.106 0.000 1.249 214 L HN 0.202 nan 8.230 nan 0.000 0.409 215 T N 1.777 116.368 114.554 0.061 0.000 2.761 215 T HA 0.052 4.400 4.350 -0.004 0.000 0.287 215 T C 0.475 175.208 174.700 0.054 0.000 0.931 215 T CA 0.102 62.234 62.100 0.052 0.000 1.164 215 T CB -0.173 68.723 68.868 0.046 0.000 0.876 215 T HN 0.664 nan 8.240 nan 0.000 0.534 216 T N 8.068 122.652 114.554 0.050 0.000 2.888 216 T HA 0.330 4.678 4.350 -0.004 0.000 0.301 216 T C -2.294 172.432 174.700 0.042 0.000 1.001 216 T CA -1.308 60.818 62.100 0.044 0.000 1.147 216 T CB 0.295 69.184 68.868 0.034 0.000 0.931 216 T HN 0.548 nan 8.240 nan 0.000 0.541 217 P HA 0.501 nan 4.420 nan 0.000 0.292 217 P C -0.890 176.435 177.300 0.042 0.000 1.283 217 P CA -0.638 62.488 63.100 0.044 0.000 0.835 217 P CB 1.137 32.865 31.700 0.048 0.000 1.017 218 D N 0.845 121.269 120.400 0.041 0.000 2.494 218 D HA 0.229 4.866 4.640 -0.004 0.000 0.259 218 D C 0.251 176.581 176.300 0.050 0.000 1.109 218 D CA -0.491 53.534 54.000 0.042 0.000 1.040 218 D CB 1.183 42.005 40.800 0.036 0.000 1.175 218 D HN 0.319 nan 8.370 nan 0.000 0.584 219 K N 0.214 120.648 120.400 0.058 0.000 2.237 219 K HA 0.192 4.510 4.320 -0.004 0.000 0.270 219 K C 0.373 177.014 176.600 0.068 0.000 1.015 219 K CA -0.412 55.917 56.287 0.070 0.000 0.949 219 K CB 1.634 34.183 32.500 0.082 0.000 0.976 219 K HN 0.298 nan 8.250 nan 0.000 0.472 220 K N 1.241 121.691 120.400 0.083 0.000 2.440 220 K HA 0.002 4.320 4.320 -0.004 0.000 0.207 220 K C -0.682 175.991 176.600 0.122 0.000 1.112 220 K CA 0.009 56.342 56.287 0.076 0.000 1.036 220 K CB 0.610 33.148 32.500 0.063 0.000 0.935 220 K HN 0.766 nan 8.250 nan 0.000 0.564 221 H N 1.953 121.040 119.070 0.029 0.000 3.224 221 H HA 0.150 4.704 4.556 -0.004 0.000 0.331 221 H C -1.591 173.756 175.328 0.033 0.000 1.002 221 H CA -0.509 55.556 56.048 0.027 0.000 1.473 221 H CB 1.294 31.070 29.762 0.023 0.000 1.830 221 H HN 0.101 nan 8.280 nan 0.000 0.485 222 Q N 4.635 124.678 119.800 0.406 0.000 2.509 222 Q HA 0.382 4.720 4.340 -0.004 0.000 0.236 222 Q C -0.538 175.559 176.000 0.162 0.000 1.073 222 Q CA -0.791 55.135 55.803 0.204 0.000 0.867 222 Q CB 1.565 30.384 28.738 0.136 0.000 1.181 222 Q HN 0.326 nan 8.270 nan 0.000 0.526 223 K N 1.610 122.050 120.400 0.067 0.000 2.502 223 K HA 0.324 4.642 4.320 -0.004 0.000 0.252 223 K C 0.550 177.156 176.600 0.010 0.000 1.043 223 K CA -0.560 55.739 56.287 0.020 0.000 0.999 223 K CB 1.018 33.487 32.500 -0.052 0.000 1.343 223 K HN 0.705 nan 8.250 nan 0.000 0.513 224 E N 1.450 121.636 120.200 -0.022 0.000 2.816 224 E HA 0.064 4.412 4.350 -0.004 0.000 0.260 224 E C -1.724 174.747 176.600 -0.215 0.000 1.414 224 E CA -1.329 55.027 56.400 -0.073 0.000 1.074 224 E CB -0.270 29.396 29.700 -0.057 0.000 1.123 224 E HN 0.226 nan 8.360 nan 0.000 0.664 225 P HA 0.004 nan 4.420 nan 0.000 0.228 225 P C -1.997 174.647 177.300 -1.093 0.000 1.151 225 P CA 0.591 63.155 63.100 -0.894 0.000 0.770 225 P CB -1.322 30.135 31.700 -0.405 0.000 0.786 226 P HA -0.002 nan 4.420 nan 0.000 0.263 226 P C -0.551 176.583 177.300 -0.277 0.000 1.247 226 P CA 0.241 63.188 63.100 -0.255 0.000 0.876 226 P CB -0.710 31.009 31.700 0.033 0.000 0.928 227 F N 3.420 123.401 119.950 0.052 0.000 2.424 227 F HA 0.257 4.782 4.527 -0.004 0.000 0.356 227 F C 1.140 177.055 175.800 0.190 0.000 1.110 227 F CA -0.710 57.367 58.000 0.127 0.000 1.161 227 F CB 0.701 39.791 39.000 0.150 0.000 1.115 227 F HN 0.059 nan 8.300 nan 0.000 0.507 228 L N 4.061 125.502 121.223 0.363 0.000 2.270 228 L HA 0.171 4.508 4.340 -0.004 0.000 0.286 228 L C -1.090 176.017 176.870 0.394 0.000 1.059 228 L CA -0.333 54.690 54.840 0.305 0.000 0.839 228 L CB 0.499 42.666 42.059 0.180 0.000 1.221 228 L HN 0.699 nan 8.230 nan 0.000 0.431 229 W N 8.235 129.672 121.300 0.228 0.000 2.453 229 W HA 0.466 5.124 4.660 -0.004 0.000 0.298 229 W C 0.219 176.804 176.519 0.110 0.000 0.983 229 W CA -1.732 55.742 57.345 0.215 0.000 1.600 229 W CB 0.697 30.348 29.460 0.318 0.000 1.430 229 W HN 0.592 nan 8.180 nan 0.000 0.422 230 M N 4.359 123.779 119.600 -0.299 0.000 2.353 230 M HA -0.137 4.341 4.480 -0.004 0.000 0.202 230 M C 0.808 176.750 176.300 -0.597 0.000 0.434 230 M CA 1.600 56.607 55.300 -0.488 0.000 0.477 230 M CB -2.058 30.131 32.600 -0.685 0.000 1.592 230 M HN 1.279 nan 8.290 nan 0.000 0.895 231 G N -1.294 107.284 108.800 -0.370 0.000 2.213 231 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.236 231 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.236 231 G C -0.155 174.771 174.900 0.043 0.000 0.991 231 G CA 0.233 45.160 45.100 -0.287 0.000 0.629 231 G HN 0.891 nan 8.290 nan 0.000 0.517 232 Y N 1.180 121.627 120.300 0.246 0.000 2.334 232 Y HA 0.578 5.125 4.550 -0.004 0.000 0.328 232 Y C 0.691 176.765 175.900 0.290 0.000 1.130 232 Y CA -0.928 57.342 58.100 0.283 0.000 1.163 232 Y CB 1.044 39.645 38.460 0.235 0.000 1.207 232 Y HN 0.048 nan 8.280 nan 0.000 0.471 233 E N 4.168 124.635 120.200 0.444 0.000 2.046 233 E HA 0.262 4.609 4.350 -0.004 0.000 0.279 233 E C -1.190 175.542 176.600 0.220 0.000 0.989 233 E CA -0.348 56.195 56.400 0.238 0.000 0.798 233 E CB 0.883 30.672 29.700 0.147 0.000 1.086 233 E HN 0.475 nan 8.360 nan 0.000 0.399 234 L N 4.911 126.302 121.223 0.280 0.000 2.257 234 L HA 0.308 4.645 4.340 -0.004 0.000 0.290 234 L C 0.296 177.326 176.870 0.267 0.000 1.044 234 L CA -0.475 54.628 54.840 0.438 0.000 0.810 234 L CB 0.216 42.642 42.059 0.611 0.000 1.193 234 L HN 0.422 nan 8.230 nan 0.000 0.425 235 H N 2.926 122.301 119.070 0.508 0.000 2.595 235 H HA 0.302 4.856 4.556 -0.004 0.000 0.346 235 H C -1.642 173.940 175.328 0.423 0.000 1.181 235 H CA -2.083 54.181 56.048 0.359 0.000 1.242 235 H CB 1.539 31.434 29.762 0.223 0.000 1.652 235 H HN 0.252 nan 8.280 nan 0.000 0.548 236 P HA -0.193 nan 4.420 nan 0.000 0.217 236 P C 0.272 177.785 177.300 0.355 0.000 1.162 236 P CA 2.031 65.317 63.100 0.310 0.000 0.901 236 P CB 0.237 32.063 31.700 0.210 0.000 0.793 237 D N -2.790 117.831 120.400 0.368 0.000 2.571 237 D HA 0.210 4.848 4.640 -0.004 0.000 0.239 237 D C -0.091 176.406 176.300 0.328 0.000 1.267 237 D CA -0.384 53.846 54.000 0.384 0.000 0.823 237 D CB -0.235 40.687 40.800 0.204 0.000 1.056 237 D HN 0.233 nan 8.370 nan 0.000 0.494 238 K N -0.693 119.913 120.400 0.344 0.000 2.610 238 K HA 0.493 4.811 4.320 -0.004 0.000 0.278 238 K C -1.544 175.102 176.600 0.076 0.000 0.964 238 K CA -0.978 55.284 56.287 -0.042 0.000 0.859 238 K CB 1.168 33.626 32.500 -0.071 0.000 1.434 238 K HN 0.089 nan 8.250 nan 0.000 0.410 239 W N 0.647 121.855 121.300 -0.154 0.000 2.719 239 W HA 0.830 5.488 4.660 -0.004 0.000 0.352 239 W C -1.473 175.126 176.519 0.133 0.000 1.085 239 W CA -1.002 56.358 57.345 0.026 0.000 1.187 239 W CB 1.476 30.881 29.460 -0.091 0.000 1.417 239 W HN 0.529 nan 8.180 nan 0.000 0.557 240 T N 1.375 116.160 114.554 0.385 0.000 2.933 240 T HA 0.398 4.746 4.350 -0.004 0.000 0.305 240 T C -1.167 173.743 174.700 0.349 0.000 1.092 240 T CA -0.490 61.762 62.100 0.253 0.000 1.008 240 T CB 2.368 71.450 68.868 0.356 0.000 1.102 240 T HN 0.291 nan 8.240 nan 0.000 0.469 241 V N 3.990 124.035 119.914 0.217 0.000 2.350 241 V HA 0.346 4.463 4.120 -0.004 0.000 0.285 241 V C -0.023 176.195 176.094 0.206 0.000 1.014 241 V CA -0.935 61.547 62.300 0.304 0.000 0.831 241 V CB 1.522 33.501 31.823 0.259 0.000 1.000 241 V HN 0.749 nan 8.190 nan 0.000 0.433 242 Q N 4.757 124.700 119.800 0.239 0.000 2.421 242 Q HA 0.227 4.565 4.340 -0.004 0.000 0.255 242 Q C -2.308 173.830 176.000 0.231 0.000 1.013 242 Q CA -1.867 54.050 55.803 0.190 0.000 0.895 242 Q CB 0.357 29.191 28.738 0.158 0.000 1.271 242 Q HN 0.421 nan 8.270 nan 0.000 0.460 243 P HA -0.044 nan 4.420 nan 0.000 0.260 243 P C -0.446 176.925 177.300 0.118 0.000 1.185 243 P CA 0.219 63.412 63.100 0.155 0.000 0.763 243 P CB 0.249 32.003 31.700 0.091 0.000 0.776 244 I N 4.625 125.258 120.570 0.104 0.000 2.533 244 I HA 0.010 4.177 4.170 -0.004 0.000 0.284 244 I C 0.471 176.601 176.117 0.022 0.000 1.109 244 I CA -0.139 61.209 61.300 0.080 0.000 1.412 244 I CB 0.322 38.385 38.000 0.105 0.000 1.396 244 I HN 0.055 nan 8.210 nan 0.000 0.543 245 V N 7.825 127.754 119.914 0.026 0.000 2.334 245 V HA 0.181 4.298 4.120 -0.004 0.000 0.267 245 V C 0.243 176.351 176.094 0.025 0.000 1.040 245 V CA -0.682 61.628 62.300 0.018 0.000 0.866 245 V CB 1.015 32.846 31.823 0.014 0.000 1.019 245 V HN 0.343 nan 8.190 nan 0.000 0.468 246 L N 8.187 129.432 121.223 0.036 0.000 2.349 246 L HA 0.446 4.784 4.340 -0.004 0.000 0.275 246 L C -1.843 175.086 176.870 0.100 0.000 1.115 246 L CA -1.484 53.403 54.840 0.078 0.000 0.820 246 L CB 0.132 42.241 42.059 0.084 0.000 1.135 246 L HN 0.417 nan 8.230 nan 0.000 0.445 247 P HA 0.051 nan 4.420 nan 0.000 0.265 247 P C -0.842 176.493 177.300 0.059 0.000 1.187 247 P CA 0.047 63.173 63.100 0.043 0.000 0.766 247 P CB 0.400 32.090 31.700 -0.017 0.000 0.820 248 E N 2.654 122.832 120.200 -0.038 0.000 2.114 248 E HA 0.299 4.647 4.350 -0.004 0.000 0.266 248 E C -0.316 176.189 176.600 -0.158 0.000 0.896 248 E CA -0.659 55.726 56.400 -0.025 0.000 0.750 248 E CB 0.566 30.262 29.700 -0.007 0.000 1.121 248 E HN 0.343 nan 8.360 nan 0.000 0.413 249 K N 1.651 121.898 120.400 -0.256 0.000 2.548 249 K HA 0.322 4.640 4.320 -0.004 0.000 0.282 249 K C -0.069 176.354 176.600 -0.295 0.000 1.006 249 K CA -0.796 55.270 56.287 -0.370 0.000 0.892 249 K CB 1.297 33.426 32.500 -0.619 0.000 1.499 249 K HN 0.134 nan 8.250 nan 0.000 0.433 250 D N 0.261 120.521 120.400 -0.234 0.000 2.120 250 D HA 0.040 4.678 4.640 -0.004 0.000 0.202 250 D C -0.382 175.856 176.300 -0.103 0.000 0.972 250 D CA 1.043 54.968 54.000 -0.124 0.000 0.837 250 D CB 0.333 41.077 40.800 -0.094 0.000 0.989 250 D HN 0.424 nan 8.370 nan 0.000 0.469 251 S N -0.245 115.350 115.700 -0.175 0.000 2.659 251 S HA 0.334 4.802 4.470 -0.004 0.000 0.312 251 S C -1.237 173.272 174.600 -0.151 0.000 1.114 251 S CA -0.707 57.443 58.200 -0.083 0.000 1.063 251 S CB 0.755 63.925 63.200 -0.049 0.000 0.996 251 S HN 0.144 nan 8.310 nan 0.000 0.478 252 W N 2.026 123.319 121.300 -0.012 0.000 2.261 252 W HA 0.489 5.147 4.660 -0.003 0.000 0.323 252 W C 1.075 177.588 176.519 -0.011 0.000 1.243 252 W CA 0.022 57.360 57.345 -0.012 0.000 1.210 252 W CB 0.946 30.400 29.460 -0.011 0.000 1.149 252 W HN 0.471 nan 8.180 nan 0.000 0.562 253 T N 0.363 115.053 114.554 0.226 0.000 2.950 253 T HA 0.289 4.637 4.350 -0.004 0.000 0.288 253 T C 0.474 175.262 174.700 0.146 0.000 1.035 253 T CA -0.768 61.411 62.100 0.132 0.000 1.028 253 T CB 1.399 70.301 68.868 0.057 0.000 1.109 253 T HN 0.184 nan 8.240 nan 0.000 0.514 254 V N 2.993 122.962 119.914 0.091 0.000 3.141 254 V HA 0.060 4.178 4.120 -0.004 0.000 0.265 254 V C 2.056 178.188 176.094 0.064 0.000 1.126 254 V CA 1.661 64.004 62.300 0.072 0.000 1.141 254 V CB -0.891 30.962 31.823 0.050 0.000 0.743 254 V HN 0.907 nan 8.190 nan 0.000 0.492 255 N N -0.869 117.870 118.700 0.065 0.000 2.203 255 N HA -0.014 4.724 4.740 -0.004 0.000 0.207 255 N C 0.734 176.280 175.510 0.061 0.000 1.130 255 N CA 0.123 53.204 53.050 0.051 0.000 0.861 255 N CB 0.451 38.961 38.487 0.038 0.000 1.005 255 N HN 0.296 nan 8.380 nan 0.000 0.507 256 D N 0.073 120.537 120.400 0.106 0.000 2.473 256 D HA 0.207 4.845 4.640 -0.004 0.000 0.230 256 D C 1.742 178.182 176.300 0.234 0.000 1.097 256 D CA -0.038 54.050 54.000 0.148 0.000 0.861 256 D CB 0.696 41.575 40.800 0.132 0.000 1.114 256 D HN 0.242 nan 8.370 nan 0.000 0.500 257 I N 1.495 122.192 120.570 0.211 0.000 2.617 257 I HA -0.197 3.971 4.170 -0.004 0.000 0.256 257 I C 2.399 178.542 176.117 0.043 0.000 1.167 257 I CA 0.812 62.181 61.300 0.114 0.000 1.469 257 I CB 0.090 38.125 38.000 0.059 0.000 1.098 257 I HN 0.051 nan 8.210 nan 0.000 0.436 258 Q N 1.211 121.041 119.800 0.050 0.000 2.187 258 Q HA -0.128 4.210 4.340 -0.004 0.000 0.199 258 Q C 1.739 177.752 176.000 0.020 0.000 0.957 258 Q CA 0.938 56.755 55.803 0.023 0.000 0.857 258 Q CB -0.212 28.537 28.738 0.019 0.000 0.929 258 Q HN 0.336 nan 8.270 nan 0.000 0.453 259 K N 0.114 120.535 120.400 0.036 0.000 2.432 259 K HA -0.021 4.297 4.320 -0.004 0.000 0.196 259 K C 1.768 178.389 176.600 0.034 0.000 1.038 259 K CA 0.511 56.812 56.287 0.023 0.000 0.986 259 K CB 0.105 32.619 32.500 0.024 0.000 0.782 259 K HN 0.168 nan 8.250 nan 0.000 0.485 260 L N 0.452 121.705 121.223 0.050 0.000 2.084 260 L HA -0.063 4.274 4.340 -0.004 0.000 0.202 260 L C 1.932 178.810 176.870 0.012 0.000 1.074 260 L CA 1.351 56.214 54.840 0.038 0.000 0.757 260 L CB -0.356 41.706 42.059 0.005 0.000 0.918 260 L HN -0.183 nan 8.230 nan 0.000 0.444 261 V N 0.568 120.480 119.914 -0.003 0.000 2.392 261 V HA -0.223 3.895 4.120 -0.004 0.000 0.249 261 V C 2.601 178.712 176.094 0.029 0.000 1.059 261 V CA 1.778 64.078 62.300 -0.000 0.000 1.051 261 V CB -1.632 30.184 31.823 -0.011 0.000 0.658 261 V HN 0.651 nan 8.190 nan 0.000 0.455 262 G N -0.659 108.159 108.800 0.029 0.000 2.418 262 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.217 262 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.217 262 G C 1.694 176.650 174.900 0.093 0.000 1.158 262 G CA 0.689 45.817 45.100 0.046 0.000 0.771 262 G HN 0.430 nan 8.290 nan 0.000 0.545 263 K N -0.583 119.860 120.400 0.072 0.000 2.001 263 K HA 0.007 4.324 4.320 -0.004 0.000 0.208 263 K C 2.484 179.206 176.600 0.205 0.000 1.048 263 K CA 0.738 57.096 56.287 0.117 0.000 0.932 263 K CB -0.383 32.152 32.500 0.058 0.000 0.715 263 K HN 0.146 nan 8.250 nan 0.000 0.437 264 L N 2.247 123.541 121.223 0.117 0.000 2.043 264 L HA -0.249 4.089 4.340 -0.004 0.000 0.212 264 L C 1.903 178.845 176.870 0.119 0.000 1.075 264 L CA 1.658 56.557 54.840 0.098 0.000 0.752 264 L CB -0.971 41.107 42.059 0.033 0.000 0.891 264 L HN 0.226 nan 8.230 nan 0.000 0.432 265 N N -1.504 117.264 118.700 0.112 0.000 2.025 265 N HA -0.273 4.464 4.740 -0.004 0.000 0.194 265 N C 1.655 177.241 175.510 0.126 0.000 1.044 265 N CA 1.655 54.763 53.050 0.097 0.000 0.851 265 N CB -0.783 37.754 38.487 0.083 0.000 1.036 265 N HN 0.513 nan 8.380 nan 0.000 0.422 266 W N 1.933 123.235 121.300 0.003 0.000 2.304 266 W HA -0.211 4.447 4.660 -0.004 0.000 0.315 266 W C 2.267 178.808 176.519 0.035 0.000 1.233 266 W CA 2.732 60.072 57.345 -0.008 0.000 1.261 266 W CB -0.456 28.986 29.460 -0.030 0.000 1.150 266 W HN 0.120 nan 8.180 nan 0.000 0.494 267 A N -0.622 122.328 122.820 0.217 0.000 2.067 267 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 267 A C 1.952 179.585 177.584 0.081 0.000 1.156 267 A CA 1.571 53.685 52.037 0.128 0.000 0.683 267 A CB -0.982 18.245 19.000 0.379 0.000 0.808 267 A HN 0.249 nan 8.150 nan 0.000 0.455 268 S N 0.445 116.176 115.700 0.052 0.000 2.383 268 S HA -0.227 4.241 4.470 -0.004 0.000 0.229 268 S C 1.879 176.486 174.600 0.011 0.000 1.030 268 S CA 1.853 60.080 58.200 0.046 0.000 1.002 268 S CB -0.285 62.938 63.200 0.038 0.000 0.829 268 S HN 0.921 nan 8.310 nan 0.000 0.467 269 Q N -0.316 119.437 119.800 -0.078 0.000 2.360 269 Q HA 0.287 4.625 4.340 -0.004 0.000 0.202 269 Q C 1.214 177.146 176.000 -0.114 0.000 0.915 269 Q CA 0.264 56.023 55.803 -0.073 0.000 0.943 269 Q CB 0.105 28.781 28.738 -0.102 0.000 1.064 269 Q HN 0.395 nan 8.270 nan 0.000 0.511 270 I N -0.911 119.529 120.570 -0.217 0.000 3.194 270 I HA 0.122 4.290 4.170 -0.004 0.000 0.271 270 I C 0.185 176.145 176.117 -0.261 0.000 1.150 270 I CA 0.214 61.320 61.300 -0.323 0.000 1.440 270 I CB -0.258 37.412 38.000 -0.550 0.000 1.276 270 I HN 0.079 nan 8.210 nan 0.000 0.457 271 Y N 2.090 122.360 120.300 -0.051 0.000 2.334 271 Y HA 0.403 4.950 4.550 -0.004 0.000 0.328 271 Y C -2.155 173.740 175.900 -0.009 0.000 1.130 271 Y CA -2.369 55.723 58.100 -0.014 0.000 1.163 271 Y CB 0.460 38.917 38.460 -0.005 0.000 1.207 271 Y HN -0.076 nan 8.280 nan 0.000 0.471 272 P HA 0.188 nan 4.420 nan 0.000 0.279 272 P C 0.032 177.378 177.300 0.075 0.000 1.239 272 P CA 0.046 63.187 63.100 0.068 0.000 0.789 272 P CB 0.934 32.642 31.700 0.013 0.000 0.933 273 G N 3.178 112.015 108.800 0.062 0.000 2.366 273 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.299 273 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.299 273 G C 0.077 174.997 174.900 0.035 0.000 1.020 273 G CA -0.435 44.692 45.100 0.045 0.000 1.026 273 G HN 0.493 nan 8.290 nan 0.000 0.512 274 I N 0.809 121.406 120.570 0.045 0.000 2.224 274 I HA 0.121 4.289 4.170 -0.004 0.000 0.293 274 I C 0.901 177.026 176.117 0.014 0.000 1.155 274 I CA -0.030 61.287 61.300 0.028 0.000 1.297 274 I CB 0.173 38.204 38.000 0.051 0.000 1.487 274 I HN 0.162 nan 8.210 nan 0.000 0.564 275 K N 3.773 124.172 120.400 -0.002 0.000 2.336 275 K HA 0.114 4.432 4.320 -0.004 0.000 0.290 275 K C 0.885 177.471 176.600 -0.024 0.000 1.067 275 K CA 0.002 56.281 56.287 -0.012 0.000 0.962 275 K CB 1.236 33.724 32.500 -0.021 0.000 1.008 275 K HN 0.482 nan 8.250 nan 0.000 0.467 276 V N 2.244 122.147 119.914 -0.020 0.000 3.176 276 V HA 0.144 4.262 4.120 -0.004 0.000 0.332 276 V C 1.249 177.323 176.094 -0.033 0.000 1.414 276 V CA -0.115 62.166 62.300 -0.031 0.000 1.133 276 V CB 0.087 31.898 31.823 -0.020 0.000 1.088 276 V HN 0.702 nan 8.190 nan 0.000 0.473 277 R N -0.068 120.416 120.500 -0.028 0.000 2.236 277 R HA 0.067 4.405 4.340 -0.004 0.000 0.208 277 R C 1.697 177.978 176.300 -0.032 0.000 1.036 277 R CA 0.951 57.037 56.100 -0.025 0.000 1.001 277 R CB 0.188 30.477 30.300 -0.018 0.000 0.896 277 R HN 0.596 nan 8.270 nan 0.000 0.464 278 Q N 0.036 119.811 119.800 -0.042 0.000 2.250 278 Q HA 0.041 4.378 4.340 -0.004 0.000 0.200 278 Q C 1.958 177.922 176.000 -0.061 0.000 0.941 278 Q CA 0.679 56.454 55.803 -0.047 0.000 0.872 278 Q CB 0.169 28.876 28.738 -0.052 0.000 0.965 278 Q HN 0.333 nan 8.270 nan 0.000 0.480 279 L N -0.031 121.146 121.223 -0.077 0.000 2.599 279 L HA 0.077 4.414 4.340 -0.004 0.000 0.230 279 L C 1.867 178.692 176.870 -0.075 0.000 1.141 279 L CA 0.283 55.062 54.840 -0.103 0.000 0.877 279 L CB 0.059 42.030 42.059 -0.146 0.000 1.009 279 L HN 0.032 nan 8.230 nan 0.000 0.447 280 S N -0.111 115.558 115.700 -0.051 0.000 2.502 280 S HA -0.001 4.466 4.470 -0.004 0.000 0.215 280 S C 1.772 176.356 174.600 -0.026 0.000 1.009 280 S CA 0.061 58.241 58.200 -0.034 0.000 0.908 280 S CB 0.247 63.432 63.200 -0.025 0.000 0.801 280 S HN 0.458 nan 8.310 nan 0.000 0.505 281 K N 1.299 121.683 120.400 -0.027 0.000 2.393 281 K HA 0.172 4.490 4.320 -0.004 0.000 0.193 281 K C 1.246 177.836 176.600 -0.018 0.000 1.026 281 K CA 0.435 56.710 56.287 -0.019 0.000 1.064 281 K CB -0.168 32.322 32.500 -0.018 0.000 0.833 281 K HN 0.344 nan 8.250 nan 0.000 0.521 282 L N 0.154 121.362 121.223 -0.026 0.000 2.416 282 L HA 0.218 4.555 4.340 -0.004 0.000 0.216 282 L C 0.815 177.678 176.870 -0.011 0.000 1.098 282 L CA -0.121 54.707 54.840 -0.020 0.000 0.840 282 L CB -0.079 41.961 42.059 -0.032 0.000 0.981 282 L HN 0.074 nan 8.230 nan 0.000 0.462 283 L N 1.607 122.822 121.223 -0.014 0.000 2.445 283 L HA 0.550 4.888 4.340 -0.004 0.000 0.252 283 L C -0.956 175.913 176.870 -0.002 0.000 1.105 283 L CA 0.063 54.900 54.840 -0.006 0.000 0.943 283 L CB 0.106 42.158 42.059 -0.012 0.000 1.277 283 L HN 0.053 nan 8.230 nan 0.000 0.465 284 R N 2.863 123.365 120.500 0.003 0.000 2.633 284 R HA 0.431 4.769 4.340 -0.004 0.000 0.256 284 R C 0.411 176.716 176.300 0.009 0.000 1.131 284 R CA -0.247 55.855 56.100 0.004 0.000 0.994 284 R CB 1.359 31.659 30.300 0.000 0.000 1.261 284 R HN 0.502 nan 8.270 nan 0.000 0.446 285 G N 1.402 110.208 108.800 0.011 0.000 2.180 285 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.263 285 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.263 285 G C 0.069 174.981 174.900 0.020 0.000 0.989 285 G CA 1.312 46.421 45.100 0.015 0.000 0.692 285 G HN 0.784 nan 8.290 nan 0.000 0.526 286 T N -1.377 113.189 114.554 0.021 0.000 2.809 286 T HA 0.633 4.981 4.350 -0.004 0.000 0.296 286 T C -0.096 174.622 174.700 0.030 0.000 1.015 286 T CA -0.492 61.623 62.100 0.025 0.000 0.954 286 T CB 1.467 70.348 68.868 0.022 0.000 0.950 286 T HN 0.617 nan 8.240 nan 0.000 0.450 287 K N 2.311 122.733 120.400 0.036 0.000 2.258 287 K HA 0.702 5.020 4.320 -0.004 0.000 0.284 287 K C -0.501 176.129 176.600 0.049 0.000 1.051 287 K CA -0.877 55.437 56.287 0.044 0.000 0.923 287 K CB 1.276 33.807 32.500 0.051 0.000 1.046 287 K HN 0.623 nan 8.250 nan 0.000 0.474 288 A N 4.183 127.033 122.820 0.051 0.000 2.330 288 A HA 0.291 4.609 4.320 -0.004 0.000 0.313 288 A C 0.079 177.692 177.584 0.048 0.000 1.124 288 A CA -0.800 51.265 52.037 0.046 0.000 0.774 288 A CB 1.000 20.021 19.000 0.036 0.000 1.198 288 A HN 0.673 nan 8.150 nan 0.000 0.465 289 L N 1.905 123.154 121.223 0.043 0.000 2.145 289 L HA 0.229 4.567 4.340 -0.004 0.000 0.201 289 L C 1.000 177.869 176.870 -0.001 0.000 1.075 289 L CA 2.078 56.933 54.840 0.025 0.000 0.773 289 L CB -0.123 41.948 42.059 0.020 0.000 0.936 289 L HN 0.633 nan 8.230 nan 0.000 0.451 290 T N 1.237 115.794 114.554 0.005 0.000 3.504 290 T HA 0.286 4.634 4.350 -0.004 0.000 0.286 290 T C -0.584 174.121 174.700 0.009 0.000 1.530 290 T CA -0.330 61.768 62.100 -0.003 0.000 1.652 290 T CB 0.518 69.379 68.868 -0.012 0.000 0.895 290 T HN -0.050 nan 8.240 nan 0.000 0.674 291 E N 1.483 121.693 120.200 0.015 0.000 2.241 291 E HA 0.615 4.963 4.350 -0.004 0.000 0.263 291 E C -1.298 175.318 176.600 0.026 0.000 0.882 291 E CA -0.540 55.873 56.400 0.022 0.000 0.769 291 E CB 2.465 32.181 29.700 0.026 0.000 1.185 291 E HN 0.193 nan 8.360 nan 0.000 0.415 292 V N 4.981 124.912 119.914 0.028 0.000 2.777 292 V HA 0.467 4.585 4.120 -0.004 0.000 0.306 292 V C -0.684 175.438 176.094 0.047 0.000 1.112 292 V CA -0.557 61.766 62.300 0.038 0.000 0.917 292 V CB 2.052 33.889 31.823 0.024 0.000 1.018 292 V HN 0.541 nan 8.190 nan 0.000 0.426 293 I N 7.530 128.143 120.570 0.073 0.000 2.404 293 I HA 0.489 4.657 4.170 -0.004 0.000 0.293 293 I C -2.271 173.909 176.117 0.106 0.000 0.992 293 I CA -1.889 59.457 61.300 0.077 0.000 1.149 293 I CB 2.498 40.540 38.000 0.069 0.000 1.315 293 I HN 0.433 nan 8.210 nan 0.000 0.446 294 P HA 0.329 nan 4.420 nan 0.000 0.282 294 P C -0.585 176.744 177.300 0.049 0.000 1.249 294 P CA -0.361 62.787 63.100 0.079 0.000 0.806 294 P CB 1.304 33.038 31.700 0.056 0.000 0.984 295 L N 1.710 122.955 121.223 0.037 0.000 2.567 295 L HA 0.323 4.660 4.340 -0.004 0.000 0.238 295 L C 1.426 178.284 176.870 -0.020 0.000 1.168 295 L CA -0.248 54.569 54.840 -0.038 0.000 0.817 295 L CB 0.060 42.039 42.059 -0.134 0.000 1.409 295 L HN 0.412 nan 8.230 nan 0.000 0.502 296 T N -3.247 111.284 114.554 -0.038 0.000 3.215 296 T HA 0.142 4.490 4.350 -0.004 0.000 0.271 296 T C 0.579 175.267 174.700 -0.020 0.000 1.012 296 T CA -0.322 61.764 62.100 -0.022 0.000 0.899 296 T CB 0.303 69.157 68.868 -0.024 0.000 1.089 296 T HN 0.632 nan 8.240 nan 0.000 0.552 297 E N 0.667 120.855 120.200 -0.020 0.000 3.801 297 E HA -0.199 4.149 4.350 -0.004 0.000 0.319 297 E C 0.312 176.899 176.600 -0.021 0.000 0.784 297 E CA 1.099 57.490 56.400 -0.014 0.000 1.183 297 E CB -1.011 28.686 29.700 -0.006 0.000 1.601 297 E HN 0.685 nan 8.360 nan 0.000 0.441 298 E N -2.467 117.714 120.200 -0.032 0.000 2.743 298 E HA 0.322 4.670 4.350 -0.004 0.000 0.222 298 E C 0.744 177.313 176.600 -0.051 0.000 0.959 298 E CA 0.736 57.115 56.400 -0.035 0.000 1.198 298 E CB 1.018 30.700 29.700 -0.031 0.000 1.100 298 E HN 0.229 nan 8.360 nan 0.000 0.518 299 A N 0.041 122.823 122.820 -0.064 0.000 2.340 299 A HA 0.155 4.473 4.320 -0.004 0.000 0.213 299 A C 1.646 179.157 177.584 -0.122 0.000 1.299 299 A CA 0.114 52.089 52.037 -0.103 0.000 0.994 299 A CB 0.443 19.369 19.000 -0.124 0.000 1.132 299 A HN -0.024 nan 8.150 nan 0.000 0.519 300 E N -0.676 119.480 120.200 -0.074 0.000 2.340 300 E HA 0.104 4.452 4.350 -0.004 0.000 0.194 300 E C 1.563 178.144 176.600 -0.031 0.000 0.996 300 E CA 0.444 56.817 56.400 -0.045 0.000 0.869 300 E CB 0.094 29.794 29.700 0.001 0.000 0.835 300 E HN 0.396 nan 8.360 nan 0.000 0.493 301 L N 0.493 121.695 121.223 -0.034 0.000 2.307 301 L HA 0.130 4.468 4.340 -0.004 0.000 0.211 301 L C 1.921 178.769 176.870 -0.036 0.000 1.099 301 L CA 1.484 56.308 54.840 -0.027 0.000 0.816 301 L CB -0.118 41.927 42.059 -0.023 0.000 0.952 301 L HN 0.121 nan 8.230 nan 0.000 0.455 302 E N -0.711 119.458 120.200 -0.052 0.000 2.033 302 E HA -0.210 4.138 4.350 -0.004 0.000 0.189 302 E C 2.074 178.635 176.600 -0.065 0.000 0.979 302 E CA 0.974 57.340 56.400 -0.057 0.000 0.802 302 E CB -0.190 29.469 29.700 -0.068 0.000 0.763 302 E HN 0.320 nan 8.360 nan 0.000 0.449 303 L N 1.101 122.270 121.223 -0.091 0.000 2.263 303 L HA -0.146 4.191 4.340 -0.004 0.000 0.216 303 L C 2.011 178.855 176.870 -0.044 0.000 1.111 303 L CA 2.000 56.783 54.840 -0.095 0.000 0.773 303 L CB -0.861 41.109 42.059 -0.148 0.000 0.906 303 L HN 0.216 nan 8.230 nan 0.000 0.439 304 A N -0.706 122.094 122.820 -0.033 0.000 1.841 304 A HA -0.204 4.114 4.320 -0.004 0.000 0.214 304 A C 2.260 179.830 177.584 -0.023 0.000 1.195 304 A CA 1.424 53.451 52.037 -0.016 0.000 0.611 304 A CB -0.703 18.290 19.000 -0.012 0.000 0.835 304 A HN 0.464 nan 8.150 nan 0.000 0.443 305 E N 0.661 120.844 120.200 -0.029 0.000 2.058 305 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 305 E C 1.833 178.410 176.600 -0.038 0.000 0.997 305 E CA 1.840 58.223 56.400 -0.029 0.000 0.801 305 E CB -0.285 29.398 29.700 -0.028 0.000 0.746 305 E HN 0.548 nan 8.360 nan 0.000 0.450 306 N N 0.373 119.045 118.700 -0.046 0.000 2.043 306 N HA -0.190 4.548 4.740 -0.004 0.000 0.193 306 N C 1.809 177.272 175.510 -0.077 0.000 1.037 306 N CA 1.421 54.434 53.050 -0.060 0.000 0.851 306 N CB -0.504 37.948 38.487 -0.060 0.000 1.027 306 N HN 0.190 nan 8.380 nan 0.000 0.422 307 R N 0.940 121.407 120.500 -0.055 0.000 2.139 307 R HA -0.164 4.174 4.340 -0.004 0.000 0.243 307 R C 1.593 177.860 176.300 -0.055 0.000 1.145 307 R CA 1.417 57.490 56.100 -0.046 0.000 0.976 307 R CB 0.001 30.295 30.300 -0.010 0.000 0.866 307 R HN 0.129 nan 8.270 nan 0.000 0.449 308 E N 0.305 120.478 120.200 -0.046 0.000 2.107 308 E HA -0.059 4.288 4.350 -0.004 0.000 0.191 308 E C 1.770 178.339 176.600 -0.053 0.000 0.982 308 E CA 1.059 57.437 56.400 -0.037 0.000 0.809 308 E CB 0.009 29.695 29.700 -0.022 0.000 0.756 308 E HN 0.419 nan 8.360 nan 0.000 0.459 309 I N 0.027 120.550 120.570 -0.077 0.000 2.500 309 I HA -0.153 4.015 4.170 -0.004 0.000 0.252 309 I C 1.628 177.585 176.117 -0.266 0.000 1.142 309 I CA 0.607 61.851 61.300 -0.093 0.000 1.451 309 I CB -0.056 37.905 38.000 -0.065 0.000 1.093 309 I HN 0.085 nan 8.210 nan 0.000 0.430 310 L N 0.645 121.643 121.223 -0.376 0.000 2.610 310 L HA -0.047 4.291 4.340 -0.004 0.000 0.232 310 L C 1.998 178.689 176.870 -0.298 0.000 1.149 310 L CA 0.310 54.765 54.840 -0.641 0.000 0.872 310 L CB -0.346 41.462 42.059 -0.418 0.000 0.992 310 L HN 0.091 nan 8.230 nan 0.000 0.447 311 K N 0.842 121.157 120.400 -0.141 0.000 2.418 311 K HA -0.000 4.317 4.320 -0.004 0.000 0.195 311 K C 0.373 176.985 176.600 0.021 0.000 1.035 311 K CA 0.364 56.628 56.287 -0.038 0.000 1.003 311 K CB 0.178 32.665 32.500 -0.022 0.000 0.793 311 K HN 0.105 nan 8.250 nan 0.000 0.494 312 E N 0.407 120.643 120.200 0.059 0.000 2.171 312 E HA 0.320 4.668 4.350 -0.004 0.000 0.271 312 E C -2.603 174.125 176.600 0.212 0.000 0.916 312 E CA -3.074 53.397 56.400 0.117 0.000 0.774 312 E CB 1.327 31.090 29.700 0.105 0.000 1.128 312 E HN -0.139 nan 8.360 nan 0.000 0.403 313 P HA 0.003 nan 4.420 nan 0.000 0.268 313 P C -1.128 176.034 177.300 -0.229 0.000 1.208 313 P CA -0.179 62.905 63.100 -0.027 0.000 0.777 313 P CB 0.601 32.246 31.700 -0.092 0.000 0.875 314 V N 3.750 123.418 119.914 -0.411 0.000 2.448 314 V HA 0.345 4.462 4.120 -0.004 0.000 0.295 314 V C -0.084 175.560 176.094 -0.751 0.000 1.025 314 V CA -0.447 61.550 62.300 -0.505 0.000 0.859 314 V CB 1.117 32.640 31.823 -0.501 0.000 0.988 314 V HN 0.587 nan 8.190 nan 0.000 0.431 315 H N 2.267 121.067 119.070 -0.451 0.000 2.679 315 H HA 0.877 5.431 4.556 -0.004 0.000 0.367 315 H C 0.152 174.833 175.328 -1.079 0.000 1.162 315 H CA -0.319 55.278 56.048 -0.751 0.000 1.181 315 H CB 2.562 32.080 29.762 -0.406 0.000 1.693 315 H HN 0.909 nan 8.280 nan 0.000 0.538 316 G N 0.191 108.076 108.800 -1.525 0.000 2.601 316 G HA2 0.438 4.396 3.960 -0.004 0.000 0.291 316 G HA3 0.438 4.396 3.960 -0.004 0.000 0.291 316 G C -0.688 173.741 174.900 -0.785 0.000 1.456 316 G CA -0.346 44.163 45.100 -0.985 0.000 0.804 316 G HN 0.534 nan 8.290 nan 0.000 0.499 317 V N -1.572 118.295 119.914 -0.079 0.000 3.234 317 V HA 0.803 4.921 4.120 -0.004 0.000 0.317 317 V C -0.113 176.112 176.094 0.218 0.000 1.081 317 V CA -1.143 61.156 62.300 -0.001 0.000 1.037 317 V CB 0.876 32.739 31.823 0.066 0.000 1.148 317 V HN 0.674 nan 8.190 nan 0.000 0.453 318 Y N -0.721 119.802 120.300 0.371 0.000 2.480 318 Y HA 0.491 5.039 4.550 -0.004 0.000 0.323 318 Y C -0.219 175.848 175.900 0.279 0.000 1.267 318 Y CA -0.374 57.936 58.100 0.350 0.000 1.336 318 Y CB 0.846 39.476 38.460 0.284 0.000 1.361 318 Y HN 0.707 nan 8.280 nan 0.000 0.518 319 Y N 2.067 122.558 120.300 0.319 0.000 2.365 319 Y HA 0.183 4.731 4.550 -0.004 0.000 0.340 319 Y C -0.634 175.312 175.900 0.078 0.000 1.016 319 Y CA -1.585 56.580 58.100 0.108 0.000 1.196 319 Y CB 0.442 38.980 38.460 0.131 0.000 1.167 319 Y HN 0.495 nan 8.280 nan 0.000 0.509 320 D N 9.155 129.317 120.400 -0.397 0.000 2.472 320 D HA 0.300 4.938 4.640 -0.004 0.000 0.234 320 D C -1.950 173.897 176.300 -0.755 0.000 1.088 320 D CA -2.603 51.145 54.000 -0.421 0.000 0.882 320 D CB 1.313 42.013 40.800 -0.166 0.000 1.037 320 D HN 0.339 nan 8.370 nan 0.000 0.520 321 P HA -0.195 nan 4.420 nan 0.000 0.222 321 P C 0.955 178.085 177.300 -0.284 0.000 1.142 321 P CA 0.795 63.490 63.100 -0.674 0.000 0.788 321 P CB 0.101 31.589 31.700 -0.353 0.000 0.767 322 S N -2.272 113.292 115.700 -0.227 0.000 2.562 322 S HA 0.066 4.533 4.470 -0.004 0.000 0.221 322 S C 0.802 175.341 174.600 -0.101 0.000 0.975 322 S CA 0.038 58.164 58.200 -0.124 0.000 0.918 322 S CB -0.424 62.719 63.200 -0.094 0.000 0.772 322 S HN 0.154 nan 8.310 nan 0.000 0.531 323 K N 1.041 121.366 120.400 -0.125 0.000 2.281 323 K HA 0.436 4.753 4.320 -0.004 0.000 0.242 323 K C -1.071 175.485 176.600 -0.072 0.000 0.971 323 K CA -0.932 55.304 56.287 -0.085 0.000 0.834 323 K CB 0.811 33.265 32.500 -0.076 0.000 1.181 323 K HN 0.013 nan 8.250 nan 0.000 0.435 324 D N 1.014 121.370 120.400 -0.073 0.000 2.378 324 D HA 0.047 4.685 4.640 -0.004 0.000 0.238 324 D C -0.670 175.543 176.300 -0.146 0.000 1.180 324 D CA 0.041 53.984 54.000 -0.096 0.000 0.895 324 D CB 0.692 41.428 40.800 -0.107 0.000 1.192 324 D HN 0.051 nan 8.370 nan 0.000 0.438 325 L N 2.753 123.854 121.223 -0.204 0.000 2.295 325 L HA 0.341 4.679 4.340 -0.004 0.000 0.285 325 L C -0.727 175.883 176.870 -0.433 0.000 1.035 325 L CA -0.417 54.219 54.840 -0.340 0.000 0.806 325 L CB 1.019 42.862 42.059 -0.361 0.000 1.214 325 L HN 0.186 nan 8.230 nan 0.000 0.426 326 I N 3.829 124.040 120.570 -0.600 0.000 2.569 326 I HA 0.691 4.858 4.170 -0.004 0.000 0.296 326 I C -0.212 175.426 176.117 -0.798 0.000 1.028 326 I CA -0.765 60.081 61.300 -0.756 0.000 1.082 326 I CB 1.651 39.042 38.000 -1.014 0.000 1.264 326 I HN 0.667 nan 8.210 nan 0.000 0.429 327 A N 4.878 127.313 122.820 -0.643 0.000 2.353 327 A HA 0.673 4.990 4.320 -0.004 0.000 0.299 327 A C -0.674 176.839 177.584 -0.118 0.000 1.089 327 A CA -0.545 51.254 52.037 -0.395 0.000 0.736 327 A CB 1.455 20.112 19.000 -0.571 0.000 1.195 327 A HN 0.757 nan 8.150 nan 0.000 0.447 328 E N 2.378 122.618 120.200 0.066 0.000 2.210 328 E HA 0.681 5.029 4.350 -0.004 0.000 0.266 328 E C -1.410 175.326 176.600 0.226 0.000 0.883 328 E CA -0.448 56.047 56.400 0.160 0.000 0.761 328 E CB 1.259 31.078 29.700 0.199 0.000 1.156 328 E HN 0.634 nan 8.360 nan 0.000 0.412 329 I N 3.161 123.856 120.570 0.209 0.000 2.569 329 I HA 0.338 4.506 4.170 -0.004 0.000 0.296 329 I C -0.719 175.541 176.117 0.239 0.000 1.028 329 I CA -0.856 60.593 61.300 0.249 0.000 1.082 329 I CB 1.980 40.095 38.000 0.192 0.000 1.264 329 I HN 0.466 nan 8.210 nan 0.000 0.429 330 Q N 3.714 123.677 119.800 0.272 0.000 2.433 330 Q HA 0.497 4.835 4.340 -0.004 0.000 0.279 330 Q C -0.962 175.173 176.000 0.224 0.000 1.105 330 Q CA -1.015 54.920 55.803 0.219 0.000 0.815 330 Q CB 2.156 30.967 28.738 0.122 0.000 1.403 330 Q HN 0.346 nan 8.270 nan 0.000 0.435 331 K N 1.107 121.532 120.400 0.040 0.000 2.234 331 K HA 0.182 4.499 4.320 -0.004 0.000 0.277 331 K C -0.293 176.096 176.600 -0.353 0.000 1.038 331 K CA -0.044 56.007 56.287 -0.393 0.000 0.888 331 K CB 0.915 33.148 32.500 -0.446 0.000 1.091 331 K HN 0.594 nan 8.250 nan 0.000 0.467 332 Q N 2.853 122.375 119.800 -0.464 0.000 2.471 332 Q HA 0.264 4.602 4.340 -0.004 0.000 0.241 332 Q C -0.252 175.607 176.000 -0.236 0.000 0.886 332 Q CA 1.066 56.724 55.803 -0.242 0.000 0.953 332 Q CB 0.921 29.572 28.738 -0.146 0.000 1.108 332 Q HN 0.950 nan 8.270 nan 0.000 0.575 333 G N 0.367 108.964 108.800 -0.338 0.000 2.484 333 G HA2 0.071 4.029 3.960 -0.004 0.000 0.685 333 G HA3 0.071 4.029 3.960 -0.004 0.000 0.685 333 G C -1.019 173.777 174.900 -0.173 0.000 1.294 333 G CA -0.151 44.807 45.100 -0.237 0.000 0.879 333 G HN 0.310 nan 8.290 nan 0.000 0.646 334 Q N -1.184 118.542 119.800 -0.123 0.000 2.475 334 Q HA 0.126 4.463 4.340 -0.004 0.000 0.280 334 Q C 1.577 177.536 176.000 -0.067 0.000 1.234 334 Q CA 3.048 58.804 55.803 -0.077 0.000 0.873 334 Q CB -1.372 27.328 28.738 -0.064 0.000 1.256 334 Q HN 2.904 nan 8.270 nan 0.000 0.475 335 G N -0.625 108.133 108.800 -0.071 0.000 2.182 335 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.248 335 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.248 335 G C -0.294 174.605 174.900 -0.001 0.000 1.042 335 G CA 0.303 45.407 45.100 0.007 0.000 0.775 335 G HN 0.502 nan 8.290 nan 0.000 0.501 336 Q N -1.473 118.229 119.800 -0.162 0.000 2.365 336 Q HA 0.773 5.111 4.340 -0.004 0.000 0.269 336 Q C -0.938 174.884 176.000 -0.296 0.000 1.061 336 Q CA -0.594 55.149 55.803 -0.100 0.000 0.816 336 Q CB 1.435 30.116 28.738 -0.095 0.000 1.325 336 Q HN 0.371 nan 8.270 nan 0.000 0.446 337 W N 0.610 121.969 121.300 0.098 0.000 3.138 337 W HA 0.559 5.217 4.660 -0.004 0.000 0.331 337 W C -0.843 175.770 176.519 0.157 0.000 1.166 337 W CA -0.688 56.741 57.345 0.139 0.000 1.212 337 W CB 1.669 31.248 29.460 0.198 0.000 1.399 337 W HN 0.545 nan 8.180 nan 0.000 0.514 338 T N -0.106 114.648 114.554 0.334 0.000 2.856 338 T HA 0.799 5.147 4.350 -0.004 0.000 0.283 338 T C -1.228 173.630 174.700 0.264 0.000 1.008 338 T CA -0.715 61.502 62.100 0.196 0.000 0.997 338 T CB 1.580 70.498 68.868 0.084 0.000 0.992 338 T HN 0.448 nan 8.240 nan 0.000 0.454 339 Y N -0.135 120.259 120.300 0.155 0.000 2.534 339 Y HA 0.804 5.352 4.550 -0.004 0.000 0.345 339 Y C -1.433 174.539 175.900 0.121 0.000 1.031 339 Y CA -1.454 56.728 58.100 0.136 0.000 1.022 339 Y CB 1.598 40.135 38.460 0.128 0.000 1.292 339 Y HN 0.574 nan 8.280 nan 0.000 0.459 340 Q N 3.259 123.241 119.800 0.303 0.000 2.323 340 Q HA 0.656 4.994 4.340 -0.004 0.000 0.271 340 Q C -1.467 174.690 176.000 0.263 0.000 1.048 340 Q CA -0.567 55.384 55.803 0.247 0.000 0.792 340 Q CB 3.088 31.951 28.738 0.208 0.000 1.280 340 Q HN 0.788 nan 8.270 nan 0.000 0.441 341 I N 3.671 124.368 120.570 0.212 0.000 2.378 341 I HA 0.580 4.748 4.170 -0.004 0.000 0.291 341 I C -0.935 175.175 176.117 -0.012 0.000 0.992 341 I CA -0.982 60.308 61.300 -0.017 0.000 1.154 341 I CB 0.534 38.557 38.000 0.039 0.000 1.315 341 I HN 0.648 nan 8.210 nan 0.000 0.448 342 Y N 3.032 123.239 120.300 -0.154 0.000 2.705 342 Y HA 0.506 5.054 4.550 -0.004 0.000 0.332 342 Y C -0.193 175.599 175.900 -0.180 0.000 1.221 342 Y CA -0.934 57.075 58.100 -0.152 0.000 1.059 342 Y CB 1.031 39.418 38.460 -0.121 0.000 1.298 342 Y HN 0.430 nan 8.280 nan 0.000 0.459 343 Q N -0.095 119.768 119.800 0.104 0.000 2.532 343 Q HA 0.261 4.598 4.340 -0.004 0.000 0.247 343 Q C -0.711 175.371 176.000 0.137 0.000 0.872 343 Q CA 0.188 56.002 55.803 0.019 0.000 0.963 343 Q CB 1.182 29.903 28.738 -0.029 0.000 1.159 343 Q HN 0.736 nan 8.270 nan 0.000 0.598 344 E N 2.535 122.821 120.200 0.144 0.000 2.158 344 E HA 0.238 4.586 4.350 -0.004 0.000 0.271 344 E C -2.551 174.017 176.600 -0.052 0.000 0.911 344 E CA -2.546 53.892 56.400 0.063 0.000 0.767 344 E CB 1.644 31.363 29.700 0.032 0.000 1.120 344 E HN -0.021 nan 8.360 nan 0.000 0.405 345 P HA -0.146 nan 4.420 nan 0.000 0.259 345 P C -0.332 176.681 177.300 -0.478 0.000 1.163 345 P CA 0.868 63.551 63.100 -0.695 0.000 0.760 345 P CB 0.063 31.437 31.700 -0.542 0.000 0.762 346 F N -0.356 119.340 119.950 -0.424 0.000 2.699 346 F HA -0.195 4.330 4.527 -0.004 0.000 0.343 346 F C 0.713 176.421 175.800 -0.154 0.000 0.633 346 F CA 0.775 58.629 58.000 -0.244 0.000 1.365 346 F CB -1.371 37.526 39.000 -0.171 0.000 1.795 346 F HN 0.301 nan 8.300 nan 0.000 0.304 347 K N 1.737 122.114 120.400 -0.039 0.000 2.499 347 K HA 0.332 4.650 4.320 -0.004 0.000 0.215 347 K C -0.360 176.266 176.600 0.043 0.000 1.041 347 K CA -0.282 56.013 56.287 0.014 0.000 1.031 347 K CB 0.521 33.038 32.500 0.028 0.000 1.479 347 K HN 0.019 nan 8.250 nan 0.000 0.518 348 N N 2.279 121.007 118.700 0.046 0.000 2.514 348 N HA 0.176 4.914 4.740 -0.004 0.000 0.277 348 N C 1.233 176.833 175.510 0.150 0.000 1.126 348 N CA -0.166 52.952 53.050 0.112 0.000 0.978 348 N CB 1.444 39.989 38.487 0.097 0.000 1.106 348 N HN 0.274 nan 8.380 nan 0.000 0.461 349 L N 0.967 122.304 121.223 0.190 0.000 2.168 349 L HA 0.162 4.500 4.340 -0.004 0.000 0.203 349 L C 0.864 177.972 176.870 0.398 0.000 1.078 349 L CA 0.838 55.849 54.840 0.283 0.000 0.780 349 L CB 0.139 42.255 42.059 0.095 0.000 0.939 349 L HN 0.453 nan 8.230 nan 0.000 0.451 350 K N -0.121 120.451 120.400 0.288 0.000 2.557 350 K HA 0.296 4.614 4.320 -0.004 0.000 0.257 350 K C -1.313 175.402 176.600 0.192 0.000 0.933 350 K CA -0.396 56.052 56.287 0.267 0.000 0.820 350 K CB 1.858 34.468 32.500 0.184 0.000 1.330 350 K HN -0.037 nan 8.250 nan 0.000 0.432 351 T N -0.043 114.566 114.554 0.091 0.000 2.863 351 T HA 0.860 5.208 4.350 -0.004 0.000 0.285 351 T C 0.062 174.595 174.700 -0.278 0.000 1.009 351 T CA -0.601 61.446 62.100 -0.089 0.000 0.989 351 T CB 1.860 70.700 68.868 -0.046 0.000 1.004 351 T HN 0.653 nan 8.240 nan 0.000 0.455 352 G N 0.919 109.225 108.800 -0.823 0.000 2.749 352 G HA2 0.697 4.655 3.960 -0.004 0.000 0.300 352 G HA3 0.697 4.655 3.960 -0.004 0.000 0.300 352 G C -1.905 172.605 174.900 -0.649 0.000 1.352 352 G CA -1.073 43.564 45.100 -0.773 0.000 0.789 352 G HN 0.835 nan 8.290 nan 0.000 0.509 353 K N -0.966 119.354 120.400 -0.133 0.000 2.523 353 K HA 0.527 4.844 4.320 -0.004 0.000 0.257 353 K C -2.259 174.554 176.600 0.355 0.000 0.932 353 K CA -0.787 55.574 56.287 0.123 0.000 0.812 353 K CB 2.600 35.140 32.500 0.067 0.000 1.326 353 K HN 0.521 nan 8.250 nan 0.000 0.433 354 Y N 1.879 122.351 120.300 0.286 0.000 2.376 354 Y HA 0.670 5.218 4.550 -0.004 0.000 0.340 354 Y C -1.202 174.847 175.900 0.248 0.000 0.965 354 Y CA -0.699 57.548 58.100 0.244 0.000 1.078 354 Y CB 1.689 40.271 38.460 0.203 0.000 1.193 354 Y HN 0.653 nan 8.280 nan 0.000 0.452 355 A N 6.679 129.210 122.820 -0.481 0.000 2.306 355 A HA 0.603 4.921 4.320 -0.004 0.000 0.330 355 A C -0.404 176.741 177.584 -0.731 0.000 1.146 355 A CA -1.010 50.801 52.037 -0.376 0.000 0.827 355 A CB 0.821 19.702 19.000 -0.199 0.000 1.178 355 A HN 0.818 nan 8.150 nan 0.000 0.490 356 R N 1.769 122.097 120.500 -0.286 0.000 2.679 356 R HA 0.168 4.505 4.340 -0.004 0.000 0.268 356 R C 0.052 176.267 176.300 -0.142 0.000 1.044 356 R CA 0.016 56.025 56.100 -0.152 0.000 1.105 356 R CB 0.262 30.590 30.300 0.047 0.000 0.989 356 R HN 0.893 nan 8.270 nan 0.000 0.447 357 M N 4.297 123.878 119.600 -0.031 0.000 2.180 357 M HA 0.280 4.757 4.480 -0.004 0.000 0.358 357 M C -0.284 176.029 176.300 0.022 0.000 1.233 357 M CA -0.326 54.981 55.300 0.012 0.000 1.114 357 M CB 0.985 33.637 32.600 0.086 0.000 1.594 357 M HN 0.289 nan 8.290 nan 0.000 0.467 358 R N 3.212 123.718 120.500 0.009 0.000 2.494 358 R HA 0.334 4.671 4.340 -0.004 0.000 0.291 358 R C 0.105 176.414 176.300 0.015 0.000 0.953 358 R CA 0.729 56.833 56.100 0.007 0.000 1.098 358 R CB -0.654 29.646 30.300 0.001 0.000 0.911 358 R HN 0.976 nan 8.270 nan 0.000 0.407 359 G N -0.293 108.508 108.800 0.001 0.000 2.556 359 G HA2 0.381 4.339 3.960 -0.004 0.000 0.294 359 G HA3 0.381 4.339 3.960 -0.004 0.000 0.294 359 G C 0.151 175.008 174.900 -0.072 0.000 1.516 359 G CA -0.182 44.909 45.100 -0.016 0.000 0.824 359 G HN 0.443 nan 8.290 nan 0.000 0.535 360 A N 0.416 123.125 122.820 -0.185 0.000 1.845 360 A HA 0.160 4.477 4.320 -0.004 0.000 0.215 360 A C 1.059 178.409 177.584 -0.389 0.000 1.195 360 A CA 1.402 53.211 52.037 -0.380 0.000 0.616 360 A CB -0.648 17.939 19.000 -0.689 0.000 0.832 360 A HN 0.745 nan 8.150 nan 0.000 0.443 361 H N -2.294 116.821 119.070 0.074 0.000 2.710 361 H HA 0.697 5.251 4.556 -0.003 0.000 0.361 361 H C -0.405 174.986 175.328 0.105 0.000 1.175 361 H CA 0.280 56.377 56.048 0.081 0.000 1.206 361 H CB 1.372 31.183 29.762 0.082 0.000 1.750 361 H HN 0.311 nan 8.280 nan 0.000 0.553 362 T N 0.785 115.480 114.554 0.235 0.000 2.676 362 T HA 0.291 4.638 4.350 -0.004 0.000 0.308 362 T C -1.811 172.989 174.700 0.166 0.000 1.740 362 T CA -0.921 61.290 62.100 0.184 0.000 0.982 362 T CB 1.382 70.335 68.868 0.142 0.000 1.724 362 T HN 0.995 nan 8.240 nan 0.000 0.497 363 N N 0.445 119.219 118.700 0.123 0.000 2.598 363 N HA 0.350 5.088 4.740 -0.004 0.000 0.263 363 N C 0.053 175.595 175.510 0.054 0.000 1.254 363 N CA -0.535 52.571 53.050 0.094 0.000 0.863 363 N CB 0.908 39.431 38.487 0.061 0.000 1.586 363 N HN 0.477 nan 8.380 nan 0.000 0.491 364 D N 0.469 120.942 120.400 0.122 0.000 2.149 364 D HA -0.129 4.509 4.640 -0.004 0.000 0.194 364 D C 1.611 177.905 176.300 -0.011 0.000 1.001 364 D CA 1.412 55.544 54.000 0.221 0.000 0.849 364 D CB -0.008 40.962 40.800 0.283 0.000 0.939 364 D HN 0.394 nan 8.370 nan 0.000 0.449 365 V N 1.022 120.751 119.914 -0.308 0.000 2.295 365 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 365 V C 2.352 178.140 176.094 -0.510 0.000 1.049 365 V CA 1.567 63.514 62.300 -0.589 0.000 1.024 365 V CB -0.333 30.722 31.823 -1.280 0.000 0.648 365 V HN 0.204 nan 8.190 nan 0.000 0.447 366 K N -0.460 119.689 120.400 -0.418 0.000 2.209 366 K HA -0.202 4.116 4.320 -0.004 0.000 0.204 366 K C 2.254 178.767 176.600 -0.146 0.000 1.048 366 K CA 1.356 57.536 56.287 -0.177 0.000 0.940 366 K CB -0.156 32.335 32.500 -0.016 0.000 0.729 366 K HN 0.548 nan 8.250 nan 0.000 0.451 367 Q N 0.392 120.105 119.800 -0.145 0.000 2.083 367 Q HA -0.111 4.226 4.340 -0.004 0.000 0.198 367 Q C 2.115 177.739 176.000 -0.627 0.000 0.969 367 Q CA 0.718 56.425 55.803 -0.161 0.000 0.838 367 Q CB -0.023 28.817 28.738 0.170 0.000 0.900 367 Q HN 0.143 nan 8.270 nan 0.000 0.436 368 L N 0.496 121.205 121.223 -0.857 0.000 1.994 368 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 368 L C 2.124 178.541 176.870 -0.754 0.000 1.071 368 L CA 2.050 56.259 54.840 -1.051 0.000 0.745 368 L CB -0.989 40.585 42.059 -0.808 0.000 0.892 368 L HN 0.123 nan 8.230 nan 0.000 0.431 369 T N -0.306 113.922 114.554 -0.543 0.000 2.699 369 T HA -0.238 4.110 4.350 -0.004 0.000 0.268 369 T C 1.679 176.123 174.700 -0.426 0.000 1.036 369 T CA 1.944 63.787 62.100 -0.429 0.000 1.147 369 T CB -0.302 68.475 68.868 -0.153 0.000 0.862 369 T HN 0.499 nan 8.240 nan 0.000 0.446 370 E N 0.758 120.731 120.200 -0.378 0.000 2.150 370 E HA -0.018 4.329 4.350 -0.004 0.000 0.193 370 E C 2.517 178.665 176.600 -0.753 0.000 0.985 370 E CA 0.801 56.972 56.400 -0.382 0.000 0.814 370 E CB -0.181 29.435 29.700 -0.141 0.000 0.752 370 E HN 0.508 nan 8.360 nan 0.000 0.466 371 A N 0.968 123.247 122.820 -0.902 0.000 1.873 371 A HA -0.126 4.192 4.320 -0.004 0.000 0.215 371 A C 2.511 179.646 177.584 -0.748 0.000 1.186 371 A CA 1.009 52.434 52.037 -1.021 0.000 0.616 371 A CB -0.700 17.833 19.000 -0.778 0.000 0.823 371 A HN 0.106 nan 8.150 nan 0.000 0.442 372 V N 0.642 120.105 119.914 -0.751 0.000 2.282 372 V HA -0.303 3.815 4.120 -0.004 0.000 0.249 372 V C 2.647 178.413 176.094 -0.548 0.000 1.057 372 V CA 2.174 63.956 62.300 -0.862 0.000 1.032 372 V CB -0.816 30.340 31.823 -1.111 0.000 0.645 372 V HN 0.609 nan 8.190 nan 0.000 0.447 373 Q N -0.236 119.298 119.800 -0.443 0.000 2.297 373 Q HA -0.148 4.190 4.340 -0.004 0.000 0.204 373 Q C 2.174 178.029 176.000 -0.240 0.000 0.962 373 Q CA 0.986 56.628 55.803 -0.269 0.000 0.879 373 Q CB -0.313 28.303 28.738 -0.203 0.000 0.947 373 Q HN 0.604 nan 8.270 nan 0.000 0.462 374 K N 1.223 121.415 120.400 -0.346 0.000 2.067 374 K HA -0.007 4.311 4.320 -0.004 0.000 0.203 374 K C 2.052 178.498 176.600 -0.255 0.000 1.048 374 K CA 0.410 56.523 56.287 -0.290 0.000 0.954 374 K CB 0.006 32.260 32.500 -0.409 0.000 0.737 374 K HN 0.129 nan 8.250 nan 0.000 0.444 375 I N 1.109 121.479 120.570 -0.334 0.000 2.142 375 I HA -0.276 3.892 4.170 -0.004 0.000 0.240 375 I C 2.305 178.359 176.117 -0.106 0.000 1.078 375 I CA 1.461 62.583 61.300 -0.297 0.000 1.343 375 I CB -0.478 37.349 38.000 -0.289 0.000 1.046 375 I HN 0.211 nan 8.210 nan 0.000 0.405 376 T N 0.177 114.724 114.554 -0.012 0.000 2.624 376 T HA -0.242 4.105 4.350 -0.004 0.000 0.268 376 T C 1.854 176.532 174.700 -0.037 0.000 1.041 376 T CA 2.394 64.516 62.100 0.037 0.000 1.159 376 T CB -0.390 68.494 68.868 0.028 0.000 0.863 376 T HN 0.395 nan 8.240 nan 0.000 0.434 377 T N 1.690 116.199 114.554 -0.075 0.000 2.821 377 T HA -0.056 4.292 4.350 -0.004 0.000 0.267 377 T C 1.929 176.559 174.700 -0.117 0.000 1.046 377 T CA 1.087 63.139 62.100 -0.081 0.000 1.139 377 T CB -0.209 68.613 68.868 -0.078 0.000 0.871 377 T HN 0.541 nan 8.240 nan 0.000 0.454 378 E N 0.895 121.009 120.200 -0.143 0.000 2.072 378 E HA -0.067 4.280 4.350 -0.004 0.000 0.191 378 E C 2.600 179.020 176.600 -0.301 0.000 0.985 378 E CA 1.077 57.357 56.400 -0.200 0.000 0.801 378 E CB -0.094 29.500 29.700 -0.177 0.000 0.750 378 E HN 0.318 nan 8.360 nan 0.000 0.452 379 S N 1.011 116.585 115.700 -0.210 0.000 2.359 379 S HA -0.147 4.321 4.470 -0.004 0.000 0.224 379 S C 2.049 176.542 174.600 -0.178 0.000 1.035 379 S CA 0.860 58.965 58.200 -0.158 0.000 1.018 379 S CB -0.211 63.058 63.200 0.116 0.000 0.876 379 S HN 0.207 nan 8.310 nan 0.000 0.448 380 I N 1.186 121.690 120.570 -0.109 0.000 2.264 380 I HA -0.163 4.005 4.170 -0.004 0.000 0.248 380 I C 2.070 178.094 176.117 -0.155 0.000 1.111 380 I CA 0.882 62.129 61.300 -0.088 0.000 1.382 380 I CB -0.366 37.604 38.000 -0.051 0.000 1.060 380 I HN 0.165 nan 8.210 nan 0.000 0.418 381 V N 0.871 120.656 119.914 -0.215 0.000 2.358 381 V HA -0.240 3.878 4.120 -0.004 0.000 0.246 381 V C 2.178 178.067 176.094 -0.343 0.000 1.047 381 V CA 1.758 63.919 62.300 -0.231 0.000 1.035 381 V CB -0.266 31.427 31.823 -0.217 0.000 0.658 381 V HN 0.320 nan 8.190 nan 0.000 0.452 382 I N -1.673 118.543 120.570 -0.589 0.000 2.400 382 I HA -0.125 4.042 4.170 -0.004 0.000 0.248 382 I C 2.000 177.581 176.117 -0.893 0.000 1.109 382 I CA 1.335 62.094 61.300 -0.901 0.000 1.425 382 I CB -0.177 36.871 38.000 -1.586 0.000 1.094 382 I HN 0.380 nan 8.210 nan 0.000 0.425 383 W N 0.187 121.312 121.300 -0.292 0.000 2.998 383 W HA 0.402 5.059 4.660 -0.004 0.000 0.336 383 W C 1.554 177.953 176.519 -0.199 0.000 1.112 383 W CA 0.563 57.681 57.345 -0.379 0.000 1.682 383 W CB -0.504 28.545 29.460 -0.686 0.000 1.065 383 W HN 0.320 nan 8.180 nan 0.000 0.570 384 G N 1.992 110.781 108.800 -0.018 0.000 2.162 384 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.260 384 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.260 384 G C 0.307 175.229 174.900 0.038 0.000 0.976 384 G CA 1.091 46.196 45.100 0.009 0.000 0.655 384 G HN 0.383 nan 8.290 nan 0.000 0.533 385 K N -1.248 119.188 120.400 0.059 0.000 2.466 385 K HA 0.759 5.077 4.320 -0.004 0.000 0.260 385 K C -0.843 175.778 176.600 0.035 0.000 1.011 385 K CA -0.753 55.564 56.287 0.049 0.000 0.871 385 K CB 1.156 33.690 32.500 0.057 0.000 1.404 385 K HN 0.035 nan 8.250 nan 0.000 0.450 386 T N 2.768 117.329 114.554 0.012 0.000 2.749 386 T HA 0.349 4.696 4.350 -0.004 0.000 0.287 386 T C -2.253 172.381 174.700 -0.111 0.000 0.970 386 T CA -1.296 60.798 62.100 -0.011 0.000 0.980 386 T CB 0.921 69.814 68.868 0.042 0.000 0.924 386 T HN 0.466 nan 8.240 nan 0.000 0.456 387 P HA 0.278 nan 4.420 nan 0.000 0.274 387 P C -0.512 176.424 177.300 -0.605 0.000 1.246 387 P CA -0.690 62.135 63.100 -0.457 0.000 0.795 387 P CB 1.065 32.411 31.700 -0.590 0.000 1.006 388 K N 0.766 120.861 120.400 -0.510 0.000 2.144 388 K HA 0.414 4.731 4.320 -0.004 0.000 0.270 388 K C -0.428 175.846 176.600 -0.542 0.000 1.005 388 K CA -0.243 55.825 56.287 -0.366 0.000 0.932 388 K CB 0.470 32.839 32.500 -0.219 0.000 1.021 388 K HN 0.365 nan 8.250 nan 0.000 0.462 389 F N 1.814 121.709 119.950 -0.092 0.000 2.444 389 F HA 0.270 4.795 4.527 -0.003 0.000 0.342 389 F C 0.320 176.126 175.800 0.011 0.000 1.121 389 F CA -0.969 56.985 58.000 -0.078 0.000 0.997 389 F CB 1.368 40.291 39.000 -0.128 0.000 1.130 389 F HN 0.027 nan 8.300 nan 0.000 0.454 390 K N 5.908 126.407 120.400 0.164 0.000 2.281 390 K HA 0.548 4.866 4.320 -0.004 0.000 0.272 390 K C -0.893 175.809 176.600 0.170 0.000 1.048 390 K CA -0.212 56.160 56.287 0.141 0.000 0.898 390 K CB 1.354 33.892 32.500 0.063 0.000 1.128 390 K HN 0.610 nan 8.250 nan 0.000 0.460 391 L N 4.232 125.591 121.223 0.226 0.000 2.354 391 L HA 0.457 4.794 4.340 -0.004 0.000 0.269 391 L C -1.933 175.073 176.870 0.228 0.000 1.005 391 L CA -2.112 52.805 54.840 0.129 0.000 0.819 391 L CB 2.495 44.477 42.059 -0.130 0.000 1.311 391 L HN 0.282 nan 8.230 nan 0.000 0.423 392 P HA 0.195 nan 4.420 nan 0.000 0.218 392 P C -0.690 176.800 177.300 0.316 0.000 1.793 392 P CA 0.369 63.636 63.100 0.279 0.000 0.941 392 P CB 0.204 32.031 31.700 0.212 0.000 1.919 393 I N -0.493 120.320 120.570 0.405 0.000 2.680 393 I HA 0.209 4.377 4.170 -0.004 0.000 0.291 393 I C -0.646 175.564 176.117 0.155 0.000 1.244 393 I CA -0.832 60.572 61.300 0.174 0.000 1.042 393 I CB 2.477 40.461 38.000 -0.027 0.000 1.277 393 I HN -0.169 nan 8.210 nan 0.000 0.423 394 Q N 5.837 125.515 119.800 -0.202 0.000 2.395 394 Q HA 0.106 4.444 4.340 -0.004 0.000 0.271 394 Q C 0.534 176.607 176.000 0.121 0.000 1.026 394 Q CA -0.050 55.514 55.803 -0.398 0.000 0.900 394 Q CB 0.979 29.497 28.738 -0.367 0.000 1.266 394 Q HN 0.587 nan 8.270 nan 0.000 0.430 395 K N 1.891 122.356 120.400 0.108 0.000 2.097 395 K HA -0.139 4.178 4.320 -0.004 0.000 0.205 395 K C 1.589 178.361 176.600 0.288 0.000 1.050 395 K CA 1.082 57.535 56.287 0.276 0.000 0.938 395 K CB 0.211 32.714 32.500 0.005 0.000 0.718 395 K HN 0.588 nan 8.250 nan 0.000 0.442 396 E N 0.058 120.330 120.200 0.120 0.000 2.106 396 E HA -0.115 4.233 4.350 -0.004 0.000 0.192 396 E C 1.795 178.465 176.600 0.117 0.000 0.984 396 E CA 1.179 57.636 56.400 0.096 0.000 0.806 396 E CB 0.120 29.829 29.700 0.015 0.000 0.750 396 E HN 0.247 nan 8.360 nan 0.000 0.458 397 T N 0.841 115.460 114.554 0.109 0.000 2.643 397 T HA -0.191 4.156 4.350 -0.004 0.000 0.264 397 T C 1.281 176.116 174.700 0.225 0.000 1.045 397 T CA 1.144 63.303 62.100 0.098 0.000 1.155 397 T CB -0.515 68.372 68.868 0.032 0.000 0.863 397 T HN 0.457 nan 8.240 nan 0.000 0.420 398 W N 2.276 123.671 121.300 0.158 0.000 2.325 398 W HA -0.183 4.475 4.660 -0.004 0.000 0.299 398 W C 2.065 178.870 176.519 0.476 0.000 1.215 398 W CA 1.692 59.202 57.345 0.274 0.000 1.244 398 W CB -0.213 29.412 29.460 0.276 0.000 1.140 398 W HN 0.438 nan 8.180 nan 0.000 0.523 399 E N -0.333 120.097 120.200 0.385 0.000 2.031 399 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 399 E C 2.079 178.555 176.600 -0.207 0.000 0.994 399 E CA 2.390 58.917 56.400 0.212 0.000 0.800 399 E CB -0.357 29.487 29.700 0.240 0.000 0.752 399 E HN 0.043 nan 8.360 nan 0.000 0.447 400 T N 1.181 115.690 114.554 -0.076 0.000 2.759 400 T HA -0.210 4.138 4.350 -0.004 0.000 0.269 400 T C 1.210 175.807 174.700 -0.172 0.000 1.042 400 T CA 1.379 63.400 62.100 -0.131 0.000 1.140 400 T CB -0.448 68.397 68.868 -0.038 0.000 0.864 400 T HN 0.448 nan 8.240 nan 0.000 0.455 401 W N 1.754 122.875 121.300 -0.299 0.000 2.381 401 W HA -0.132 4.524 4.660 -0.005 0.000 0.321 401 W C 2.349 178.635 176.519 -0.389 0.000 1.196 401 W CA 1.422 58.567 57.345 -0.333 0.000 1.304 401 W CB -0.613 28.644 29.460 -0.338 0.000 1.166 401 W HN 0.474 nan 8.180 nan 0.000 0.473 402 W N 2.810 123.676 121.300 -0.724 0.000 2.402 402 W HA -0.154 4.504 4.660 -0.003 0.000 0.286 402 W C 1.915 178.184 176.519 -0.416 0.000 1.221 402 W CA 2.324 59.242 57.345 -0.711 0.000 1.257 402 W CB -1.700 27.330 29.460 -0.717 0.000 1.120 402 W HN -0.032 nan 8.180 nan 0.000 0.551 403 T N -1.164 112.564 114.554 -1.376 0.000 2.904 403 T HA -0.145 4.203 4.350 -0.004 0.000 0.267 403 T C 1.471 175.815 174.700 -0.593 0.000 1.059 403 T CA 1.467 62.861 62.100 -1.177 0.000 1.137 403 T CB -0.301 67.916 68.868 -1.085 0.000 0.879 403 T HN 0.006 nan 8.240 nan 0.000 0.467 404 E N -0.034 119.868 120.200 -0.496 0.000 2.251 404 E HA 0.171 4.519 4.350 -0.004 0.000 0.194 404 E C 0.187 176.616 176.600 -0.286 0.000 0.964 404 E CA -0.171 56.036 56.400 -0.323 0.000 0.868 404 E CB -0.347 29.204 29.700 -0.247 0.000 0.828 404 E HN 0.575 nan 8.360 nan 0.000 0.481 405 Y N 2.966 122.867 120.300 -0.665 0.000 2.811 405 Y HA -0.184 4.363 4.550 -0.004 0.000 0.334 405 Y C 1.407 177.070 175.900 -0.395 0.000 1.247 405 Y CA -0.445 57.221 58.100 -0.722 0.000 1.526 405 Y CB 0.342 38.038 38.460 -1.273 0.000 1.284 405 Y HN 0.173 nan 8.280 nan 0.000 0.586 406 W N 4.458 125.369 121.300 -0.649 0.000 2.525 406 W HA -0.002 4.656 4.660 -0.004 0.000 0.259 406 W C -0.524 175.672 176.519 -0.539 0.000 1.253 406 W CA 0.214 57.258 57.345 -0.502 0.000 1.262 406 W CB -0.334 28.886 29.460 -0.400 0.000 1.122 406 W HN 0.532 nan 8.180 nan 0.000 0.607 407 Q N 0.492 119.222 119.800 -1.784 0.000 2.195 407 Q HA 0.571 4.908 4.340 -0.004 0.000 0.250 407 Q C -0.452 175.219 176.000 -0.547 0.000 0.988 407 Q CA -0.581 54.388 55.803 -1.390 0.000 0.911 407 Q CB 2.041 29.809 28.738 -1.617 0.000 1.258 407 Q HN -0.023 nan 8.270 nan 0.000 0.475 408 A N 0.863 123.489 122.820 -0.323 0.000 2.331 408 A HA 0.553 4.871 4.320 -0.004 0.000 0.283 408 A C -0.417 177.185 177.584 0.030 0.000 1.142 408 A CA 0.065 52.050 52.037 -0.086 0.000 0.812 408 A CB 1.080 20.038 19.000 -0.071 0.000 1.074 408 A HN 0.508 nan 8.150 nan 0.000 0.497 409 T N 1.431 116.079 114.554 0.156 0.000 2.982 409 T HA 0.536 4.883 4.350 -0.004 0.000 0.321 409 T C -2.183 172.757 174.700 0.401 0.000 1.229 409 T CA -0.181 62.080 62.100 0.268 0.000 1.044 409 T CB 0.740 69.801 68.868 0.321 0.000 1.184 409 T HN 0.886 nan 8.240 nan 0.000 0.477 410 W N 5.448 126.863 121.300 0.191 0.000 3.372 410 W HA 0.706 5.363 4.660 -0.004 0.000 0.315 410 W C -2.312 174.233 176.519 0.043 0.000 1.223 410 W CA -0.840 56.599 57.345 0.157 0.000 1.202 410 W CB 1.051 30.513 29.460 0.004 0.000 1.367 410 W HN 0.481 nan 8.180 nan 0.000 0.531 411 I N 5.506 125.567 120.570 -0.848 0.000 2.646 411 I HA 0.472 4.639 4.170 -0.004 0.000 0.299 411 I C -1.926 173.187 176.117 -1.673 0.000 1.036 411 I CA -3.030 57.578 61.300 -1.153 0.000 1.074 411 I CB 1.495 38.600 38.000 -1.491 0.000 1.258 411 I HN 0.206 nan 8.210 nan 0.000 0.430 412 P HA 0.138 nan 4.420 nan 0.000 0.286 412 P C -0.453 176.668 177.300 -0.298 0.000 1.293 412 P CA -0.614 61.978 63.100 -0.847 0.000 0.770 412 P CB 0.424 32.009 31.700 -0.192 0.000 1.206 413 E N 0.806 120.962 120.200 -0.074 0.000 2.608 413 E HA -0.009 4.339 4.350 -0.004 0.000 0.259 413 E C -0.951 175.721 176.600 0.120 0.000 0.951 413 E CA 0.315 56.715 56.400 -0.000 0.000 0.945 413 E CB 0.111 29.811 29.700 -0.001 0.000 0.916 413 E HN 0.340 nan 8.360 nan 0.000 0.477 414 W N 2.996 124.209 121.300 -0.144 0.000 3.248 414 W HA 0.472 5.130 4.660 -0.004 0.000 0.311 414 W C -1.518 174.954 176.519 -0.078 0.000 1.258 414 W CA -0.813 56.468 57.345 -0.107 0.000 1.191 414 W CB 0.443 29.781 29.460 -0.204 0.000 1.389 414 W HN 0.419 nan 8.180 nan 0.000 0.561 415 E N 1.681 121.899 120.200 0.030 0.000 2.312 415 E HA 0.410 4.758 4.350 -0.004 0.000 0.267 415 E C -1.466 175.244 176.600 0.183 0.000 0.894 415 E CA -1.124 55.207 56.400 -0.116 0.000 0.773 415 E CB 3.055 32.711 29.700 -0.073 0.000 1.241 415 E HN 0.255 nan 8.360 nan 0.000 0.432 416 F N 2.422 122.361 119.950 -0.018 0.000 2.456 416 F HA 0.309 4.834 4.527 -0.004 0.000 0.358 416 F C -0.734 175.126 175.800 0.100 0.000 1.095 416 F CA -0.482 57.610 58.000 0.153 0.000 1.216 416 F CB 0.798 39.860 39.000 0.105 0.000 1.125 416 F HN 0.131 nan 8.300 nan 0.000 0.549 417 V N 7.730 127.277 119.914 -0.611 0.000 2.483 417 V HA 0.304 4.421 4.120 -0.004 0.000 0.297 417 V C -0.619 174.940 176.094 -0.892 0.000 1.027 417 V CA -0.814 61.095 62.300 -0.653 0.000 0.855 417 V CB 1.294 32.999 31.823 -0.196 0.000 0.995 417 V HN 0.837 nan 8.190 nan 0.000 0.424 418 N N 4.701 122.863 118.700 -0.897 0.000 2.895 418 N HA 0.097 4.835 4.740 -0.004 0.000 0.277 418 N C -0.169 175.281 175.510 -0.101 0.000 1.185 418 N CA 0.278 53.100 53.050 -0.380 0.000 1.106 418 N CB 0.454 38.860 38.487 -0.136 0.000 1.422 418 N HN 0.828 nan 8.380 nan 0.000 0.521 419 T N 1.262 115.796 114.554 -0.035 0.000 3.060 419 T HA 0.447 4.795 4.350 -0.004 0.000 0.367 419 T C -2.715 172.019 174.700 0.057 0.000 1.229 419 T CA -1.909 60.199 62.100 0.013 0.000 1.104 419 T CB 1.061 69.936 68.868 0.012 0.000 1.083 419 T HN 0.094 nan 8.240 nan 0.000 0.524 420 P HA 0.169 nan 4.420 nan 0.000 0.267 420 P C -2.260 175.069 177.300 0.048 0.000 1.201 420 P CA -0.767 62.374 63.100 0.068 0.000 0.775 420 P CB -0.010 31.727 31.700 0.061 0.000 0.854 421 P HA 0.150 nan 4.420 nan 0.000 0.282 421 P C -0.685 176.664 177.300 0.082 0.000 1.262 421 P CA 0.119 63.254 63.100 0.057 0.000 0.773 421 P CB 0.642 32.363 31.700 0.034 0.000 0.879 422 L N 3.077 124.359 121.223 0.099 0.000 2.397 422 L HA 0.251 4.588 4.340 -0.004 0.000 0.271 422 L C 0.695 177.609 176.870 0.074 0.000 1.148 422 L CA -0.956 53.956 54.840 0.121 0.000 0.825 422 L CB 0.890 43.025 42.059 0.127 0.000 1.117 422 L HN 0.160 nan 8.230 nan 0.000 0.456 423 V N 3.394 123.364 119.914 0.093 0.000 2.583 423 V HA 0.323 4.441 4.120 -0.004 0.000 0.287 423 V C 0.197 176.241 176.094 -0.083 0.000 1.051 423 V CA -0.069 62.265 62.300 0.057 0.000 1.010 423 V CB 1.391 33.288 31.823 0.123 0.000 0.988 423 V HN 0.763 nan 8.190 nan 0.000 0.478 424 K N 3.459 123.728 120.400 -0.219 0.000 2.428 424 K HA 0.633 4.951 4.320 -0.004 0.000 0.279 424 K C -1.816 174.510 176.600 -0.456 0.000 1.041 424 K CA -0.901 55.172 56.287 -0.358 0.000 0.887 424 K CB 1.718 33.926 32.500 -0.486 0.000 1.535 424 K HN 0.484 nan 8.250 nan 0.000 0.417 425 L N 2.453 123.436 121.223 -0.400 0.000 2.265 425 L HA 0.325 4.663 4.340 -0.004 0.000 0.289 425 L C 0.011 176.683 176.870 -0.330 0.000 1.033 425 L CA -0.553 54.112 54.840 -0.292 0.000 0.814 425 L CB 0.843 42.818 42.059 -0.140 0.000 1.203 425 L HN 0.778 nan 8.230 nan 0.000 0.423 426 W N 2.343 123.631 121.300 -0.020 0.000 2.453 426 W HA -0.045 4.614 4.660 -0.001 0.000 0.289 426 W C 0.420 177.042 176.519 0.171 0.000 1.215 426 W CA 0.217 57.617 57.345 0.092 0.000 1.297 426 W CB 0.069 29.638 29.460 0.181 0.000 1.113 426 W HN 0.454 nan 8.180 nan 0.000 0.551 427 Y N -1.532 118.908 120.300 0.234 0.000 2.588 427 Y HA 0.691 5.242 4.550 0.002 0.000 0.343 427 Y C -0.911 175.056 175.900 0.113 0.000 1.065 427 Y CA -2.212 55.977 58.100 0.148 0.000 1.038 427 Y CB 1.030 39.571 38.460 0.134 0.000 1.297 427 Y HN -0.193 nan 8.280 nan 0.000 0.467 428 Q N 2.593 122.487 119.800 0.156 0.000 2.294 428 Q HA 0.492 4.830 4.340 -0.004 0.000 0.264 428 Q C -1.776 174.304 176.000 0.134 0.000 0.992 428 Q CA -0.432 55.413 55.803 0.070 0.000 0.747 428 Q CB 1.546 30.302 28.738 0.030 0.000 1.262 428 Q HN 0.863 nan 8.270 nan 0.000 0.452 429 L N 2.547 123.859 121.223 0.149 0.000 2.467 429 L HA 0.228 4.566 4.340 -0.004 0.000 0.270 429 L C 0.720 177.663 176.870 0.121 0.000 1.205 429 L CA -0.202 54.729 54.840 0.152 0.000 0.828 429 L CB 0.400 42.547 42.059 0.146 0.000 1.101 429 L HN 0.568 nan 8.230 nan 0.000 0.479 430 E N 1.904 122.198 120.200 0.157 0.000 2.342 430 E HA 0.135 4.483 4.350 -0.004 0.000 0.257 430 E C 0.269 176.955 176.600 0.144 0.000 1.150 430 E CA -0.455 56.014 56.400 0.116 0.000 0.926 430 E CB 1.228 30.978 29.700 0.083 0.000 1.074 430 E HN 0.438 nan 8.360 nan 0.000 0.449 431 K N 0.455 120.866 120.400 0.019 0.000 2.276 431 K HA 0.121 4.439 4.320 -0.004 0.000 0.198 431 K C 0.352 176.874 176.600 -0.130 0.000 1.052 431 K CA 0.529 56.819 56.287 0.006 0.000 0.984 431 K CB 0.532 33.014 32.500 -0.031 0.000 0.836 431 K HN 0.354 nan 8.250 nan 0.000 0.490 432 E N 0.647 120.642 120.200 -0.342 0.000 2.320 432 E HA 0.389 4.737 4.350 -0.004 0.000 0.264 432 E C -2.599 173.336 176.600 -1.108 0.000 0.923 432 E CA -2.557 53.486 56.400 -0.595 0.000 0.796 432 E CB 1.242 30.763 29.700 -0.298 0.000 1.262 432 E HN -0.207 nan 8.360 nan 0.000 0.428 433 P HA 0.140 nan 4.420 nan 0.000 0.270 433 P C -0.372 176.751 177.300 -0.295 0.000 1.223 433 P CA 0.216 62.897 63.100 -0.698 0.000 0.785 433 P CB 0.430 31.997 31.700 -0.223 0.000 0.923 434 I N 1.075 121.591 120.570 -0.090 0.000 2.312 434 I HA 0.167 4.335 4.170 -0.004 0.000 0.290 434 I C -0.037 176.071 176.117 -0.016 0.000 1.008 434 I CA -0.909 60.366 61.300 -0.042 0.000 1.226 434 I CB 1.159 39.163 38.000 0.006 0.000 1.371 434 I HN -0.036 nan 8.210 nan 0.000 0.468 435 V N 5.995 125.894 119.914 -0.024 0.000 2.637 435 V HA 0.293 4.411 4.120 -0.004 0.000 0.296 435 V C 1.251 177.348 176.094 0.006 0.000 1.046 435 V CA 0.965 63.261 62.300 -0.007 0.000 1.066 435 V CB 0.772 32.588 31.823 -0.013 0.000 0.968 435 V HN 1.144 nan 8.190 nan 0.000 0.483 436 G N 3.507 112.318 108.800 0.018 0.000 2.179 436 G HA2 -0.115 3.842 3.960 -0.004 0.000 0.260 436 G HA3 -0.115 3.842 3.960 -0.004 0.000 0.260 436 G C 0.324 175.243 174.900 0.031 0.000 0.977 436 G CA 0.237 45.350 45.100 0.023 0.000 0.641 436 G HN 1.445 nan 8.290 nan 0.000 0.533 437 A N -0.260 122.581 122.820 0.035 0.000 2.282 437 A HA 0.756 5.074 4.320 -0.004 0.000 0.319 437 A C 0.295 177.926 177.584 0.077 0.000 1.121 437 A CA 0.122 52.184 52.037 0.042 0.000 0.836 437 A CB 0.767 19.784 19.000 0.028 0.000 1.146 437 A HN 0.481 nan 8.150 nan 0.000 0.494 438 E N 0.072 120.340 120.200 0.112 0.000 2.354 438 E HA 0.321 4.669 4.350 -0.004 0.000 0.269 438 E C -0.747 176.007 176.600 0.258 0.000 1.036 438 E CA -0.007 56.522 56.400 0.215 0.000 0.876 438 E CB 0.588 30.519 29.700 0.384 0.000 1.009 438 E HN 0.551 nan 8.360 nan 0.000 0.416 439 T N 4.567 119.263 114.554 0.236 0.000 2.756 439 T HA 0.288 4.635 4.350 -0.004 0.000 0.290 439 T C -0.831 173.994 174.700 0.208 0.000 0.985 439 T CA -0.429 61.760 62.100 0.147 0.000 0.955 439 T CB -0.003 68.871 68.868 0.009 0.000 0.930 439 T HN 0.221 nan 8.240 nan 0.000 0.451 440 F N 3.623 123.473 119.950 -0.168 0.000 2.351 440 F HA 0.361 4.877 4.527 -0.019 0.000 0.362 440 F C -0.027 175.705 175.800 -0.113 0.000 1.131 440 F CA -1.908 56.019 58.000 -0.122 0.000 1.187 440 F CB -0.221 38.639 39.000 -0.234 0.000 1.434 440 F HN 0.526 nan 8.300 nan 0.000 0.553 441 Y N 2.228 122.572 120.300 0.074 0.000 2.465 441 Y HA 0.403 4.950 4.550 -0.006 0.000 0.331 441 Y C 0.510 176.454 175.900 0.073 0.000 1.102 441 Y CA -0.693 57.432 58.100 0.042 0.000 1.358 441 Y CB 0.462 38.922 38.460 -0.001 0.000 1.213 441 Y HN 0.340 nan 8.280 nan 0.000 0.525 442 V N 0.380 120.400 119.914 0.178 0.000 2.960 442 V HA 0.878 4.996 4.120 -0.004 0.000 0.315 442 V C -1.044 175.104 176.094 0.089 0.000 1.087 442 V CA -0.513 61.884 62.300 0.163 0.000 0.982 442 V CB 2.332 34.247 31.823 0.154 0.000 1.039 442 V HN 0.684 nan 8.190 nan 0.000 0.437 443 D N 0.098 120.546 120.400 0.080 0.000 2.710 443 D HA 0.771 5.409 4.640 -0.004 0.000 0.276 443 D C -0.469 175.856 176.300 0.041 0.000 1.267 443 D CA 0.612 54.632 54.000 0.033 0.000 0.772 443 D CB 1.975 42.769 40.800 -0.010 0.000 1.299 443 D HN 1.238 nan 8.370 nan 0.000 0.421 444 G N -0.886 107.931 108.800 0.028 0.000 2.682 444 G HA2 0.916 4.874 3.960 -0.004 0.000 0.290 444 G HA3 0.916 4.874 3.960 -0.004 0.000 0.290 444 G C -1.696 173.217 174.900 0.022 0.000 1.425 444 G CA -0.077 45.043 45.100 0.033 0.000 0.807 444 G HN 0.809 nan 8.290 nan 0.000 0.482 445 A N -1.478 121.356 122.820 0.023 0.000 2.597 445 A HA 1.039 5.357 4.320 -0.004 0.000 0.292 445 A C -0.733 176.862 177.584 0.018 0.000 1.057 445 A CA 0.231 52.280 52.037 0.020 0.000 0.674 445 A CB 1.185 20.197 19.000 0.020 0.000 1.278 445 A HN 2.547 nan 8.150 nan 0.000 0.416 446 A N 0.844 123.673 122.820 0.015 0.000 2.606 446 A HA 0.775 5.093 4.320 -0.004 0.000 0.293 446 A C -1.245 176.344 177.584 0.008 0.000 1.082 446 A CA -0.492 51.551 52.037 0.011 0.000 0.685 446 A CB 1.314 20.320 19.000 0.010 0.000 1.284 446 A HN 1.037 nan 8.150 nan 0.000 0.408 447 N N 1.015 119.719 118.700 0.006 0.000 2.609 447 N HA 0.115 4.853 4.740 -0.004 0.000 0.234 447 N C 0.787 176.298 175.510 0.002 0.000 1.001 447 N CA -0.501 52.551 53.050 0.004 0.000 0.926 447 N CB 0.637 39.126 38.487 0.004 0.000 1.130 447 N HN 0.714 nan 8.380 nan 0.000 0.510 448 R N 2.140 122.641 120.500 0.001 0.000 2.174 448 R HA -0.233 4.104 4.340 -0.004 0.000 0.253 448 R C 0.662 176.962 176.300 -0.000 0.000 1.165 448 R CA 1.641 57.740 56.100 -0.001 0.000 0.984 448 R CB -0.065 30.234 30.300 -0.003 0.000 0.873 448 R HN 0.535 nan 8.270 nan 0.000 0.456 449 E N 0.230 120.430 120.200 0.000 0.000 2.028 449 E HA -0.118 4.230 4.350 -0.004 0.000 0.191 449 E C 2.131 178.732 176.600 0.001 0.000 0.988 449 E CA 1.969 58.369 56.400 0.000 0.000 0.799 449 E CB -0.161 29.538 29.700 0.000 0.000 0.755 449 E HN 0.527 nan 8.360 nan 0.000 0.447 450 T N -2.637 111.917 114.554 0.001 0.000 3.044 450 T HA 0.185 4.533 4.350 -0.004 0.000 0.250 450 T C 0.576 175.278 174.700 0.003 0.000 1.081 450 T CA 0.140 62.241 62.100 0.002 0.000 1.040 450 T CB 0.127 68.996 68.868 0.002 0.000 0.962 450 T HN -0.075 nan 8.240 nan 0.000 0.506 451 K N 0.079 120.481 120.400 0.003 0.000 3.341 451 K HA -0.087 4.230 4.320 -0.004 0.000 0.305 451 K C -0.439 176.165 176.600 0.007 0.000 1.270 451 K CA 0.461 56.751 56.287 0.005 0.000 0.897 451 K CB -2.521 29.982 32.500 0.005 0.000 1.264 451 K HN 0.569 nan 8.250 nan 0.000 0.468 452 L N 0.010 121.236 121.223 0.006 0.000 2.292 452 L HA 0.615 4.953 4.340 -0.004 0.000 0.284 452 L C 1.029 177.904 176.870 0.008 0.000 1.065 452 L CA -0.025 54.819 54.840 0.007 0.000 0.806 452 L CB 1.547 43.609 42.059 0.004 0.000 1.175 452 L HN 0.264 nan 8.230 nan 0.000 0.431 453 G N 2.578 111.384 108.800 0.010 0.000 2.687 453 G HA2 0.645 4.602 3.960 -0.004 0.000 0.291 453 G HA3 0.645 4.602 3.960 -0.004 0.000 0.291 453 G C -1.669 173.238 174.900 0.012 0.000 1.420 453 G CA -0.621 44.486 45.100 0.012 0.000 0.796 453 G HN 0.462 nan 8.290 nan 0.000 0.485 454 K N -1.050 119.357 120.400 0.012 0.000 2.400 454 K HA 0.805 5.122 4.320 -0.004 0.000 0.246 454 K C -1.025 175.586 176.600 0.018 0.000 0.995 454 K CA -0.853 55.439 56.287 0.008 0.000 0.840 454 K CB 2.796 35.293 32.500 -0.005 0.000 1.293 454 K HN 0.781 nan 8.250 nan 0.000 0.445 455 A N 0.733 123.564 122.820 0.019 0.000 2.402 455 A HA 0.767 5.085 4.320 -0.004 0.000 0.291 455 A C -0.704 176.896 177.584 0.027 0.000 1.051 455 A CA -0.418 51.644 52.037 0.040 0.000 0.716 455 A CB 1.477 20.516 19.000 0.065 0.000 1.223 455 A HN 0.759 nan 8.150 nan 0.000 0.425 456 G N 0.278 109.099 108.800 0.035 0.000 2.921 456 G HA2 0.840 4.798 3.960 -0.004 0.000 0.291 456 G HA3 0.840 4.798 3.960 -0.004 0.000 0.291 456 G C -1.292 173.679 174.900 0.118 0.000 1.370 456 G CA -0.248 44.846 45.100 -0.010 0.000 0.847 456 G HN 1.949 nan 8.290 nan 0.000 0.532 457 Y N -1.959 118.341 120.300 -0.001 0.000 2.620 457 Y HA 0.688 5.222 4.550 -0.026 0.000 0.331 457 Y C -1.043 174.811 175.900 -0.075 0.000 1.173 457 Y CA -1.615 56.483 58.100 -0.003 0.000 1.076 457 Y CB 0.914 39.404 38.460 0.049 0.000 1.336 457 Y HN 1.211 nan 8.280 nan 0.000 0.459 458 V N -0.070 119.980 119.914 0.228 0.000 2.962 458 V HA 1.016 5.133 4.120 -0.004 0.000 0.313 458 V C -0.595 175.533 176.094 0.058 0.000 1.099 458 V CA -0.112 62.232 62.300 0.074 0.000 0.971 458 V CB 1.430 33.241 31.823 -0.019 0.000 1.028 458 V HN 1.595 nan 8.190 nan 0.000 0.430 459 T N -0.316 114.208 114.554 -0.049 0.000 2.883 459 T HA 0.394 4.742 4.350 -0.004 0.000 0.296 459 T C 0.803 175.508 174.700 0.010 0.000 1.117 459 T CA -0.125 61.928 62.100 -0.078 0.000 1.006 459 T CB 1.815 70.442 68.868 -0.402 0.000 1.191 459 T HN 1.065 nan 8.240 nan 0.000 0.508 460 N N 1.028 119.780 118.700 0.086 0.000 2.443 460 N HA -0.117 4.621 4.740 -0.004 0.000 0.184 460 N C 0.890 176.421 175.510 0.035 0.000 1.037 460 N CA 0.726 53.823 53.050 0.079 0.000 0.896 460 N CB -0.221 38.340 38.487 0.122 0.000 0.959 460 N HN 0.637 nan 8.380 nan 0.000 0.442 461 K N -0.242 120.169 120.400 0.019 0.000 2.437 461 K HA 0.132 4.450 4.320 -0.004 0.000 0.198 461 K C 0.760 177.359 176.600 -0.002 0.000 1.024 461 K CA 0.417 56.714 56.287 0.016 0.000 1.148 461 K CB 0.250 32.769 32.500 0.032 0.000 0.860 461 K HN 0.425 nan 8.250 nan 0.000 0.515 462 G N 2.190 110.980 108.800 -0.017 0.000 2.320 462 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.242 462 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.242 462 G C 0.319 175.198 174.900 -0.035 0.000 1.033 462 G CA 0.176 45.261 45.100 -0.025 0.000 0.620 462 G HN 0.421 nan 8.290 nan 0.000 0.517 463 R N 1.347 121.829 120.500 -0.030 0.000 2.678 463 R HA 0.352 4.689 4.340 -0.004 0.000 0.264 463 R C -0.163 176.114 176.300 -0.038 0.000 0.995 463 R CA 0.996 57.086 56.100 -0.017 0.000 1.098 463 R CB 0.029 30.337 30.300 0.012 0.000 0.949 463 R HN 0.546 nan 8.270 nan 0.000 0.422 464 Q N 1.669 121.410 119.800 -0.098 0.000 2.578 464 Q HA 0.310 4.648 4.340 -0.004 0.000 0.284 464 Q C -1.696 174.007 176.000 -0.496 0.000 0.960 464 Q CA -0.950 54.680 55.803 -0.288 0.000 0.809 464 Q CB 2.672 31.296 28.738 -0.190 0.000 1.462 464 Q HN 0.631 nan 8.270 nan 0.000 0.392 465 K N 0.693 120.616 120.400 -0.795 0.000 2.580 465 K HA 0.487 4.804 4.320 -0.004 0.000 0.258 465 K C -2.079 174.248 176.600 -0.455 0.000 0.936 465 K CA -0.349 55.577 56.287 -0.602 0.000 0.852 465 K CB 1.737 33.839 32.500 -0.663 0.000 1.329 465 K HN 0.392 nan 8.250 nan 0.000 0.430 466 V N 2.788 122.558 119.914 -0.239 0.000 2.864 466 V HA 0.668 4.786 4.120 -0.004 0.000 0.314 466 V C -0.860 175.177 176.094 -0.094 0.000 1.073 466 V CA -0.839 61.376 62.300 -0.141 0.000 0.956 466 V CB 1.978 33.741 31.823 -0.101 0.000 1.023 466 V HN 0.555 nan 8.190 nan 0.000 0.435 467 V N 4.178 124.060 119.914 -0.053 0.000 2.668 467 V HA 0.441 4.559 4.120 -0.004 0.000 0.304 467 V C -2.548 173.538 176.094 -0.013 0.000 1.071 467 V CA -1.458 60.823 62.300 -0.031 0.000 0.894 467 V CB 2.552 34.364 31.823 -0.019 0.000 1.008 467 V HN 0.777 nan 8.190 nan 0.000 0.425 468 P HA 0.494 nan 4.420 nan 0.000 0.275 468 P C -1.311 175.992 177.300 0.006 0.000 1.228 468 P CA -0.176 62.922 63.100 -0.004 0.000 0.786 468 P CB 1.489 33.185 31.700 -0.007 0.000 0.927 469 L N 1.429 122.658 121.223 0.011 0.000 2.393 469 L HA 0.608 4.945 4.340 -0.004 0.000 0.260 469 L C 0.494 177.374 176.870 0.015 0.000 1.002 469 L CA -0.551 54.300 54.840 0.018 0.000 0.818 469 L CB 2.404 44.480 42.059 0.028 0.000 1.369 469 L HN 0.386 nan 8.230 nan 0.000 0.412 470 T N -2.364 112.200 114.554 0.017 0.000 2.908 470 T HA 0.453 4.801 4.350 -0.004 0.000 0.290 470 T C 0.059 174.768 174.700 0.016 0.000 1.034 470 T CA -0.762 61.346 62.100 0.014 0.000 1.010 470 T CB 1.500 70.375 68.868 0.011 0.000 1.068 470 T HN 0.618 nan 8.240 nan 0.000 0.481 471 N N -0.014 118.693 118.700 0.013 0.000 2.688 471 N HA -0.176 4.561 4.740 -0.004 0.000 0.258 471 N C -0.519 175.001 175.510 0.016 0.000 1.016 471 N CA 1.383 54.441 53.050 0.013 0.000 0.747 471 N CB -1.021 37.474 38.487 0.013 0.000 0.895 471 N HN 1.001 nan 8.380 nan 0.000 0.543 472 T N -1.254 113.309 114.554 0.016 0.000 2.831 472 T HA 0.802 5.150 4.350 -0.004 0.000 0.287 472 T C -0.234 174.473 174.700 0.011 0.000 1.070 472 T CA 0.200 62.311 62.100 0.019 0.000 1.010 472 T CB 1.374 70.259 68.868 0.027 0.000 1.264 472 T HN 0.401 nan 8.240 nan 0.000 0.532 473 T N -0.466 114.094 114.554 0.009 0.000 2.864 473 T HA 0.458 4.806 4.350 -0.004 0.000 0.289 473 T C 0.939 175.636 174.700 -0.006 0.000 1.082 473 T CA -0.781 61.315 62.100 -0.007 0.000 1.009 473 T CB 1.358 70.210 68.868 -0.027 0.000 1.234 473 T HN 0.490 nan 8.240 nan 0.000 0.526 474 N N 0.363 119.051 118.700 -0.020 0.000 2.058 474 N HA -0.139 4.599 4.740 -0.004 0.000 0.191 474 N C 1.905 177.406 175.510 -0.016 0.000 1.037 474 N CA 1.597 54.641 53.050 -0.011 0.000 0.848 474 N CB -0.258 38.219 38.487 -0.015 0.000 1.021 474 N HN 0.652 nan 8.380 nan 0.000 0.422 475 Q N 0.815 120.557 119.800 -0.095 0.000 2.152 475 Q HA -0.162 4.176 4.340 -0.004 0.000 0.206 475 Q C 1.952 177.972 176.000 0.034 0.000 0.985 475 Q CA 1.331 57.028 55.803 -0.176 0.000 0.863 475 Q CB -0.096 28.259 28.738 -0.638 0.000 0.904 475 Q HN 0.293 nan 8.270 nan 0.000 0.422 476 K N 0.084 120.499 120.400 0.026 0.000 2.057 476 K HA -0.117 4.201 4.320 -0.004 0.000 0.206 476 K C 2.128 178.785 176.600 0.096 0.000 1.050 476 K CA 1.675 58.011 56.287 0.081 0.000 0.935 476 K CB 0.036 32.566 32.500 0.051 0.000 0.715 476 K HN 0.308 nan 8.250 nan 0.000 0.439 477 T N -1.009 113.588 114.554 0.072 0.000 2.995 477 T HA -0.030 4.318 4.350 -0.004 0.000 0.269 477 T C 1.306 176.061 174.700 0.092 0.000 1.091 477 T CA 0.842 62.986 62.100 0.075 0.000 1.128 477 T CB -0.063 68.835 68.868 0.051 0.000 0.891 477 T HN 0.244 nan 8.240 nan 0.000 0.492 478 E N 1.042 121.307 120.200 0.108 0.000 2.170 478 E HA 0.155 4.503 4.350 -0.004 0.000 0.191 478 E C 2.174 178.848 176.600 0.122 0.000 0.981 478 E CA 0.364 56.833 56.400 0.115 0.000 0.830 478 E CB -0.143 29.636 29.700 0.132 0.000 0.775 478 E HN 0.487 nan 8.360 nan 0.000 0.470 479 L N 0.737 122.045 121.223 0.141 0.000 2.109 479 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 479 L C 2.648 179.595 176.870 0.128 0.000 1.086 479 L CA 0.999 55.904 54.840 0.107 0.000 0.760 479 L CB -0.245 41.879 42.059 0.107 0.000 0.910 479 L HN 0.075 nan 8.230 nan 0.000 0.437 480 Q N -0.299 119.587 119.800 0.143 0.000 2.124 480 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 480 Q C 2.354 178.463 176.000 0.181 0.000 0.977 480 Q CA 1.692 57.605 55.803 0.182 0.000 0.850 480 Q CB -0.120 28.702 28.738 0.141 0.000 0.901 480 Q HN 0.546 nan 8.270 nan 0.000 0.429 481 A N 0.324 123.231 122.820 0.146 0.000 1.898 481 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 481 A C 1.948 179.631 177.584 0.166 0.000 1.181 481 A CA 1.008 53.139 52.037 0.156 0.000 0.620 481 A CB -0.534 18.544 19.000 0.131 0.000 0.819 481 A HN 0.367 nan 8.150 nan 0.000 0.442 482 I N -1.754 118.895 120.570 0.132 0.000 2.179 482 I HA -0.253 3.914 4.170 -0.004 0.000 0.242 482 I C 2.480 178.672 176.117 0.126 0.000 1.088 482 I CA 1.601 62.956 61.300 0.092 0.000 1.357 482 I CB -0.433 37.597 38.000 0.050 0.000 1.051 482 I HN 0.510 nan 8.210 nan 0.000 0.409 483 Y N 1.910 122.213 120.300 0.004 0.000 2.114 483 Y HA -0.273 4.298 4.550 0.034 0.000 0.282 483 Y C 2.283 178.194 175.900 0.018 0.000 1.165 483 Y CA 1.544 59.640 58.100 -0.007 0.000 1.148 483 Y CB -0.762 37.702 38.460 0.007 0.000 0.972 483 Y HN 0.066 nan 8.280 nan 0.000 0.504 484 L N -0.461 120.770 121.223 0.014 0.000 2.046 484 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 484 L C 2.792 179.685 176.870 0.039 0.000 1.077 484 L CA 1.283 56.123 54.840 -0.000 0.000 0.747 484 L CB -1.043 41.136 42.059 0.200 0.000 0.896 484 L HN 0.267 nan 8.230 nan 0.000 0.432 485 A N 0.029 122.856 122.820 0.011 0.000 1.902 485 A HA -0.154 4.164 4.320 -0.004 0.000 0.217 485 A C 2.261 179.628 177.584 -0.361 0.000 1.181 485 A CA 1.409 53.339 52.037 -0.179 0.000 0.623 485 A CB -0.640 18.323 19.000 -0.063 0.000 0.818 485 A HN 0.358 nan 8.150 nan 0.000 0.443 486 L N -1.193 119.915 121.223 -0.192 0.000 2.093 486 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 486 L C 2.891 179.670 176.870 -0.152 0.000 1.085 486 L CA 1.528 56.261 54.840 -0.180 0.000 0.755 486 L CB -0.502 41.533 42.059 -0.039 0.000 0.904 486 L HN 0.518 nan 8.230 nan 0.000 0.435 487 Q N 0.048 119.774 119.800 -0.124 0.000 2.002 487 Q HA -0.218 4.120 4.340 -0.004 0.000 0.204 487 Q C 0.934 176.894 176.000 -0.068 0.000 0.988 487 Q CA 1.707 57.441 55.803 -0.116 0.000 0.843 487 Q CB 0.116 28.721 28.738 -0.222 0.000 0.908 487 Q HN 0.456 nan 8.270 nan 0.000 0.420 488 D N 0.339 120.725 120.400 -0.024 0.000 2.323 488 D HA 0.021 4.659 4.640 -0.004 0.000 0.239 488 D C -0.182 176.156 176.300 0.064 0.000 1.129 488 D CA 0.195 54.243 54.000 0.081 0.000 0.865 488 D CB 0.152 41.115 40.800 0.272 0.000 0.913 488 D HN 0.120 nan 8.370 nan 0.000 0.517 489 S N -1.147 114.458 115.700 -0.159 0.000 2.621 489 S HA 0.698 5.165 4.470 -0.004 0.000 0.302 489 S C 0.781 175.295 174.600 -0.144 0.000 1.093 489 S CA -0.922 57.113 58.200 -0.275 0.000 1.017 489 S CB 2.316 65.024 63.200 -0.820 0.000 1.077 489 S HN 0.064 nan 8.310 nan 0.000 0.517 490 G N 0.218 108.964 108.800 -0.090 0.000 2.447 490 G HA2 0.284 4.241 3.960 -0.004 0.000 0.269 490 G HA3 0.284 4.241 3.960 -0.004 0.000 0.269 490 G C 0.710 175.571 174.900 -0.066 0.000 1.455 490 G CA -0.632 44.439 45.100 -0.047 0.000 1.061 490 G HN 0.698 nan 8.290 nan 0.000 0.545 491 L N -0.571 120.631 121.223 -0.035 0.000 2.093 491 L HA 0.080 4.418 4.340 -0.004 0.000 0.208 491 L C 1.143 177.992 176.870 -0.036 0.000 1.085 491 L CA 1.104 55.927 54.840 -0.028 0.000 0.755 491 L CB -0.249 41.806 42.059 -0.007 0.000 0.904 491 L HN 0.470 nan 8.230 nan 0.000 0.435 492 E N -0.612 119.566 120.200 -0.036 0.000 2.191 492 E HA 0.516 4.864 4.350 -0.004 0.000 0.274 492 E C -1.156 175.403 176.600 -0.067 0.000 0.948 492 E CA -0.351 56.030 56.400 -0.033 0.000 0.802 492 E CB 3.137 32.832 29.700 -0.009 0.000 1.137 492 E HN -0.187 nan 8.360 nan 0.000 0.397 493 V N 2.831 122.701 119.914 -0.073 0.000 2.950 493 V HA 0.236 4.353 4.120 -0.004 0.000 0.295 493 V C -1.773 174.283 176.094 -0.063 0.000 1.297 493 V CA -0.804 61.419 62.300 -0.128 0.000 0.962 493 V CB 2.188 33.816 31.823 -0.326 0.000 1.081 493 V HN 0.655 nan 8.190 nan 0.000 0.432 494 N N 5.810 124.499 118.700 -0.019 0.000 2.479 494 N HA 0.615 5.353 4.740 -0.004 0.000 0.285 494 N C -0.907 174.557 175.510 -0.077 0.000 1.075 494 N CA -0.126 52.942 53.050 0.029 0.000 0.967 494 N CB 2.104 40.648 38.487 0.095 0.000 1.137 494 N HN 0.641 nan 8.380 nan 0.000 0.472 495 I N 2.338 122.817 120.570 -0.153 0.000 2.517 495 I HA 0.153 4.320 4.170 -0.004 0.000 0.280 495 I C -0.484 175.511 176.117 -0.204 0.000 1.061 495 I CA -0.735 60.472 61.300 -0.155 0.000 1.091 495 I CB 1.648 39.565 38.000 -0.138 0.000 1.205 495 I HN 0.011 nan 8.210 nan 0.000 0.459 496 V N 4.621 124.384 119.914 -0.250 0.000 2.530 496 V HA 0.409 4.527 4.120 -0.004 0.000 0.282 496 V C 0.454 176.483 176.094 -0.108 0.000 1.048 496 V CA 0.051 62.215 62.300 -0.227 0.000 0.997 496 V CB 1.282 32.894 31.823 -0.351 0.000 0.987 496 V HN 0.789 nan 8.190 nan 0.000 0.477 497 T N 1.279 115.775 114.554 -0.096 0.000 2.831 497 T HA 0.532 4.880 4.350 -0.004 0.000 0.287 497 T C -0.405 174.157 174.700 -0.230 0.000 1.070 497 T CA -0.041 62.011 62.100 -0.079 0.000 1.010 497 T CB 2.040 70.903 68.868 -0.008 0.000 1.264 497 T HN 0.852 nan 8.240 nan 0.000 0.532 498 D N -0.434 119.825 120.400 -0.234 0.000 2.562 498 D HA 0.235 4.873 4.640 -0.004 0.000 0.246 498 D C -0.111 176.092 176.300 -0.161 0.000 1.347 498 D CA -0.246 53.469 54.000 -0.474 0.000 0.800 498 D CB 0.034 40.600 40.800 -0.389 0.000 1.111 498 D HN 0.297 nan 8.370 nan 0.000 0.508 499 S N 0.423 116.155 115.700 0.054 0.000 2.422 499 S HA 0.155 4.623 4.470 -0.004 0.000 0.298 499 S C 1.037 175.853 174.600 0.360 0.000 1.118 499 S CA -0.430 57.893 58.200 0.205 0.000 1.083 499 S CB 1.038 64.345 63.200 0.178 0.000 0.971 499 S HN 0.159 nan 8.310 nan 0.000 0.478 500 Q N 3.585 123.635 119.800 0.416 0.000 2.172 500 Q HA -0.126 4.212 4.340 -0.004 0.000 0.200 500 Q C 1.182 177.273 176.000 0.152 0.000 0.964 500 Q CA 1.146 57.120 55.803 0.285 0.000 0.855 500 Q CB -0.257 28.616 28.738 0.224 0.000 0.918 500 Q HN 0.974 nan 8.270 nan 0.000 0.444 501 Y N 1.654 122.000 120.300 0.078 0.000 2.200 501 Y HA -0.157 4.390 4.550 -0.006 0.000 0.290 501 Y C 2.313 178.230 175.900 0.030 0.000 1.137 501 Y CA 1.356 59.481 58.100 0.042 0.000 1.163 501 Y CB -0.366 38.124 38.460 0.050 0.000 0.988 501 Y HN 0.059 nan 8.280 nan 0.000 0.518 502 A N -0.075 122.709 122.820 -0.059 0.000 1.930 502 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 502 A C 2.134 179.630 177.584 -0.147 0.000 1.175 502 A CA 1.565 53.503 52.037 -0.166 0.000 0.627 502 A CB -1.097 17.913 19.000 0.016 0.000 0.815 502 A HN 0.509 nan 8.150 nan 0.000 0.443 503 L N 0.027 121.221 121.223 -0.049 0.000 2.093 503 L HA -0.001 4.337 4.340 -0.004 0.000 0.208 503 L C 2.472 179.262 176.870 -0.134 0.000 1.085 503 L CA 1.920 56.726 54.840 -0.057 0.000 0.755 503 L CB -0.986 41.070 42.059 -0.005 0.000 0.904 503 L HN 0.340 nan 8.230 nan 0.000 0.435 504 G N -0.160 108.538 108.800 -0.170 0.000 2.459 504 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 504 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 504 G C 1.504 176.296 174.900 -0.179 0.000 1.183 504 G CA 0.980 45.960 45.100 -0.199 0.000 0.776 504 G HN 0.316 nan 8.290 nan 0.000 0.552 505 I N 1.177 121.592 120.570 -0.258 0.000 2.208 505 I HA -0.112 4.056 4.170 -0.004 0.000 0.245 505 I C 2.787 178.819 176.117 -0.140 0.000 1.097 505 I CA 0.995 62.135 61.300 -0.266 0.000 1.363 505 I CB -1.055 36.649 38.000 -0.493 0.000 1.051 505 I HN 0.206 nan 8.210 nan 0.000 0.413 506 I N 0.096 120.601 120.570 -0.108 0.000 2.500 506 I HA -0.207 3.961 4.170 -0.004 0.000 0.252 506 I C 2.149 178.310 176.117 0.074 0.000 1.142 506 I CA 0.754 62.057 61.300 0.005 0.000 1.451 506 I CB -0.381 37.612 38.000 -0.012 0.000 1.093 506 I HN 0.269 nan 8.210 nan 0.000 0.430 507 Q N 0.666 120.467 119.800 0.001 0.000 2.515 507 Q HA 0.021 4.359 4.340 -0.004 0.000 0.212 507 Q C 1.871 177.929 176.000 0.096 0.000 0.970 507 Q CA 0.675 56.483 55.803 0.007 0.000 0.941 507 Q CB 0.122 28.789 28.738 -0.119 0.000 0.998 507 Q HN 0.525 nan 8.270 nan 0.000 0.518 508 A N -0.058 122.854 122.820 0.154 0.000 2.220 508 A HA -0.006 4.312 4.320 -0.004 0.000 0.211 508 A C 0.525 178.340 177.584 0.386 0.000 1.176 508 A CA -0.064 52.174 52.037 0.335 0.000 0.834 508 A CB 0.444 19.613 19.000 0.280 0.000 0.868 508 A HN 0.311 nan 8.150 nan 0.000 0.488 509 Q N -1.025 118.949 119.800 0.291 0.000 2.478 509 Q HA -0.118 4.220 4.340 -0.004 0.000 0.286 509 Q C -2.287 173.884 176.000 0.284 0.000 1.299 509 Q CA 0.789 56.752 55.803 0.265 0.000 0.826 509 Q CB -1.771 27.107 28.738 0.234 0.000 1.199 509 Q HN 0.604 nan 8.270 nan 0.000 0.451 510 P HA 0.031 nan 4.420 nan 0.000 0.272 510 P C 0.192 177.690 177.300 0.330 0.000 1.230 510 P CA 0.490 63.752 63.100 0.270 0.000 0.788 510 P CB 0.643 32.469 31.700 0.211 0.000 0.949 511 D N -0.868 119.681 120.400 0.247 0.000 2.516 511 D HA 0.163 4.801 4.640 -0.004 0.000 0.241 511 D C -0.353 175.996 176.300 0.082 0.000 1.246 511 D CA 0.048 54.186 54.000 0.230 0.000 0.808 511 D CB 0.150 41.143 40.800 0.321 0.000 1.147 511 D HN 0.223 nan 8.370 nan 0.000 0.527 512 K N -0.231 120.227 120.400 0.097 0.000 2.535 512 K HA 0.562 4.880 4.320 -0.004 0.000 0.251 512 K C -1.559 175.104 176.600 0.104 0.000 0.942 512 K CA -0.528 55.792 56.287 0.056 0.000 0.798 512 K CB 2.637 35.154 32.500 0.028 0.000 1.267 512 K HN -0.051 nan 8.250 nan 0.000 0.434 513 S N 0.972 116.732 115.700 0.100 0.000 2.568 513 S HA 0.297 4.764 4.470 -0.004 0.000 0.302 513 S C -0.247 174.401 174.600 0.081 0.000 1.082 513 S CA -0.552 57.748 58.200 0.167 0.000 1.009 513 S CB 1.168 64.561 63.200 0.321 0.000 1.069 513 S HN 0.574 nan 8.310 nan 0.000 0.500 514 E N 1.339 121.574 120.200 0.058 0.000 2.359 514 E HA 0.189 4.536 4.350 -0.004 0.000 0.187 514 E C -0.409 176.210 176.600 0.032 0.000 1.081 514 E CA 0.048 56.462 56.400 0.024 0.000 0.929 514 E CB 0.431 30.132 29.700 0.002 0.000 1.086 514 E HN 0.352 nan 8.360 nan 0.000 0.462 515 S N -0.498 115.239 115.700 0.062 0.000 2.596 515 S HA 0.180 4.647 4.470 -0.004 0.000 0.318 515 S C 0.939 175.554 174.600 0.026 0.000 1.097 515 S CA -0.749 57.490 58.200 0.065 0.000 1.080 515 S CB 1.393 64.675 63.200 0.136 0.000 0.991 515 S HN 0.214 nan 8.310 nan 0.000 0.471 516 E N 3.419 123.621 120.200 0.003 0.000 2.070 516 E HA -0.204 4.144 4.350 -0.004 0.000 0.197 516 E C 1.579 178.133 176.600 -0.077 0.000 1.004 516 E CA 1.553 57.935 56.400 -0.031 0.000 0.805 516 E CB -0.154 29.535 29.700 -0.018 0.000 0.744 516 E HN 0.675 nan 8.360 nan 0.000 0.451 517 L N 0.700 121.887 121.223 -0.060 0.000 1.943 517 L HA -0.198 4.140 4.340 -0.004 0.000 0.215 517 L C 2.491 179.250 176.870 -0.186 0.000 1.074 517 L CA 1.732 56.500 54.840 -0.119 0.000 0.759 517 L CB -1.175 40.867 42.059 -0.027 0.000 0.888 517 L HN 0.167 nan 8.230 nan 0.000 0.433 518 V N 0.811 120.664 119.914 -0.103 0.000 2.250 518 V HA -0.436 3.682 4.120 -0.004 0.000 0.253 518 V C 2.517 178.512 176.094 -0.165 0.000 1.065 518 V CA 2.218 64.437 62.300 -0.135 0.000 1.039 518 V CB -1.051 30.714 31.823 -0.097 0.000 0.647 518 V HN 0.566 nan 8.190 nan 0.000 0.446 519 N N -0.209 118.418 118.700 -0.122 0.000 2.037 519 N HA -0.264 4.474 4.740 -0.004 0.000 0.196 519 N C 1.957 177.339 175.510 -0.212 0.000 1.034 519 N CA 2.092 55.063 53.050 -0.132 0.000 0.861 519 N CB -0.376 38.054 38.487 -0.095 0.000 1.039 519 N HN 0.637 nan 8.380 nan 0.000 0.427 520 Q N 0.401 120.020 119.800 -0.302 0.000 2.112 520 Q HA -0.116 4.222 4.340 -0.004 0.000 0.206 520 Q C 2.253 177.951 176.000 -0.504 0.000 0.987 520 Q CA 1.135 56.653 55.803 -0.476 0.000 0.858 520 Q CB -0.129 28.092 28.738 -0.862 0.000 0.905 520 Q HN 0.479 nan 8.270 nan 0.000 0.420 521 I N 0.201 120.491 120.570 -0.467 0.000 2.202 521 I HA -0.277 3.890 4.170 -0.004 0.000 0.242 521 I C 2.239 178.197 176.117 -0.264 0.000 1.091 521 I CA 0.957 62.081 61.300 -0.293 0.000 1.368 521 I CB -0.418 37.448 38.000 -0.222 0.000 1.058 521 I HN 0.200 nan 8.210 nan 0.000 0.410 522 I N 0.597 121.004 120.570 -0.271 0.000 2.087 522 I HA -0.344 3.824 4.170 -0.004 0.000 0.240 522 I C 2.775 178.733 176.117 -0.265 0.000 1.054 522 I CA 1.542 62.661 61.300 -0.302 0.000 1.311 522 I CB -0.530 37.372 38.000 -0.163 0.000 1.024 522 I HN 0.305 nan 8.210 nan 0.000 0.402 523 E N 0.520 120.606 120.200 -0.191 0.000 2.038 523 E HA -0.252 4.096 4.350 -0.004 0.000 0.195 523 E C 2.201 178.740 176.600 -0.102 0.000 1.000 523 E CA 1.399 57.716 56.400 -0.139 0.000 0.803 523 E CB -0.241 29.390 29.700 -0.115 0.000 0.750 523 E HN 0.438 nan 8.360 nan 0.000 0.448 524 Q N 0.150 119.899 119.800 -0.086 0.000 2.152 524 Q HA -0.157 4.181 4.340 -0.004 0.000 0.206 524 Q C 2.503 178.454 176.000 -0.082 0.000 0.985 524 Q CA 0.925 56.708 55.803 -0.034 0.000 0.863 524 Q CB -0.374 28.394 28.738 0.051 0.000 0.904 524 Q HN 0.362 nan 8.270 nan 0.000 0.422 525 L N -0.180 120.937 121.223 -0.178 0.000 2.027 525 L HA -0.140 4.198 4.340 -0.004 0.000 0.206 525 L C 2.318 179.146 176.870 -0.070 0.000 1.074 525 L CA 0.728 55.436 54.840 -0.221 0.000 0.745 525 L CB -0.394 41.294 42.059 -0.618 0.000 0.898 525 L HN 0.168 nan 8.230 nan 0.000 0.433 526 I N -0.309 120.237 120.570 -0.039 0.000 2.530 526 I HA -0.295 3.873 4.170 -0.004 0.000 0.257 526 I C 2.185 178.359 176.117 0.094 0.000 1.179 526 I CA 1.333 62.704 61.300 0.119 0.000 1.440 526 I CB -0.322 37.734 38.000 0.093 0.000 1.087 526 I HN 0.249 nan 8.210 nan 0.000 0.440 527 K N 0.377 120.796 120.400 0.032 0.000 2.361 527 K HA 0.052 4.370 4.320 -0.004 0.000 0.196 527 K C 0.506 177.121 176.600 0.025 0.000 1.039 527 K CA 0.246 56.551 56.287 0.030 0.000 1.001 527 K CB 0.299 32.804 32.500 0.009 0.000 0.795 527 K HN 0.106 nan 8.250 nan 0.000 0.495 528 K N 1.185 121.596 120.400 0.018 0.000 2.154 528 K HA 0.069 4.387 4.320 -0.004 0.000 0.264 528 K C 0.838 177.460 176.600 0.038 0.000 1.008 528 K CA 0.114 56.407 56.287 0.009 0.000 0.937 528 K CB 1.056 33.546 32.500 -0.016 0.000 1.002 528 K HN -0.059 nan 8.250 nan 0.000 0.469 529 E N 1.495 121.710 120.200 0.025 0.000 2.099 529 E HA 0.031 4.379 4.350 -0.004 0.000 0.191 529 E C -0.181 176.442 176.600 0.038 0.000 0.962 529 E CA 1.101 57.521 56.400 0.034 0.000 0.826 529 E CB 0.408 30.120 29.700 0.021 0.000 0.788 529 E HN 0.377 nan 8.360 nan 0.000 0.461 530 K N 0.525 120.940 120.400 0.026 0.000 2.443 530 K HA 0.537 4.855 4.320 -0.004 0.000 0.252 530 K C -1.234 175.385 176.600 0.031 0.000 0.933 530 K CA -0.498 55.810 56.287 0.034 0.000 0.792 530 K CB 3.195 35.708 32.500 0.022 0.000 1.185 530 K HN -0.235 nan 8.250 nan 0.000 0.425 531 V N 3.465 123.416 119.914 0.062 0.000 2.509 531 V HA 0.145 4.263 4.120 -0.004 0.000 0.289 531 V C -1.581 174.586 176.094 0.121 0.000 1.026 531 V CA -0.899 61.432 62.300 0.052 0.000 0.872 531 V CB 1.070 32.907 31.823 0.024 0.000 1.017 531 V HN 0.679 nan 8.190 nan 0.000 0.436 532 Y N 6.333 126.616 120.300 -0.028 0.000 2.434 532 Y HA 0.677 5.225 4.550 -0.004 0.000 0.341 532 Y C -0.602 175.284 175.900 -0.024 0.000 0.965 532 Y CA -1.469 56.620 58.100 -0.019 0.000 1.205 532 Y CB 1.541 39.987 38.460 -0.023 0.000 1.121 532 Y HN 0.597 nan 8.280 nan 0.000 0.507 533 L N 7.119 128.103 121.223 -0.399 0.000 2.287 533 L HA 0.736 5.073 4.340 -0.004 0.000 0.280 533 L C -0.143 176.423 176.870 -0.506 0.000 1.055 533 L CA -0.214 54.394 54.840 -0.386 0.000 0.863 533 L CB -0.326 41.642 42.059 -0.152 0.000 1.245 533 L HN 0.719 nan 8.230 nan 0.000 0.432 534 A N 4.175 126.642 122.820 -0.588 0.000 2.250 534 A HA 0.636 4.954 4.320 -0.004 0.000 0.283 534 A C -1.204 176.374 177.584 -0.010 0.000 1.206 534 A CA -0.327 51.508 52.037 -0.337 0.000 0.840 534 A CB 0.322 19.143 19.000 -0.297 0.000 1.220 534 A HN 0.853 nan 8.150 nan 0.000 0.505 535 W N -1.054 120.168 121.300 -0.129 0.000 3.372 535 W HA 0.492 5.150 4.660 -0.004 0.000 0.315 535 W C -1.430 175.071 176.519 -0.030 0.000 1.223 535 W CA -0.444 56.858 57.345 -0.072 0.000 1.202 535 W CB 1.492 30.913 29.460 -0.065 0.000 1.367 535 W HN 0.898 nan 8.180 nan 0.000 0.531 536 V N 2.261 121.692 119.914 -0.806 0.000 3.078 536 V HA 0.779 4.897 4.120 -0.004 0.000 0.311 536 V C -2.934 172.197 176.094 -1.605 0.000 1.138 536 V CA -2.941 58.876 62.300 -0.806 0.000 1.007 536 V CB 1.695 33.316 31.823 -0.337 0.000 1.045 536 V HN 0.432 nan 8.190 nan 0.000 0.432 537 P HA 0.517 nan 4.420 nan 0.000 0.279 537 P C -0.395 176.686 177.300 -0.365 0.000 1.239 537 P CA 0.100 62.849 63.100 -0.584 0.000 0.789 537 P CB 0.999 32.638 31.700 -0.101 0.000 0.933 538 A N 2.727 125.392 122.820 -0.259 0.000 2.351 538 A HA 0.239 4.557 4.320 -0.004 0.000 0.257 538 A C 0.175 177.719 177.584 -0.068 0.000 1.087 538 A CA -0.098 51.818 52.037 -0.202 0.000 0.798 538 A CB -0.689 18.227 19.000 -0.139 0.000 1.033 538 A HN 0.741 nan 8.150 nan 0.000 0.488 539 H N 0.522 119.551 119.070 -0.068 0.000 2.592 539 H HA -0.096 4.458 4.556 -0.003 0.000 0.323 539 H C -0.053 175.253 175.328 -0.037 0.000 1.117 539 H CA 1.271 57.292 56.048 -0.044 0.000 1.120 539 H CB -0.605 29.140 29.762 -0.029 0.000 1.561 539 H HN 0.682 nan 8.280 nan 0.000 0.409 540 K N -0.500 119.917 120.400 0.028 0.000 2.562 540 K HA 0.200 4.518 4.320 -0.004 0.000 0.201 540 K C 1.336 177.937 176.600 0.002 0.000 1.131 540 K CA 0.455 56.753 56.287 0.018 0.000 1.059 540 K CB 1.043 33.543 32.500 -0.000 0.000 0.913 540 K HN 0.542 nan 8.250 nan 0.000 0.563 541 G N 2.241 111.037 108.800 -0.006 0.000 2.147 541 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.244 541 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.244 541 G C 0.123 175.002 174.900 -0.036 0.000 1.005 541 G CA -0.017 45.072 45.100 -0.018 0.000 0.713 541 G HN 0.279 nan 8.290 nan 0.000 0.515 542 I N 1.500 122.040 120.570 -0.049 0.000 2.441 542 I HA 0.415 4.583 4.170 -0.004 0.000 0.287 542 I C 1.585 177.647 176.117 -0.092 0.000 1.049 542 I CA 0.079 61.352 61.300 -0.045 0.000 1.381 542 I CB 0.926 38.911 38.000 -0.025 0.000 1.409 542 I HN 0.186 nan 8.210 nan 0.000 0.523 543 G N 3.508 112.241 108.800 -0.112 0.000 2.630 543 G HA2 0.322 4.280 3.960 -0.004 0.000 0.236 543 G HA3 0.322 4.280 3.960 -0.004 0.000 0.236 543 G C 1.050 175.698 174.900 -0.419 0.000 1.248 543 G CA 0.150 45.126 45.100 -0.206 0.000 0.844 543 G HN 1.149 nan 8.290 nan 0.000 0.588 544 G N 0.167 108.694 108.800 -0.456 0.000 2.205 544 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.269 544 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.269 544 G C 1.133 175.788 174.900 -0.408 0.000 0.977 544 G CA 1.074 45.759 45.100 -0.692 0.000 0.652 544 G HN 0.918 nan 8.290 nan 0.000 0.539 545 N N -0.719 117.855 118.700 -0.209 0.000 2.510 545 N HA 0.006 4.744 4.740 -0.004 0.000 0.186 545 N C 1.682 177.114 175.510 -0.130 0.000 1.051 545 N CA 0.613 53.617 53.050 -0.078 0.000 0.877 545 N CB 0.199 38.646 38.487 -0.067 0.000 1.183 545 N HN 0.270 nan 8.380 nan 0.000 0.443 546 E N 1.318 121.433 120.200 -0.142 0.000 2.046 546 E HA -0.106 4.242 4.350 -0.004 0.000 0.190 546 E C 1.982 178.522 176.600 -0.101 0.000 0.982 546 E CA 0.890 57.219 56.400 -0.118 0.000 0.800 546 E CB -0.154 29.496 29.700 -0.085 0.000 0.756 546 E HN 0.436 nan 8.360 nan 0.000 0.449 547 Q N 0.578 120.306 119.800 -0.120 0.000 1.985 547 Q HA -0.139 4.199 4.340 -0.004 0.000 0.207 547 Q C 2.374 178.325 176.000 -0.081 0.000 0.996 547 Q CA 1.268 57.008 55.803 -0.104 0.000 0.851 547 Q CB -1.264 27.392 28.738 -0.136 0.000 0.921 547 Q HN 0.209 nan 8.270 nan 0.000 0.418 548 V N 1.718 121.586 119.914 -0.078 0.000 2.720 548 V HA -0.237 3.880 4.120 -0.004 0.000 0.256 548 V C 1.838 177.903 176.094 -0.047 0.000 1.082 548 V CA 2.361 64.633 62.300 -0.046 0.000 1.101 548 V CB -0.457 31.368 31.823 0.003 0.000 0.693 548 V HN 0.395 nan 8.190 nan 0.000 0.479 549 D N -0.362 119.995 120.400 -0.071 0.000 2.123 549 D HA -0.202 4.435 4.640 -0.004 0.000 0.200 549 D C 2.130 178.409 176.300 -0.034 0.000 0.976 549 D CA 1.252 55.204 54.000 -0.081 0.000 0.831 549 D CB -0.144 40.550 40.800 -0.177 0.000 0.974 549 D HN 0.308 nan 8.370 nan 0.000 0.469 550 K N -0.096 120.286 120.400 -0.031 0.000 2.097 550 K HA 0.030 4.348 4.320 -0.004 0.000 0.206 550 K C 2.044 178.631 176.600 -0.020 0.000 1.049 550 K CA 0.819 57.099 56.287 -0.012 0.000 0.933 550 K CB -0.285 32.203 32.500 -0.020 0.000 0.717 550 K HN 0.230 nan 8.250 nan 0.000 0.442 551 L N -0.032 121.170 121.223 -0.035 0.000 2.156 551 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 551 L C 1.957 178.808 176.870 -0.032 0.000 1.095 551 L CA 1.092 55.907 54.840 -0.040 0.000 0.770 551 L CB -0.256 41.768 42.059 -0.058 0.000 0.914 551 L HN 0.134 nan 8.230 nan 0.000 0.439 552 V N -7.087 112.813 119.914 -0.023 0.000 3.565 552 V HA 0.115 4.232 4.120 -0.004 0.000 0.260 552 V C 2.118 178.211 176.094 -0.002 0.000 1.231 552 V CA 0.595 62.887 62.300 -0.013 0.000 1.100 552 V CB 0.687 32.506 31.823 -0.007 0.000 0.807 552 V HN 0.133 nan 8.190 nan 0.000 0.454 553 S N 0.639 116.341 115.700 0.004 0.000 2.395 553 S HA 0.604 5.072 4.470 -0.004 0.000 0.225 553 S C 0.859 175.466 174.600 0.011 0.000 1.027 553 S CA 1.166 59.377 58.200 0.019 0.000 0.965 553 S CB -0.012 63.215 63.200 0.045 0.000 0.812 553 S HN 1.266 nan 8.310 nan 0.000 0.482 554 A N 0.000 122.822 122.820 0.003 0.000 2.254 554 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 554 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 554 A CB 0.000 19.001 19.000 0.001 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486