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 2pc9_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRLEALGIHP KKRVFWNTVS PVLVEHTLLR GEGLLAHHGP LVVDTTPYTG DATA SEQUENCE RSPKDKFVVR EPEVEGEIWW GEVNQPFAPE AFEALYQRVV QYLSERDLYV DATA SEQUENCE QDLYAGADRR YRLAVRVVTE SPWHALFARN MFILPRRFXX XXXXXXFVPG DATA SEQUENCE FTVVHAPYFQ AVPERDGTRS EVFVGISFQR RLVLIVGTKY AGEIKKSIFT DATA SEQUENCE VMNYLMPKRG VFPMHASANV GKEGDVAVFF GLSGTGKTTL STDPERPLIG DATA SEQUENCE DDEHGWSEDG VFNFEGGCYA KVIRLSPEHE PLIYKASNQF EAILENVVVN DATA SEQUENCE PESRRVQWDD DSKTENTRSS YPIAHLENVV ESGVAGHPRA IFFLSADAYG DATA SEQUENCE VLPPIARLSP EEAMYYFLSG YTARXXXXXX XXTEPRATFS ACFGAPFLPM DATA SEQUENCE HPGVYARMLG EKIRKHAPRV YLVNTGWTGG PYGVGYRFPL PVTRALLKAA DATA SEQUENCE LSGALENVPY RRDPVFGFEV PLEAPGVPQE LLNPRETWAD KEAYDQQARK DATA SEQUENCE LARLFQENFQ KYASGVAKEV AEAGPRT 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.836 176.000 -0.273 0.000 1.003 2 Q CA 0.000 55.411 55.803 -0.654 0.000 1.022 2 Q CB 0.000 28.495 28.738 -0.405 0.000 1.108 3 R N 0.596 121.062 120.500 -0.057 0.000 2.750 3 R HA 0.741 5.080 4.340 -0.001 0.000 0.281 3 R C -0.148 176.281 176.300 0.216 0.000 0.972 3 R CA -0.545 55.623 56.100 0.114 0.000 0.912 3 R CB 0.894 31.225 30.300 0.052 0.000 1.187 3 R HN 0.334 nan 8.270 nan 0.000 0.464 4 L N 1.697 123.039 121.223 0.198 0.000 2.769 4 L HA 0.171 4.511 4.340 -0.001 0.000 0.240 4 L C 0.907 177.789 176.870 0.020 0.000 1.163 4 L CA -0.173 54.748 54.840 0.135 0.000 0.962 4 L CB 0.238 42.349 42.059 0.086 0.000 1.258 4 L HN 0.747 nan 8.230 nan 0.000 0.513 5 E N 1.046 121.259 120.200 0.021 0.000 2.204 5 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 5 E C 2.182 178.770 176.600 -0.020 0.000 0.989 5 E CA 1.147 57.521 56.400 -0.043 0.000 0.824 5 E CB -0.003 29.740 29.700 0.071 0.000 0.756 5 E HN 0.451 nan 8.360 nan 0.000 0.477 6 A N 1.584 124.421 122.820 0.030 0.000 2.019 6 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 6 A C 2.266 179.877 177.584 0.045 0.000 1.164 6 A CA 0.868 52.928 52.037 0.039 0.000 0.644 6 A CB -0.582 18.447 19.000 0.049 0.000 0.805 6 A HN 0.189 nan 8.150 nan 0.000 0.449 7 L N -1.759 119.489 121.223 0.043 0.000 2.492 7 L HA 0.175 4.515 4.340 -0.001 0.000 0.223 7 L C 1.670 178.585 176.870 0.075 0.000 1.132 7 L CA 0.598 55.497 54.840 0.098 0.000 0.850 7 L CB -0.149 41.955 42.059 0.075 0.000 0.966 7 L HN 0.586 nan 8.230 nan 0.000 0.454 8 G N 0.744 109.506 108.800 -0.064 0.000 2.144 8 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 8 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 8 G C 0.100 174.766 174.900 -0.389 0.000 0.988 8 G CA -0.409 44.595 45.100 -0.160 0.000 0.659 8 G HN 0.242 nan 8.290 nan 0.000 0.522 9 I N 1.976 122.309 120.570 -0.394 0.000 2.331 9 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 9 I C -0.070 175.735 176.117 -0.519 0.000 0.998 9 I CA -0.922 60.152 61.300 -0.377 0.000 1.267 9 I CB 1.045 38.926 38.000 -0.198 0.000 1.386 9 I HN 0.032 nan 8.210 nan 0.000 0.476 10 H N 6.089 125.140 119.070 -0.031 0.000 2.673 10 H HA 0.306 4.861 4.556 -0.001 0.000 0.293 10 H C -2.451 172.853 175.328 -0.039 0.000 1.065 10 H CA -2.407 53.626 56.048 -0.024 0.000 1.236 10 H CB 0.963 30.712 29.762 -0.021 0.000 1.389 10 H HN 0.219 nan 8.280 nan 0.000 0.481 11 P HA 0.010 nan 4.420 nan 0.000 0.266 11 P C 0.906 178.199 177.300 -0.011 0.000 1.215 11 P CA -0.176 62.915 63.100 -0.015 0.000 0.763 11 P CB 1.177 32.858 31.700 -0.033 0.000 0.806 12 K N 2.347 122.726 120.400 -0.035 0.000 2.308 12 K HA 0.123 4.443 4.320 -0.001 0.000 0.197 12 K C 0.941 177.508 176.600 -0.055 0.000 1.049 12 K CA 0.965 57.230 56.287 -0.036 0.000 0.991 12 K CB 0.326 32.805 32.500 -0.035 0.000 0.836 12 K HN 0.392 nan 8.250 nan 0.000 0.500 13 K N 0.906 121.257 120.400 -0.081 0.000 2.385 13 K HA 0.310 4.629 4.320 -0.001 0.000 0.274 13 K C 0.566 177.072 176.600 -0.157 0.000 0.981 13 K CA -0.540 55.687 56.287 -0.100 0.000 1.400 13 K CB 0.211 32.654 32.500 -0.096 0.000 2.019 13 K HN -0.102 nan 8.250 nan 0.000 0.855 14 R N 0.527 120.882 120.500 -0.241 0.000 2.528 14 R HA 0.409 4.748 4.340 -0.001 0.000 0.271 14 R C -0.497 175.434 176.300 -0.615 0.000 1.056 14 R CA -0.585 55.239 56.100 -0.460 0.000 1.117 14 R CB 0.657 30.565 30.300 -0.654 0.000 1.085 14 R HN 0.114 nan 8.270 nan 0.000 0.530 15 V N 3.224 122.741 119.914 -0.661 0.000 2.398 15 V HA 0.243 4.362 4.120 -0.001 0.000 0.282 15 V C -1.073 174.709 176.094 -0.521 0.000 1.014 15 V CA -0.718 61.270 62.300 -0.520 0.000 0.838 15 V CB 0.658 32.388 31.823 -0.155 0.000 1.018 15 V HN 0.536 nan 8.190 nan 0.000 0.432 16 F N 2.919 122.687 119.950 -0.304 0.000 2.404 16 F HA 0.423 4.949 4.527 -0.001 0.000 0.359 16 F C 0.098 175.788 175.800 -0.184 0.000 1.134 16 F CA -0.474 57.412 58.000 -0.190 0.000 1.160 16 F CB 0.370 39.204 39.000 -0.277 0.000 1.186 16 F HN 0.399 nan 8.300 nan 0.000 0.526 17 W N 3.901 125.248 121.300 0.077 0.000 2.338 17 W HA 0.318 4.977 4.660 -0.001 0.000 0.307 17 W C 0.529 177.073 176.519 0.042 0.000 1.167 17 W CA -0.513 56.855 57.345 0.038 0.000 1.208 17 W CB 0.530 29.987 29.460 -0.006 0.000 1.228 17 W HN 0.445 nan 8.180 nan 0.000 0.499 18 N N 1.524 120.351 118.700 0.212 0.000 2.707 18 N HA -0.182 4.557 4.740 -0.001 0.000 0.253 18 N C -0.309 175.269 175.510 0.112 0.000 0.998 18 N CA 1.243 54.371 53.050 0.129 0.000 0.751 18 N CB -1.528 37.035 38.487 0.126 0.000 0.920 18 N HN 0.333 nan 8.380 nan 0.000 0.539 19 T N -0.078 114.544 114.554 0.112 0.000 2.946 19 T HA 0.237 4.587 4.350 -0.001 0.000 0.311 19 T C 1.356 176.086 174.700 0.049 0.000 1.063 19 T CA -0.346 61.804 62.100 0.083 0.000 1.139 19 T CB 1.073 69.978 68.868 0.062 0.000 0.994 19 T HN 0.227 nan 8.240 nan 0.000 0.547 20 V N 1.531 121.472 119.914 0.045 0.000 3.003 20 V HA 0.251 4.371 4.120 -0.001 0.000 0.305 20 V C 1.379 177.502 176.094 0.048 0.000 1.078 20 V CA -0.457 61.874 62.300 0.051 0.000 1.083 20 V CB 0.789 32.651 31.823 0.065 0.000 1.039 20 V HN 0.885 nan 8.190 nan 0.000 0.481 21 S N 3.118 118.858 115.700 0.066 0.000 2.372 21 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 21 S C -0.427 174.257 174.600 0.139 0.000 1.044 21 S CA 2.459 60.697 58.200 0.064 0.000 1.050 21 S CB -1.536 61.701 63.200 0.062 0.000 0.901 21 S HN 0.873 nan 8.310 nan 0.000 0.447 22 P HA -0.039 nan 4.420 nan 0.000 0.215 22 P C 1.518 178.922 177.300 0.173 0.000 1.153 22 P CA 0.781 64.074 63.100 0.321 0.000 0.853 22 P CB -0.118 31.693 31.700 0.185 0.000 0.788 23 V N -0.756 119.202 119.914 0.073 0.000 2.427 23 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 23 V C 2.419 178.450 176.094 -0.104 0.000 1.051 23 V CA 1.481 63.771 62.300 -0.017 0.000 1.048 23 V CB -1.214 30.544 31.823 -0.108 0.000 0.666 23 V HN 0.073 nan 8.190 nan 0.000 0.456 24 L N -0.436 120.733 121.223 -0.090 0.000 2.046 24 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 24 L C 2.491 179.363 176.870 0.004 0.000 1.077 24 L CA 1.205 55.980 54.840 -0.108 0.000 0.747 24 L CB -0.665 41.351 42.059 -0.071 0.000 0.896 24 L HN 0.203 nan 8.230 nan 0.000 0.432 25 V N -0.189 119.762 119.914 0.060 0.000 2.261 25 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 25 V C 2.373 178.542 176.094 0.125 0.000 1.047 25 V CA 1.854 64.210 62.300 0.092 0.000 1.015 25 V CB -0.491 31.432 31.823 0.167 0.000 0.642 25 V HN 0.441 nan 8.190 nan 0.000 0.446 26 E N -0.811 119.484 120.200 0.158 0.000 2.070 26 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 26 E C 2.184 178.889 176.600 0.176 0.000 1.004 26 E CA 1.763 58.259 56.400 0.160 0.000 0.805 26 E CB -0.249 29.560 29.700 0.181 0.000 0.744 26 E HN 0.720 nan 8.360 nan 0.000 0.451 27 H N -0.521 118.547 119.070 -0.003 0.000 2.353 27 H HA -0.065 4.490 4.556 -0.001 0.000 0.300 27 H C 2.238 177.569 175.328 0.006 0.000 1.090 27 H CA 1.387 57.426 56.048 -0.016 0.000 1.327 27 H CB 0.113 29.833 29.762 -0.070 0.000 1.383 27 H HN 0.150 nan 8.280 nan 0.000 0.508 28 T N 1.297 115.934 114.554 0.138 0.000 2.788 28 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 28 T C 2.293 177.041 174.700 0.080 0.000 1.044 28 T CA 0.792 62.965 62.100 0.122 0.000 1.139 28 T CB -0.215 68.727 68.868 0.124 0.000 0.867 28 T HN 0.200 nan 8.240 nan 0.000 0.454 29 L N 0.182 121.442 121.223 0.063 0.000 2.072 29 L HA 0.024 4.364 4.340 -0.001 0.000 0.205 29 L C 2.406 179.296 176.870 0.033 0.000 1.079 29 L CA 0.596 55.459 54.840 0.039 0.000 0.752 29 L CB -0.511 41.574 42.059 0.044 0.000 0.906 29 L HN 0.204 nan 8.230 nan 0.000 0.436 30 L N 0.086 121.326 121.223 0.029 0.000 2.131 30 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 30 L C 2.331 179.208 176.870 0.012 0.000 1.092 30 L CA 1.684 56.527 54.840 0.005 0.000 0.759 30 L CB -0.409 41.627 42.059 -0.038 0.000 0.903 30 L HN 0.084 nan 8.230 nan 0.000 0.435 31 R N -0.509 120.011 120.500 0.033 0.000 2.320 31 R HA 0.241 4.580 4.340 -0.001 0.000 0.211 31 R C 1.013 177.346 176.300 0.056 0.000 0.931 31 R CA 0.546 56.673 56.100 0.045 0.000 1.071 31 R CB -0.226 30.118 30.300 0.073 0.000 1.025 31 R HN 0.472 nan 8.270 nan 0.000 0.495 32 G N 1.727 110.555 108.800 0.046 0.000 2.283 32 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.280 32 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.280 32 G C 0.279 175.217 174.900 0.064 0.000 1.029 32 G CA 0.527 45.652 45.100 0.042 0.000 0.840 32 G HN 0.489 nan 8.290 nan 0.000 0.505 33 E N -0.759 119.492 120.200 0.084 0.000 2.498 33 E HA 0.435 4.784 4.350 -0.001 0.000 0.203 33 E C 1.227 177.813 176.600 -0.024 0.000 1.013 33 E CA 0.384 56.861 56.400 0.127 0.000 0.927 33 E CB 0.697 30.569 29.700 0.287 0.000 1.012 33 E HN 0.748 nan 8.360 nan 0.000 0.482 34 G N 0.348 109.111 108.800 -0.061 0.000 2.559 34 G HA2 0.546 4.506 3.960 -0.001 0.000 0.291 34 G HA3 0.546 4.506 3.960 -0.001 0.000 0.291 34 G C -1.853 172.993 174.900 -0.090 0.000 1.424 34 G CA -0.784 44.223 45.100 -0.154 0.000 0.786 34 G HN -0.012 nan 8.290 nan 0.000 0.485 35 L N 0.422 121.581 121.223 -0.107 0.000 2.464 35 L HA 0.460 4.799 4.340 -0.001 0.000 0.266 35 L C -0.253 176.582 176.870 -0.058 0.000 0.965 35 L CA -0.796 54.005 54.840 -0.064 0.000 0.833 35 L CB 2.283 44.304 42.059 -0.063 0.000 1.296 35 L HN 0.354 nan 8.230 nan 0.000 0.405 36 L N 2.737 123.951 121.223 -0.016 0.000 2.455 36 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 36 L C 0.628 177.501 176.870 0.005 0.000 1.174 36 L CA 0.100 54.947 54.840 0.010 0.000 0.869 36 L CB 1.128 43.217 42.059 0.050 0.000 1.130 36 L HN 0.761 nan 8.230 nan 0.000 0.474 37 A N 2.669 125.495 122.820 0.009 0.000 2.263 37 A HA 0.336 4.656 4.320 -0.001 0.000 0.318 37 A C -0.593 177.036 177.584 0.076 0.000 1.111 37 A CA -0.615 51.436 52.037 0.022 0.000 0.901 37 A CB 0.369 19.360 19.000 -0.014 0.000 1.280 37 A HN 0.777 nan 8.150 nan 0.000 0.503 38 H N -0.791 118.274 119.070 -0.009 0.000 3.157 38 H HA 0.130 4.686 4.556 -0.001 0.000 0.299 38 H C 0.704 176.084 175.328 0.087 0.000 0.961 38 H CA 2.603 58.635 56.048 -0.026 0.000 1.428 38 H CB -0.520 29.178 29.762 -0.106 0.000 1.459 38 H HN 0.876 nan 8.280 nan 0.000 0.566 39 H N 2.059 120.861 119.070 -0.447 0.000 4.020 39 H HA -0.171 4.384 4.556 -0.001 0.000 0.136 39 H C 1.261 176.537 175.328 -0.086 0.000 0.717 39 H CA 0.445 56.305 56.048 -0.313 0.000 1.244 39 H CB -1.125 28.512 29.762 -0.207 0.000 0.713 39 H HN 0.997 nan 8.280 nan 0.000 0.558 40 G N -0.551 108.316 108.800 0.111 0.000 2.148 40 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.203 40 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.203 40 G C -2.548 172.442 174.900 0.149 0.000 0.993 40 G CA -0.111 45.100 45.100 0.185 0.000 0.661 40 G HN 0.345 nan 8.290 nan 0.000 0.518 41 P HA 0.457 nan 4.420 nan 0.000 0.271 41 P C -0.228 177.061 177.300 -0.018 0.000 1.218 41 P CA -0.274 62.846 63.100 0.033 0.000 0.780 41 P CB 1.300 33.039 31.700 0.065 0.000 0.901 42 L N 4.468 125.642 121.223 -0.081 0.000 2.280 42 L HA 0.350 4.690 4.340 -0.001 0.000 0.287 42 L C -0.896 175.853 176.870 -0.202 0.000 1.023 42 L CA -0.544 54.217 54.840 -0.133 0.000 0.819 42 L CB 1.168 43.127 42.059 -0.167 0.000 1.212 42 L HN 0.025 nan 8.230 nan 0.000 0.420 43 V N 6.093 125.885 119.914 -0.204 0.000 2.465 43 V HA 0.610 4.730 4.120 -0.001 0.000 0.279 43 V C 0.037 175.918 176.094 -0.356 0.000 1.045 43 V CA -0.179 61.972 62.300 -0.248 0.000 0.938 43 V CB 1.476 33.186 31.823 -0.188 0.000 0.986 43 V HN 0.687 nan 8.190 nan 0.000 0.467 44 V N 1.102 120.744 119.914 -0.453 0.000 3.102 44 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 44 V C -1.100 174.808 176.094 -0.310 0.000 1.135 44 V CA -0.789 61.170 62.300 -0.567 0.000 1.022 44 V CB 2.408 33.432 31.823 -1.331 0.000 1.056 44 V HN 0.741 nan 8.190 nan 0.000 0.436 45 D N 1.206 121.500 120.400 -0.177 0.000 2.502 45 D HA 0.489 5.128 4.640 -0.001 0.000 0.249 45 D C 0.366 176.716 176.300 0.083 0.000 1.092 45 D CA 0.362 54.342 54.000 -0.035 0.000 0.839 45 D CB 2.417 43.208 40.800 -0.016 0.000 1.264 45 D HN 1.019 nan 8.370 nan 0.000 0.511 46 T N -0.533 114.097 114.554 0.127 0.000 3.132 46 T HA 0.134 4.483 4.350 -0.001 0.000 0.274 46 T C 0.865 175.675 174.700 0.183 0.000 1.011 46 T CA -0.228 62.004 62.100 0.219 0.000 0.899 46 T CB -0.213 68.846 68.868 0.319 0.000 1.089 46 T HN 0.375 nan 8.240 nan 0.000 0.543 47 T N 1.239 115.855 114.554 0.102 0.000 2.855 47 T HA 0.262 4.612 4.350 -0.001 0.000 0.314 47 T C -1.325 173.402 174.700 0.045 0.000 1.077 47 T CA -0.884 61.243 62.100 0.045 0.000 1.095 47 T CB 0.448 69.319 68.868 0.006 0.000 0.987 47 T HN 0.042 nan 8.240 nan 0.000 0.546 48 P HA 0.156 nan 4.420 nan 0.000 0.255 48 P C -0.899 176.174 177.300 -0.379 0.000 1.301 48 P CA 0.021 62.981 63.100 -0.235 0.000 0.817 48 P CB -0.287 31.195 31.700 -0.363 0.000 1.259 49 Y N 0.805 121.131 120.300 0.043 0.000 2.587 49 Y HA 0.246 4.796 4.550 -0.001 0.000 0.328 49 Y C 1.449 177.382 175.900 0.054 0.000 0.980 49 Y CA -0.432 57.688 58.100 0.033 0.000 1.272 49 Y CB 0.884 39.376 38.460 0.054 0.000 1.094 49 Y HN -0.132 nan 8.280 nan 0.000 0.503 50 T N -1.212 113.392 114.554 0.082 0.000 3.223 50 T HA 0.626 4.975 4.350 -0.001 0.000 0.259 50 T C 0.546 175.063 174.700 -0.304 0.000 1.015 50 T CA 0.086 62.214 62.100 0.047 0.000 0.908 50 T CB -0.252 68.638 68.868 0.037 0.000 1.054 50 T HN 0.701 nan 8.240 nan 0.000 0.567 51 G N 0.260 108.655 108.800 -0.676 0.000 2.548 51 G HA2 0.529 4.489 3.960 -0.001 0.000 0.301 51 G HA3 0.529 4.489 3.960 -0.001 0.000 0.301 51 G C -1.451 172.962 174.900 -0.812 0.000 1.349 51 G CA -1.287 43.131 45.100 -1.136 0.000 0.792 51 G HN 0.274 nan 8.290 nan 0.000 0.481 52 R N -0.356 119.886 120.500 -0.429 0.000 2.641 52 R HA 0.496 4.836 4.340 -0.001 0.000 0.269 52 R C -0.246 176.029 176.300 -0.042 0.000 1.074 52 R CA -0.007 56.060 56.100 -0.055 0.000 1.133 52 R CB 1.253 31.622 30.300 0.116 0.000 1.029 52 R HN 0.312 nan 8.270 nan 0.000 0.488 53 S N 2.704 118.390 115.700 -0.023 0.000 2.269 53 S HA 0.266 4.736 4.470 -0.001 0.000 0.194 53 S C -1.927 172.630 174.600 -0.071 0.000 1.547 53 S CA -1.865 56.315 58.200 -0.033 0.000 1.186 53 S CB 0.832 64.003 63.200 -0.049 0.000 1.069 53 S HN 0.390 nan 8.310 nan 0.000 0.473 54 P HA -0.117 nan 4.420 nan 0.000 0.216 54 P C 0.823 178.005 177.300 -0.197 0.000 1.153 54 P CA 1.236 64.255 63.100 -0.134 0.000 0.858 54 P CB 0.135 31.760 31.700 -0.125 0.000 0.789 55 K N -0.740 119.571 120.400 -0.147 0.000 2.519 55 K HA -0.092 4.227 4.320 -0.001 0.000 0.196 55 K C 0.531 177.005 176.600 -0.209 0.000 1.041 55 K CA 0.892 57.083 56.287 -0.159 0.000 0.954 55 K CB -0.326 32.136 32.500 -0.063 0.000 0.774 55 K HN 0.279 nan 8.250 nan 0.000 0.480 56 D N 0.469 120.744 120.400 -0.208 0.000 2.462 56 D HA 0.008 4.647 4.640 -0.001 0.000 0.221 56 D C -0.310 175.779 176.300 -0.352 0.000 1.173 56 D CA 0.101 54.007 54.000 -0.156 0.000 0.831 56 D CB 0.537 41.314 40.800 -0.038 0.000 1.001 56 D HN 0.059 nan 8.370 nan 0.000 0.499 57 K N 0.912 120.987 120.400 -0.542 0.000 2.213 57 K HA 0.408 4.727 4.320 -0.001 0.000 0.270 57 K C -1.180 174.975 176.600 -0.741 0.000 1.002 57 K CA -0.274 55.714 56.287 -0.498 0.000 0.868 57 K CB 0.895 33.219 32.500 -0.294 0.000 1.093 57 K HN -0.293 nan 8.250 nan 0.000 0.454 58 F N 1.871 121.616 119.950 -0.340 0.000 2.620 58 F HA 0.497 5.024 4.527 -0.000 0.000 0.320 58 F C -0.634 175.128 175.800 -0.062 0.000 1.069 58 F CA -0.989 56.922 58.000 -0.149 0.000 0.953 58 F CB 2.127 41.021 39.000 -0.175 0.000 1.322 58 F HN 0.035 nan 8.300 nan 0.000 0.479 59 V N 2.314 122.431 119.914 0.337 0.000 2.488 59 V HA 0.268 4.388 4.120 -0.001 0.000 0.293 59 V C -0.635 175.709 176.094 0.418 0.000 1.027 59 V CA -1.043 61.419 62.300 0.269 0.000 0.862 59 V CB 1.495 33.429 31.823 0.185 0.000 1.008 59 V HN 0.554 nan 8.190 nan 0.000 0.428 60 V N 4.472 124.492 119.914 0.177 0.000 2.644 60 V HA 0.004 4.123 4.120 -0.001 0.000 0.305 60 V C 0.957 177.227 176.094 0.293 0.000 1.053 60 V CA 0.187 62.568 62.300 0.134 0.000 1.186 60 V CB -0.061 31.620 31.823 -0.237 0.000 0.895 60 V HN 0.875 nan 8.190 nan 0.000 0.490 61 R N 4.006 124.623 120.500 0.196 0.000 2.291 61 R HA 0.268 4.608 4.340 -0.001 0.000 0.333 61 R C -0.233 176.122 176.300 0.092 0.000 1.082 61 R CA 0.161 56.308 56.100 0.079 0.000 0.948 61 R CB 0.153 30.323 30.300 -0.217 0.000 1.009 61 R HN 0.824 nan 8.270 nan 0.000 0.460 62 E N 5.181 125.487 120.200 0.177 0.000 2.256 62 E HA 0.198 4.548 4.350 -0.001 0.000 0.268 62 E C -1.965 174.710 176.600 0.125 0.000 0.877 62 E CA -2.199 54.272 56.400 0.118 0.000 0.757 62 E CB 2.272 32.040 29.700 0.113 0.000 1.183 62 E HN 0.373 nan 8.360 nan 0.000 0.418 63 P HA -0.271 nan 4.420 nan 0.000 0.217 63 P C 0.845 178.199 177.300 0.090 0.000 1.148 63 P CA 1.322 64.467 63.100 0.076 0.000 0.834 63 P CB 0.288 32.017 31.700 0.049 0.000 0.783 64 E N -0.239 120.015 120.200 0.089 0.000 2.072 64 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 64 E C 1.776 178.437 176.600 0.102 0.000 0.985 64 E CA 1.604 58.058 56.400 0.090 0.000 0.801 64 E CB -1.179 28.573 29.700 0.087 0.000 0.750 64 E HN 0.326 nan 8.360 nan 0.000 0.452 65 V N -0.761 119.216 119.914 0.106 0.000 3.376 65 V HA 0.197 4.317 4.120 -0.001 0.000 0.313 65 V C 1.815 178.009 176.094 0.167 0.000 1.393 65 V CA 0.505 62.842 62.300 0.061 0.000 1.125 65 V CB 0.371 32.127 31.823 -0.110 0.000 1.037 65 V HN -0.025 nan 8.190 nan 0.000 0.440 66 E N 2.810 123.162 120.200 0.253 0.000 2.204 66 E HA -0.029 4.321 4.350 -0.001 0.000 0.195 66 E C 1.989 178.827 176.600 0.398 0.000 0.990 66 E CA 2.054 58.700 56.400 0.411 0.000 0.821 66 E CB -0.651 29.185 29.700 0.226 0.000 0.750 66 E HN 0.571 nan 8.360 nan 0.000 0.477 67 G N -0.416 108.519 108.800 0.225 0.000 2.603 67 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.214 67 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.214 67 G C 1.190 176.191 174.900 0.167 0.000 1.140 67 G CA 0.323 45.535 45.100 0.186 0.000 0.800 67 G HN 0.311 nan 8.290 nan 0.000 0.533 68 E N -0.475 119.794 120.200 0.114 0.000 2.526 68 E HA 0.182 4.532 4.350 -0.001 0.000 0.208 68 E C -0.091 176.478 176.600 -0.053 0.000 0.997 68 E CA -0.450 55.993 56.400 0.073 0.000 0.961 68 E CB 0.741 30.497 29.700 0.094 0.000 1.030 68 E HN 0.196 nan 8.360 nan 0.000 0.483 69 I N 1.207 121.629 120.570 -0.247 0.000 2.428 69 I HA 0.002 4.172 4.170 -0.001 0.000 0.289 69 I C 0.151 175.856 176.117 -0.688 0.000 1.019 69 I CA -0.451 60.443 61.300 -0.677 0.000 1.351 69 I CB 0.277 37.411 38.000 -1.444 0.000 1.412 69 I HN 0.204 nan 8.210 nan 0.000 0.513 70 W N 8.360 129.185 121.300 -0.792 0.000 1.438 70 W HA 0.217 4.877 4.660 0.000 0.000 0.455 70 W C -0.512 175.742 176.519 -0.441 0.000 0.656 70 W CA -1.848 55.031 57.345 -0.778 0.000 2.049 70 W CB -0.500 28.614 29.460 -0.577 0.000 1.683 70 W HN 0.394 nan 8.180 nan 0.000 0.228 71 W N 4.304 125.576 121.300 -0.046 0.000 2.295 71 W HA 0.328 4.988 4.660 0.000 0.000 0.335 71 W C 1.041 177.420 176.519 -0.234 0.000 1.351 71 W CA 1.291 58.573 57.345 -0.106 0.000 1.273 71 W CB 0.275 29.731 29.460 -0.005 0.000 1.214 71 W HN 0.532 nan 8.180 nan 0.000 0.563 72 G N 1.237 110.005 108.800 -0.053 0.000 2.452 72 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.224 72 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.224 72 G C 0.343 175.111 174.900 -0.221 0.000 1.208 72 G CA -0.076 44.907 45.100 -0.195 0.000 0.946 72 G HN 0.463 nan 8.290 nan 0.000 0.481 73 E N -0.077 119.951 120.200 -0.287 0.000 2.274 73 E HA 0.023 4.373 4.350 -0.001 0.000 0.194 73 E C 2.030 178.439 176.600 -0.319 0.000 0.996 73 E CA 1.448 57.703 56.400 -0.242 0.000 0.840 73 E CB 0.035 29.619 29.700 -0.194 0.000 0.772 73 E HN 0.187 nan 8.360 nan 0.000 0.491 74 V N 1.770 121.393 119.914 -0.485 0.000 2.300 74 V HA -0.101 4.019 4.120 -0.001 0.000 0.241 74 V C 0.843 176.720 176.094 -0.362 0.000 1.034 74 V CA 1.080 63.093 62.300 -0.477 0.000 1.021 74 V CB -0.355 31.034 31.823 -0.724 0.000 0.662 74 V HN 0.271 nan 8.190 nan 0.000 0.458 75 N N 1.985 120.462 118.700 -0.372 0.000 2.949 75 N HA 0.232 4.971 4.740 -0.001 0.000 0.243 75 N C -0.485 175.051 175.510 0.044 0.000 1.113 75 N CA -0.004 52.925 53.050 -0.200 0.000 0.980 75 N CB 0.664 38.955 38.487 -0.327 0.000 1.256 75 N HN 0.599 nan 8.380 nan 0.000 0.508 76 Q N 1.993 121.795 119.800 0.004 0.000 2.297 76 Q HA 0.187 4.527 4.340 -0.001 0.000 0.267 76 Q C -2.063 174.249 176.000 0.520 0.000 1.006 76 Q CA -1.315 54.582 55.803 0.156 0.000 0.896 76 Q CB 0.615 29.250 28.738 -0.171 0.000 1.186 76 Q HN 0.317 nan 8.270 nan 0.000 0.392 77 P HA 0.097 nan 4.420 nan 0.000 0.275 77 P C -1.222 176.343 177.300 0.441 0.000 1.227 77 P CA -0.010 63.290 63.100 0.334 0.000 0.781 77 P CB 0.539 32.079 31.700 -0.267 0.000 0.906 78 F N 1.988 122.051 119.950 0.187 0.000 2.539 78 F HA 0.518 5.045 4.527 -0.000 0.000 0.318 78 F C -0.280 175.540 175.800 0.033 0.000 1.135 78 F CA -0.826 57.225 58.000 0.084 0.000 0.915 78 F CB 1.772 40.840 39.000 0.112 0.000 1.176 78 F HN 0.401 nan 8.300 nan 0.000 0.440 79 A N 8.149 130.746 122.820 -0.372 0.000 2.548 79 A HA 0.268 4.587 4.320 -0.001 0.000 0.247 79 A C -1.666 175.887 177.584 -0.051 0.000 1.067 79 A CA -0.806 51.097 52.037 -0.223 0.000 0.757 79 A CB -0.367 18.455 19.000 -0.298 0.000 0.996 79 A HN 0.626 nan 8.150 nan 0.000 0.504 80 P HA -0.181 nan 4.420 nan 0.000 0.219 80 P C 0.627 178.011 177.300 0.140 0.000 1.146 80 P CA 1.387 64.566 63.100 0.131 0.000 0.808 80 P CB 0.298 32.041 31.700 0.072 0.000 0.779 81 E N 0.394 120.616 120.200 0.038 0.000 2.106 81 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 81 E C 2.301 178.912 176.600 0.018 0.000 0.984 81 E CA 1.476 57.887 56.400 0.018 0.000 0.806 81 E CB -1.048 28.637 29.700 -0.026 0.000 0.750 81 E HN 0.238 nan 8.360 nan 0.000 0.458 82 A N 0.044 122.842 122.820 -0.036 0.000 1.970 82 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 82 A C 1.957 179.676 177.584 0.226 0.000 1.170 82 A CA 0.630 52.640 52.037 -0.046 0.000 0.645 82 A CB -0.596 18.134 19.000 -0.450 0.000 0.816 82 A HN 0.281 nan 8.150 nan 0.000 0.447 83 F N 1.275 121.349 119.950 0.206 0.000 2.026 83 F HA -0.190 4.337 4.527 -0.001 0.000 0.296 83 F C 2.240 178.108 175.800 0.113 0.000 1.133 83 F CA 2.333 60.483 58.000 0.250 0.000 1.188 83 F CB -0.541 38.607 39.000 0.247 0.000 0.968 83 F HN 0.338 nan 8.300 nan 0.000 0.476 84 E N 0.612 120.872 120.200 0.100 0.000 2.171 84 E HA -0.199 4.151 4.350 -0.001 0.000 0.197 84 E C 1.993 178.588 176.600 -0.008 0.000 0.997 84 E CA 1.525 57.924 56.400 -0.002 0.000 0.810 84 E CB -0.617 29.122 29.700 0.066 0.000 0.738 84 E HN 0.415 nan 8.360 nan 0.000 0.467 85 A N -0.077 122.744 122.820 0.001 0.000 1.969 85 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 85 A C 2.104 179.655 177.584 -0.055 0.000 1.169 85 A CA 1.401 53.430 52.037 -0.013 0.000 0.635 85 A CB -0.475 18.523 19.000 -0.003 0.000 0.810 85 A HN 0.389 nan 8.150 nan 0.000 0.445 86 L N -2.477 118.677 121.223 -0.115 0.000 2.221 86 L HA 0.121 4.461 4.340 -0.001 0.000 0.202 86 L C 2.143 178.821 176.870 -0.320 0.000 1.074 86 L CA 1.504 56.214 54.840 -0.216 0.000 0.795 86 L CB -0.845 41.010 42.059 -0.338 0.000 0.960 86 L HN 0.440 nan 8.230 nan 0.000 0.458 87 Y N 0.419 120.414 120.300 -0.507 0.000 2.081 87 Y HA -0.344 4.206 4.550 -0.001 0.000 0.280 87 Y C 2.624 178.329 175.900 -0.325 0.000 1.163 87 Y CA 2.317 60.107 58.100 -0.516 0.000 1.135 87 Y CB -0.287 37.809 38.460 -0.605 0.000 0.970 87 Y HN 0.281 nan 8.280 nan 0.000 0.498 88 Q N 0.407 120.106 119.800 -0.168 0.000 2.077 88 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 88 Q C 2.389 178.277 176.000 -0.188 0.000 0.989 88 Q CA 2.099 57.804 55.803 -0.164 0.000 0.853 88 Q CB -0.537 28.180 28.738 -0.036 0.000 0.907 88 Q HN 0.560 nan 8.270 nan 0.000 0.418 89 R N -0.269 120.140 120.500 -0.151 0.000 2.127 89 R HA -0.108 4.232 4.340 -0.001 0.000 0.238 89 R C 2.366 178.559 176.300 -0.180 0.000 1.134 89 R CA 1.249 57.309 56.100 -0.066 0.000 0.975 89 R CB -0.271 30.059 30.300 0.050 0.000 0.865 89 R HN 0.092 nan 8.270 nan 0.000 0.447 90 V N 0.668 120.275 119.914 -0.512 0.000 2.255 90 V HA -0.193 3.926 4.120 -0.001 0.000 0.243 90 V C 2.361 178.257 176.094 -0.331 0.000 1.038 90 V CA 1.839 63.735 62.300 -0.672 0.000 1.008 90 V CB -0.487 30.862 31.823 -0.790 0.000 0.645 90 V HN 0.267 nan 8.190 nan 0.000 0.449 91 V N -1.746 117.900 119.914 -0.447 0.000 3.026 91 V HA -0.255 3.864 4.120 -0.001 0.000 0.265 91 V C 1.987 177.975 176.094 -0.176 0.000 1.121 91 V CA 1.802 63.891 62.300 -0.352 0.000 1.142 91 V CB -0.979 30.536 31.823 -0.513 0.000 0.730 91 V HN 0.576 nan 8.190 nan 0.000 0.503 92 Q N -0.975 118.761 119.800 -0.105 0.000 2.204 92 Q HA -0.016 4.323 4.340 -0.001 0.000 0.198 92 Q C 2.074 178.102 176.000 0.046 0.000 0.946 92 Q CA 1.464 57.260 55.803 -0.012 0.000 0.859 92 Q CB -0.182 28.568 28.738 0.019 0.000 0.946 92 Q HN 0.833 nan 8.270 nan 0.000 0.474 93 Y N 1.028 121.311 120.300 -0.028 0.000 2.163 93 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 93 Y C 1.682 177.587 175.900 0.008 0.000 1.136 93 Y CA 1.308 59.438 58.100 0.051 0.000 1.147 93 Y CB -0.151 38.433 38.460 0.206 0.000 0.987 93 Y HN -0.010 nan 8.280 nan 0.000 0.509 94 L N -0.561 120.627 121.223 -0.057 0.000 2.083 94 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 94 L C 2.417 179.186 176.870 -0.169 0.000 1.083 94 L CA 1.533 56.281 54.840 -0.153 0.000 0.752 94 L CB -0.754 41.264 42.059 -0.069 0.000 0.899 94 L HN 0.161 nan 8.230 nan 0.000 0.433 95 S N -0.330 115.296 115.700 -0.123 0.000 2.442 95 S HA -0.173 4.297 4.470 -0.001 0.000 0.236 95 S C 1.579 176.121 174.600 -0.097 0.000 1.007 95 S CA 1.079 59.225 58.200 -0.089 0.000 0.965 95 S CB -0.246 62.932 63.200 -0.036 0.000 0.773 95 S HN 0.493 nan 8.310 nan 0.000 0.504 96 E N 0.791 120.907 120.200 -0.139 0.000 2.502 96 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 96 E C 0.824 177.330 176.600 -0.156 0.000 1.062 96 E CA 0.181 56.500 56.400 -0.134 0.000 0.867 96 E CB 0.199 29.816 29.700 -0.138 0.000 0.888 96 E HN 0.519 nan 8.360 nan 0.000 0.510 97 R N -0.052 120.340 120.500 -0.181 0.000 2.817 97 R HA 0.326 4.666 4.340 -0.001 0.000 0.268 97 R C -1.150 175.090 176.300 -0.101 0.000 1.027 97 R CA -0.962 55.053 56.100 -0.141 0.000 0.928 97 R CB 0.607 30.794 30.300 -0.189 0.000 1.228 97 R HN -0.277 nan 8.270 nan 0.000 0.469 98 D N 1.235 121.610 120.400 -0.043 0.000 2.488 98 D HA 0.160 4.800 4.640 -0.001 0.000 0.238 98 D C -0.203 176.063 176.300 -0.057 0.000 1.138 98 D CA 0.535 54.505 54.000 -0.050 0.000 0.873 98 D CB 0.619 41.509 40.800 0.150 0.000 1.183 98 D HN 0.255 nan 8.370 nan 0.000 0.458 99 L N 2.097 123.189 121.223 -0.218 0.000 2.362 99 L HA 0.398 4.737 4.340 -0.001 0.000 0.271 99 L C -0.875 175.817 176.870 -0.297 0.000 1.002 99 L CA -1.034 53.711 54.840 -0.158 0.000 0.818 99 L CB 1.218 43.173 42.059 -0.174 0.000 1.298 99 L HN 0.268 nan 8.230 nan 0.000 0.420 100 Y N 1.500 121.815 120.300 0.025 0.000 2.341 100 Y HA 0.611 5.161 4.550 -0.001 0.000 0.338 100 Y C -0.084 175.713 175.900 -0.173 0.000 0.965 100 Y CA -0.841 57.262 58.100 0.006 0.000 1.108 100 Y CB 2.098 40.590 38.460 0.053 0.000 1.180 100 Y HN 0.127 nan 8.280 nan 0.000 0.458 101 V N 3.410 123.181 119.914 -0.238 0.000 2.769 101 V HA 0.550 4.669 4.120 -0.001 0.000 0.312 101 V C -0.755 175.199 176.094 -0.235 0.000 1.061 101 V CA -1.021 61.031 62.300 -0.414 0.000 0.931 101 V CB 2.072 33.208 31.823 -1.145 0.000 1.010 101 V HN 0.587 nan 8.190 nan 0.000 0.433 102 Q N 1.867 121.579 119.800 -0.147 0.000 2.269 102 Q HA 0.373 4.713 4.340 -0.001 0.000 0.263 102 Q C -1.799 174.129 176.000 -0.120 0.000 0.983 102 Q CA -0.537 55.221 55.803 -0.074 0.000 0.777 102 Q CB 2.623 31.355 28.738 -0.011 0.000 1.273 102 Q HN 0.743 nan 8.270 nan 0.000 0.440 103 D N 3.906 124.155 120.400 -0.252 0.000 2.347 103 D HA 0.453 5.093 4.640 -0.001 0.000 0.235 103 D C 0.070 176.075 176.300 -0.492 0.000 1.149 103 D CA 0.082 53.667 54.000 -0.692 0.000 0.850 103 D CB 1.081 40.960 40.800 -1.535 0.000 1.061 103 D HN 0.316 nan 8.370 nan 0.000 0.487 104 L N 1.433 122.533 121.223 -0.205 0.000 2.277 104 L HA 0.513 4.853 4.340 -0.001 0.000 0.254 104 L C -0.922 175.918 176.870 -0.051 0.000 1.044 104 L CA -1.148 53.667 54.840 -0.041 0.000 0.842 104 L CB 1.318 43.446 42.059 0.115 0.000 1.422 104 L HN 0.182 nan 8.230 nan 0.000 0.422 105 Y N -0.033 120.404 120.300 0.228 0.000 2.509 105 Y HA 0.727 5.277 4.550 -0.000 0.000 0.341 105 Y C -0.032 175.922 175.900 0.090 0.000 1.038 105 Y CA -0.914 57.300 58.100 0.189 0.000 1.089 105 Y CB 2.222 40.879 38.460 0.327 0.000 1.241 105 Y HN 0.496 nan 8.280 nan 0.000 0.468 106 A N 1.617 124.566 122.820 0.215 0.000 2.311 106 A HA 0.751 5.071 4.320 -0.001 0.000 0.306 106 A C -0.162 177.524 177.584 0.170 0.000 1.189 106 A CA -0.132 51.963 52.037 0.097 0.000 0.791 106 A CB 0.251 19.178 19.000 -0.123 0.000 1.172 106 A HN 1.459 nan 8.150 nan 0.000 0.481 107 G N 0.623 109.601 108.800 0.296 0.000 3.444 107 G HA2 0.373 4.333 3.960 -0.001 0.000 0.685 107 G HA3 0.373 4.333 3.960 -0.001 0.000 0.685 107 G C 0.420 175.528 174.900 0.347 0.000 1.145 107 G CA -0.173 45.168 45.100 0.402 0.000 0.973 107 G HN 1.980 nan 8.290 nan 0.000 0.525 108 A N 1.577 124.642 122.820 0.409 0.000 2.167 108 A HA 0.325 4.645 4.320 -0.001 0.000 0.214 108 A C 1.073 178.791 177.584 0.224 0.000 1.151 108 A CA 1.543 53.750 52.037 0.284 0.000 0.735 108 A CB 0.160 19.303 19.000 0.238 0.000 0.802 108 A HN 0.775 nan 8.150 nan 0.000 0.467 109 D N -0.247 120.111 120.400 -0.070 0.000 2.347 109 D HA 0.185 4.824 4.640 -0.001 0.000 0.235 109 D C 1.166 177.378 176.300 -0.147 0.000 1.149 109 D CA -0.407 53.487 54.000 -0.177 0.000 0.850 109 D CB 0.679 41.115 40.800 -0.606 0.000 1.061 109 D HN 0.255 nan 8.370 nan 0.000 0.487 110 R N 3.422 123.882 120.500 -0.065 0.000 2.103 110 R HA -0.169 4.170 4.340 -0.001 0.000 0.242 110 R C 1.648 177.723 176.300 -0.375 0.000 1.142 110 R CA 1.365 57.242 56.100 -0.371 0.000 0.960 110 R CB 0.184 30.291 30.300 -0.320 0.000 0.858 110 R HN 0.401 nan 8.270 nan 0.000 0.439 111 R N -1.233 119.056 120.500 -0.352 0.000 2.170 111 R HA -0.172 4.168 4.340 -0.001 0.000 0.242 111 R C 0.727 176.610 176.300 -0.696 0.000 1.145 111 R CA 1.649 57.407 56.100 -0.569 0.000 0.984 111 R CB -0.064 29.781 30.300 -0.758 0.000 0.869 111 R HN 0.394 nan 8.270 nan 0.000 0.455 112 Y N -0.005 120.140 120.300 -0.258 0.000 2.682 112 Y HA 0.217 4.766 4.550 -0.001 0.000 0.251 112 Y C 0.088 175.872 175.900 -0.194 0.000 1.172 112 Y CA -0.913 57.069 58.100 -0.196 0.000 1.186 112 Y CB 0.097 38.448 38.460 -0.182 0.000 1.216 112 Y HN -0.051 nan 8.280 nan 0.000 0.540 113 R N 1.085 121.503 120.500 -0.137 0.000 2.694 113 R HA 0.396 4.736 4.340 -0.001 0.000 0.268 113 R C -0.876 175.426 176.300 0.002 0.000 1.061 113 R CA -0.552 55.484 56.100 -0.107 0.000 1.133 113 R CB 0.840 30.901 30.300 -0.398 0.000 1.020 113 R HN 0.201 nan 8.270 nan 0.000 0.475 114 L N 2.106 123.406 121.223 0.128 0.000 2.342 114 L HA 0.464 4.804 4.340 -0.001 0.000 0.276 114 L C -0.721 176.279 176.870 0.217 0.000 0.997 114 L CA -0.455 54.463 54.840 0.131 0.000 0.838 114 L CB 1.567 43.649 42.059 0.038 0.000 1.224 114 L HN 0.902 nan 8.230 nan 0.000 0.416 115 A N 5.184 128.093 122.820 0.148 0.000 2.515 115 A HA 0.524 4.844 4.320 -0.001 0.000 0.263 115 A C -0.437 177.129 177.584 -0.030 0.000 1.096 115 A CA -0.042 51.902 52.037 -0.154 0.000 0.769 115 A CB -0.344 18.304 19.000 -0.587 0.000 1.040 115 A HN 0.631 nan 8.150 nan 0.000 0.505 116 V N 4.557 124.515 119.914 0.074 0.000 2.407 116 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 116 V C 0.310 176.507 176.094 0.171 0.000 1.018 116 V CA -0.640 61.702 62.300 0.069 0.000 0.842 116 V CB 1.330 33.044 31.823 -0.181 0.000 0.996 116 V HN 0.958 nan 8.190 nan 0.000 0.426 117 R N 3.586 124.212 120.500 0.211 0.000 2.294 117 R HA 0.732 5.072 4.340 -0.001 0.000 0.319 117 R C -1.469 174.886 176.300 0.091 0.000 0.984 117 R CA -0.359 55.843 56.100 0.171 0.000 0.861 117 R CB 1.684 32.134 30.300 0.251 0.000 1.104 117 R HN 0.545 nan 8.270 nan 0.000 0.451 118 V N 5.536 125.476 119.914 0.042 0.000 2.417 118 V HA 0.349 4.468 4.120 -0.001 0.000 0.291 118 V C -0.484 175.607 176.094 -0.006 0.000 1.024 118 V CA -0.732 61.595 62.300 0.044 0.000 0.861 118 V CB 1.805 33.673 31.823 0.076 0.000 0.985 118 V HN 0.514 nan 8.190 nan 0.000 0.436 119 V N 4.252 124.173 119.914 0.012 0.000 2.409 119 V HA 0.729 4.849 4.120 -0.001 0.000 0.291 119 V C 0.057 176.180 176.094 0.048 0.000 1.020 119 V CA -0.120 62.166 62.300 -0.025 0.000 0.848 119 V CB 1.808 33.605 31.823 -0.043 0.000 0.990 119 V HN 0.964 nan 8.190 nan 0.000 0.430 120 T N 2.074 116.673 114.554 0.076 0.000 2.868 120 T HA 0.379 4.728 4.350 -0.001 0.000 0.306 120 T C 0.510 175.328 174.700 0.197 0.000 1.224 120 T CA -0.134 62.049 62.100 0.139 0.000 1.012 120 T CB 2.158 71.129 68.868 0.172 0.000 1.221 120 T HN 0.881 nan 8.240 nan 0.000 0.499 121 E N 0.816 121.127 120.200 0.185 0.000 2.474 121 E HA 0.267 4.617 4.350 -0.001 0.000 0.194 121 E C 0.405 177.178 176.600 0.287 0.000 1.041 121 E CA -0.269 56.285 56.400 0.257 0.000 0.874 121 E CB 0.403 30.227 29.700 0.205 0.000 0.914 121 E HN 0.226 nan 8.360 nan 0.000 0.498 122 S N 1.430 117.230 115.700 0.166 0.000 2.433 122 S HA 0.262 4.732 4.470 -0.001 0.000 0.310 122 S C -1.956 172.497 174.600 -0.245 0.000 1.097 122 S CA -2.155 56.082 58.200 0.061 0.000 1.103 122 S CB 1.260 64.564 63.200 0.173 0.000 0.992 122 S HN -0.137 nan 8.310 nan 0.000 0.469 123 P HA -0.092 nan 4.420 nan 0.000 0.213 123 P C 1.659 178.789 177.300 -0.282 0.000 1.170 123 P CA 1.284 63.909 63.100 -0.792 0.000 0.898 123 P CB -0.261 31.099 31.700 -0.566 0.000 0.787 124 W N -0.653 120.538 121.300 -0.181 0.000 2.611 124 W HA -0.064 4.596 4.660 -0.001 0.000 0.251 124 W C 1.230 177.678 176.519 -0.119 0.000 1.265 124 W CA 0.581 57.837 57.345 -0.149 0.000 1.295 124 W CB -1.868 27.498 29.460 -0.157 0.000 1.129 124 W HN 0.151 nan 8.180 nan 0.000 0.630 125 H N 1.346 119.943 119.070 -0.788 0.000 2.395 125 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 125 H C 2.697 177.893 175.328 -0.220 0.000 1.070 125 H CA 2.496 58.131 56.048 -0.688 0.000 1.356 125 H CB -0.200 29.183 29.762 -0.632 0.000 1.401 125 H HN 0.159 nan 8.280 nan 0.000 0.524 126 A N 0.624 123.413 122.820 -0.052 0.000 1.933 126 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 126 A C 2.200 179.777 177.584 -0.011 0.000 1.175 126 A CA 1.407 53.437 52.037 -0.011 0.000 0.628 126 A CB -0.659 18.332 19.000 -0.014 0.000 0.814 126 A HN 0.365 nan 8.150 nan 0.000 0.444 127 L N -1.450 119.769 121.223 -0.006 0.000 2.046 127 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 127 L C 2.174 179.040 176.870 -0.007 0.000 1.077 127 L CA 2.210 57.054 54.840 0.007 0.000 0.747 127 L CB -0.776 41.317 42.059 0.057 0.000 0.896 127 L HN 0.450 nan 8.230 nan 0.000 0.432 128 F N 0.292 120.184 119.950 -0.098 0.000 2.134 128 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 128 F C 2.249 177.879 175.800 -0.282 0.000 1.097 128 F CA 1.590 59.487 58.000 -0.171 0.000 1.264 128 F CB -0.596 38.280 39.000 -0.206 0.000 1.001 128 F HN 0.140 nan 8.300 nan 0.000 0.479 129 A N 0.646 123.348 122.820 -0.196 0.000 1.877 129 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 129 A C 2.395 179.815 177.584 -0.273 0.000 1.186 129 A CA 1.749 53.627 52.037 -0.266 0.000 0.620 129 A CB -0.932 18.098 19.000 0.050 0.000 0.822 129 A HN 0.471 nan 8.150 nan 0.000 0.443 130 R N -0.412 119.996 120.500 -0.153 0.000 2.105 130 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 130 R C 1.810 177.995 176.300 -0.192 0.000 1.135 130 R CA 1.777 57.813 56.100 -0.106 0.000 0.967 130 R CB -0.239 30.025 30.300 -0.061 0.000 0.861 130 R HN 0.560 nan 8.270 nan 0.000 0.442 131 N N -0.008 118.507 118.700 -0.309 0.000 2.109 131 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 131 N C 1.597 176.822 175.510 -0.474 0.000 1.034 131 N CA 1.189 54.027 53.050 -0.354 0.000 0.846 131 N CB -0.249 38.020 38.487 -0.364 0.000 1.010 131 N HN 0.118 nan 8.380 nan 0.000 0.425 132 M N -0.005 119.109 119.600 -0.810 0.000 2.175 132 M HA 0.049 4.529 4.480 -0.001 0.000 0.264 132 M C -0.100 175.784 176.300 -0.693 0.000 1.063 132 M CA 0.912 55.626 55.300 -0.977 0.000 1.119 132 M CB -0.408 31.180 32.600 -1.688 0.000 1.377 132 M HN -0.104 nan 8.290 nan 0.000 0.415 133 F N -1.055 118.757 119.950 -0.229 0.000 2.461 133 F HA 0.465 4.992 4.527 -0.001 0.000 0.332 133 F C 0.370 176.153 175.800 -0.029 0.000 1.073 133 F CA -1.867 56.081 58.000 -0.088 0.000 1.017 133 F CB 0.042 39.014 39.000 -0.046 0.000 1.301 133 F HN -0.275 nan 8.300 nan 0.000 0.492 134 I N 2.526 123.282 120.570 0.309 0.000 2.325 134 I HA 0.190 4.360 4.170 -0.001 0.000 0.291 134 I C -0.370 175.905 176.117 0.263 0.000 1.019 134 I CA -0.328 61.105 61.300 0.221 0.000 1.302 134 I CB 0.459 38.600 38.000 0.236 0.000 1.401 134 I HN 0.198 nan 8.210 nan 0.000 0.485 135 L N 8.195 129.514 121.223 0.159 0.000 2.439 135 L HA 0.126 4.466 4.340 -0.001 0.000 0.269 135 L C -1.300 175.738 176.870 0.280 0.000 1.179 135 L CA -1.221 53.717 54.840 0.162 0.000 0.828 135 L CB 0.312 42.422 42.059 0.085 0.000 1.106 135 L HN 0.373 nan 8.230 nan 0.000 0.467 136 P HA -0.188 nan 4.420 nan 0.000 0.215 136 P C 1.196 178.711 177.300 0.358 0.000 1.153 136 P CA 1.204 64.602 63.100 0.495 0.000 0.853 136 P CB -0.017 31.892 31.700 0.349 0.000 0.788 137 R N -0.696 119.925 120.500 0.201 0.000 2.303 137 R HA -0.076 4.263 4.340 -0.001 0.000 0.225 137 R C 1.653 178.003 176.300 0.084 0.000 1.114 137 R CA 0.955 57.135 56.100 0.133 0.000 1.007 137 R CB -0.654 29.698 30.300 0.087 0.000 0.861 137 R HN 0.001 nan 8.270 nan 0.000 0.471 138 R N 0.223 120.747 120.500 0.040 0.000 2.280 138 R HA 0.161 4.500 4.340 -0.001 0.000 0.207 138 R C -0.168 175.943 176.300 -0.315 0.000 1.043 138 R CA 0.513 56.514 56.100 -0.165 0.000 1.006 138 R CB -0.265 29.863 30.300 -0.287 0.000 0.885 138 R HN 0.168 nan 8.270 nan 0.000 0.467 149 V N 6.937 126.569 119.914 -0.471 0.000 2.326 149 V HA 0.409 4.528 4.120 -0.001 0.000 0.281 149 V C -2.165 173.631 176.094 -0.497 0.000 1.015 149 V CA -1.776 60.335 62.300 -0.314 0.000 0.823 149 V CB 1.279 33.003 31.823 -0.165 0.000 1.009 149 V HN 0.544 nan 8.190 nan 0.000 0.436 150 P HA 0.120 nan 4.420 nan 0.000 0.261 150 P C 1.055 178.298 177.300 -0.095 0.000 1.203 150 P CA 0.326 63.338 63.100 -0.148 0.000 0.767 150 P CB 0.806 32.565 31.700 0.098 0.000 0.785 151 G N 1.762 110.524 108.800 -0.063 0.000 2.880 151 G HA2 0.124 4.083 3.960 -0.001 0.000 0.209 151 G HA3 0.124 4.083 3.960 -0.001 0.000 0.209 151 G C -0.215 174.762 174.900 0.129 0.000 1.157 151 G CA 0.355 45.470 45.100 0.026 0.000 0.779 151 G HN 0.437 nan 8.290 nan 0.000 0.539 152 F N -0.921 119.013 119.950 -0.026 0.000 2.725 152 F HA 0.478 5.005 4.527 -0.001 0.000 0.309 152 F C -1.146 174.655 175.800 0.002 0.000 1.132 152 F CA -0.651 57.338 58.000 -0.018 0.000 0.957 152 F CB 1.781 40.758 39.000 -0.038 0.000 1.286 152 F HN -0.170 nan 8.300 nan 0.000 0.440 153 T N 2.857 117.528 114.554 0.194 0.000 2.916 153 T HA 0.628 4.978 4.350 -0.001 0.000 0.298 153 T C -1.538 173.300 174.700 0.230 0.000 1.031 153 T CA -0.625 61.582 62.100 0.177 0.000 0.993 153 T CB 2.001 70.924 68.868 0.092 0.000 1.045 153 T HN 0.317 nan 8.240 nan 0.000 0.454 154 V N 3.314 123.333 119.914 0.175 0.000 2.357 154 V HA 0.425 4.545 4.120 -0.001 0.000 0.284 154 V C -0.256 175.920 176.094 0.137 0.000 1.018 154 V CA -0.694 61.701 62.300 0.159 0.000 0.841 154 V CB 1.601 33.491 31.823 0.111 0.000 0.991 154 V HN 0.721 nan 8.190 nan 0.000 0.437 155 V N 5.270 125.278 119.914 0.157 0.000 2.311 155 V HA 0.322 4.442 4.120 -0.001 0.000 0.275 155 V C 0.038 176.210 176.094 0.129 0.000 1.022 155 V CA -0.480 61.888 62.300 0.114 0.000 0.830 155 V CB 0.728 32.605 31.823 0.091 0.000 1.012 155 V HN 0.841 nan 8.190 nan 0.000 0.452 156 H N 4.333 123.393 119.070 -0.017 0.000 2.488 156 H HA 0.661 5.217 4.556 -0.000 0.000 0.322 156 H C -0.169 175.134 175.328 -0.042 0.000 1.078 156 H CA -0.358 55.654 56.048 -0.060 0.000 1.260 156 H CB 1.657 31.347 29.762 -0.120 0.000 1.425 156 H HN 0.678 nan 8.280 nan 0.000 0.471 157 A N 7.519 130.149 122.820 -0.317 0.000 3.410 157 A HA 0.222 4.542 4.320 -0.001 0.000 0.276 157 A C -2.059 175.385 177.584 -0.234 0.000 0.995 157 A CA -1.038 50.906 52.037 -0.156 0.000 0.934 157 A CB 0.420 19.407 19.000 -0.021 0.000 1.191 157 A HN 0.604 nan 8.150 nan 0.000 0.511 158 P HA -0.224 nan 4.420 nan 0.000 0.218 158 P C 0.730 177.834 177.300 -0.328 0.000 1.146 158 P CA 1.600 64.401 63.100 -0.498 0.000 0.813 158 P CB -0.007 31.270 31.700 -0.705 0.000 0.778 159 Y N -1.814 118.476 120.300 -0.016 0.000 2.490 159 Y HA 0.149 4.699 4.550 -0.001 0.000 0.285 159 Y C 1.456 177.301 175.900 -0.092 0.000 1.117 159 Y CA -0.303 57.820 58.100 0.038 0.000 1.262 159 Y CB -0.710 37.852 38.460 0.170 0.000 1.043 159 Y HN -0.166 nan 8.280 nan 0.000 0.553 160 F N 2.808 122.594 119.950 -0.274 0.000 2.504 160 F HA 0.192 4.719 4.527 -0.001 0.000 0.369 160 F C -0.043 175.587 175.800 -0.283 0.000 1.082 160 F CA -0.619 57.027 58.000 -0.590 0.000 1.216 160 F CB 0.312 38.864 39.000 -0.746 0.000 1.108 160 F HN -0.024 nan 8.300 nan 0.000 0.554 161 Q N 5.620 124.993 119.800 -0.711 0.000 2.293 161 Q HA 0.613 4.953 4.340 -0.001 0.000 0.261 161 Q C -0.370 175.352 176.000 -0.464 0.000 0.960 161 Q CA -1.116 54.459 55.803 -0.380 0.000 0.882 161 Q CB 1.759 30.353 28.738 -0.240 0.000 1.275 161 Q HN 0.835 nan 8.270 nan 0.000 0.445 162 A N 2.184 124.954 122.820 -0.084 0.000 2.351 162 A HA 0.466 4.786 4.320 -0.001 0.000 0.257 162 A C -0.322 177.242 177.584 -0.033 0.000 1.087 162 A CA -0.377 51.670 52.037 0.018 0.000 0.798 162 A CB 0.707 19.775 19.000 0.114 0.000 1.033 162 A HN 0.516 nan 8.150 nan 0.000 0.488 163 V N 4.255 124.160 119.914 -0.015 0.000 2.357 163 V HA 0.211 4.331 4.120 -0.001 0.000 0.281 163 V C -1.781 174.328 176.094 0.025 0.000 1.015 163 V CA -0.872 61.422 62.300 -0.010 0.000 0.827 163 V CB 1.331 33.132 31.823 -0.036 0.000 1.018 163 V HN 0.796 nan 8.190 nan 0.000 0.432 164 P HA -0.271 nan 4.420 nan 0.000 0.218 164 P C 1.651 178.980 177.300 0.048 0.000 1.165 164 P CA 1.715 64.856 63.100 0.068 0.000 0.922 164 P CB 0.425 32.170 31.700 0.076 0.000 0.794 165 E N -0.694 119.525 120.200 0.031 0.000 2.085 165 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 165 E C 2.263 178.870 176.600 0.012 0.000 0.994 165 E CA 1.143 57.555 56.400 0.019 0.000 0.801 165 E CB -0.190 29.517 29.700 0.013 0.000 0.743 165 E HN 0.044 nan 8.360 nan 0.000 0.453 166 R N -0.381 120.125 120.500 0.011 0.000 2.161 166 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 166 R C 0.684 176.991 176.300 0.013 0.000 1.055 166 R CA 1.417 57.522 56.100 0.008 0.000 0.996 166 R CB 0.355 30.657 30.300 0.003 0.000 0.901 166 R HN 0.149 nan 8.270 nan 0.000 0.456 167 D N -1.492 118.923 120.400 0.025 0.000 2.449 167 D HA 0.144 4.783 4.640 -0.001 0.000 0.210 167 D C 0.686 177.037 176.300 0.085 0.000 1.094 167 D CA 0.801 54.822 54.000 0.035 0.000 0.846 167 D CB 1.126 41.935 40.800 0.015 0.000 1.003 167 D HN 0.371 nan 8.370 nan 0.000 0.504 168 G N 2.125 110.968 108.800 0.072 0.000 2.176 168 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.252 168 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.252 168 G C 0.525 175.565 174.900 0.234 0.000 1.024 168 G CA 0.830 45.980 45.100 0.082 0.000 0.755 168 G HN 0.476 nan 8.290 nan 0.000 0.507 169 T N -3.753 110.923 114.554 0.204 0.000 2.948 169 T HA 0.673 5.023 4.350 -0.001 0.000 0.285 169 T C 1.244 176.097 174.700 0.256 0.000 1.019 169 T CA 0.064 62.309 62.100 0.242 0.000 1.013 169 T CB 2.126 71.119 68.868 0.208 0.000 1.117 169 T HN 0.243 nan 8.240 nan 0.000 0.533 170 R N 0.340 121.053 120.500 0.356 0.000 2.073 170 R HA 0.044 4.383 4.340 -0.001 0.000 0.229 170 R C 0.943 177.359 176.300 0.192 0.000 1.120 170 R CA 1.431 57.697 56.100 0.276 0.000 0.967 170 R CB -0.234 30.245 30.300 0.299 0.000 0.862 170 R HN 0.875 nan 8.270 nan 0.000 0.436 171 S N -1.806 114.012 115.700 0.196 0.000 2.929 171 S HA 0.053 4.523 4.470 -0.001 0.000 0.311 171 S C 0.516 175.194 174.600 0.131 0.000 1.213 171 S CA -0.496 57.791 58.200 0.145 0.000 0.908 171 S CB 0.941 64.227 63.200 0.143 0.000 1.287 171 S HN 0.317 nan 8.310 nan 0.000 0.594 172 E N -0.111 120.152 120.200 0.106 0.000 2.338 172 E HA 0.112 4.462 4.350 -0.001 0.000 0.197 172 E C 0.050 176.686 176.600 0.060 0.000 1.007 172 E CA 0.671 57.115 56.400 0.073 0.000 0.849 172 E CB -0.291 29.456 29.700 0.079 0.000 0.774 172 E HN 0.291 nan 8.360 nan 0.000 0.506 173 V N 1.458 121.391 119.914 0.031 0.000 2.472 173 V HA 0.398 4.518 4.120 -0.001 0.000 0.290 173 V C -0.978 175.199 176.094 0.139 0.000 1.037 173 V CA -0.703 61.576 62.300 -0.035 0.000 0.908 173 V CB 1.020 32.650 31.823 -0.321 0.000 0.985 173 V HN 0.237 nan 8.190 nan 0.000 0.454 174 F N 4.849 124.791 119.950 -0.014 0.000 2.607 174 F HA 0.678 5.205 4.527 -0.000 0.000 0.322 174 F C -1.077 174.748 175.800 0.041 0.000 1.176 174 F CA -0.565 57.459 58.000 0.040 0.000 0.977 174 F CB 1.767 40.763 39.000 -0.006 0.000 1.242 174 F HN 0.217 nan 8.300 nan 0.000 0.465 175 V N 5.876 125.405 119.914 -0.641 0.000 2.325 175 V HA 0.707 4.826 4.120 -0.001 0.000 0.280 175 V C 0.162 175.875 176.094 -0.635 0.000 1.016 175 V CA -0.396 61.650 62.300 -0.423 0.000 0.818 175 V CB 1.122 32.828 31.823 -0.194 0.000 1.019 175 V HN 0.988 nan 8.190 nan 0.000 0.434 176 G N 4.937 113.518 108.800 -0.365 0.000 2.452 176 G HA2 0.797 4.757 3.960 -0.001 0.000 0.324 176 G HA3 0.797 4.757 3.960 -0.001 0.000 0.324 176 G C -0.972 173.988 174.900 0.100 0.000 1.214 176 G CA -0.583 44.488 45.100 -0.049 0.000 0.947 176 G HN 0.569 nan 8.290 nan 0.000 0.478 177 I N 1.095 121.640 120.570 -0.042 0.000 2.406 177 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 177 I C -0.045 175.912 176.117 -0.267 0.000 0.999 177 I CA -0.739 60.475 61.300 -0.143 0.000 1.124 177 I CB 2.315 40.158 38.000 -0.262 0.000 1.289 177 I HN 0.435 nan 8.210 nan 0.000 0.441 178 S N 5.306 120.834 115.700 -0.288 0.000 2.667 178 S HA 0.424 4.894 4.470 -0.001 0.000 0.304 178 S C 0.524 175.010 174.600 -0.189 0.000 1.135 178 S CA -0.524 57.501 58.200 -0.291 0.000 1.125 178 S CB 0.273 63.231 63.200 -0.402 0.000 0.996 178 S HN 0.471 nan 8.310 nan 0.000 0.474 179 F N 2.869 122.800 119.950 -0.033 0.000 2.234 179 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 179 F C 2.610 178.379 175.800 -0.051 0.000 1.087 179 F CA 1.117 59.116 58.000 -0.001 0.000 1.340 179 F CB -0.279 38.600 39.000 -0.201 0.000 1.031 179 F HN 0.559 nan 8.300 nan 0.000 0.500 180 Q N 1.112 120.976 119.800 0.105 0.000 2.050 180 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 180 Q C 1.961 177.937 176.000 -0.040 0.000 0.980 180 Q CA 1.806 57.636 55.803 0.045 0.000 0.840 180 Q CB -0.312 28.451 28.738 0.040 0.000 0.898 180 Q HN 0.253 nan 8.270 nan 0.000 0.424 181 R N -0.260 120.180 120.500 -0.101 0.000 2.297 181 R HA 0.208 4.547 4.340 -0.001 0.000 0.197 181 R C -0.169 175.938 176.300 -0.322 0.000 0.943 181 R CA 0.407 56.413 56.100 -0.157 0.000 1.038 181 R CB 0.189 30.415 30.300 -0.124 0.000 0.957 181 R HN 0.270 nan 8.270 nan 0.000 0.484 182 R N 0.536 120.721 120.500 -0.526 0.000 3.267 182 R HA -0.160 4.180 4.340 -0.001 0.000 0.254 182 R C -0.924 174.559 176.300 -1.362 0.000 0.993 182 R CA 0.443 55.712 56.100 -1.384 0.000 0.670 182 R CB -2.042 27.700 30.300 -0.930 0.000 1.125 182 R HN 0.172 nan 8.270 nan 0.000 0.434 183 L N -0.302 120.521 121.223 -0.666 0.000 2.309 183 L HA 0.804 5.144 4.340 -0.001 0.000 0.261 183 L C -0.194 176.844 176.870 0.280 0.000 1.021 183 L CA -1.387 53.401 54.840 -0.087 0.000 0.823 183 L CB 2.602 44.672 42.059 0.018 0.000 1.366 183 L HN -0.128 nan 8.230 nan 0.000 0.423 184 V N 2.498 122.602 119.914 0.316 0.000 2.612 184 V HA 0.379 4.499 4.120 -0.001 0.000 0.301 184 V C -1.071 175.193 176.094 0.282 0.000 1.059 184 V CA -0.404 62.062 62.300 0.277 0.000 0.886 184 V CB 2.270 34.213 31.823 0.199 0.000 1.007 184 V HN 0.406 nan 8.190 nan 0.000 0.426 185 L N 7.035 128.464 121.223 0.343 0.000 2.313 185 L HA 0.738 5.078 4.340 -0.001 0.000 0.283 185 L C -0.801 176.232 176.870 0.273 0.000 1.013 185 L CA 0.084 55.112 54.840 0.313 0.000 0.816 185 L CB 1.319 43.605 42.059 0.378 0.000 1.236 185 L HN 0.566 nan 8.230 nan 0.000 0.419 186 I N 6.413 127.099 120.570 0.194 0.000 2.478 186 I HA 0.595 4.764 4.170 -0.001 0.000 0.287 186 I C -0.720 175.437 176.117 0.066 0.000 1.042 186 I CA -0.800 60.602 61.300 0.170 0.000 1.067 186 I CB 1.944 40.098 38.000 0.257 0.000 1.233 186 I HN 0.503 nan 8.210 nan 0.000 0.431 187 V N 1.470 121.435 119.914 0.085 0.000 3.160 187 V HA 0.918 5.037 4.120 -0.001 0.000 0.310 187 V C 0.749 176.855 176.094 0.021 0.000 1.181 187 V CA 0.119 62.445 62.300 0.042 0.000 1.047 187 V CB 1.254 33.170 31.823 0.155 0.000 1.068 187 V HN 0.972 nan 8.190 nan 0.000 0.441 188 G N 0.568 109.367 108.800 -0.002 0.000 2.382 188 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.259 188 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.259 188 G C 0.583 175.406 174.900 -0.128 0.000 1.009 188 G CA 1.195 46.264 45.100 -0.050 0.000 0.625 188 G HN 1.677 nan 8.290 nan 0.000 0.541 189 T N -0.834 113.624 114.554 -0.159 0.000 2.885 189 T HA 0.658 5.008 4.350 -0.001 0.000 0.285 189 T C 0.896 175.572 174.700 -0.040 0.000 1.019 189 T CA -0.109 61.908 62.100 -0.138 0.000 1.010 189 T CB 1.441 70.191 68.868 -0.198 0.000 1.022 189 T HN 0.163 nan 8.240 nan 0.000 0.466 190 K N 2.290 122.746 120.400 0.094 0.000 2.358 190 K HA 0.135 4.454 4.320 -0.001 0.000 0.197 190 K C -0.343 176.456 176.600 0.332 0.000 1.025 190 K CA -0.232 56.164 56.287 0.182 0.000 1.104 190 K CB 0.249 32.887 32.500 0.231 0.000 0.855 190 K HN 0.571 nan 8.250 nan 0.000 0.531 191 Y N 1.826 122.222 120.300 0.159 0.000 2.754 191 Y HA -0.017 4.532 4.550 -0.001 0.000 0.349 191 Y C 1.273 177.190 175.900 0.029 0.000 1.179 191 Y CA -0.829 57.353 58.100 0.137 0.000 1.538 191 Y CB 0.302 38.836 38.460 0.124 0.000 1.200 191 Y HN 0.113 nan 8.280 nan 0.000 0.522 192 A N 4.785 127.272 122.820 -0.554 0.000 2.032 192 A HA -0.214 4.106 4.320 -0.001 0.000 0.221 192 A C 2.371 179.367 177.584 -0.979 0.000 1.165 192 A CA 1.850 53.283 52.037 -1.006 0.000 0.645 192 A CB -1.304 16.660 19.000 -1.728 0.000 0.807 192 A HN 1.009 nan 8.150 nan 0.000 0.453 193 G N -0.400 107.836 108.800 -0.940 0.000 2.442 193 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 193 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 193 G C 1.335 176.245 174.900 0.017 0.000 1.141 193 G CA 0.955 45.899 45.100 -0.260 0.000 0.763 193 G HN 0.552 nan 8.290 nan 0.000 0.554 194 E N 0.607 120.862 120.200 0.091 0.000 2.070 194 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 194 E C 2.592 179.206 176.600 0.024 0.000 1.004 194 E CA 0.890 57.350 56.400 0.100 0.000 0.805 194 E CB -0.294 29.464 29.700 0.096 0.000 0.744 194 E HN 0.551 nan 8.360 nan 0.000 0.451 195 I N 1.074 121.597 120.570 -0.079 0.000 2.142 195 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 195 I C 2.727 178.912 176.117 0.114 0.000 1.078 195 I CA 1.534 62.813 61.300 -0.035 0.000 1.343 195 I CB -0.410 37.513 38.000 -0.127 0.000 1.046 195 I HN 0.077 nan 8.210 nan 0.000 0.405 196 K N 1.364 121.817 120.400 0.089 0.000 2.032 196 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 196 K C 2.171 178.835 176.600 0.107 0.000 1.048 196 K CA 1.581 57.924 56.287 0.093 0.000 0.927 196 K CB 0.010 32.464 32.500 -0.076 0.000 0.712 196 K HN 0.015 nan 8.250 nan 0.000 0.441 197 K N 0.644 121.082 120.400 0.064 0.000 2.167 197 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 197 K C 2.341 179.033 176.600 0.155 0.000 1.052 197 K CA 1.422 57.754 56.287 0.075 0.000 0.956 197 K CB -0.187 32.364 32.500 0.085 0.000 0.735 197 K HN 0.444 nan 8.250 nan 0.000 0.451 198 S N 0.951 116.718 115.700 0.112 0.000 2.399 198 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 198 S C 1.915 176.518 174.600 0.004 0.000 1.022 198 S CA 0.695 58.929 58.200 0.057 0.000 0.983 198 S CB -0.187 63.033 63.200 0.033 0.000 0.803 198 S HN 0.040 nan 8.310 nan 0.000 0.480 199 I N 0.528 121.131 120.570 0.054 0.000 2.500 199 I HA 0.089 4.259 4.170 -0.001 0.000 0.252 199 I C 2.144 178.308 176.117 0.078 0.000 1.142 199 I CA 0.560 61.847 61.300 -0.021 0.000 1.451 199 I CB -1.286 36.719 38.000 0.009 0.000 1.093 199 I HN 0.278 nan 8.210 nan 0.000 0.430 200 F N 2.447 122.395 119.950 -0.002 0.000 2.134 200 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 200 F C 2.535 178.379 175.800 0.073 0.000 1.097 200 F CA 1.669 59.690 58.000 0.034 0.000 1.264 200 F CB -0.863 38.076 39.000 -0.102 0.000 1.001 200 F HN -0.007 nan 8.300 nan 0.000 0.479 201 T N 0.245 114.820 114.554 0.035 0.000 2.720 201 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 201 T C 2.270 176.997 174.700 0.046 0.000 1.037 201 T CA 1.670 63.772 62.100 0.003 0.000 1.144 201 T CB -0.656 68.262 68.868 0.084 0.000 0.864 201 T HN 0.129 nan 8.240 nan 0.000 0.444 202 V N 1.584 121.466 119.914 -0.052 0.000 2.307 202 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 202 V C 2.582 178.708 176.094 0.053 0.000 1.045 202 V CA 1.348 63.586 62.300 -0.102 0.000 1.024 202 V CB -0.493 30.950 31.823 -0.633 0.000 0.651 202 V HN 0.447 nan 8.190 nan 0.000 0.449 203 M N -0.036 119.547 119.600 -0.028 0.000 2.213 203 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 203 M C 1.837 178.179 176.300 0.071 0.000 1.062 203 M CA 1.531 56.804 55.300 -0.046 0.000 1.105 203 M CB -1.656 30.819 32.600 -0.208 0.000 1.385 203 M HN 0.492 nan 8.290 nan 0.000 0.417 204 N N -1.144 117.592 118.700 0.061 0.000 2.520 204 N HA -0.175 4.565 4.740 -0.001 0.000 0.185 204 N C 1.415 177.096 175.510 0.286 0.000 1.068 204 N CA 0.518 53.640 53.050 0.120 0.000 0.911 204 N CB 0.045 38.458 38.487 -0.123 0.000 0.961 204 N HN 0.339 nan 8.380 nan 0.000 0.446 205 Y N 0.465 120.847 120.300 0.136 0.000 2.500 205 Y HA 0.243 4.793 4.550 -0.000 0.000 0.284 205 Y C 1.585 177.536 175.900 0.084 0.000 1.118 205 Y CA 0.276 58.424 58.100 0.079 0.000 1.241 205 Y CB 0.142 38.613 38.460 0.019 0.000 1.171 205 Y HN -0.104 nan 8.280 nan 0.000 0.540 206 L N -0.644 120.656 121.223 0.127 0.000 2.131 206 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 206 L C 2.221 179.105 176.870 0.024 0.000 1.087 206 L CA 0.550 55.423 54.840 0.054 0.000 0.767 206 L CB -0.474 41.683 42.059 0.163 0.000 0.917 206 L HN 0.222 nan 8.230 nan 0.000 0.441 207 M N -0.097 119.545 119.600 0.070 0.000 2.086 207 M HA -0.083 4.396 4.480 -0.001 0.000 0.261 207 M C -0.073 176.291 176.300 0.106 0.000 1.067 207 M CA 1.920 57.292 55.300 0.120 0.000 1.116 207 M CB -2.079 30.637 32.600 0.192 0.000 1.348 207 M HN 0.009 nan 8.290 nan 0.000 0.407 208 P HA -0.171 nan 4.420 nan 0.000 0.216 208 P C 1.297 178.580 177.300 -0.027 0.000 1.153 208 P CA 1.384 64.500 63.100 0.027 0.000 0.858 208 P CB -0.062 31.595 31.700 -0.071 0.000 0.789 209 K N -0.671 119.673 120.400 -0.094 0.000 2.152 209 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 209 K C 1.654 178.260 176.600 0.010 0.000 1.048 209 K CA 1.190 57.428 56.287 -0.082 0.000 0.933 209 K CB -0.331 32.089 32.500 -0.133 0.000 0.721 209 K HN 0.071 nan 8.250 nan 0.000 0.447 210 R N -0.359 120.182 120.500 0.068 0.000 2.480 210 R HA 0.147 4.487 4.340 -0.001 0.000 0.277 210 R C 0.389 176.787 176.300 0.164 0.000 1.008 210 R CA 0.585 56.773 56.100 0.146 0.000 1.090 210 R CB 0.248 30.697 30.300 0.248 0.000 1.234 210 R HN 0.379 nan 8.270 nan 0.000 0.549 211 G N 1.063 109.925 108.800 0.103 0.000 2.168 211 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 211 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 211 G C 0.179 175.156 174.900 0.128 0.000 0.997 211 G CA 0.321 45.480 45.100 0.098 0.000 0.708 211 G HN 0.197 nan 8.290 nan 0.000 0.520 212 V N 0.847 120.848 119.914 0.145 0.000 2.439 212 V HA 0.582 4.702 4.120 -0.001 0.000 0.282 212 V C 0.245 176.525 176.094 0.311 0.000 1.039 212 V CA -0.887 61.519 62.300 0.176 0.000 0.913 212 V CB 1.442 33.319 31.823 0.090 0.000 0.983 212 V HN 0.339 nan 8.190 nan 0.000 0.460 213 F N 9.293 129.357 119.950 0.191 0.000 2.413 213 F HA 0.518 5.045 4.527 -0.001 0.000 0.359 213 F C -2.098 173.914 175.800 0.354 0.000 1.122 213 F CA -3.194 54.968 58.000 0.270 0.000 1.160 213 F CB 0.878 40.012 39.000 0.223 0.000 1.146 213 F HN 0.311 nan 8.300 nan 0.000 0.514 214 P HA 0.237 nan 4.420 nan 0.000 0.280 214 P C -1.267 175.842 177.300 -0.318 0.000 1.244 214 P CA -0.246 62.882 63.100 0.045 0.000 0.784 214 P CB 1.283 33.167 31.700 0.307 0.000 0.913 215 M N 2.438 121.883 119.600 -0.257 0.000 2.259 215 M HA 0.251 4.731 4.480 -0.001 0.000 0.304 215 M C 0.225 176.548 176.300 0.039 0.000 1.019 215 M CA -0.487 54.718 55.300 -0.159 0.000 0.922 215 M CB 2.414 34.729 32.600 -0.474 0.000 1.600 215 M HN 0.418 nan 8.290 nan 0.000 0.433 216 H N 2.943 122.144 119.070 0.217 0.000 3.092 216 H HA 0.611 5.167 4.556 -0.000 0.000 0.263 216 H C -1.222 174.062 175.328 -0.073 0.000 1.611 216 H CA -0.323 55.853 56.048 0.215 0.000 1.457 216 H CB 0.123 30.190 29.762 0.509 0.000 1.731 216 H HN 0.831 nan 8.280 nan 0.000 0.532 217 A N 2.972 125.646 122.820 -0.243 0.000 2.608 217 A HA 0.369 4.689 4.320 -0.001 0.000 0.292 217 A C -0.520 176.963 177.584 -0.168 0.000 1.066 217 A CA -0.528 51.289 52.037 -0.367 0.000 0.676 217 A CB 1.099 19.572 19.000 -0.879 0.000 1.277 217 A HN 0.608 nan 8.150 nan 0.000 0.413 218 S N 0.287 115.920 115.700 -0.111 0.000 2.681 218 S HA 0.905 5.375 4.470 -0.001 0.000 0.270 218 S C 0.115 174.606 174.600 -0.182 0.000 1.209 218 S CA 0.076 58.244 58.200 -0.053 0.000 0.988 218 S CB 1.549 64.699 63.200 -0.083 0.000 1.006 218 S HN 2.472 nan 8.310 nan 0.000 0.558 219 A N 1.232 123.911 122.820 -0.234 0.000 2.566 219 A HA 0.702 5.021 4.320 -0.001 0.000 0.297 219 A C -1.224 176.323 177.584 -0.061 0.000 1.059 219 A CA -0.992 50.904 52.037 -0.237 0.000 0.691 219 A CB 1.019 19.562 19.000 -0.762 0.000 1.282 219 A HN 1.163 nan 8.150 nan 0.000 0.401 220 N N -0.322 118.411 118.700 0.054 0.000 2.525 220 N HA 0.693 5.432 4.740 -0.001 0.000 0.270 220 N C -1.661 173.861 175.510 0.020 0.000 1.321 220 N CA -0.707 52.367 53.050 0.039 0.000 0.797 220 N CB 1.955 40.477 38.487 0.058 0.000 1.529 220 N HN 1.010 nan 8.380 nan 0.000 0.491 221 V N -0.352 119.566 119.914 0.006 0.000 2.680 221 V HA 0.895 5.015 4.120 -0.001 0.000 0.309 221 V C 0.674 176.772 176.094 0.007 0.000 1.052 221 V CA -0.311 61.987 62.300 -0.004 0.000 0.908 221 V CB 1.272 33.086 31.823 -0.015 0.000 1.001 221 V HN 0.991 nan 8.190 nan 0.000 0.431 222 G N 3.118 111.923 108.800 0.009 0.000 2.508 222 G HA2 0.213 4.173 3.960 -0.001 0.000 0.278 222 G HA3 0.213 4.173 3.960 -0.001 0.000 0.278 222 G C 0.477 175.381 174.900 0.007 0.000 1.389 222 G CA 0.199 45.306 45.100 0.012 0.000 1.050 222 G HN 0.911 nan 8.290 nan 0.000 0.522 223 K N -0.744 119.661 120.400 0.007 0.000 2.217 223 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 223 K C 1.249 177.854 176.600 0.008 0.000 1.051 223 K CA 1.047 57.338 56.287 0.006 0.000 0.952 223 K CB 0.108 32.611 32.500 0.005 0.000 0.736 223 K HN 0.317 nan 8.250 nan 0.000 0.453 224 E N -0.495 119.711 120.200 0.011 0.000 2.444 224 E HA 0.090 4.440 4.350 -0.001 0.000 0.191 224 E C 0.624 177.232 176.600 0.013 0.000 1.041 224 E CA 0.518 56.926 56.400 0.013 0.000 0.883 224 E CB 1.015 30.724 29.700 0.016 0.000 1.024 224 E HN 0.556 nan 8.360 nan 0.000 0.470 225 G N 2.550 111.355 108.800 0.009 0.000 2.175 225 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 225 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 225 G C -0.151 174.747 174.900 -0.003 0.000 0.982 225 G CA 0.143 45.245 45.100 0.004 0.000 0.641 225 G HN 0.370 nan 8.290 nan 0.000 0.527 226 D N 1.069 121.470 120.400 0.001 0.000 2.339 226 D HA 0.390 5.029 4.640 -0.001 0.000 0.256 226 D C 0.568 176.852 176.300 -0.027 0.000 1.214 226 D CA -0.319 53.677 54.000 -0.006 0.000 0.877 226 D CB 1.901 42.706 40.800 0.008 0.000 1.111 226 D HN 0.134 nan 8.370 nan 0.000 0.478 227 V N 1.290 121.165 119.914 -0.065 0.000 2.785 227 V HA 0.593 4.713 4.120 -0.001 0.000 0.300 227 V C 0.578 176.590 176.094 -0.137 0.000 1.062 227 V CA -0.589 61.646 62.300 -0.109 0.000 1.029 227 V CB 1.238 32.954 31.823 -0.180 0.000 1.024 227 V HN 0.892 nan 8.190 nan 0.000 0.477 228 A N 3.744 126.476 122.820 -0.147 0.000 2.422 228 A HA 0.829 5.148 4.320 -0.001 0.000 0.302 228 A C -1.115 176.223 177.584 -0.410 0.000 1.041 228 A CA -0.484 51.407 52.037 -0.243 0.000 0.708 228 A CB 1.811 20.736 19.000 -0.125 0.000 1.257 228 A HN 0.580 nan 8.150 nan 0.000 0.414 229 V N 1.407 121.002 119.914 -0.533 0.000 2.715 229 V HA 0.666 4.786 4.120 -0.001 0.000 0.310 229 V C -1.316 174.463 176.094 -0.525 0.000 1.054 229 V CA -0.340 61.689 62.300 -0.452 0.000 0.928 229 V CB 1.515 33.139 31.823 -0.331 0.000 1.007 229 V HN 0.705 nan 8.190 nan 0.000 0.437 230 F N 3.253 123.166 119.950 -0.062 0.000 2.646 230 F HA 0.564 5.091 4.527 -0.001 0.000 0.364 230 F C -0.347 175.425 175.800 -0.047 0.000 1.137 230 F CA -0.736 57.295 58.000 0.052 0.000 1.085 230 F CB 0.615 39.586 39.000 -0.050 0.000 1.331 230 F HN 0.222 nan 8.300 nan 0.000 0.472 231 F N 1.528 121.561 119.950 0.137 0.000 2.459 231 F HA 0.656 5.183 4.527 -0.001 0.000 0.346 231 F C 0.948 176.613 175.800 -0.225 0.000 1.128 231 F CA -0.110 57.888 58.000 -0.004 0.000 1.268 231 F CB 1.038 40.064 39.000 0.045 0.000 1.161 231 F HN 0.584 nan 8.300 nan 0.000 0.583 232 G N 1.914 110.683 108.800 -0.051 0.000 2.361 232 G HA2 0.335 4.294 3.960 -0.001 0.000 0.299 232 G HA3 0.335 4.294 3.960 -0.001 0.000 0.299 232 G C -1.809 173.046 174.900 -0.076 0.000 1.544 232 G CA -1.108 43.947 45.100 -0.075 0.000 0.860 232 G HN 0.598 nan 8.290 nan 0.000 0.610 233 L N 0.461 121.756 121.223 0.119 0.000 2.468 233 L HA 0.466 4.806 4.340 -0.001 0.000 0.254 233 L C 1.235 178.183 176.870 0.130 0.000 1.171 233 L CA -0.705 54.260 54.840 0.207 0.000 0.809 233 L CB 1.164 43.354 42.059 0.219 0.000 1.155 233 L HN 0.589 nan 8.230 nan 0.000 0.473 234 S N 0.416 116.244 115.700 0.214 0.000 2.552 234 S HA 0.166 4.635 4.470 -0.001 0.000 0.289 234 S C 0.885 175.530 174.600 0.076 0.000 1.304 234 S CA 0.516 58.804 58.200 0.145 0.000 1.063 234 S CB 0.611 63.920 63.200 0.182 0.000 0.848 234 S HN 1.003 nan 8.310 nan 0.000 0.499 235 G N 2.098 110.919 108.800 0.036 0.000 2.155 235 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 235 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 235 G C 0.758 175.652 174.900 -0.010 0.000 0.983 235 G CA 0.850 45.957 45.100 0.013 0.000 0.676 235 G HN 0.957 nan 8.290 nan 0.000 0.528 236 T N -3.346 111.199 114.554 -0.016 0.000 3.057 236 T HA 0.458 4.807 4.350 -0.001 0.000 0.254 236 T C 2.085 176.740 174.700 -0.075 0.000 1.094 236 T CA 1.614 63.692 62.100 -0.037 0.000 1.088 236 T CB 0.552 69.414 68.868 -0.009 0.000 0.934 236 T HN 2.081 nan 8.240 nan 0.000 0.497 237 G N 0.905 109.652 108.800 -0.088 0.000 2.198 237 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.156 237 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.156 237 G C 0.671 175.468 174.900 -0.173 0.000 1.012 237 G CA 0.229 45.253 45.100 -0.127 0.000 0.692 237 G HN 0.447 nan 8.290 nan 0.000 0.492 238 K N 0.072 120.384 120.400 -0.145 0.000 2.074 238 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 238 K C 2.630 179.076 176.600 -0.256 0.000 1.048 238 K CA 2.334 58.514 56.287 -0.179 0.000 0.926 238 K CB -0.170 32.248 32.500 -0.138 0.000 0.713 238 K HN 0.367 nan 8.250 nan 0.000 0.444 239 T N -0.882 113.561 114.554 -0.184 0.000 2.668 239 T HA -0.138 4.212 4.350 -0.001 0.000 0.258 239 T C 1.895 176.473 174.700 -0.204 0.000 1.051 239 T CA 1.754 63.754 62.100 -0.167 0.000 1.155 239 T CB -0.484 68.327 68.868 -0.096 0.000 0.864 239 T HN 0.370 nan 8.240 nan 0.000 0.413 240 T N 1.658 116.105 114.554 -0.178 0.000 2.803 240 T HA -0.027 4.322 4.350 -0.001 0.000 0.269 240 T C 1.835 176.385 174.700 -0.249 0.000 1.052 240 T CA 0.980 62.975 62.100 -0.175 0.000 1.136 240 T CB -0.480 68.304 68.868 -0.140 0.000 0.864 240 T HN 0.241 nan 8.240 nan 0.000 0.467 241 L N 1.060 122.071 121.223 -0.353 0.000 2.270 241 L HA 0.108 4.448 4.340 -0.001 0.000 0.210 241 L C 2.740 179.167 176.870 -0.738 0.000 1.104 241 L CA 1.140 55.690 54.840 -0.484 0.000 0.804 241 L CB -0.343 41.417 42.059 -0.498 0.000 0.937 241 L HN 0.375 nan 8.230 nan 0.000 0.450 242 S N -2.353 112.850 115.700 -0.829 0.000 2.593 242 S HA 0.006 4.476 4.470 -0.001 0.000 0.217 242 S C 0.904 175.294 174.600 -0.351 0.000 0.966 242 S CA -0.183 57.536 58.200 -0.801 0.000 0.914 242 S CB -0.438 62.355 63.200 -0.679 0.000 0.776 242 S HN 0.180 nan 8.310 nan 0.000 0.523 243 T N 3.704 118.090 114.554 -0.280 0.000 2.863 243 T HA 0.334 4.684 4.350 -0.001 0.000 0.299 243 T C -0.972 173.646 174.700 -0.137 0.000 0.973 243 T CA -0.300 61.703 62.100 -0.162 0.000 0.994 243 T CB 0.341 69.132 68.868 -0.128 0.000 0.961 243 T HN 0.276 nan 8.240 nan 0.000 0.552 244 D N 4.342 124.680 120.400 -0.103 0.000 2.620 244 D HA 0.235 4.875 4.640 -0.001 0.000 0.252 244 D C -1.710 174.559 176.300 -0.052 0.000 1.207 244 D CA -2.294 51.659 54.000 -0.077 0.000 0.884 244 D CB 2.554 43.313 40.800 -0.067 0.000 1.262 244 D HN 0.099 nan 8.370 nan 0.000 0.552 245 P HA -0.132 nan 4.420 nan 0.000 0.222 245 P C 0.580 177.864 177.300 -0.028 0.000 1.142 245 P CA 0.921 63.999 63.100 -0.036 0.000 0.788 245 P CB 0.671 32.349 31.700 -0.036 0.000 0.767 246 E N -0.588 119.596 120.200 -0.026 0.000 2.472 246 E HA 0.101 4.451 4.350 -0.001 0.000 0.196 246 E C 0.608 177.201 176.600 -0.012 0.000 1.033 246 E CA 0.193 56.583 56.400 -0.018 0.000 0.886 246 E CB 0.347 30.037 29.700 -0.016 0.000 0.944 246 E HN 0.395 nan 8.360 nan 0.000 0.492 247 R N 1.381 121.872 120.500 -0.015 0.000 2.352 247 R HA 0.313 4.652 4.340 -0.001 0.000 0.304 247 R C -2.648 173.647 176.300 -0.009 0.000 1.104 247 R CA -1.972 54.125 56.100 -0.005 0.000 0.991 247 R CB 1.354 31.658 30.300 0.007 0.000 1.140 247 R HN -0.169 nan 8.270 nan 0.000 0.540 248 P HA -0.138 nan 4.420 nan 0.000 0.261 248 P C -0.521 176.778 177.300 -0.001 0.000 1.173 248 P CA -0.057 63.041 63.100 -0.003 0.000 0.760 248 P CB 0.455 32.156 31.700 0.001 0.000 0.783 249 L N 4.856 126.077 121.223 -0.002 0.000 2.380 249 L HA 0.161 4.501 4.340 -0.001 0.000 0.273 249 L C 0.845 177.728 176.870 0.022 0.000 1.138 249 L CA 0.494 55.335 54.840 0.001 0.000 0.832 249 L CB 0.154 42.211 42.059 -0.003 0.000 1.124 249 L HN 0.385 nan 8.230 nan 0.000 0.454 250 I N 2.680 123.268 120.570 0.031 0.000 2.685 250 I HA 0.339 4.509 4.170 -0.001 0.000 0.251 250 I C 1.066 177.291 176.117 0.181 0.000 1.102 250 I CA 0.595 61.943 61.300 0.079 0.000 1.442 250 I CB -0.173 37.846 38.000 0.031 0.000 1.194 250 I HN 0.733 nan 8.210 nan 0.000 0.448 251 G N 0.153 109.112 108.800 0.265 0.000 2.660 251 G HA2 0.295 4.254 3.960 -0.001 0.000 0.290 251 G HA3 0.295 4.254 3.960 -0.001 0.000 0.290 251 G C -1.116 173.903 174.900 0.198 0.000 1.432 251 G CA -0.022 45.252 45.100 0.289 0.000 0.807 251 G HN 0.174 nan 8.290 nan 0.000 0.485 252 D N -1.775 118.670 120.400 0.076 0.000 2.474 252 D HA 0.170 4.809 4.640 -0.001 0.000 0.213 252 D C 0.477 176.758 176.300 -0.032 0.000 1.120 252 D CA 0.368 54.367 54.000 -0.001 0.000 0.836 252 D CB 1.477 42.249 40.800 -0.047 0.000 1.019 252 D HN 0.370 nan 8.370 nan 0.000 0.507 253 D N -0.378 119.988 120.400 -0.057 0.000 2.017 253 D HA 0.089 4.729 4.640 -0.001 0.000 0.336 253 D C -0.662 175.481 176.300 -0.261 0.000 1.104 253 D CA 0.233 54.150 54.000 -0.138 0.000 0.965 253 D CB 0.900 41.600 40.800 -0.167 0.000 1.864 253 D HN 0.024 nan 8.370 nan 0.000 0.538 254 E N -0.295 119.613 120.200 -0.486 0.000 2.241 254 E HA 0.520 4.869 4.350 -0.001 0.000 0.263 254 E C -1.307 174.608 176.600 -1.140 0.000 0.882 254 E CA -0.545 55.413 56.400 -0.737 0.000 0.769 254 E CB 1.984 31.221 29.700 -0.772 0.000 1.185 254 E HN 0.195 nan 8.360 nan 0.000 0.415 255 H N 0.133 118.579 119.070 -1.040 0.000 2.980 255 H HA 0.649 5.205 4.556 -0.000 0.000 0.367 255 H C -0.362 174.177 175.328 -1.315 0.000 1.206 255 H CA -0.953 54.405 56.048 -1.150 0.000 1.126 255 H CB 2.120 31.506 29.762 -0.628 0.000 1.838 255 H HN 0.553 nan 8.280 nan 0.000 0.552 256 G N 0.188 108.355 108.800 -1.056 0.000 2.470 256 G HA2 0.303 4.263 3.960 -0.001 0.000 0.320 256 G HA3 0.303 4.263 3.960 -0.001 0.000 0.320 256 G C -1.576 173.118 174.900 -0.344 0.000 1.245 256 G CA -0.537 44.161 45.100 -0.669 0.000 0.935 256 G HN 0.436 nan 8.290 nan 0.000 0.476 257 W N 4.550 125.777 121.300 -0.121 0.000 2.283 257 W HA 0.555 5.215 4.660 -0.001 0.000 0.317 257 W C 0.521 177.136 176.519 0.159 0.000 1.042 257 W CA -1.582 55.813 57.345 0.083 0.000 1.348 257 W CB 0.965 30.612 29.460 0.310 0.000 1.216 257 W HN 0.599 nan 8.180 nan 0.000 0.404 258 S N 2.881 118.911 115.700 0.550 0.000 2.718 258 S HA 0.226 4.696 4.470 -0.001 0.000 0.292 258 S C 0.956 175.846 174.600 0.484 0.000 1.125 258 S CA -0.275 58.164 58.200 0.399 0.000 1.013 258 S CB 1.552 64.957 63.200 0.341 0.000 1.192 258 S HN 0.534 nan 8.310 nan 0.000 0.535 259 E N 0.352 120.796 120.200 0.407 0.000 2.347 259 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 259 E C 0.304 177.231 176.600 0.545 0.000 1.008 259 E CA 1.149 57.809 56.400 0.433 0.000 0.852 259 E CB -0.415 29.469 29.700 0.307 0.000 0.783 259 E HN 0.676 nan 8.360 nan 0.000 0.505 260 D N -0.075 120.558 120.400 0.389 0.000 2.327 260 D HA 0.160 4.800 4.640 -0.001 0.000 0.205 260 D C 1.075 177.235 176.300 -0.234 0.000 0.989 260 D CA 1.107 55.222 54.000 0.192 0.000 0.873 260 D CB 1.156 42.068 40.800 0.186 0.000 0.955 260 D HN 0.366 nan 8.370 nan 0.000 0.515 261 G N 0.219 108.942 108.800 -0.129 0.000 2.480 261 G HA2 0.152 4.111 3.960 -0.001 0.000 0.109 261 G HA3 0.152 4.111 3.960 -0.001 0.000 0.109 261 G C -1.297 173.598 174.900 -0.008 0.000 1.172 261 G CA -0.102 44.777 45.100 -0.368 0.000 1.091 261 G HN 0.271 nan 8.290 nan 0.000 0.464 262 V N -1.227 118.641 119.914 -0.077 0.000 2.914 262 V HA 0.978 5.098 4.120 -0.001 0.000 0.314 262 V C -0.680 175.500 176.094 0.144 0.000 1.084 262 V CA -0.680 61.586 62.300 -0.057 0.000 0.963 262 V CB 1.366 33.022 31.823 -0.277 0.000 1.025 262 V HN 1.918 nan 8.190 nan 0.000 0.432 263 F N 0.315 120.338 119.950 0.122 0.000 2.608 263 F HA 0.585 5.111 4.527 -0.001 0.000 0.309 263 F C -0.716 175.199 175.800 0.192 0.000 1.103 263 F CA -1.125 56.980 58.000 0.175 0.000 0.954 263 F CB 1.433 40.560 39.000 0.212 0.000 1.267 263 F HN 0.776 nan 8.300 nan 0.000 0.444 264 N N 2.112 120.998 118.700 0.310 0.000 2.520 264 N HA 0.155 4.895 4.740 -0.001 0.000 0.273 264 N C 0.130 175.817 175.510 0.294 0.000 1.155 264 N CA -0.549 52.461 53.050 -0.067 0.000 0.967 264 N CB 0.513 38.970 38.487 -0.050 0.000 1.092 264 N HN 0.598 nan 8.380 nan 0.000 0.457 265 F N 1.562 121.453 119.950 -0.098 0.000 2.661 265 F HA 0.126 4.653 4.527 -0.001 0.000 0.298 265 F C 0.636 176.506 175.800 0.117 0.000 1.137 265 F CA 0.476 58.541 58.000 0.108 0.000 1.454 265 F CB -0.361 38.673 39.000 0.056 0.000 1.103 265 F HN 0.522 nan 8.300 nan 0.000 0.577 266 E N -1.833 118.480 120.200 0.189 0.000 2.355 266 E HA 0.591 4.941 4.350 -0.001 0.000 0.261 266 E C 0.576 177.215 176.600 0.064 0.000 0.943 266 E CA -0.451 56.030 56.400 0.135 0.000 0.806 266 E CB 1.225 30.917 29.700 -0.013 0.000 1.286 266 E HN -0.056 nan 8.360 nan 0.000 0.424 267 G N -0.248 108.563 108.800 0.018 0.000 3.735 267 G HA2 0.501 4.460 3.960 -0.001 0.000 0.283 267 G HA3 0.501 4.460 3.960 -0.001 0.000 0.283 267 G C 0.003 174.843 174.900 -0.101 0.000 1.007 267 G CA 0.275 45.363 45.100 -0.021 0.000 0.821 267 G HN 0.510 nan 8.290 nan 0.000 0.505 268 G N -1.344 107.355 108.800 -0.167 0.000 2.663 268 G HA2 0.473 4.433 3.960 -0.001 0.000 0.299 268 G HA3 0.473 4.433 3.960 -0.001 0.000 0.299 268 G C -1.575 173.154 174.900 -0.284 0.000 1.372 268 G CA -0.461 44.493 45.100 -0.244 0.000 0.781 268 G HN 0.243 nan 8.290 nan 0.000 0.491 269 C N -1.154 117.885 119.300 -0.434 0.000 2.707 269 C HA 0.709 5.169 4.460 -0.001 0.000 0.313 269 C C -1.270 173.441 174.990 -0.465 0.000 1.209 269 C CA -0.517 58.222 59.018 -0.465 0.000 1.635 269 C CB 1.443 28.866 27.740 -0.529 0.000 2.206 269 C HN 0.638 nan 8.230 nan 0.000 0.485 270 Y N 2.024 122.092 120.300 -0.386 0.000 2.584 270 Y HA 0.584 5.134 4.550 -0.001 0.000 0.358 270 Y C 0.237 176.060 175.900 -0.130 0.000 1.028 270 Y CA -0.791 57.175 58.100 -0.222 0.000 1.148 270 Y CB 0.021 38.418 38.460 -0.104 0.000 1.126 270 Y HN 0.837 nan 8.280 nan 0.000 0.658 271 A N 3.544 126.268 122.820 -0.160 0.000 2.340 271 A HA 0.484 4.804 4.320 -0.001 0.000 0.268 271 A C -0.167 177.358 177.584 -0.098 0.000 1.100 271 A CA -0.681 51.304 52.037 -0.087 0.000 0.803 271 A CB 0.447 19.473 19.000 0.042 0.000 1.043 271 A HN 0.595 nan 8.150 nan 0.000 0.488 272 K N 0.846 121.208 120.400 -0.063 0.000 2.276 272 K HA 0.346 4.666 4.320 -0.001 0.000 0.283 272 K C 0.336 176.963 176.600 0.046 0.000 1.044 272 K CA -0.127 56.142 56.287 -0.029 0.000 0.944 272 K CB 1.137 33.628 32.500 -0.015 0.000 1.012 272 K HN 0.580 nan 8.250 nan 0.000 0.472 273 V N 0.777 120.756 119.914 0.108 0.000 3.159 273 V HA 0.213 4.333 4.120 -0.001 0.000 0.333 273 V C 0.184 176.443 176.094 0.275 0.000 1.424 273 V CA -0.649 61.779 62.300 0.214 0.000 1.125 273 V CB -0.224 31.839 31.823 0.399 0.000 1.075 273 V HN 0.582 nan 8.190 nan 0.000 0.482 274 I N 2.457 123.130 120.570 0.171 0.000 2.587 274 I HA 0.387 4.557 4.170 -0.001 0.000 0.284 274 I C 1.291 177.508 176.117 0.166 0.000 1.134 274 I CA 0.643 62.041 61.300 0.163 0.000 1.410 274 I CB -0.706 37.355 38.000 0.101 0.000 1.392 274 I HN 0.562 nan 8.210 nan 0.000 0.545 275 R N 3.051 123.678 120.500 0.212 0.000 3.872 275 R HA -0.199 4.141 4.340 -0.001 0.000 0.341 275 R C -0.179 176.219 176.300 0.163 0.000 1.172 275 R CA 0.397 56.608 56.100 0.184 0.000 0.901 275 R CB -2.109 28.264 30.300 0.122 0.000 1.422 275 R HN 0.557 nan 8.270 nan 0.000 0.523 276 L N 1.424 122.759 121.223 0.187 0.000 2.490 276 L HA 0.164 4.503 4.340 -0.001 0.000 0.274 276 L C 0.461 177.268 176.870 -0.106 0.000 1.201 276 L CA 1.207 56.048 54.840 0.002 0.000 0.869 276 L CB 1.018 42.971 42.059 -0.176 0.000 1.123 276 L HN 0.257 nan 8.230 nan 0.000 0.484 277 S N 3.159 118.774 115.700 -0.141 0.000 2.546 277 S HA 0.620 5.090 4.470 -0.001 0.000 0.274 277 S C -2.360 171.945 174.600 -0.491 0.000 1.121 277 S CA -1.097 56.914 58.200 -0.315 0.000 0.887 277 S CB 1.857 64.916 63.200 -0.235 0.000 1.094 277 S HN 0.439 nan 8.310 nan 0.000 0.474 278 P HA -0.031 nan 4.420 nan 0.000 0.218 278 P C 0.777 177.830 177.300 -0.412 0.000 1.149 278 P CA 1.201 63.816 63.100 -0.808 0.000 0.817 278 P CB 0.089 31.250 31.700 -0.899 0.000 0.785 279 E N -1.452 118.494 120.200 -0.423 0.000 2.028 279 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 279 E C 1.917 178.357 176.600 -0.267 0.000 0.988 279 E CA 1.373 57.548 56.400 -0.375 0.000 0.799 279 E CB -1.030 28.352 29.700 -0.531 0.000 0.755 279 E HN 0.513 nan 8.360 nan 0.000 0.447 280 H N -0.439 118.551 119.070 -0.134 0.000 2.415 280 H HA 0.155 4.710 4.556 -0.001 0.000 0.297 280 H C 0.322 175.592 175.328 -0.097 0.000 1.048 280 H CA 0.703 56.690 56.048 -0.103 0.000 1.365 280 H CB 0.381 30.091 29.762 -0.088 0.000 1.421 280 H HN -0.016 nan 8.280 nan 0.000 0.533 281 E N 0.765 120.964 120.200 -0.003 0.000 3.896 281 E HA 0.071 4.420 4.350 -0.001 0.000 0.217 281 E C -1.840 174.740 176.600 -0.033 0.000 1.150 281 E CA -1.396 54.993 56.400 -0.019 0.000 1.338 281 E CB 0.965 30.659 29.700 -0.010 0.000 1.242 281 E HN 0.308 nan 8.360 nan 0.000 0.435 282 P HA -0.264 nan 4.420 nan 0.000 0.215 282 P C 1.261 178.550 177.300 -0.019 0.000 1.163 282 P CA 1.297 64.365 63.100 -0.054 0.000 0.894 282 P CB 0.398 32.057 31.700 -0.069 0.000 0.791 283 L N -1.158 120.044 121.223 -0.035 0.000 2.046 283 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 283 L C 2.902 179.730 176.870 -0.071 0.000 1.077 283 L CA 1.462 56.273 54.840 -0.048 0.000 0.747 283 L CB -0.764 41.269 42.059 -0.043 0.000 0.896 283 L HN -0.089 nan 8.230 nan 0.000 0.432 284 I N -1.553 118.992 120.570 -0.042 0.000 2.353 284 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 284 I C 2.531 178.577 176.117 -0.118 0.000 1.119 284 I CA 1.158 62.428 61.300 -0.050 0.000 1.417 284 I CB -0.277 37.739 38.000 0.027 0.000 1.078 284 I HN 0.176 nan 8.210 nan 0.000 0.421 285 Y N 2.091 122.264 120.300 -0.211 0.000 2.145 285 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 285 Y C 2.523 178.299 175.900 -0.208 0.000 1.145 285 Y CA 1.723 59.654 58.100 -0.281 0.000 1.148 285 Y CB -0.048 38.236 38.460 -0.295 0.000 0.981 285 Y HN -0.041 nan 8.280 nan 0.000 0.507 286 K N -0.283 120.101 120.400 -0.027 0.000 2.026 286 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 286 K C 2.320 178.772 176.600 -0.248 0.000 1.048 286 K CA 1.235 57.462 56.287 -0.100 0.000 0.929 286 K CB -0.449 32.002 32.500 -0.083 0.000 0.713 286 K HN 0.377 nan 8.250 nan 0.000 0.439 287 A N 0.959 123.580 122.820 -0.331 0.000 1.972 287 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 287 A C 2.016 179.292 177.584 -0.514 0.000 1.169 287 A CA 1.805 53.514 52.037 -0.547 0.000 0.635 287 A CB -0.314 18.096 19.000 -0.983 0.000 0.810 287 A HN 0.195 nan 8.150 nan 0.000 0.446 288 S N 0.099 115.580 115.700 -0.366 0.000 2.558 288 S HA 0.040 4.510 4.470 -0.001 0.000 0.217 288 S C 0.794 175.367 174.600 -0.044 0.000 0.975 288 S CA 0.037 58.183 58.200 -0.090 0.000 0.912 288 S CB -0.066 63.126 63.200 -0.013 0.000 0.776 288 S HN 0.595 nan 8.310 nan 0.000 0.526 289 N N 2.710 121.314 118.700 -0.159 0.000 2.538 289 N HA 0.154 4.894 4.740 -0.001 0.000 0.291 289 N C -0.389 175.069 175.510 -0.087 0.000 1.323 289 N CA -0.006 53.017 53.050 -0.045 0.000 0.934 289 N CB 0.573 39.051 38.487 -0.016 0.000 1.255 289 N HN 0.656 nan 8.380 nan 0.000 0.509 290 Q N -1.018 118.718 119.800 -0.106 0.000 2.544 290 Q HA 0.374 4.714 4.340 -0.001 0.000 0.291 290 Q C -0.755 175.251 176.000 0.009 0.000 1.068 290 Q CA -0.869 54.853 55.803 -0.135 0.000 0.785 290 Q CB 1.212 29.750 28.738 -0.334 0.000 1.481 290 Q HN -0.051 nan 8.270 nan 0.000 0.430 291 F N 1.446 121.350 119.950 -0.076 0.000 2.628 291 F HA -0.039 4.487 4.527 -0.000 0.000 0.362 291 F C 0.774 176.653 175.800 0.131 0.000 1.148 291 F CA 1.932 59.939 58.000 0.012 0.000 1.352 291 F CB 0.270 39.266 39.000 -0.007 0.000 1.081 291 F HN 1.016 nan 8.300 nan 0.000 0.605 292 E N 0.238 119.975 120.200 -0.773 0.000 4.209 292 E HA -0.209 4.141 4.350 -0.001 0.000 0.398 292 E C -0.069 176.450 176.600 -0.135 0.000 0.551 292 E CA 0.608 56.745 56.400 -0.439 0.000 1.443 292 E CB -1.462 28.189 29.700 -0.083 0.000 1.896 292 E HN 0.745 nan 8.360 nan 0.000 0.371 293 A N 1.071 123.904 122.820 0.022 0.000 2.407 293 A HA 0.558 4.878 4.320 -0.001 0.000 0.248 293 A C 0.095 177.693 177.584 0.023 0.000 1.082 293 A CA 0.206 52.311 52.037 0.113 0.000 0.785 293 A CB 0.293 19.414 19.000 0.202 0.000 1.020 293 A HN 0.228 nan 8.150 nan 0.000 0.489 294 I N 2.076 122.688 120.570 0.069 0.000 2.389 294 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 294 I C -0.781 175.352 176.117 0.026 0.000 0.999 294 I CA -0.170 61.134 61.300 0.008 0.000 1.129 294 I CB 1.563 39.613 38.000 0.083 0.000 1.288 294 I HN 0.457 nan 8.210 nan 0.000 0.444 295 L N 6.507 127.690 121.223 -0.066 0.000 2.264 295 L HA 0.407 4.746 4.340 -0.001 0.000 0.287 295 L C 0.140 176.925 176.870 -0.141 0.000 1.039 295 L CA -0.302 54.502 54.840 -0.059 0.000 0.829 295 L CB 1.021 43.017 42.059 -0.105 0.000 1.211 295 L HN 0.618 nan 8.230 nan 0.000 0.427 296 E N 5.120 125.275 120.200 -0.075 0.000 2.081 296 E HA 0.132 4.482 4.350 -0.001 0.000 0.281 296 E C -0.107 176.470 176.600 -0.039 0.000 0.986 296 E CA -0.248 56.103 56.400 -0.083 0.000 0.796 296 E CB 0.399 30.109 29.700 0.017 0.000 1.085 296 E HN 0.593 nan 8.360 nan 0.000 0.398 297 N N 1.326 119.986 118.700 -0.068 0.000 2.878 297 N HA -0.171 4.569 4.740 -0.001 0.000 0.247 297 N C 0.112 175.580 175.510 -0.070 0.000 1.021 297 N CA 1.046 54.072 53.050 -0.040 0.000 0.873 297 N CB -1.924 36.579 38.487 0.027 0.000 1.128 297 N HN 0.407 nan 8.380 nan 0.000 0.571 298 V N -2.113 117.726 119.914 -0.125 0.000 3.185 298 V HA 0.514 4.633 4.120 -0.001 0.000 0.305 298 V C 1.131 177.113 176.094 -0.187 0.000 1.090 298 V CA -0.601 61.587 62.300 -0.188 0.000 1.107 298 V CB 1.530 33.141 31.823 -0.354 0.000 1.061 298 V HN -0.060 nan 8.190 nan 0.000 0.480 299 V N 3.223 123.020 119.914 -0.195 0.000 2.439 299 V HA 0.519 4.639 4.120 -0.001 0.000 0.282 299 V C 0.027 176.000 176.094 -0.202 0.000 1.039 299 V CA -0.257 61.950 62.300 -0.156 0.000 0.913 299 V CB 1.372 33.131 31.823 -0.108 0.000 0.983 299 V HN 0.855 nan 8.190 nan 0.000 0.460 300 V N 5.820 125.636 119.914 -0.163 0.000 2.531 300 V HA 0.465 4.585 4.120 -0.001 0.000 0.301 300 V C 0.009 176.041 176.094 -0.103 0.000 1.034 300 V CA -0.803 61.402 62.300 -0.158 0.000 0.865 300 V CB 1.952 33.680 31.823 -0.158 0.000 0.995 300 V HN 0.957 nan 8.190 nan 0.000 0.424 301 N N 9.003 127.649 118.700 -0.091 0.000 2.434 301 N HA 0.131 4.871 4.740 -0.001 0.000 0.268 301 N C -1.344 174.135 175.510 -0.051 0.000 1.256 301 N CA -0.969 52.043 53.050 -0.062 0.000 0.914 301 N CB 1.700 40.154 38.487 -0.055 0.000 1.088 301 N HN 0.500 nan 8.380 nan 0.000 0.478 302 P HA -0.163 nan 4.420 nan 0.000 0.217 302 P C 0.434 177.720 177.300 -0.023 0.000 1.148 302 P CA 1.388 64.469 63.100 -0.033 0.000 0.828 302 P CB 0.587 32.270 31.700 -0.027 0.000 0.783 303 E N -0.160 120.027 120.200 -0.022 0.000 2.099 303 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 303 E C 2.260 178.853 176.600 -0.012 0.000 0.962 303 E CA 1.304 57.695 56.400 -0.015 0.000 0.826 303 E CB -0.671 29.020 29.700 -0.014 0.000 0.788 303 E HN 0.341 nan 8.360 nan 0.000 0.461 304 S N 0.331 116.019 115.700 -0.020 0.000 2.496 304 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 304 S C 0.945 175.537 174.600 -0.012 0.000 0.996 304 S CA 0.011 58.198 58.200 -0.021 0.000 0.927 304 S CB 0.146 63.322 63.200 -0.039 0.000 0.774 304 S HN 0.012 nan 8.310 nan 0.000 0.524 305 R N 0.476 120.965 120.500 -0.019 0.000 3.863 305 R HA -0.076 4.263 4.340 -0.001 0.000 0.313 305 R C -0.885 175.406 176.300 -0.015 0.000 1.202 305 R CA 0.650 56.742 56.100 -0.014 0.000 0.852 305 R CB -2.057 28.253 30.300 0.017 0.000 1.292 305 R HN 0.475 nan 8.270 nan 0.000 0.519 306 R N 0.183 120.652 120.500 -0.051 0.000 2.357 306 R HA 0.353 4.692 4.340 -0.001 0.000 0.296 306 R C 0.318 176.542 176.300 -0.127 0.000 1.052 306 R CA -0.682 55.374 56.100 -0.074 0.000 0.988 306 R CB 0.916 31.155 30.300 -0.102 0.000 1.025 306 R HN -0.124 nan 8.270 nan 0.000 0.469 307 V N 4.250 124.045 119.914 -0.199 0.000 2.530 307 V HA 0.036 4.156 4.120 -0.001 0.000 0.282 307 V C 0.517 176.312 176.094 -0.499 0.000 1.048 307 V CA -0.273 61.728 62.300 -0.497 0.000 0.997 307 V CB 1.262 32.469 31.823 -1.027 0.000 0.987 307 V HN 0.459 nan 8.190 nan 0.000 0.477 308 Q N 4.390 123.959 119.800 -0.385 0.000 2.673 308 Q HA 0.140 4.480 4.340 -0.001 0.000 0.224 308 Q C 0.515 176.404 176.000 -0.186 0.000 1.226 308 Q CA -0.097 55.595 55.803 -0.186 0.000 1.019 308 Q CB 0.350 29.026 28.738 -0.104 0.000 1.312 308 Q HN 0.851 nan 8.270 nan 0.000 0.566 309 W N 0.873 122.196 121.300 0.039 0.000 2.341 309 W HA -0.183 4.477 4.660 -0.000 0.000 0.283 309 W C 0.843 177.388 176.519 0.042 0.000 1.215 309 W CA 0.975 58.351 57.345 0.051 0.000 1.211 309 W CB 0.138 29.655 29.460 0.096 0.000 1.131 309 W HN 0.463 nan 8.180 nan 0.000 0.552 310 D N -1.238 119.289 120.400 0.211 0.000 2.333 310 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 310 D C 0.152 176.499 176.300 0.078 0.000 0.984 310 D CA 0.887 54.971 54.000 0.139 0.000 0.873 310 D CB -0.308 40.560 40.800 0.115 0.000 0.935 310 D HN -0.089 nan 8.370 nan 0.000 0.521 311 D N 1.010 121.434 120.400 0.041 0.000 2.338 311 D HA 0.010 4.649 4.640 -0.001 0.000 0.255 311 D C -0.159 176.146 176.300 0.008 0.000 1.237 311 D CA -0.170 53.837 54.000 0.012 0.000 0.883 311 D CB 0.637 41.426 40.800 -0.018 0.000 1.087 311 D HN 0.042 nan 8.370 nan 0.000 0.485 312 D N 1.143 121.555 120.400 0.019 0.000 2.491 312 D HA 0.059 4.698 4.640 -0.001 0.000 0.228 312 D C 1.093 177.397 176.300 0.007 0.000 1.183 312 D CA -0.348 53.663 54.000 0.018 0.000 0.827 312 D CB 0.249 41.068 40.800 0.033 0.000 0.989 312 D HN 0.040 nan 8.370 nan 0.000 0.494 313 S N 0.729 116.427 115.700 -0.003 0.000 2.368 313 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 313 S C 1.675 176.270 174.600 -0.009 0.000 1.044 313 S CA 1.473 59.669 58.200 -0.007 0.000 1.062 313 S CB -0.000 63.190 63.200 -0.016 0.000 0.931 313 S HN 0.407 nan 8.310 nan 0.000 0.440 314 K N -0.475 119.918 120.400 -0.013 0.000 1.967 314 K HA 0.024 4.344 4.320 -0.001 0.000 0.212 314 K C 1.111 177.710 176.600 -0.003 0.000 1.044 314 K CA 1.202 57.483 56.287 -0.010 0.000 0.942 314 K CB -0.207 32.286 32.500 -0.010 0.000 0.726 314 K HN 0.354 nan 8.250 nan 0.000 0.440 315 T N -1.196 113.361 114.554 0.006 0.000 2.821 315 T HA 0.110 4.460 4.350 -0.001 0.000 0.306 315 T C -0.428 174.285 174.700 0.022 0.000 1.313 315 T CA -0.730 61.377 62.100 0.011 0.000 1.012 315 T CB 1.793 70.670 68.868 0.014 0.000 1.298 315 T HN 0.019 nan 8.240 nan 0.000 0.502 316 E N 1.233 121.448 120.200 0.025 0.000 2.435 316 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 316 E C 0.588 177.212 176.600 0.040 0.000 1.029 316 E CA 0.357 56.779 56.400 0.037 0.000 0.865 316 E CB 0.101 29.824 29.700 0.039 0.000 0.833 316 E HN 0.499 nan 8.360 nan 0.000 0.510 317 N N 1.372 120.093 118.700 0.034 0.000 2.575 317 N HA -0.032 4.707 4.740 -0.001 0.000 0.275 317 N C -0.869 174.674 175.510 0.055 0.000 1.202 317 N CA -0.047 53.028 53.050 0.041 0.000 0.945 317 N CB -0.021 38.484 38.487 0.031 0.000 1.247 317 N HN -0.105 nan 8.380 nan 0.000 0.510 318 T N -0.969 113.613 114.554 0.047 0.000 2.928 318 T HA 0.280 4.629 4.350 -0.001 0.000 0.305 318 T C 0.261 174.971 174.700 0.016 0.000 1.035 318 T CA -0.380 61.745 62.100 0.041 0.000 1.145 318 T CB 0.941 69.836 68.868 0.046 0.000 0.963 318 T HN 0.054 nan 8.240 nan 0.000 0.545 319 R N 1.537 122.025 120.500 -0.019 0.000 2.892 319 R HA 0.736 5.076 4.340 -0.001 0.000 0.265 319 R C -0.705 175.599 176.300 0.007 0.000 1.025 319 R CA -0.964 55.062 56.100 -0.123 0.000 0.982 319 R CB 1.868 31.896 30.300 -0.452 0.000 1.185 319 R HN 0.697 nan 8.270 nan 0.000 0.484 320 S N -0.007 115.709 115.700 0.028 0.000 2.561 320 S HA 0.364 4.834 4.470 -0.001 0.000 0.303 320 S C -1.060 173.621 174.600 0.135 0.000 1.110 320 S CA -0.439 57.864 58.200 0.171 0.000 1.034 320 S CB 1.087 64.466 63.200 0.297 0.000 1.010 320 S HN 0.535 nan 8.310 nan 0.000 0.482 321 S N 4.289 120.105 115.700 0.194 0.000 2.449 321 S HA 0.846 5.315 4.470 -0.001 0.000 0.310 321 S C -1.393 173.207 174.600 -0.000 0.000 1.096 321 S CA -0.467 57.785 58.200 0.086 0.000 1.095 321 S CB 0.394 63.773 63.200 0.297 0.000 1.007 321 S HN 0.844 nan 8.310 nan 0.000 0.474 322 Y N 0.941 121.184 120.300 -0.095 0.000 2.604 322 Y HA 0.662 5.212 4.550 -0.000 0.000 0.331 322 Y C -3.450 172.239 175.900 -0.351 0.000 1.158 322 Y CA -2.666 55.282 58.100 -0.253 0.000 1.056 322 Y CB -0.078 38.293 38.460 -0.148 0.000 1.330 322 Y HN 0.371 nan 8.280 nan 0.000 0.457 323 P HA 0.240 nan 4.420 nan 0.000 0.269 323 P C 0.917 178.190 177.300 -0.044 0.000 1.209 323 P CA 0.023 62.982 63.100 -0.236 0.000 0.776 323 P CB 0.920 32.445 31.700 -0.291 0.000 0.876 324 I N 1.700 122.261 120.570 -0.016 0.000 2.530 324 I HA -0.282 3.888 4.170 -0.001 0.000 0.257 324 I C 1.953 178.119 176.117 0.081 0.000 1.179 324 I CA 1.412 62.749 61.300 0.061 0.000 1.440 324 I CB -0.451 37.558 38.000 0.015 0.000 1.087 324 I HN 0.399 nan 8.210 nan 0.000 0.440 325 A N -0.362 122.492 122.820 0.056 0.000 2.172 325 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 325 A C 1.841 179.532 177.584 0.177 0.000 1.154 325 A CA 1.189 53.280 52.037 0.090 0.000 0.701 325 A CB -0.705 18.343 19.000 0.080 0.000 0.789 325 A HN 0.378 nan 8.150 nan 0.000 0.465 326 H N -0.615 118.456 119.070 0.002 0.000 2.502 326 H HA 0.228 4.784 4.556 -0.000 0.000 0.283 326 H C 0.431 175.675 175.328 -0.141 0.000 1.015 326 H CA 0.226 56.215 56.048 -0.098 0.000 1.298 326 H CB -0.166 29.471 29.762 -0.208 0.000 1.411 326 H HN 0.342 nan 8.280 nan 0.000 0.556 327 L N 0.779 122.034 121.223 0.054 0.000 2.326 327 L HA 0.131 4.471 4.340 -0.001 0.000 0.278 327 L C 1.412 178.288 176.870 0.009 0.000 1.092 327 L CA 0.037 54.880 54.840 0.005 0.000 0.810 327 L CB 1.471 43.564 42.059 0.058 0.000 1.153 327 L HN 0.162 nan 8.230 nan 0.000 0.439 328 E N 1.556 121.747 120.200 -0.015 0.000 2.472 328 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 328 E C 0.372 176.967 176.600 -0.008 0.000 1.033 328 E CA 0.057 56.450 56.400 -0.012 0.000 0.886 328 E CB 0.463 30.148 29.700 -0.026 0.000 0.944 328 E HN 0.525 nan 8.360 nan 0.000 0.492 329 N N 0.762 119.458 118.700 -0.007 0.000 2.908 329 N HA 0.089 4.829 4.740 -0.001 0.000 0.316 329 N C -1.064 174.446 175.510 0.001 0.000 1.619 329 N CA -0.322 52.724 53.050 -0.007 0.000 1.045 329 N CB 0.864 39.341 38.487 -0.016 0.000 1.357 329 N HN 0.016 nan 8.380 nan 0.000 0.501 330 V N -2.099 117.820 119.914 0.008 0.000 3.074 330 V HA 0.643 4.762 4.120 -0.001 0.000 0.314 330 V C -0.088 176.016 176.094 0.015 0.000 1.117 330 V CA -0.942 61.368 62.300 0.016 0.000 1.014 330 V CB 1.707 33.546 31.823 0.028 0.000 1.057 330 V HN -0.167 nan 8.190 nan 0.000 0.438 331 V N 3.553 123.479 119.914 0.020 0.000 2.338 331 V HA 0.251 4.371 4.120 -0.001 0.000 0.255 331 V C 1.458 177.564 176.094 0.021 0.000 1.082 331 V CA -0.096 62.216 62.300 0.020 0.000 0.951 331 V CB -0.019 31.820 31.823 0.026 0.000 1.102 331 V HN 1.029 nan 8.190 nan 0.000 0.489 332 E N 2.899 123.106 120.200 0.012 0.000 2.108 332 E HA -0.269 4.081 4.350 -0.001 0.000 0.203 332 E C 2.375 178.970 176.600 -0.007 0.000 1.022 332 E CA 1.843 58.243 56.400 0.001 0.000 0.823 332 E CB -0.466 29.231 29.700 -0.005 0.000 0.744 332 E HN 0.857 nan 8.360 nan 0.000 0.456 333 S N -0.202 115.500 115.700 0.003 0.000 2.370 333 S HA -0.099 4.371 4.470 -0.001 0.000 0.226 333 S C 1.805 176.424 174.600 0.033 0.000 1.033 333 S CA 1.961 60.164 58.200 0.006 0.000 1.011 333 S CB -0.507 62.711 63.200 0.029 0.000 0.852 333 S HN 0.499 nan 8.310 nan 0.000 0.457 334 G N -0.292 108.546 108.800 0.063 0.000 2.136 334 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.242 334 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.242 334 G C -0.045 174.965 174.900 0.184 0.000 0.989 334 G CA 0.074 45.242 45.100 0.112 0.000 0.682 334 G HN 1.102 nan 8.290 nan 0.000 0.522 335 V N -0.631 119.370 119.914 0.145 0.000 2.841 335 V HA 0.975 5.095 4.120 -0.001 0.000 0.310 335 V C 0.275 176.421 176.094 0.086 0.000 1.090 335 V CA -0.023 62.380 62.300 0.171 0.000 0.930 335 V CB 1.715 33.645 31.823 0.177 0.000 1.014 335 V HN 1.620 nan 8.190 nan 0.000 0.425 336 A N 2.178 125.029 122.820 0.052 0.000 2.529 336 A HA 0.967 5.287 4.320 -0.001 0.000 0.296 336 A C 0.150 177.684 177.584 -0.083 0.000 1.205 336 A CA -0.059 51.969 52.037 -0.014 0.000 0.671 336 A CB 0.905 19.884 19.000 -0.034 0.000 1.301 336 A HN 1.339 nan 8.150 nan 0.000 0.450 337 G N -1.238 107.494 108.800 -0.113 0.000 2.525 337 G HA2 0.471 4.430 3.960 -0.001 0.000 0.276 337 G HA3 0.471 4.430 3.960 -0.001 0.000 0.276 337 G C -0.195 174.516 174.900 -0.315 0.000 1.388 337 G CA -0.212 44.762 45.100 -0.210 0.000 1.050 337 G HN 0.837 nan 8.290 nan 0.000 0.520 338 H N 0.006 119.008 119.070 -0.113 0.000 2.615 338 H HA 0.298 4.854 4.556 -0.001 0.000 0.363 338 H C -2.045 173.100 175.328 -0.305 0.000 1.148 338 H CA -0.922 54.976 56.048 -0.250 0.000 1.401 338 H CB 0.630 30.235 29.762 -0.262 0.000 1.461 338 H HN 0.145 nan 8.280 nan 0.000 0.588 339 P HA 0.030 nan 4.420 nan 0.000 0.269 339 P C 0.167 177.365 177.300 -0.169 0.000 1.263 339 P CA -0.140 62.711 63.100 -0.415 0.000 0.813 339 P CB 0.637 31.844 31.700 -0.821 0.000 0.868 340 R N 2.431 122.866 120.500 -0.109 0.000 2.276 340 R HA 0.341 4.681 4.340 -0.001 0.000 0.196 340 R C 0.551 176.804 176.300 -0.079 0.000 0.961 340 R CA 0.042 56.116 56.100 -0.043 0.000 1.024 340 R CB -0.121 30.172 30.300 -0.012 0.000 0.940 340 R HN 0.409 nan 8.270 nan 0.000 0.480 341 A N 0.698 123.425 122.820 -0.155 0.000 2.517 341 A HA 0.675 4.995 4.320 -0.001 0.000 0.297 341 A C -1.043 176.296 177.584 -0.409 0.000 1.050 341 A CA -0.621 51.257 52.037 -0.266 0.000 0.694 341 A CB 1.422 20.304 19.000 -0.196 0.000 1.277 341 A HN 0.083 nan 8.150 nan 0.000 0.400 342 I N 1.731 121.978 120.570 -0.538 0.000 2.466 342 I HA 0.512 4.682 4.170 -0.001 0.000 0.289 342 I C -1.451 174.278 176.117 -0.646 0.000 1.026 342 I CA -0.348 60.701 61.300 -0.418 0.000 1.078 342 I CB 1.855 39.749 38.000 -0.176 0.000 1.249 342 I HN 0.566 nan 8.210 nan 0.000 0.429 343 F N 5.390 125.236 119.950 -0.174 0.000 2.482 343 F HA 0.513 5.040 4.527 -0.001 0.000 0.331 343 F C -0.461 175.427 175.800 0.147 0.000 1.115 343 F CA -0.641 57.308 58.000 -0.085 0.000 0.955 343 F CB 1.343 40.312 39.000 -0.052 0.000 1.136 343 F HN 0.147 nan 8.300 nan 0.000 0.452 344 F N 4.122 124.150 119.950 0.130 0.000 2.334 344 F HA 0.393 4.920 4.527 -0.000 0.000 0.367 344 F C -0.072 175.656 175.800 -0.120 0.000 1.115 344 F CA -1.572 56.351 58.000 -0.129 0.000 1.116 344 F CB 0.650 39.649 39.000 -0.001 0.000 1.230 344 F HN 0.190 nan 8.300 nan 0.000 0.484 345 L N 3.031 124.241 121.223 -0.021 0.000 2.315 345 L HA 0.308 4.647 4.340 -0.001 0.000 0.283 345 L C 0.524 177.397 176.870 0.004 0.000 1.089 345 L CA -0.207 54.634 54.840 0.001 0.000 0.833 345 L CB 0.853 42.908 42.059 -0.007 0.000 1.170 345 L HN 0.507 nan 8.230 nan 0.000 0.442 346 S N 2.670 118.419 115.700 0.082 0.000 2.530 346 S HA 0.590 5.060 4.470 -0.001 0.000 0.322 346 S C 0.183 174.800 174.600 0.028 0.000 1.085 346 S CA -0.612 57.667 58.200 0.130 0.000 1.096 346 S CB 1.349 64.702 63.200 0.255 0.000 0.988 346 S HN 0.660 nan 8.310 nan 0.000 0.466 347 A N 4.272 127.084 122.820 -0.012 0.000 3.056 347 A HA 0.262 4.582 4.320 -0.001 0.000 0.274 347 A C 0.128 177.766 177.584 0.090 0.000 1.661 347 A CA -0.476 51.569 52.037 0.013 0.000 1.363 347 A CB -0.597 18.428 19.000 0.041 0.000 1.139 347 A HN 0.797 nan 8.150 nan 0.000 0.598 348 D N 2.304 122.780 120.400 0.127 0.000 2.359 348 D HA 0.224 4.864 4.640 -0.001 0.000 0.273 348 D C 1.040 177.598 176.300 0.430 0.000 1.362 348 D CA 0.654 54.797 54.000 0.239 0.000 1.010 348 D CB 0.475 41.511 40.800 0.393 0.000 1.090 348 D HN 0.398 nan 8.370 nan 0.000 0.521 349 A N 4.151 127.096 122.820 0.209 0.000 2.310 349 A HA -0.016 4.304 4.320 -0.001 0.000 0.230 349 A C 0.206 177.920 177.584 0.216 0.000 1.294 349 A CA 0.058 52.136 52.037 0.069 0.000 0.898 349 A CB -0.301 18.495 19.000 -0.339 0.000 0.917 349 A HN 0.579 nan 8.150 nan 0.000 0.491 350 Y N -1.286 119.229 120.300 0.360 0.000 2.527 350 Y HA 0.304 4.854 4.550 -0.001 0.000 0.247 350 Y C 1.697 177.913 175.900 0.527 0.000 1.138 350 Y CA -0.824 57.510 58.100 0.391 0.000 1.228 350 Y CB -0.278 38.409 38.460 0.377 0.000 1.252 350 Y HN 0.427 nan 8.280 nan 0.000 0.531 351 G N 0.826 110.022 108.800 0.660 0.000 2.379 351 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.297 351 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.297 351 G C 0.886 176.262 174.900 0.793 0.000 1.004 351 G CA 0.937 46.447 45.100 0.684 0.000 0.921 351 G HN 0.270 nan 8.290 nan 0.000 0.511 352 V N -0.398 119.835 119.914 0.532 0.000 2.690 352 V HA 0.256 4.375 4.120 -0.001 0.000 0.240 352 V C 1.888 178.159 176.094 0.295 0.000 1.078 352 V CA 0.846 63.330 62.300 0.306 0.000 1.102 352 V CB -0.178 31.733 31.823 0.147 0.000 0.800 352 V HN 0.405 nan 8.190 nan 0.000 0.479 353 L N 2.900 124.245 121.223 0.203 0.000 2.461 353 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 353 L C -2.007 174.894 176.870 0.051 0.000 1.197 353 L CA -1.355 53.519 54.840 0.057 0.000 0.836 353 L CB 0.029 42.101 42.059 0.022 0.000 1.105 353 L HN 0.152 nan 8.230 nan 0.000 0.477 354 P HA 0.152 nan 4.420 nan 0.000 0.274 354 P C -2.288 174.880 177.300 -0.219 0.000 1.237 354 P CA -1.593 61.473 63.100 -0.055 0.000 0.793 354 P CB 0.190 31.873 31.700 -0.029 0.000 0.977 355 P HA -0.065 nan 4.420 nan 0.000 0.216 355 P C 0.612 177.722 177.300 -0.317 0.000 1.154 355 P CA 1.685 64.465 63.100 -0.532 0.000 0.865 355 P CB 0.176 31.680 31.700 -0.327 0.000 0.789 356 I N -3.565 116.888 120.570 -0.195 0.000 2.828 356 I HA 0.587 4.756 4.170 -0.001 0.000 0.295 356 I C -2.099 173.942 176.117 -0.126 0.000 1.459 356 I CA -1.291 59.928 61.300 -0.136 0.000 1.015 356 I CB 1.966 39.922 38.000 -0.074 0.000 1.345 356 I HN -0.186 nan 8.210 nan 0.000 0.449 357 A N 6.150 128.875 122.820 -0.158 0.000 2.488 357 A HA 0.681 5.001 4.320 -0.001 0.000 0.298 357 A C -1.142 176.404 177.584 -0.062 0.000 1.044 357 A CA -0.679 51.246 52.037 -0.186 0.000 0.693 357 A CB 1.789 20.323 19.000 -0.776 0.000 1.272 357 A HN 0.818 nan 8.150 nan 0.000 0.402 358 R N 1.849 122.393 120.500 0.073 0.000 2.441 358 R HA 0.659 4.999 4.340 -0.001 0.000 0.284 358 R C -1.186 175.010 176.300 -0.172 0.000 1.070 358 R CA -0.202 55.784 56.100 -0.190 0.000 1.047 358 R CB 0.396 30.566 30.300 -0.218 0.000 1.016 358 R HN 0.672 nan 8.270 nan 0.000 0.477 359 L N 2.575 123.644 121.223 -0.257 0.000 2.333 359 L HA 0.445 4.785 4.340 -0.001 0.000 0.269 359 L C -0.066 176.738 176.870 -0.109 0.000 1.010 359 L CA -0.986 53.803 54.840 -0.084 0.000 0.818 359 L CB 2.196 44.244 42.059 -0.018 0.000 1.306 359 L HN 0.847 nan 8.230 nan 0.000 0.430 360 S N 0.259 115.950 115.700 -0.015 0.000 2.687 360 S HA 0.446 4.916 4.470 -0.001 0.000 0.283 360 S C -2.138 172.461 174.600 -0.002 0.000 1.170 360 S CA -1.364 56.814 58.200 -0.036 0.000 1.008 360 S CB 1.572 64.761 63.200 -0.019 0.000 1.026 360 S HN 0.370 nan 8.310 nan 0.000 0.541 361 P HA -0.175 nan 4.420 nan 0.000 0.218 361 P C 0.857 178.182 177.300 0.042 0.000 1.152 361 P CA 1.533 64.631 63.100 -0.003 0.000 0.857 361 P CB 0.020 31.704 31.700 -0.026 0.000 0.787 362 E N -0.581 119.645 120.200 0.042 0.000 2.046 362 E HA -0.139 4.211 4.350 -0.001 0.000 0.190 362 E C 1.956 178.622 176.600 0.111 0.000 0.982 362 E CA 1.089 57.525 56.400 0.061 0.000 0.800 362 E CB -0.709 29.004 29.700 0.022 0.000 0.756 362 E HN 0.407 nan 8.360 nan 0.000 0.449 363 E N 0.573 120.853 120.200 0.134 0.000 2.150 363 E HA -0.101 4.249 4.350 -0.001 0.000 0.193 363 E C 2.030 178.897 176.600 0.444 0.000 0.985 363 E CA 0.801 57.349 56.400 0.246 0.000 0.814 363 E CB -0.143 29.765 29.700 0.346 0.000 0.752 363 E HN 0.257 nan 8.360 nan 0.000 0.466 364 A N 1.193 124.221 122.820 0.347 0.000 1.908 364 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 364 A C 2.157 180.065 177.584 0.540 0.000 1.181 364 A CA 1.478 53.779 52.037 0.441 0.000 0.627 364 A CB -0.425 18.682 19.000 0.179 0.000 0.818 364 A HN 0.148 nan 8.150 nan 0.000 0.445 365 M N -2.629 117.177 119.600 0.342 0.000 2.254 365 M HA -0.054 4.426 4.480 -0.001 0.000 0.265 365 M C 2.192 178.685 176.300 0.322 0.000 1.066 365 M CA 1.424 56.917 55.300 0.321 0.000 1.123 365 M CB -0.325 32.399 32.600 0.206 0.000 1.388 365 M HN 0.613 nan 8.290 nan 0.000 0.425 366 Y N -0.066 120.306 120.300 0.120 0.000 2.200 366 Y HA -0.251 4.299 4.550 -0.000 0.000 0.290 366 Y C 1.750 177.642 175.900 -0.012 0.000 1.137 366 Y CA 1.703 59.749 58.100 -0.090 0.000 1.163 366 Y CB -0.240 37.945 38.460 -0.459 0.000 0.988 366 Y HN 0.097 nan 8.280 nan 0.000 0.518 367 Y N -1.764 118.856 120.300 0.534 0.000 2.457 367 Y HA -0.106 4.444 4.550 -0.001 0.000 0.292 367 Y C 2.086 178.140 175.900 0.256 0.000 1.125 367 Y CA 0.896 59.323 58.100 0.546 0.000 1.254 367 Y CB -0.760 38.132 38.460 0.721 0.000 1.012 367 Y HN 0.265 nan 8.280 nan 0.000 0.555 368 F N -0.044 119.973 119.950 0.111 0.000 2.128 368 F HA -0.128 4.398 4.527 -0.000 0.000 0.295 368 F C 1.854 177.476 175.800 -0.298 0.000 1.100 368 F CA 1.318 59.160 58.000 -0.263 0.000 1.260 368 F CB -0.713 38.196 39.000 -0.151 0.000 1.009 368 F HN -0.068 nan 8.300 nan 0.000 0.476 369 L N -0.575 120.485 121.223 -0.272 0.000 2.046 369 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 369 L C 2.535 179.101 176.870 -0.505 0.000 1.077 369 L CA 1.554 56.082 54.840 -0.520 0.000 0.747 369 L CB -0.827 41.007 42.059 -0.375 0.000 0.896 369 L HN 0.087 nan 8.230 nan 0.000 0.432 370 S N -0.244 115.322 115.700 -0.224 0.000 2.356 370 S HA -0.113 4.356 4.470 -0.001 0.000 0.223 370 S C 1.504 176.047 174.600 -0.095 0.000 1.032 370 S CA 1.000 59.201 58.200 0.003 0.000 1.005 370 S CB -0.635 62.728 63.200 0.272 0.000 0.867 370 S HN 0.648 nan 8.310 nan 0.000 0.449 371 G N 1.028 109.537 108.800 -0.484 0.000 2.305 371 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.287 371 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.287 371 G C -0.093 174.518 174.900 -0.482 0.000 1.036 371 G CA 0.380 44.826 45.100 -1.090 0.000 0.887 371 G HN 0.592 nan 8.290 nan 0.000 0.505 372 Y N 1.617 121.752 120.300 -0.275 0.000 2.677 372 Y HA 0.448 4.998 4.550 -0.001 0.000 0.335 372 Y C 0.863 176.725 175.900 -0.063 0.000 1.162 372 Y CA 1.229 59.092 58.100 -0.394 0.000 1.483 372 Y CB 0.471 38.736 38.460 -0.326 0.000 1.209 372 Y HN 0.244 nan 8.280 nan 0.000 0.528 373 T N 3.324 117.418 114.554 -0.767 0.000 2.611 373 T HA 0.839 5.189 4.350 -0.001 0.000 0.269 373 T C -1.326 173.045 174.700 -0.549 0.000 1.032 373 T CA -0.263 61.533 62.100 -0.507 0.000 1.178 373 T CB 0.483 69.323 68.868 -0.048 0.000 1.651 373 T HN 0.670 nan 8.240 nan 0.000 0.456 374 A N 0.004 122.678 122.820 -0.243 0.000 2.594 374 A HA 0.862 5.182 4.320 -0.001 0.000 0.291 374 A C -1.067 176.469 177.584 -0.081 0.000 1.105 374 A CA -0.691 51.235 52.037 -0.185 0.000 0.694 374 A CB 1.512 20.445 19.000 -0.112 0.000 1.291 374 A HN 0.615 nan 8.150 nan 0.000 0.410 385 E N 1.937 122.122 120.200 -0.025 0.000 6.621 385 E HA -0.082 4.268 4.350 -0.001 0.000 0.289 385 E C -2.560 173.921 176.600 -0.199 0.000 1.257 385 E CA 0.457 56.816 56.400 -0.069 0.000 1.311 385 E CB -0.058 29.644 29.700 0.004 0.000 0.936 385 E HN 0.489 nan 8.360 nan 0.000 0.298 386 P HA -0.041 nan 4.420 nan 0.000 0.260 386 P C -0.595 176.468 177.300 -0.395 0.000 1.185 386 P CA 0.532 63.380 63.100 -0.420 0.000 0.763 386 P CB 0.222 31.557 31.700 -0.609 0.000 0.776 387 R N 2.578 122.941 120.500 -0.229 0.000 2.562 387 R HA 0.716 5.056 4.340 -0.001 0.000 0.298 387 R C -0.507 175.672 176.300 -0.202 0.000 0.961 387 R CA -1.003 54.989 56.100 -0.181 0.000 0.881 387 R CB 1.382 31.627 30.300 -0.092 0.000 1.159 387 R HN 0.345 nan 8.270 nan 0.000 0.450 388 A N 2.187 124.852 122.820 -0.258 0.000 2.520 388 A HA 0.348 4.668 4.320 -0.001 0.000 0.235 388 A C -0.002 177.454 177.584 -0.214 0.000 1.065 388 A CA 0.532 52.365 52.037 -0.341 0.000 0.764 388 A CB 0.566 19.290 19.000 -0.461 0.000 1.002 388 A HN 0.831 nan 8.150 nan 0.000 0.502 389 T N 0.133 114.491 114.554 -0.326 0.000 2.802 389 T HA 0.562 4.911 4.350 -0.001 0.000 0.311 389 T C -1.678 172.805 174.700 -0.361 0.000 1.405 389 T CA -0.402 61.588 62.100 -0.183 0.000 1.016 389 T CB 0.511 69.318 68.868 -0.100 0.000 1.352 389 T HN 0.439 nan 8.240 nan 0.000 0.498 390 F N 2.466 122.405 119.950 -0.017 0.000 2.449 390 F HA 0.439 4.966 4.527 -0.001 0.000 0.344 390 F C 0.772 176.530 175.800 -0.070 0.000 1.180 390 F CA -0.631 57.342 58.000 -0.045 0.000 1.209 390 F CB 1.363 40.347 39.000 -0.027 0.000 1.440 390 F HN 0.395 nan 8.300 nan 0.000 0.526 391 S N 2.614 118.297 115.700 -0.028 0.000 2.485 391 S HA 0.607 5.077 4.470 -0.001 0.000 0.312 391 S C 0.486 174.985 174.600 -0.168 0.000 1.102 391 S CA -0.684 57.491 58.200 -0.041 0.000 1.066 391 S CB -0.256 62.934 63.200 -0.016 0.000 1.102 391 S HN 0.611 nan 8.310 nan 0.000 0.519 392 A N 3.562 126.299 122.820 -0.138 0.000 2.598 392 A HA 0.157 4.476 4.320 -0.001 0.000 0.239 392 A C 1.504 178.810 177.584 -0.463 0.000 1.032 392 A CA 0.465 52.286 52.037 -0.359 0.000 0.760 392 A CB -1.216 17.581 19.000 -0.339 0.000 0.946 392 A HN 1.644 nan 8.150 nan 0.000 0.512 393 C N 0.419 119.219 119.300 -0.833 0.000 4.326 393 C HA -0.235 4.224 4.460 -0.001 0.000 0.284 393 C C 0.849 175.711 174.990 -0.214 0.000 1.419 393 C CA 0.802 59.154 59.018 -1.109 0.000 1.920 393 C CB -3.217 24.067 27.740 -0.760 0.000 1.306 393 C HN 1.678 nan 8.230 nan 0.000 0.786 394 F N -2.382 117.490 119.950 -0.130 0.000 2.973 394 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 394 F C 1.159 177.163 175.800 0.340 0.000 0.737 394 F CA 1.767 59.837 58.000 0.116 0.000 1.151 394 F CB -1.611 37.516 39.000 0.212 0.000 1.440 394 F HN 0.706 nan 8.300 nan 0.000 0.367 395 G N -1.583 107.445 108.800 0.379 0.000 5.602 395 G HA2 0.527 4.486 3.960 -0.001 0.000 0.197 395 G HA3 0.527 4.486 3.960 -0.001 0.000 0.197 395 G C 0.787 175.710 174.900 0.039 0.000 0.705 395 G CA 0.222 45.614 45.100 0.487 0.000 0.662 395 G HN 0.588 nan 8.290 nan 0.000 0.365 396 A N 1.599 124.387 122.820 -0.053 0.000 1.958 396 A HA -0.003 4.316 4.320 -0.001 0.000 0.221 396 A C 0.379 177.844 177.584 -0.198 0.000 1.178 396 A CA 1.971 53.989 52.037 -0.031 0.000 0.642 396 A CB -0.857 18.188 19.000 0.075 0.000 0.816 396 A HN 0.350 nan 8.150 nan 0.000 0.453 397 P HA -0.075 nan 4.420 nan 0.000 0.231 397 P C 0.112 176.967 177.300 -0.742 0.000 1.158 397 P CA 0.826 63.472 63.100 -0.757 0.000 0.763 397 P CB -0.117 30.995 31.700 -0.981 0.000 0.805 398 F N -2.397 117.537 119.950 -0.027 0.000 2.698 398 F HA 0.280 4.807 4.527 -0.001 0.000 0.304 398 F C 0.505 176.203 175.800 -0.170 0.000 1.108 398 F CA -0.645 57.290 58.000 -0.108 0.000 1.263 398 F CB -0.469 38.441 39.000 -0.152 0.000 1.013 398 F HN -0.279 nan 8.300 nan 0.000 0.532 399 L N 4.160 125.391 121.223 0.014 0.000 2.262 399 L HA 0.334 4.674 4.340 -0.001 0.000 0.288 399 L C -1.405 175.589 176.870 0.206 0.000 1.035 399 L CA -1.462 53.426 54.840 0.080 0.000 0.820 399 L CB 1.469 43.584 42.059 0.094 0.000 1.204 399 L HN -0.195 nan 8.230 nan 0.000 0.424 400 P HA 0.005 nan 4.420 nan 0.000 0.226 400 P C 0.467 177.795 177.300 0.047 0.000 1.161 400 P CA 0.796 63.946 63.100 0.083 0.000 0.804 400 P CB 0.753 32.511 31.700 0.098 0.000 0.829 401 M N -0.691 119.019 119.600 0.182 0.000 2.471 401 M HA 0.238 4.718 4.480 -0.001 0.000 0.309 401 M C 0.246 176.573 176.300 0.045 0.000 1.186 401 M CA -0.788 54.553 55.300 0.069 0.000 1.008 401 M CB 0.606 33.196 32.600 -0.018 0.000 1.551 401 M HN -0.132 nan 8.290 nan 0.000 0.477 402 H N 0.929 119.931 119.070 -0.113 0.000 2.972 402 H HA -0.014 4.541 4.556 -0.001 0.000 0.343 402 H C -1.734 173.380 175.328 -0.357 0.000 1.054 402 H CA -0.207 55.588 56.048 -0.422 0.000 1.412 402 H CB 0.007 29.575 29.762 -0.323 0.000 1.385 402 H HN 0.346 nan 8.280 nan 0.000 0.600 403 P HA -0.222 nan 4.420 nan 0.000 0.216 403 P C 1.686 178.924 177.300 -0.103 0.000 1.157 403 P CA 1.969 64.899 63.100 -0.282 0.000 0.880 403 P CB -0.001 31.311 31.700 -0.645 0.000 0.791 404 G N -0.214 108.493 108.800 -0.156 0.000 2.556 404 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.220 404 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.220 404 G C 1.621 176.477 174.900 -0.074 0.000 1.156 404 G CA 1.361 46.400 45.100 -0.102 0.000 0.766 404 G HN 0.179 nan 8.290 nan 0.000 0.583 405 V N -0.081 119.739 119.914 -0.157 0.000 2.324 405 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 405 V C 2.467 178.440 176.094 -0.201 0.000 1.060 405 V CA 2.050 64.194 62.300 -0.259 0.000 1.042 405 V CB -0.795 30.751 31.823 -0.461 0.000 0.650 405 V HN 0.507 nan 8.190 nan 0.000 0.450 406 Y N 0.523 120.895 120.300 0.120 0.000 2.220 406 Y HA 0.029 4.578 4.550 -0.001 0.000 0.291 406 Y C 2.540 178.639 175.900 0.331 0.000 1.129 406 Y CA 0.993 59.297 58.100 0.341 0.000 1.161 406 Y CB -1.071 37.657 38.460 0.448 0.000 0.997 406 Y HN 0.156 nan 8.280 nan 0.000 0.522 407 A N 1.331 124.392 122.820 0.401 0.000 1.908 407 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 407 A C 2.234 179.882 177.584 0.105 0.000 1.181 407 A CA 2.221 54.470 52.037 0.354 0.000 0.627 407 A CB -0.717 18.384 19.000 0.169 0.000 0.818 407 A HN 0.596 nan 8.150 nan 0.000 0.445 408 R N -1.301 119.210 120.500 0.018 0.000 2.275 408 R HA 0.255 4.595 4.340 -0.001 0.000 0.199 408 R C 1.842 178.057 176.300 -0.142 0.000 0.989 408 R CA 0.928 56.993 56.100 -0.058 0.000 1.016 408 R CB -0.344 29.926 30.300 -0.050 0.000 0.918 408 R HN 0.437 nan 8.270 nan 0.000 0.473 409 M N 0.692 120.193 119.600 -0.165 0.000 2.132 409 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 409 M C 1.980 177.896 176.300 -0.640 0.000 1.065 409 M CA 1.294 56.413 55.300 -0.301 0.000 1.122 409 M CB -0.134 32.380 32.600 -0.143 0.000 1.365 409 M HN 0.264 nan 8.290 nan 0.000 0.411 410 L N 0.373 121.098 121.223 -0.830 0.000 2.046 410 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 410 L C 2.230 178.825 176.870 -0.458 0.000 1.077 410 L CA 2.146 56.449 54.840 -0.895 0.000 0.747 410 L CB -1.246 40.369 42.059 -0.741 0.000 0.896 410 L HN 0.255 nan 8.230 nan 0.000 0.432 411 G N -1.193 107.443 108.800 -0.273 0.000 2.440 411 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 411 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 411 G C 1.532 176.312 174.900 -0.201 0.000 1.154 411 G CA 0.719 45.719 45.100 -0.167 0.000 0.767 411 G HN 0.466 nan 8.290 nan 0.000 0.552 412 E N 0.329 120.385 120.200 -0.240 0.000 2.274 412 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 412 E C 2.238 178.651 176.600 -0.312 0.000 0.996 412 E CA 0.567 56.827 56.400 -0.234 0.000 0.840 412 E CB -0.029 29.547 29.700 -0.207 0.000 0.772 412 E HN 0.165 nan 8.360 nan 0.000 0.491 413 K N 0.470 120.598 120.400 -0.453 0.000 2.076 413 K HA 0.018 4.337 4.320 -0.001 0.000 0.204 413 K C 2.241 178.643 176.600 -0.330 0.000 1.051 413 K CA 0.493 56.393 56.287 -0.644 0.000 0.949 413 K CB -0.277 31.421 32.500 -1.337 0.000 0.726 413 K HN 0.256 nan 8.250 nan 0.000 0.443 414 I N 0.305 120.745 120.570 -0.217 0.000 2.394 414 I HA -0.202 3.968 4.170 -0.001 0.000 0.251 414 I C 2.624 178.700 176.117 -0.069 0.000 1.136 414 I CA 0.817 62.088 61.300 -0.048 0.000 1.425 414 I CB -0.149 37.819 38.000 -0.054 0.000 1.079 414 I HN 0.131 nan 8.210 nan 0.000 0.425 415 R N 1.214 121.636 120.500 -0.131 0.000 2.073 415 R HA -0.165 4.175 4.340 -0.001 0.000 0.229 415 R C 2.315 178.513 176.300 -0.169 0.000 1.120 415 R CA 1.345 57.368 56.100 -0.129 0.000 0.967 415 R CB -0.001 30.220 30.300 -0.132 0.000 0.862 415 R HN 0.192 nan 8.270 nan 0.000 0.436 416 K N -0.977 119.258 120.400 -0.276 0.000 2.167 416 K HA -0.098 4.222 4.320 -0.001 0.000 0.203 416 K C 1.125 177.416 176.600 -0.515 0.000 1.052 416 K CA 1.059 57.081 56.287 -0.442 0.000 0.956 416 K CB 0.201 32.313 32.500 -0.647 0.000 0.735 416 K HN 0.313 nan 8.250 nan 0.000 0.451 417 H N -0.978 118.061 119.070 -0.053 0.000 2.705 417 H HA 0.259 4.815 4.556 -0.001 0.000 0.269 417 H C 0.158 175.501 175.328 0.025 0.000 0.998 417 H CA 0.600 56.651 56.048 0.006 0.000 1.193 417 H CB 0.990 30.840 29.762 0.148 0.000 1.485 417 H HN 0.230 nan 8.280 nan 0.000 0.521 418 A N 2.047 124.908 122.820 0.068 0.000 2.511 418 A HA -0.156 4.163 4.320 -0.001 0.000 0.297 418 A C -2.098 175.507 177.584 0.035 0.000 1.476 418 A CA 0.098 52.149 52.037 0.022 0.000 0.757 418 A CB -1.770 17.228 19.000 -0.005 0.000 1.072 418 A HN 0.245 nan 8.150 nan 0.000 0.413 419 P HA 0.412 nan 4.420 nan 0.000 0.284 419 P C -0.129 177.111 177.300 -0.100 0.000 1.253 419 P CA -0.371 62.741 63.100 0.020 0.000 0.800 419 P CB 0.661 32.417 31.700 0.094 0.000 0.961 420 R N 1.136 121.540 120.500 -0.160 0.000 2.347 420 R HA 0.385 4.724 4.340 -0.001 0.000 0.304 420 R C -0.423 175.580 176.300 -0.495 0.000 1.072 420 R CA -0.514 55.389 56.100 -0.328 0.000 0.980 420 R CB 0.439 30.593 30.300 -0.243 0.000 0.986 420 R HN 0.290 nan 8.270 nan 0.000 0.448 421 V N 4.835 124.367 119.914 -0.636 0.000 2.448 421 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 421 V C -0.884 174.719 176.094 -0.817 0.000 1.025 421 V CA -0.817 61.082 62.300 -0.668 0.000 0.859 421 V CB 1.016 32.529 31.823 -0.517 0.000 0.988 421 V HN 0.589 nan 8.190 nan 0.000 0.431 422 Y N 3.624 123.567 120.300 -0.594 0.000 2.524 422 Y HA 0.687 5.237 4.550 -0.001 0.000 0.344 422 Y C -0.333 175.381 175.900 -0.310 0.000 1.012 422 Y CA -1.074 56.799 58.100 -0.379 0.000 1.068 422 Y CB 1.963 40.273 38.460 -0.249 0.000 1.249 422 Y HN 0.506 nan 8.280 nan 0.000 0.468 423 L N 2.949 124.128 121.223 -0.073 0.000 2.272 423 L HA 0.671 5.011 4.340 -0.001 0.000 0.289 423 L C -1.201 175.654 176.870 -0.026 0.000 1.032 423 L CA -0.479 54.331 54.840 -0.050 0.000 0.810 423 L CB 0.811 42.705 42.059 -0.276 0.000 1.205 423 L HN 0.458 nan 8.230 nan 0.000 0.422 424 V N 4.811 124.764 119.914 0.064 0.000 2.378 424 V HA 0.351 4.471 4.120 -0.001 0.000 0.288 424 V C -0.158 175.905 176.094 -0.052 0.000 1.016 424 V CA -0.816 61.486 62.300 0.003 0.000 0.840 424 V CB 1.445 33.313 31.823 0.076 0.000 0.994 424 V HN 0.799 nan 8.190 nan 0.000 0.431 425 N N 3.322 121.924 118.700 -0.164 0.000 2.402 425 N HA 0.127 4.867 4.740 -0.001 0.000 0.252 425 N C 0.904 176.272 175.510 -0.238 0.000 1.118 425 N CA 0.223 53.167 53.050 -0.176 0.000 0.945 425 N CB 1.170 39.514 38.487 -0.239 0.000 1.147 425 N HN 0.765 nan 8.380 nan 0.000 0.495 426 T N -0.125 114.344 114.554 -0.142 0.000 3.134 426 T HA 0.339 4.688 4.350 -0.001 0.000 0.260 426 T C 1.067 175.604 174.700 -0.272 0.000 1.027 426 T CA -0.148 61.854 62.100 -0.164 0.000 0.913 426 T CB 0.210 69.001 68.868 -0.129 0.000 1.046 426 T HN 0.340 nan 8.240 nan 0.000 0.553 427 G N 0.498 109.165 108.800 -0.221 0.000 3.199 427 G HA2 0.493 4.452 3.960 -0.001 0.000 0.184 427 G HA3 0.493 4.452 3.960 -0.001 0.000 0.184 427 G C -0.392 174.178 174.900 -0.551 0.000 1.974 427 G CA -0.626 44.261 45.100 -0.354 0.000 0.885 427 G HN 0.449 nan 8.290 nan 0.000 0.575 428 W N -1.774 119.583 121.300 0.094 0.000 2.929 428 W HA 0.639 5.299 4.660 -0.000 0.000 0.345 428 W C -0.267 176.309 176.519 0.095 0.000 1.151 428 W CA -0.339 57.059 57.345 0.088 0.000 1.111 428 W CB 1.616 31.155 29.460 0.131 0.000 1.449 428 W HN 0.498 nan 8.180 nan 0.000 0.572 429 T N -1.742 112.926 114.554 0.191 0.000 2.731 429 T HA 0.435 4.785 4.350 -0.001 0.000 0.300 429 T C 0.418 175.132 174.700 0.024 0.000 1.283 429 T CA 0.422 62.623 62.100 0.168 0.000 1.005 429 T CB 0.977 69.940 68.868 0.158 0.000 1.420 429 T HN 0.965 nan 8.240 nan 0.000 0.503 430 G N 0.036 108.893 108.800 0.094 0.000 2.244 430 G HA2 0.215 4.175 3.960 -0.001 0.000 0.274 430 G HA3 0.215 4.175 3.960 -0.001 0.000 0.274 430 G C 0.959 175.408 174.900 -0.752 0.000 1.002 430 G CA 0.986 46.004 45.100 -0.137 0.000 0.740 430 G HN 1.837 nan 8.290 nan 0.000 0.516 431 G N -2.471 105.688 108.800 -1.068 0.000 2.353 431 G HA2 0.477 4.437 3.960 -0.001 0.000 0.308 431 G HA3 0.477 4.437 3.960 -0.001 0.000 0.308 431 G C -3.123 171.588 174.900 -0.313 0.000 1.418 431 G CA -0.128 44.271 45.100 -1.169 0.000 0.966 431 G HN 0.351 nan 8.290 nan 0.000 0.638 432 P HA 0.257 nan 4.420 nan 0.000 0.274 432 P C -0.468 176.822 177.300 -0.017 0.000 1.260 432 P CA -0.348 62.821 63.100 0.114 0.000 0.793 432 P CB 0.255 32.057 31.700 0.170 0.000 1.048 433 Y N 0.880 121.026 120.300 -0.257 0.000 2.733 433 Y HA 0.321 4.871 4.550 -0.001 0.000 0.359 433 Y C 1.209 176.943 175.900 -0.276 0.000 1.242 433 Y CA 1.590 59.329 58.100 -0.602 0.000 1.715 433 Y CB -1.153 36.757 38.460 -0.917 0.000 1.365 433 Y HN 0.625 nan 8.280 nan 0.000 0.488 434 G N 2.546 111.044 108.800 -0.504 0.000 3.675 434 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.206 434 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.206 434 G C 0.424 175.209 174.900 -0.191 0.000 1.086 434 G CA 0.109 44.962 45.100 -0.412 0.000 0.894 434 G HN 0.465 nan 8.290 nan 0.000 0.412 435 V N 1.585 121.417 119.914 -0.137 0.000 2.672 435 V HA 0.453 4.573 4.120 -0.001 0.000 0.242 435 V C 2.027 178.079 176.094 -0.069 0.000 1.059 435 V CA 1.737 63.975 62.300 -0.104 0.000 1.081 435 V CB -0.018 31.727 31.823 -0.130 0.000 0.752 435 V HN 0.667 nan 8.190 nan 0.000 0.472 436 G N -0.640 108.133 108.800 -0.044 0.000 2.525 436 G HA2 0.455 4.414 3.960 -0.001 0.000 0.287 436 G HA3 0.455 4.414 3.960 -0.001 0.000 0.287 436 G C -0.990 174.129 174.900 0.366 0.000 1.350 436 G CA -0.162 45.015 45.100 0.127 0.000 1.039 436 G HN 0.371 nan 8.290 nan 0.000 0.513 437 Y N -2.129 118.281 120.300 0.184 0.000 2.499 437 Y HA 0.763 5.312 4.550 -0.001 0.000 0.347 437 Y C 0.102 176.169 175.900 0.279 0.000 0.987 437 Y CA -2.447 55.796 58.100 0.237 0.000 1.044 437 Y CB 1.056 39.561 38.460 0.076 0.000 1.245 437 Y HN 0.540 nan 8.280 nan 0.000 0.461 438 R N 2.431 123.039 120.500 0.180 0.000 2.502 438 R HA 0.133 4.473 4.340 -0.001 0.000 0.292 438 R C -0.790 175.338 176.300 -0.287 0.000 0.998 438 R CA -0.115 55.737 56.100 -0.413 0.000 1.056 438 R CB -0.372 29.715 30.300 -0.356 0.000 0.939 438 R HN 0.728 nan 8.270 nan 0.000 0.411 439 F N 7.471 127.145 119.950 -0.461 0.000 2.635 439 F HA 0.061 4.588 4.527 -0.001 0.000 0.379 439 F C -1.390 174.279 175.800 -0.218 0.000 1.094 439 F CA -1.280 56.519 58.000 -0.335 0.000 1.300 439 F CB 0.353 39.196 39.000 -0.262 0.000 1.035 439 F HN 0.579 nan 8.300 nan 0.000 0.581 440 P HA -0.078 nan 4.420 nan 0.000 0.265 440 P C 0.664 177.816 177.300 -0.248 0.000 1.222 440 P CA -0.010 62.826 63.100 -0.440 0.000 0.767 440 P CB 0.930 32.337 31.700 -0.488 0.000 0.801 441 L N 7.126 128.261 121.223 -0.147 0.000 2.043 441 L HA -0.097 4.242 4.340 -0.001 0.000 0.212 441 L C -0.835 175.981 176.870 -0.089 0.000 1.075 441 L CA 2.460 57.242 54.840 -0.098 0.000 0.752 441 L CB -2.131 39.852 42.059 -0.126 0.000 0.891 441 L HN 0.281 nan 8.230 nan 0.000 0.432 442 P HA -0.130 nan 4.420 nan 0.000 0.216 442 P C 1.984 179.243 177.300 -0.067 0.000 1.150 442 P CA 1.335 64.381 63.100 -0.090 0.000 0.837 442 P CB -0.000 31.643 31.700 -0.095 0.000 0.786 443 V N -0.813 119.056 119.914 -0.075 0.000 2.427 443 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 443 V C 2.208 178.356 176.094 0.090 0.000 1.051 443 V CA 2.349 64.646 62.300 -0.004 0.000 1.048 443 V CB -1.772 30.014 31.823 -0.062 0.000 0.666 443 V HN 0.186 nan 8.190 nan 0.000 0.456 444 T N -0.290 114.337 114.554 0.122 0.000 2.821 444 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 444 T C 2.070 176.737 174.700 -0.055 0.000 1.046 444 T CA 1.244 63.380 62.100 0.060 0.000 1.139 444 T CB -0.208 68.687 68.868 0.044 0.000 0.871 444 T HN 0.414 nan 8.240 nan 0.000 0.454 445 R N 0.863 121.322 120.500 -0.069 0.000 2.115 445 R HA 0.110 4.450 4.340 -0.001 0.000 0.230 445 R C 2.749 178.999 176.300 -0.083 0.000 1.111 445 R CA 1.109 57.149 56.100 -0.100 0.000 0.976 445 R CB -0.320 29.923 30.300 -0.095 0.000 0.870 445 R HN 0.348 nan 8.270 nan 0.000 0.445 446 A N 1.048 123.834 122.820 -0.056 0.000 1.897 446 A HA -0.069 4.251 4.320 -0.001 0.000 0.215 446 A C 2.116 179.669 177.584 -0.051 0.000 1.181 446 A CA 0.892 52.901 52.037 -0.046 0.000 0.620 446 A CB -0.398 18.584 19.000 -0.031 0.000 0.821 446 A HN 0.150 nan 8.150 nan 0.000 0.443 447 L N -1.001 120.192 121.223 -0.050 0.000 2.046 447 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 447 L C 2.418 179.221 176.870 -0.113 0.000 1.077 447 L CA 0.735 55.533 54.840 -0.070 0.000 0.747 447 L CB -0.485 41.540 42.059 -0.058 0.000 0.896 447 L HN 0.288 nan 8.230 nan 0.000 0.432 448 L N -0.131 121.001 121.223 -0.152 0.000 2.056 448 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 448 L C 2.536 179.342 176.870 -0.107 0.000 1.078 448 L CA 1.621 56.325 54.840 -0.227 0.000 0.749 448 L CB -0.749 41.087 42.059 -0.371 0.000 0.901 448 L HN 0.174 nan 8.230 nan 0.000 0.433 449 K N -0.494 119.857 120.400 -0.081 0.000 2.057 449 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 449 K C 2.066 178.654 176.600 -0.021 0.000 1.050 449 K CA 1.284 57.547 56.287 -0.040 0.000 0.935 449 K CB -0.061 32.415 32.500 -0.040 0.000 0.715 449 K HN 0.265 nan 8.250 nan 0.000 0.439 450 A N 1.092 123.892 122.820 -0.034 0.000 1.902 450 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 450 A C 2.311 179.887 177.584 -0.014 0.000 1.181 450 A CA 1.911 53.935 52.037 -0.022 0.000 0.623 450 A CB -0.756 18.224 19.000 -0.033 0.000 0.818 450 A HN 0.487 nan 8.150 nan 0.000 0.443 451 A N -0.464 122.324 122.820 -0.054 0.000 1.930 451 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 451 A C 2.172 179.781 177.584 0.042 0.000 1.175 451 A CA 1.451 53.434 52.037 -0.090 0.000 0.627 451 A CB -0.507 18.265 19.000 -0.379 0.000 0.815 451 A HN 0.467 nan 8.150 nan 0.000 0.443 452 L N 0.165 121.434 121.223 0.076 0.000 2.044 452 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 452 L C 2.943 179.848 176.870 0.058 0.000 1.075 452 L CA 1.467 56.363 54.840 0.094 0.000 0.747 452 L CB -0.476 41.641 42.059 0.097 0.000 0.903 452 L HN 0.563 nan 8.230 nan 0.000 0.435 453 S N -0.285 115.437 115.700 0.038 0.000 2.469 453 S HA -0.030 4.439 4.470 -0.001 0.000 0.238 453 S C 1.605 176.227 174.600 0.037 0.000 0.998 453 S CA 0.741 58.959 58.200 0.030 0.000 0.957 453 S CB -0.155 63.056 63.200 0.017 0.000 0.764 453 S HN 0.601 nan 8.310 nan 0.000 0.514 454 G N 0.273 109.103 108.800 0.050 0.000 2.141 454 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.231 454 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.231 454 G C 0.686 175.622 174.900 0.060 0.000 0.984 454 G CA 0.001 45.138 45.100 0.061 0.000 0.660 454 G HN 1.289 nan 8.290 nan 0.000 0.525 455 A N -0.456 122.392 122.820 0.047 0.000 2.235 455 A HA 0.584 4.904 4.320 -0.001 0.000 0.208 455 A C 2.033 179.647 177.584 0.051 0.000 1.172 455 A CA 1.280 53.340 52.037 0.039 0.000 0.786 455 A CB -0.142 18.869 19.000 0.018 0.000 0.804 455 A HN 0.685 nan 8.150 nan 0.000 0.479 456 L N -1.108 120.167 121.223 0.087 0.000 2.585 456 L HA 0.124 4.464 4.340 -0.001 0.000 0.226 456 L C 1.496 178.518 176.870 0.253 0.000 1.113 456 L CA 0.195 55.115 54.840 0.134 0.000 0.876 456 L CB 0.087 42.247 42.059 0.168 0.000 1.072 456 L HN 0.240 nan 8.230 nan 0.000 0.468 457 E N 0.288 120.601 120.200 0.189 0.000 2.489 457 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 457 E C 0.316 177.002 176.600 0.144 0.000 1.057 457 E CA 0.286 56.792 56.400 0.177 0.000 0.866 457 E CB 0.157 29.919 29.700 0.103 0.000 0.916 457 E HN 0.546 nan 8.360 nan 0.000 0.500 458 N N 0.104 118.877 118.700 0.122 0.000 2.282 458 N HA 0.058 4.797 4.740 -0.001 0.000 0.240 458 N C -0.332 175.221 175.510 0.071 0.000 1.182 458 N CA -0.140 52.959 53.050 0.082 0.000 0.874 458 N CB 1.426 39.945 38.487 0.053 0.000 1.126 458 N HN -0.101 nan 8.380 nan 0.000 0.516 459 V N -2.268 117.703 119.914 0.094 0.000 3.001 459 V HA 0.719 4.839 4.120 -0.001 0.000 0.314 459 V C -2.879 173.250 176.094 0.058 0.000 1.099 459 V CA -2.581 59.732 62.300 0.021 0.000 0.989 459 V CB 1.839 33.610 31.823 -0.086 0.000 1.040 459 V HN -0.165 nan 8.190 nan 0.000 0.434 460 P HA 0.446 nan 4.420 nan 0.000 0.276 460 P C -1.539 175.770 177.300 0.015 0.000 1.230 460 P CA 0.231 63.375 63.100 0.073 0.000 0.776 460 P CB 0.139 31.862 31.700 0.038 0.000 0.888 461 Y N 1.956 122.277 120.300 0.035 0.000 2.496 461 Y HA 0.579 5.128 4.550 -0.001 0.000 0.331 461 Y C 1.066 176.994 175.900 0.045 0.000 1.140 461 Y CA -0.337 57.789 58.100 0.043 0.000 1.166 461 Y CB 1.803 40.289 38.460 0.043 0.000 1.249 461 Y HN 0.289 nan 8.280 nan 0.000 0.479 462 R N 1.125 121.751 120.500 0.210 0.000 2.574 462 R HA 0.611 4.951 4.340 -0.001 0.000 0.288 462 R C -1.237 175.165 176.300 0.171 0.000 1.004 462 R CA -1.019 55.170 56.100 0.147 0.000 0.895 462 R CB 1.598 31.955 30.300 0.094 0.000 1.191 462 R HN 0.611 nan 8.270 nan 0.000 0.444 463 R N 1.389 121.970 120.500 0.135 0.000 2.694 463 R HA 0.023 4.363 4.340 -0.001 0.000 0.268 463 R C -0.624 175.754 176.300 0.131 0.000 1.061 463 R CA 0.050 56.228 56.100 0.131 0.000 1.133 463 R CB 0.511 30.855 30.300 0.073 0.000 1.020 463 R HN 0.629 nan 8.270 nan 0.000 0.475 464 D N 1.267 121.749 120.400 0.136 0.000 2.256 464 D HA 0.137 4.777 4.640 -0.001 0.000 0.250 464 D C -1.522 174.794 176.300 0.027 0.000 1.093 464 D CA -1.713 52.354 54.000 0.111 0.000 0.882 464 D CB 1.458 42.305 40.800 0.078 0.000 1.185 464 D HN 0.159 nan 8.370 nan 0.000 0.437 465 P HA -0.175 nan 4.420 nan 0.000 0.216 465 P C 0.900 178.161 177.300 -0.066 0.000 1.153 465 P CA 0.775 63.878 63.100 0.006 0.000 0.858 465 P CB 0.291 32.012 31.700 0.035 0.000 0.789 466 V N -2.913 116.952 119.914 -0.082 0.000 2.788 466 V HA 0.045 4.165 4.120 -0.001 0.000 0.241 466 V C 1.685 177.459 176.094 -0.533 0.000 1.083 466 V CA 1.076 63.189 62.300 -0.312 0.000 1.103 466 V CB -0.931 30.647 31.823 -0.407 0.000 0.800 466 V HN -0.085 nan 8.190 nan 0.000 0.476 467 F N 1.140 120.795 119.950 -0.491 0.000 2.727 467 F HA 0.463 4.990 4.527 -0.001 0.000 0.302 467 F C 2.030 177.394 175.800 -0.727 0.000 1.097 467 F CA 0.555 58.095 58.000 -0.767 0.000 1.330 467 F CB -0.513 37.631 39.000 -1.426 0.000 1.084 467 F HN 0.258 nan 8.300 nan 0.000 0.578 468 G N 1.034 109.638 108.800 -0.327 0.000 2.200 468 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.268 468 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.268 468 G C 0.280 175.167 174.900 -0.021 0.000 0.986 468 G CA 0.662 45.669 45.100 -0.155 0.000 0.677 468 G HN 0.321 nan 8.290 nan 0.000 0.532 469 F N 0.048 120.066 119.950 0.112 0.000 2.375 469 F HA 0.710 5.237 4.527 -0.001 0.000 0.333 469 F C 0.361 176.209 175.800 0.080 0.000 1.104 469 F CA -3.043 55.004 58.000 0.078 0.000 1.149 469 F CB 0.595 39.632 39.000 0.061 0.000 1.190 469 F HN 0.134 nan 8.300 nan 0.000 0.533 470 E N 2.288 122.687 120.200 0.331 0.000 2.166 470 E HA 0.323 4.672 4.350 -0.001 0.000 0.279 470 E C -0.714 176.124 176.600 0.396 0.000 1.095 470 E CA -0.313 56.269 56.400 0.305 0.000 0.888 470 E CB 1.179 30.967 29.700 0.147 0.000 1.041 470 E HN 0.457 nan 8.360 nan 0.000 0.414 471 V N 5.713 125.832 119.914 0.340 0.000 2.612 471 V HA 0.302 4.421 4.120 -0.001 0.000 0.301 471 V C -1.977 174.125 176.094 0.013 0.000 1.046 471 V CA -2.037 60.370 62.300 0.179 0.000 0.946 471 V CB 1.527 33.430 31.823 0.134 0.000 1.003 471 V HN 0.597 nan 8.190 nan 0.000 0.459 472 P HA 0.270 nan 4.420 nan 0.000 0.281 472 P C 0.629 177.793 177.300 -0.226 0.000 1.252 472 P CA -0.219 62.558 63.100 -0.538 0.000 0.778 472 P CB 1.390 32.770 31.700 -0.533 0.000 0.895 473 L N 1.858 122.969 121.223 -0.185 0.000 2.093 473 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 473 L C 1.324 178.154 176.870 -0.066 0.000 1.085 473 L CA 1.496 56.290 54.840 -0.076 0.000 0.755 473 L CB -0.317 41.718 42.059 -0.041 0.000 0.904 473 L HN 0.531 nan 8.230 nan 0.000 0.435 474 E N -0.805 119.338 120.200 -0.096 0.000 2.356 474 E HA 0.725 5.075 4.350 -0.001 0.000 0.275 474 E C -1.288 175.265 176.600 -0.079 0.000 0.904 474 E CA -1.003 55.359 56.400 -0.063 0.000 0.757 474 E CB 2.459 32.135 29.700 -0.041 0.000 1.232 474 E HN -0.059 nan 8.360 nan 0.000 0.442 475 A N 2.513 125.304 122.820 -0.049 0.000 2.455 475 A HA 0.578 4.898 4.320 -0.001 0.000 0.300 475 A C -2.677 174.891 177.584 -0.026 0.000 1.040 475 A CA -1.665 50.345 52.037 -0.045 0.000 0.697 475 A CB 1.286 20.259 19.000 -0.044 0.000 1.265 475 A HN 0.546 nan 8.150 nan 0.000 0.407 476 P HA 0.155 nan 4.420 nan 0.000 0.260 476 P C 1.026 178.316 177.300 -0.016 0.000 1.185 476 P CA 1.884 64.974 63.100 -0.017 0.000 0.763 476 P CB 0.587 32.279 31.700 -0.014 0.000 0.776 477 G N 2.105 110.896 108.800 -0.015 0.000 2.189 477 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.267 477 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.267 477 G C -0.002 174.890 174.900 -0.014 0.000 0.975 477 G CA 0.081 45.172 45.100 -0.016 0.000 0.644 477 G HN 0.558 nan 8.290 nan 0.000 0.537 478 V N 1.586 121.495 119.914 -0.008 0.000 2.370 478 V HA 0.450 4.570 4.120 -0.001 0.000 0.283 478 V C -1.796 174.303 176.094 0.009 0.000 1.023 478 V CA -1.730 60.573 62.300 0.004 0.000 0.857 478 V CB 1.724 33.556 31.823 0.014 0.000 0.985 478 V HN 0.078 nan 8.190 nan 0.000 0.443 479 P HA 0.029 nan 4.420 nan 0.000 0.260 479 P C 0.749 178.068 177.300 0.032 0.000 1.207 479 P CA 0.266 63.377 63.100 0.018 0.000 0.780 479 P CB 0.358 32.068 31.700 0.016 0.000 0.789 480 Q N 2.452 122.264 119.800 0.021 0.000 2.449 480 Q HA -0.263 4.076 4.340 -0.001 0.000 0.214 480 Q C 0.851 176.873 176.000 0.036 0.000 0.986 480 Q CA 1.619 57.435 55.803 0.020 0.000 0.893 480 Q CB 0.065 28.809 28.738 0.010 0.000 0.940 480 Q HN 0.393 nan 8.270 nan 0.000 0.477 481 E N 0.342 120.570 120.200 0.045 0.000 2.028 481 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 481 E C 1.751 178.406 176.600 0.091 0.000 0.988 481 E CA 1.250 57.686 56.400 0.060 0.000 0.799 481 E CB -0.134 29.601 29.700 0.059 0.000 0.755 481 E HN 0.364 nan 8.360 nan 0.000 0.447 482 L N 0.468 121.762 121.223 0.118 0.000 2.275 482 L HA -0.064 4.276 4.340 -0.001 0.000 0.215 482 L C 2.057 179.030 176.870 0.173 0.000 1.119 482 L CA 0.399 55.355 54.840 0.192 0.000 0.790 482 L CB -0.261 41.950 42.059 0.253 0.000 0.919 482 L HN 0.175 nan 8.230 nan 0.000 0.443 483 L N -0.570 120.717 121.223 0.107 0.000 2.353 483 L HA -0.120 4.220 4.340 -0.001 0.000 0.220 483 L C 0.786 177.692 176.870 0.059 0.000 1.133 483 L CA 0.695 55.572 54.840 0.062 0.000 0.798 483 L CB -0.283 41.792 42.059 0.026 0.000 0.922 483 L HN 0.309 nan 8.230 nan 0.000 0.445 484 N N 0.161 118.902 118.700 0.068 0.000 2.558 484 N HA 0.171 4.910 4.740 -0.001 0.000 0.242 484 N C -1.821 173.728 175.510 0.066 0.000 0.979 484 N CA -1.443 51.639 53.050 0.054 0.000 0.931 484 N CB 1.619 40.121 38.487 0.026 0.000 1.122 484 N HN -0.100 nan 8.380 nan 0.000 0.508 485 P HA -0.085 nan 4.420 nan 0.000 0.231 485 P C 1.132 178.409 177.300 -0.039 0.000 1.158 485 P CA 0.634 63.842 63.100 0.180 0.000 0.763 485 P CB 0.563 32.451 31.700 0.314 0.000 0.805 486 R N 0.630 120.931 120.500 -0.333 0.000 2.090 486 R HA -0.064 4.276 4.340 -0.001 0.000 0.228 486 R C 1.783 177.885 176.300 -0.330 0.000 1.110 486 R CA 1.050 56.657 56.100 -0.820 0.000 0.973 486 R CB -0.107 29.886 30.300 -0.512 0.000 0.869 486 R HN -0.020 nan 8.270 nan 0.000 0.440 487 E N -0.473 119.683 120.200 -0.075 0.000 2.442 487 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 487 E C 1.211 177.896 176.600 0.142 0.000 1.030 487 E CA 0.702 57.121 56.400 0.032 0.000 0.869 487 E CB 0.505 30.226 29.700 0.034 0.000 0.857 487 E HN 0.279 nan 8.360 nan 0.000 0.505 488 T N 0.284 114.978 114.554 0.232 0.000 3.113 488 T HA -0.035 4.315 4.350 -0.001 0.000 0.256 488 T C 0.187 175.085 174.700 0.329 0.000 1.131 488 T CA 0.126 62.401 62.100 0.291 0.000 1.074 488 T CB -0.021 69.049 68.868 0.336 0.000 0.944 488 T HN 0.082 nan 8.240 nan 0.000 0.516 489 W N 0.519 121.888 121.300 0.115 0.000 2.283 489 W HA 0.621 5.281 4.660 -0.001 0.000 0.341 489 W C 1.429 178.013 176.519 0.109 0.000 1.206 489 W CA -0.916 56.520 57.345 0.152 0.000 1.294 489 W CB 0.443 30.017 29.460 0.191 0.000 1.154 489 W HN -0.014 nan 8.180 nan 0.000 0.613 490 A N 0.685 123.672 122.820 0.279 0.000 1.841 490 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 490 A C 0.617 178.328 177.584 0.210 0.000 1.195 490 A CA 1.269 53.415 52.037 0.182 0.000 0.611 490 A CB -0.604 18.464 19.000 0.114 0.000 0.835 490 A HN 0.528 nan 8.150 nan 0.000 0.443 491 D N -0.545 120.022 120.400 0.278 0.000 2.274 491 D HA 0.233 4.873 4.640 -0.001 0.000 0.239 491 D C 0.441 176.895 176.300 0.257 0.000 1.104 491 D CA -0.162 53.976 54.000 0.230 0.000 0.840 491 D CB 1.401 42.323 40.800 0.205 0.000 1.100 491 D HN 0.202 nan 8.370 nan 0.000 0.477 492 K N 1.721 122.218 120.400 0.163 0.000 2.442 492 K HA -0.120 4.200 4.320 -0.001 0.000 0.198 492 K C 1.181 177.834 176.600 0.089 0.000 1.044 492 K CA 0.820 57.171 56.287 0.106 0.000 0.948 492 K CB 0.450 32.985 32.500 0.058 0.000 0.762 492 K HN 0.381 nan 8.250 nan 0.000 0.472 493 E N -0.260 120.000 120.200 0.100 0.000 2.122 493 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 493 E C 1.792 178.421 176.600 0.048 0.000 0.977 493 E CA 0.620 57.061 56.400 0.067 0.000 0.820 493 E CB 0.114 29.853 29.700 0.065 0.000 0.770 493 E HN 0.270 nan 8.360 nan 0.000 0.462 494 A N 0.479 123.357 122.820 0.097 0.000 1.969 494 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 494 A C 2.046 179.491 177.584 -0.231 0.000 1.169 494 A CA 1.142 53.220 52.037 0.068 0.000 0.635 494 A CB -0.665 18.525 19.000 0.318 0.000 0.810 494 A HN 0.345 nan 8.150 nan 0.000 0.445 495 Y N 1.208 121.162 120.300 -0.577 0.000 2.070 495 Y HA -0.240 4.310 4.550 -0.000 0.000 0.279 495 Y C 1.998 177.607 175.900 -0.484 0.000 1.134 495 Y CA 2.181 59.658 58.100 -1.037 0.000 1.113 495 Y CB -0.299 37.580 38.460 -0.968 0.000 0.981 495 Y HN 0.354 nan 8.280 nan 0.000 0.487 496 D N -0.193 120.208 120.400 0.002 0.000 2.190 496 D HA -0.207 4.433 4.640 -0.001 0.000 0.200 496 D C 1.968 178.178 176.300 -0.151 0.000 0.992 496 D CA 1.271 55.251 54.000 -0.033 0.000 0.854 496 D CB -0.125 40.711 40.800 0.059 0.000 0.936 496 D HN 0.459 nan 8.370 nan 0.000 0.462 497 Q N 0.352 120.063 119.800 -0.148 0.000 2.083 497 Q HA -0.123 4.216 4.340 -0.001 0.000 0.198 497 Q C 2.052 177.948 176.000 -0.174 0.000 0.969 497 Q CA 1.038 56.767 55.803 -0.122 0.000 0.838 497 Q CB -0.258 28.439 28.738 -0.070 0.000 0.900 497 Q HN 0.271 nan 8.270 nan 0.000 0.436 498 Q N -0.174 119.456 119.800 -0.284 0.000 2.172 498 Q HA 0.037 4.377 4.340 -0.001 0.000 0.200 498 Q C 1.698 177.538 176.000 -0.267 0.000 0.964 498 Q CA 1.395 57.021 55.803 -0.294 0.000 0.855 498 Q CB -0.296 28.220 28.738 -0.370 0.000 0.918 498 Q HN 0.344 nan 8.270 nan 0.000 0.444 499 A N 0.035 122.627 122.820 -0.379 0.000 2.125 499 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 499 A C 1.895 179.381 177.584 -0.162 0.000 1.156 499 A CA 1.301 53.189 52.037 -0.249 0.000 0.671 499 A CB -0.290 18.527 19.000 -0.305 0.000 0.794 499 A HN 0.314 nan 8.150 nan 0.000 0.459 500 R N -0.897 119.514 120.500 -0.148 0.000 2.075 500 R HA 0.025 4.365 4.340 -0.001 0.000 0.220 500 R C 2.295 178.560 176.300 -0.058 0.000 1.118 500 R CA 1.166 57.200 56.100 -0.111 0.000 0.986 500 R CB -0.252 29.993 30.300 -0.091 0.000 0.884 500 R HN 0.521 nan 8.270 nan 0.000 0.439 501 K N 0.910 121.277 120.400 -0.055 0.000 2.063 501 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 501 K C 2.020 178.670 176.600 0.083 0.000 1.048 501 K CA 1.178 57.457 56.287 -0.013 0.000 0.928 501 K CB -0.060 32.391 32.500 -0.081 0.000 0.713 501 K HN -0.004 nan 8.250 nan 0.000 0.442 502 L N 0.819 122.109 121.223 0.111 0.000 2.027 502 L HA -0.017 4.323 4.340 -0.001 0.000 0.206 502 L C 2.199 179.302 176.870 0.389 0.000 1.074 502 L CA 2.061 57.091 54.840 0.316 0.000 0.745 502 L CB -0.820 41.464 42.059 0.375 0.000 0.898 502 L HN 0.205 nan 8.230 nan 0.000 0.433 503 A N -0.822 122.078 122.820 0.134 0.000 1.972 503 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 503 A C 2.342 179.988 177.584 0.102 0.000 1.169 503 A CA 1.559 53.583 52.037 -0.021 0.000 0.635 503 A CB -0.476 18.321 19.000 -0.338 0.000 0.810 503 A HN 0.407 nan 8.150 nan 0.000 0.446 504 R N -0.159 120.392 120.500 0.085 0.000 2.061 504 R HA 0.020 4.360 4.340 -0.001 0.000 0.230 504 R C 2.049 178.419 176.300 0.117 0.000 1.140 504 R CA 1.515 57.660 56.100 0.074 0.000 0.940 504 R CB -0.945 29.383 30.300 0.046 0.000 0.839 504 R HN 0.561 nan 8.270 nan 0.000 0.429 505 L N -0.753 120.572 121.223 0.170 0.000 2.043 505 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 505 L C 2.189 179.020 176.870 -0.065 0.000 1.075 505 L CA 1.336 56.245 54.840 0.114 0.000 0.752 505 L CB -0.511 41.755 42.059 0.344 0.000 0.891 505 L HN 0.124 nan 8.230 nan 0.000 0.432 506 F N 0.081 120.102 119.950 0.118 0.000 2.126 506 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 506 F C 2.848 178.707 175.800 0.099 0.000 1.096 506 F CA 1.482 59.577 58.000 0.158 0.000 1.255 506 F CB -0.183 39.034 39.000 0.362 0.000 0.997 506 F HN 0.119 nan 8.300 nan 0.000 0.479 507 Q N 0.076 120.045 119.800 0.281 0.000 2.049 507 Q HA -0.149 4.191 4.340 -0.001 0.000 0.198 507 Q C 2.156 178.224 176.000 0.114 0.000 0.971 507 Q CA 1.328 57.263 55.803 0.220 0.000 0.833 507 Q CB -0.642 28.174 28.738 0.131 0.000 0.896 507 Q HN 0.513 nan 8.270 nan 0.000 0.434 508 E N 0.933 121.146 120.200 0.022 0.000 2.085 508 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 508 E C 1.829 178.363 176.600 -0.109 0.000 0.994 508 E CA 1.307 57.684 56.400 -0.038 0.000 0.801 508 E CB -0.112 29.559 29.700 -0.048 0.000 0.743 508 E HN 0.299 nan 8.360 nan 0.000 0.453 509 N N 0.232 118.793 118.700 -0.232 0.000 2.135 509 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 509 N C 1.530 176.966 175.510 -0.124 0.000 1.027 509 N CA 0.818 53.673 53.050 -0.325 0.000 0.849 509 N CB -0.253 37.710 38.487 -0.874 0.000 1.002 509 N HN 0.051 nan 8.380 nan 0.000 0.425 510 F N 1.733 121.601 119.950 -0.137 0.000 2.408 510 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 510 F C 2.422 178.198 175.800 -0.040 0.000 1.090 510 F CA 1.059 59.050 58.000 -0.015 0.000 1.427 510 F CB -0.373 38.609 39.000 -0.030 0.000 1.070 510 F HN 0.276 nan 8.300 nan 0.000 0.549 511 Q N 0.854 120.628 119.800 -0.044 0.000 2.112 511 Q HA -0.298 4.042 4.340 -0.001 0.000 0.206 511 Q C 1.976 177.800 176.000 -0.294 0.000 0.987 511 Q CA 2.166 57.905 55.803 -0.108 0.000 0.858 511 Q CB -0.210 28.485 28.738 -0.072 0.000 0.905 511 Q HN 0.440 nan 8.270 nan 0.000 0.420 512 K N -0.271 119.848 120.400 -0.469 0.000 2.020 512 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 512 K C 1.753 177.923 176.600 -0.717 0.000 1.050 512 K CA 2.137 58.028 56.287 -0.659 0.000 0.929 512 K CB -0.321 31.557 32.500 -1.037 0.000 0.714 512 K HN 0.397 nan 8.250 nan 0.000 0.443 513 Y N 0.048 120.055 120.300 -0.488 0.000 2.490 513 Y HA 0.232 4.781 4.550 -0.000 0.000 0.281 513 Y C 2.029 177.515 175.900 -0.690 0.000 1.174 513 Y CA -0.001 57.743 58.100 -0.593 0.000 1.295 513 Y CB -0.526 37.501 38.460 -0.721 0.000 1.062 513 Y HN 0.044 nan 8.280 nan 0.000 0.522 514 A N 0.573 123.056 122.820 -0.561 0.000 1.971 514 A HA -0.293 4.026 4.320 -0.001 0.000 0.222 514 A C 2.235 179.775 177.584 -0.074 0.000 1.182 514 A CA 2.568 54.462 52.037 -0.239 0.000 0.649 514 A CB -0.898 18.068 19.000 -0.056 0.000 0.818 514 A HN 0.479 nan 8.150 nan 0.000 0.458 515 S N -2.306 113.327 115.700 -0.111 0.000 2.559 515 S HA 0.326 4.796 4.470 -0.001 0.000 0.226 515 S C 1.609 176.163 174.600 -0.076 0.000 1.000 515 S CA 0.681 58.843 58.200 -0.063 0.000 0.948 515 S CB -0.019 63.144 63.200 -0.063 0.000 0.870 515 S HN 0.656 nan 8.310 nan 0.000 0.497 516 G N 1.664 110.400 108.800 -0.107 0.000 2.679 516 G HA2 0.332 4.291 3.960 -0.001 0.000 0.212 516 G HA3 0.332 4.291 3.960 -0.001 0.000 0.212 516 G C 0.546 175.409 174.900 -0.062 0.000 1.137 516 G CA 0.948 45.989 45.100 -0.097 0.000 0.787 516 G HN 0.820 nan 8.290 nan 0.000 0.534 517 V N -4.262 115.638 119.914 -0.025 0.000 3.103 517 V HA 0.895 5.015 4.120 -0.001 0.000 0.311 517 V C 0.533 176.654 176.094 0.046 0.000 1.322 517 V CA -1.110 61.202 62.300 0.020 0.000 1.063 517 V CB 0.796 32.662 31.823 0.073 0.000 1.090 517 V HN 0.335 nan 8.190 nan 0.000 0.462 518 A N 0.915 123.768 122.820 0.056 0.000 2.377 518 A HA 0.293 4.613 4.320 -0.001 0.000 0.274 518 A C 1.283 178.917 177.584 0.083 0.000 1.178 518 A CA 0.919 52.987 52.037 0.052 0.000 0.836 518 A CB -0.189 18.836 19.000 0.041 0.000 1.111 518 A HN 1.048 nan 8.150 nan 0.000 0.517 519 K N -0.728 119.709 120.400 0.061 0.000 2.202 519 K HA 0.016 4.336 4.320 -0.001 0.000 0.201 519 K C 1.378 178.016 176.600 0.063 0.000 1.051 519 K CA 1.250 57.577 56.287 0.066 0.000 0.977 519 K CB -0.357 32.165 32.500 0.036 0.000 0.792 519 K HN 0.622 nan 8.250 nan 0.000 0.469 520 E N 1.838 122.063 120.200 0.042 0.000 2.118 520 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 520 E C 2.117 178.735 176.600 0.030 0.000 0.992 520 E CA 1.112 57.525 56.400 0.022 0.000 0.804 520 E CB -0.495 29.212 29.700 0.012 0.000 0.741 520 E HN 0.019 nan 8.360 nan 0.000 0.458 521 V N 0.968 120.931 119.914 0.081 0.000 2.287 521 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 521 V C 2.242 178.398 176.094 0.105 0.000 1.053 521 V CA 1.917 64.290 62.300 0.122 0.000 1.027 521 V CB -0.935 31.015 31.823 0.213 0.000 0.646 521 V HN 0.379 nan 8.190 nan 0.000 0.447 522 A N -0.485 122.459 122.820 0.207 0.000 2.019 522 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 522 A C 2.086 179.645 177.584 -0.040 0.000 1.164 522 A CA 1.848 54.010 52.037 0.208 0.000 0.644 522 A CB -0.447 18.816 19.000 0.438 0.000 0.805 522 A HN 0.665 nan 8.150 nan 0.000 0.449 523 E N -0.566 119.605 120.200 -0.048 0.000 2.481 523 E HA 0.181 4.531 4.350 -0.001 0.000 0.195 523 E C 1.717 178.187 176.600 -0.217 0.000 1.047 523 E CA 0.394 56.727 56.400 -0.113 0.000 0.867 523 E CB -0.047 29.618 29.700 -0.058 0.000 0.858 523 E HN 0.602 nan 8.360 nan 0.000 0.513 524 A N 1.310 123.969 122.820 -0.269 0.000 2.238 524 A HA 0.167 4.487 4.320 -0.001 0.000 0.208 524 A C 1.343 178.564 177.584 -0.605 0.000 1.177 524 A CA 0.474 52.325 52.037 -0.311 0.000 0.804 524 A CB -0.284 18.609 19.000 -0.178 0.000 0.823 524 A HN 0.234 nan 8.150 nan 0.000 0.482 525 G N 0.339 108.535 108.800 -1.007 0.000 2.570 525 G HA2 0.426 4.386 3.960 -0.001 0.000 0.276 525 G HA3 0.426 4.386 3.960 -0.001 0.000 0.276 525 G C -2.496 171.979 174.900 -0.709 0.000 1.346 525 G CA -1.062 43.149 45.100 -1.481 0.000 1.034 525 G HN 0.221 nan 8.290 nan 0.000 0.512 526 P HA 0.266 nan 4.420 nan 0.000 0.276 526 P C -0.390 176.657 177.300 -0.420 0.000 1.230 526 P CA -0.296 62.456 63.100 -0.579 0.000 0.776 526 P CB 1.086 32.283 31.700 -0.838 0.000 0.888 527 R N 1.450 121.725 120.500 -0.375 0.000 2.553 527 R HA 0.796 5.135 4.340 -0.001 0.000 0.263 527 R C 0.145 176.303 176.300 -0.237 0.000 1.066 527 R CA -0.431 55.517 56.100 -0.254 0.000 1.135 527 R CB 0.005 30.183 30.300 -0.203 0.000 1.148 527 R HN 0.526 nan 8.270 nan 0.000 0.558 528 T N 0.000 114.457 114.554 -0.162 0.000 3.816 528 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 528 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 528 T CB 0.000 68.803 68.868 -0.108 0.000 0.612 528 T HN 0.000 nan 8.240 nan 0.000 0.658