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 2vvg_1_B DATA FIRST_RESID 4 DATA SEQUENCE DNIKVIVRCR PLNARETREN ALNIIRMDEA SAQVIVDPPE XXXXXXXXXX DATA SEQUENCE XPRTFTFDAV YDQTSCNYGI FQASFKPLID AVLEGFNSTI FAYGQTGAGK DATA SEQUENCE TWTMGGNKEE PGAIPNSFKH LFDAINSSSS NQNFLVIGSY LELYNEEIRD DATA SEQUENCE LIKNNTKLPL KEDKTRGIYV DGLSMHRVTT AAELSALMDK GFANRHXXXX DATA SEQUENCE XXXXXSSRSH SIFMVRIECS EVIENKEVIR VGKLNLVDLA GSERQXXXXX DATA SEQUENCE XXXXXXXXXK INLSLSALGL VISKLVEGAT HIPYRDSKLT RLLQDSLGGN DATA SEQUENCE SKTLMCANIS PASTNYDETM STLRYADRAK QIKNKPRINE DPKDAQI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.290 176.300 -0.018 0.000 2.045 4 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 4 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 5 N N -0.389 118.306 118.700 -0.010 0.000 2.416 5 N HA 0.332 5.041 4.740 -0.053 0.000 0.246 5 N C -0.082 175.434 175.510 0.009 0.000 1.260 5 N CA -0.095 52.958 53.050 0.004 0.000 0.897 5 N CB 0.211 38.702 38.487 0.007 0.000 1.110 5 N HN 0.306 nan 8.380 nan 0.000 0.439 6 I N 1.573 122.162 120.570 0.031 0.000 2.648 6 I HA -0.056 4.082 4.170 -0.053 0.000 0.284 6 I C 0.697 176.835 176.117 0.035 0.000 1.153 6 I CA 0.077 61.406 61.300 0.048 0.000 1.426 6 I CB 0.388 38.442 38.000 0.091 0.000 1.381 6 I HN 0.196 nan 8.210 nan 0.000 0.571 7 K N 5.644 126.054 120.400 0.018 0.000 2.218 7 K HA 0.503 4.791 4.320 -0.053 0.000 0.276 7 K C -0.744 175.856 176.600 -0.000 0.000 1.022 7 K CA -0.433 55.860 56.287 0.010 0.000 0.946 7 K CB 1.672 34.166 32.500 -0.009 0.000 1.000 7 K HN 0.282 nan 8.250 nan 0.000 0.468 8 V N 4.313 124.244 119.914 0.029 0.000 2.623 8 V HA 0.489 4.578 4.120 -0.053 0.000 0.304 8 V C -0.089 175.989 176.094 -0.027 0.000 1.054 8 V CA -0.989 61.305 62.300 -0.010 0.000 0.882 8 V CB 1.675 33.551 31.823 0.088 0.000 1.002 8 V HN 0.733 nan 8.190 nan 0.000 0.424 9 I N 1.990 122.482 120.570 -0.131 0.000 2.892 9 I HA 0.933 5.072 4.170 -0.053 0.000 0.306 9 I C -1.237 174.731 176.117 -0.248 0.000 1.078 9 I CA -1.096 60.137 61.300 -0.112 0.000 1.032 9 I CB 2.534 40.552 38.000 0.031 0.000 1.229 9 I HN 0.280 nan 8.210 nan 0.000 0.435 10 V N 3.384 123.176 119.914 -0.203 0.000 2.540 10 V HA 0.569 4.658 4.120 -0.053 0.000 0.302 10 V C -0.384 175.716 176.094 0.010 0.000 1.035 10 V CA -0.571 61.602 62.300 -0.211 0.000 0.873 10 V CB 1.853 33.479 31.823 -0.327 0.000 0.992 10 V HN 0.795 nan 8.190 nan 0.000 0.428 11 R N 3.195 123.713 120.500 0.029 0.000 2.476 11 R HA 0.605 4.913 4.340 -0.053 0.000 0.305 11 R C -1.289 175.049 176.300 0.065 0.000 0.965 11 R CA -0.307 55.854 56.100 0.103 0.000 0.867 11 R CB 1.404 31.763 30.300 0.098 0.000 1.176 11 R HN 0.777 nan 8.270 nan 0.000 0.447 12 C N 6.269 125.613 119.300 0.073 0.000 2.281 12 C HA 0.542 4.971 4.460 -0.053 0.000 0.325 12 C C 0.380 175.405 174.990 0.058 0.000 1.282 12 C CA -0.699 58.349 59.018 0.050 0.000 1.640 12 C CB 0.159 27.925 27.740 0.043 0.000 2.288 12 C HN 1.013 nan 8.230 nan 0.000 0.507 13 R N 5.454 125.979 120.500 0.042 0.000 2.541 13 R HA 0.730 5.039 4.340 -0.053 0.000 0.263 13 R C -2.777 173.526 176.300 0.005 0.000 1.112 13 R CA -1.185 54.931 56.100 0.025 0.000 1.170 13 R CB -0.265 30.037 30.300 0.003 0.000 1.167 13 R HN 0.387 nan 8.270 nan 0.000 0.582 14 P HA 0.059 nan 4.420 nan 0.000 0.274 14 P C -0.511 176.773 177.300 -0.027 0.000 1.237 14 P CA -0.417 62.670 63.100 -0.021 0.000 0.793 14 P CB 0.463 32.139 31.700 -0.039 0.000 0.977 15 L N 2.110 123.323 121.223 -0.017 0.000 2.485 15 L HA 0.061 4.369 4.340 -0.053 0.000 0.275 15 L C 1.446 178.296 176.870 -0.034 0.000 1.207 15 L CA 0.351 55.181 54.840 -0.017 0.000 0.855 15 L CB -0.221 41.833 42.059 -0.008 0.000 1.114 15 L HN 0.573 nan 8.230 nan 0.000 0.485 16 N N 2.064 120.742 118.700 -0.037 0.000 2.538 16 N HA 0.381 5.089 4.740 -0.053 0.000 0.292 16 N C 0.748 176.234 175.510 -0.040 0.000 1.262 16 N CA -0.284 52.736 53.050 -0.051 0.000 0.976 16 N CB 1.100 39.552 38.487 -0.058 0.000 1.161 16 N HN 0.564 nan 8.380 nan 0.000 0.598 17 A N 0.503 123.297 122.820 -0.045 0.000 1.865 17 A HA -0.221 4.067 4.320 -0.053 0.000 0.217 17 A C 2.315 179.883 177.584 -0.026 0.000 1.191 17 A CA 1.210 53.226 52.037 -0.035 0.000 0.623 17 A CB -0.910 18.067 19.000 -0.038 0.000 0.826 17 A HN 0.758 nan 8.150 nan 0.000 0.444 18 R N 0.166 120.651 120.500 -0.026 0.000 2.094 18 R HA -0.196 4.112 4.340 -0.053 0.000 0.239 18 R C 1.994 178.286 176.300 -0.013 0.000 1.137 18 R CA 2.266 58.355 56.100 -0.018 0.000 0.943 18 R CB -0.572 29.717 30.300 -0.019 0.000 0.850 18 R HN 0.762 nan 8.270 nan 0.000 0.433 19 E N -0.953 119.239 120.200 -0.012 0.000 2.110 19 E HA -0.125 4.193 4.350 -0.053 0.000 0.193 19 E C 1.938 178.536 176.600 -0.005 0.000 0.988 19 E CA 1.781 58.178 56.400 -0.005 0.000 0.804 19 E CB -0.121 29.577 29.700 -0.004 0.000 0.745 19 E HN 0.388 nan 8.360 nan 0.000 0.458 20 T N 0.948 115.497 114.554 -0.010 0.000 2.777 20 T HA -0.105 4.214 4.350 -0.053 0.000 0.266 20 T C 1.775 176.471 174.700 -0.007 0.000 1.040 20 T CA 1.046 63.141 62.100 -0.008 0.000 1.141 20 T CB -0.116 68.744 68.868 -0.013 0.000 0.868 20 T HN 0.119 nan 8.240 nan 0.000 0.444 21 R N 1.035 121.529 120.500 -0.009 0.000 2.148 21 R HA 0.040 4.349 4.340 -0.053 0.000 0.227 21 R C 1.899 178.196 176.300 -0.005 0.000 1.103 21 R CA 0.842 56.938 56.100 -0.008 0.000 0.983 21 R CB -0.073 30.221 30.300 -0.010 0.000 0.874 21 R HN 0.489 nan 8.270 nan 0.000 0.451 22 E N 0.531 120.728 120.200 -0.004 0.000 2.445 22 E HA 0.043 4.361 4.350 -0.053 0.000 0.189 22 E C -0.483 176.117 176.600 0.001 0.000 1.069 22 E CA -0.181 56.218 56.400 -0.001 0.000 0.871 22 E CB -0.047 29.653 29.700 -0.000 0.000 0.991 22 E HN 0.331 nan 8.360 nan 0.000 0.481 23 N N 0.152 118.852 118.700 0.000 0.000 2.725 23 N HA -0.199 4.509 4.740 -0.053 0.000 0.249 23 N C -0.463 175.050 175.510 0.005 0.000 1.103 23 N CA -0.050 53.001 53.050 0.002 0.000 0.707 23 N CB -0.674 37.814 38.487 0.001 0.000 1.043 23 N HN 0.154 nan 8.380 nan 0.000 0.553 24 A N 0.281 123.105 122.820 0.007 0.000 2.371 24 A HA 0.591 4.879 4.320 -0.053 0.000 0.257 24 A C 0.229 177.822 177.584 0.015 0.000 1.089 24 A CA -0.039 52.006 52.037 0.013 0.000 0.794 24 A CB 0.549 19.558 19.000 0.016 0.000 1.029 24 A HN 0.217 nan 8.150 nan 0.000 0.488 25 L N 1.154 122.390 121.223 0.021 0.000 2.352 25 L HA 0.342 4.651 4.340 -0.053 0.000 0.269 25 L C 0.763 177.652 176.870 0.032 0.000 1.034 25 L CA -0.238 54.616 54.840 0.023 0.000 0.806 25 L CB 1.289 43.361 42.059 0.021 0.000 1.244 25 L HN 0.838 nan 8.230 nan 0.000 0.447 26 N N 1.789 120.508 118.700 0.031 0.000 2.401 26 N HA 0.215 4.923 4.740 -0.053 0.000 0.255 26 N C 0.626 176.166 175.510 0.050 0.000 1.110 26 N CA -0.223 52.849 53.050 0.037 0.000 0.949 26 N CB 0.468 38.972 38.487 0.029 0.000 1.110 26 N HN 0.674 nan 8.380 nan 0.000 0.490 27 I N 1.404 122.015 120.570 0.069 0.000 3.941 27 I HA 0.347 4.486 4.170 -0.053 0.000 0.335 27 I C -0.732 175.443 176.117 0.098 0.000 1.402 27 I CA -0.263 61.092 61.300 0.092 0.000 1.112 27 I CB 0.166 38.250 38.000 0.139 0.000 1.043 27 I HN 0.304 nan 8.210 nan 0.000 0.395 28 I N 2.281 122.896 120.570 0.076 0.000 2.377 28 I HA 0.496 4.635 4.170 -0.053 0.000 0.293 28 I C -0.013 176.142 176.117 0.063 0.000 0.987 28 I CA -0.347 60.997 61.300 0.074 0.000 1.185 28 I CB 1.632 39.667 38.000 0.059 0.000 1.341 28 I HN 0.288 nan 8.210 nan 0.000 0.455 29 R N 5.953 126.494 120.500 0.069 0.000 2.621 29 R HA 0.775 5.083 4.340 -0.053 0.000 0.292 29 R C -0.918 175.417 176.300 0.058 0.000 0.969 29 R CA -0.632 55.502 56.100 0.056 0.000 0.887 29 R CB 2.875 33.206 30.300 0.052 0.000 1.180 29 R HN 0.523 nan 8.270 nan 0.000 0.450 30 M N 0.997 120.622 119.600 0.042 0.000 2.572 30 M HA 0.296 4.744 4.480 -0.053 0.000 0.299 30 M C -1.351 174.959 176.300 0.017 0.000 1.205 30 M CA -0.857 54.465 55.300 0.035 0.000 0.876 30 M CB 2.536 35.151 32.600 0.025 0.000 1.728 30 M HN 0.401 nan 8.290 nan 0.000 0.458 31 D N 1.443 121.849 120.400 0.009 0.000 2.408 31 D HA 0.227 4.836 4.640 -0.053 0.000 0.261 31 D C 0.305 176.588 176.300 -0.029 0.000 1.190 31 D CA -0.092 53.905 54.000 -0.006 0.000 0.910 31 D CB 0.895 41.694 40.800 -0.001 0.000 1.097 31 D HN 0.619 nan 8.370 nan 0.000 0.522 32 E N 1.804 121.975 120.200 -0.049 0.000 2.110 32 E HA -0.172 4.146 4.350 -0.053 0.000 0.193 32 E C 1.782 178.332 176.600 -0.083 0.000 0.988 32 E CA 1.086 57.429 56.400 -0.096 0.000 0.804 32 E CB 0.157 29.791 29.700 -0.110 0.000 0.745 32 E HN 0.567 nan 8.360 nan 0.000 0.458 33 A N 1.516 124.304 122.820 -0.053 0.000 1.940 33 A HA -0.177 4.111 4.320 -0.053 0.000 0.219 33 A C 2.244 179.803 177.584 -0.042 0.000 1.176 33 A CA 1.927 53.938 52.037 -0.044 0.000 0.631 33 A CB -0.318 18.664 19.000 -0.029 0.000 0.814 33 A HN 0.307 nan 8.150 nan 0.000 0.446 34 S N -2.475 113.203 115.700 -0.036 0.000 2.554 34 S HA 0.513 4.951 4.470 -0.053 0.000 0.226 34 S C 0.838 175.420 174.600 -0.030 0.000 0.980 34 S CA 0.955 59.136 58.200 -0.031 0.000 0.939 34 S CB -0.077 63.108 63.200 -0.024 0.000 0.832 34 S HN 1.983 nan 8.310 nan 0.000 0.486 35 A N 0.370 123.167 122.820 -0.039 0.000 2.745 35 A HA -0.196 4.092 4.320 -0.053 0.000 0.296 35 A C 0.104 177.707 177.584 0.032 0.000 1.500 35 A CA 0.975 52.997 52.037 -0.026 0.000 0.766 35 A CB -2.407 16.581 19.000 -0.020 0.000 1.030 35 A HN 0.737 nan 8.150 nan 0.000 0.489 36 Q N -1.101 118.717 119.800 0.030 0.000 2.309 36 Q HA 0.661 4.969 4.340 -0.053 0.000 0.264 36 Q C -0.402 175.663 176.000 0.109 0.000 1.008 36 Q CA -0.410 55.434 55.803 0.068 0.000 0.853 36 Q CB 2.681 31.439 28.738 0.032 0.000 1.314 36 Q HN 0.858 nan 8.270 nan 0.000 0.448 37 V N 4.413 124.442 119.914 0.192 0.000 2.540 37 V HA 0.577 4.665 4.120 -0.053 0.000 0.302 37 V C -1.265 174.967 176.094 0.230 0.000 1.035 37 V CA -0.553 61.865 62.300 0.196 0.000 0.873 37 V CB 1.274 33.231 31.823 0.223 0.000 0.992 37 V HN 0.669 nan 8.190 nan 0.000 0.428 38 I N 6.724 127.392 120.570 0.163 0.000 2.406 38 I HA 0.497 4.635 4.170 -0.053 0.000 0.290 38 I C -0.704 175.508 176.117 0.160 0.000 0.999 38 I CA -0.949 60.445 61.300 0.157 0.000 1.124 38 I CB 2.123 40.182 38.000 0.097 0.000 1.289 38 I HN 0.308 nan 8.210 nan 0.000 0.441 39 V N 5.057 125.089 119.914 0.196 0.000 2.347 39 V HA 0.307 4.395 4.120 -0.053 0.000 0.280 39 V C -0.266 175.964 176.094 0.226 0.000 1.021 39 V CA -0.692 61.725 62.300 0.195 0.000 0.847 39 V CB 1.271 33.200 31.823 0.176 0.000 0.990 39 V HN 0.605 nan 8.190 nan 0.000 0.444 40 D N 6.188 126.709 120.400 0.201 0.000 2.294 40 D HA 0.363 4.971 4.640 -0.053 0.000 0.250 40 D C -2.346 174.070 176.300 0.193 0.000 1.058 40 D CA -1.266 52.834 54.000 0.166 0.000 0.950 40 D CB 1.762 42.622 40.800 0.100 0.000 1.158 40 D HN 0.299 nan 8.370 nan 0.000 0.453 41 P HA 0.105 nan 4.420 nan 0.000 0.268 41 P C -2.266 174.972 177.300 -0.103 0.000 1.204 41 P CA -0.798 62.240 63.100 -0.103 0.000 0.768 41 P CB -0.047 31.598 31.700 -0.092 0.000 0.842 42 P HA 0.363 nan 4.420 nan 0.000 0.274 42 P C -0.105 177.150 177.300 -0.076 0.000 1.260 42 P CA 0.367 63.408 63.100 -0.098 0.000 0.793 42 P CB 0.436 32.063 31.700 -0.121 0.000 1.048 56 R N 0.605 121.159 120.500 0.090 0.000 2.589 56 R HA 0.747 5.055 4.340 -0.053 0.000 0.293 56 R C -0.734 175.554 176.300 -0.020 0.000 0.963 56 R CA -0.253 55.837 56.100 -0.018 0.000 0.905 56 R CB 1.552 31.812 30.300 -0.068 0.000 1.144 56 R HN 0.535 nan 8.270 nan 0.000 0.459 57 T N 3.683 118.135 114.554 -0.170 0.000 2.855 57 T HA 0.528 4.846 4.350 -0.053 0.000 0.281 57 T C -1.060 173.453 174.700 -0.311 0.000 1.007 57 T CA -0.292 61.752 62.100 -0.095 0.000 1.009 57 T CB 0.722 69.550 68.868 -0.067 0.000 0.983 57 T HN 0.300 nan 8.240 nan 0.000 0.455 58 F N 0.680 120.604 119.950 -0.042 0.000 2.563 58 F HA 0.573 5.070 4.527 -0.051 0.000 0.316 58 F C 0.548 176.186 175.800 -0.270 0.000 1.076 58 F CA -0.842 57.047 58.000 -0.183 0.000 0.921 58 F CB 2.339 41.289 39.000 -0.083 0.000 1.209 58 F HN 0.343 nan 8.300 nan 0.000 0.462 59 T N 3.001 117.364 114.554 -0.318 0.000 2.812 59 T HA 0.662 4.980 4.350 -0.053 0.000 0.282 59 T C -0.972 173.400 174.700 -0.547 0.000 0.990 59 T CA -0.336 61.602 62.100 -0.270 0.000 0.960 59 T CB 0.685 69.452 68.868 -0.169 0.000 0.948 59 T HN 0.249 nan 8.240 nan 0.000 0.438 60 F N 0.315 120.276 119.950 0.019 0.000 2.835 60 F HA 0.434 4.930 4.527 -0.053 0.000 0.373 60 F C 1.565 177.343 175.800 -0.035 0.000 1.209 60 F CA -1.072 56.925 58.000 -0.005 0.000 1.082 60 F CB 0.778 39.769 39.000 -0.015 0.000 1.472 60 F HN 0.431 nan 8.300 nan 0.000 0.519 61 D N 0.045 120.560 120.400 0.192 0.000 2.194 61 D HA 0.240 4.849 4.640 -0.053 0.000 0.204 61 D C 0.018 176.317 176.300 -0.002 0.000 0.964 61 D CA 1.116 55.150 54.000 0.057 0.000 0.846 61 D CB 0.412 41.233 40.800 0.035 0.000 0.962 61 D HN 0.351 nan 8.370 nan 0.000 0.490 62 A N 0.155 122.969 122.820 -0.011 0.000 2.605 62 A HA 0.493 4.781 4.320 -0.053 0.000 0.294 62 A C -1.126 176.320 177.584 -0.229 0.000 1.062 62 A CA -0.720 51.209 52.037 -0.181 0.000 0.682 62 A CB 1.529 20.380 19.000 -0.249 0.000 1.278 62 A HN -0.035 nan 8.150 nan 0.000 0.410 63 V N -1.322 118.344 119.914 -0.413 0.000 2.876 63 V HA 0.919 5.007 4.120 -0.053 0.000 0.312 63 V C -1.415 174.338 176.094 -0.568 0.000 1.085 63 V CA -0.929 61.193 62.300 -0.298 0.000 0.945 63 V CB 1.400 33.175 31.823 -0.080 0.000 1.017 63 V HN 0.884 nan 8.190 nan 0.000 0.428 64 Y N 2.310 122.591 120.300 -0.032 0.000 2.373 64 Y HA 0.651 5.168 4.550 -0.054 0.000 0.336 64 Y C -0.031 175.868 175.900 -0.003 0.000 0.979 64 Y CA -0.719 57.366 58.100 -0.025 0.000 1.080 64 Y CB 1.798 40.231 38.460 -0.044 0.000 1.190 64 Y HN 0.989 nan 8.280 nan 0.000 0.446 65 D N 0.016 120.496 120.400 0.133 0.000 2.539 65 D HA 0.067 4.676 4.640 -0.053 0.000 0.280 65 D C 1.017 177.374 176.300 0.096 0.000 1.208 65 D CA -0.619 53.435 54.000 0.090 0.000 1.088 65 D CB 0.304 41.138 40.800 0.056 0.000 1.149 65 D HN 0.651 nan 8.370 nan 0.000 0.596 66 Q N -1.326 118.513 119.800 0.065 0.000 2.368 66 Q HA -0.155 4.154 4.340 -0.053 0.000 0.210 66 Q C 1.155 177.191 176.000 0.060 0.000 0.982 66 Q CA 1.801 57.636 55.803 0.054 0.000 0.884 66 Q CB -0.795 27.961 28.738 0.031 0.000 0.933 66 Q HN 0.589 nan 8.270 nan 0.000 0.460 67 T N -1.836 112.759 114.554 0.069 0.000 3.129 67 T HA 0.092 4.410 4.350 -0.053 0.000 0.251 67 T C 0.830 175.586 174.700 0.094 0.000 1.117 67 T CA 0.010 62.152 62.100 0.070 0.000 1.034 67 T CB 0.055 68.959 68.868 0.059 0.000 0.968 67 T HN 0.356 nan 8.240 nan 0.000 0.526 68 S N 0.185 115.956 115.700 0.118 0.000 2.580 68 S HA 0.509 4.948 4.470 -0.053 0.000 0.274 68 S C 0.072 174.737 174.600 0.107 0.000 1.329 68 S CA -0.913 57.364 58.200 0.128 0.000 1.036 68 S CB 0.424 63.724 63.200 0.168 0.000 0.919 68 S HN 0.446 nan 8.310 nan 0.000 0.515 69 C N 2.440 121.791 119.300 0.086 0.000 2.529 69 C HA 0.460 4.889 4.460 -0.053 0.000 0.329 69 C C 1.941 176.969 174.990 0.064 0.000 1.194 69 C CA -0.799 58.289 59.018 0.117 0.000 1.779 69 C CB 0.916 28.740 27.740 0.141 0.000 2.322 69 C HN 1.122 nan 8.230 nan 0.000 0.500 70 N N -0.275 118.478 118.700 0.089 0.000 2.104 70 N HA -0.222 4.486 4.740 -0.053 0.000 0.190 70 N C 1.420 176.981 175.510 0.085 0.000 1.024 70 N CA 1.557 54.624 53.050 0.029 0.000 0.853 70 N CB -0.141 38.303 38.487 -0.072 0.000 1.008 70 N HN 0.838 nan 8.380 nan 0.000 0.424 71 Y N 1.170 121.469 120.300 -0.001 0.000 2.181 71 Y HA -0.146 4.373 4.550 -0.053 0.000 0.288 71 Y C 2.379 178.312 175.900 0.055 0.000 1.146 71 Y CA 1.540 59.659 58.100 0.031 0.000 1.164 71 Y CB -0.417 38.052 38.460 0.014 0.000 0.982 71 Y HN -0.014 nan 8.280 nan 0.000 0.515 72 G N 0.450 109.202 108.800 -0.080 0.000 2.402 72 G HA2 -0.231 3.698 3.960 -0.053 0.000 0.216 72 G HA3 -0.231 3.698 3.960 -0.053 0.000 0.216 72 G C 1.599 176.340 174.900 -0.264 0.000 1.162 72 G CA 1.221 46.215 45.100 -0.177 0.000 0.777 72 G HN 0.499 nan 8.290 nan 0.000 0.539 73 I N -0.419 119.923 120.570 -0.380 0.000 2.315 73 I HA -0.078 4.061 4.170 -0.053 0.000 0.248 73 I C 2.393 178.125 176.117 -0.642 0.000 1.117 73 I CA 0.751 61.586 61.300 -0.774 0.000 1.404 73 I CB -0.245 37.166 38.000 -0.981 0.000 1.071 73 I HN 0.169 nan 8.210 nan 0.000 0.419 74 F N 1.887 121.611 119.950 -0.375 0.000 2.075 74 F HA -0.253 4.241 4.527 -0.056 0.000 0.297 74 F C 2.704 178.348 175.800 -0.261 0.000 1.113 74 F CA 1.659 59.568 58.000 -0.152 0.000 1.218 74 F CB -0.252 38.736 39.000 -0.018 0.000 0.984 74 F HN 0.004 nan 8.300 nan 0.000 0.472 75 Q N 0.380 120.017 119.800 -0.272 0.000 2.135 75 Q HA -0.162 4.147 4.340 -0.053 0.000 0.204 75 Q C 2.393 178.204 176.000 -0.314 0.000 0.981 75 Q CA 1.669 57.279 55.803 -0.322 0.000 0.856 75 Q CB -0.988 27.525 28.738 -0.376 0.000 0.902 75 Q HN 0.571 nan 8.270 nan 0.000 0.425 76 A N -0.582 122.068 122.820 -0.282 0.000 1.911 76 A HA 0.045 4.333 4.320 -0.053 0.000 0.212 76 A C 2.199 179.650 177.584 -0.222 0.000 1.189 76 A CA 1.261 53.186 52.037 -0.187 0.000 0.639 76 A CB 0.109 19.080 19.000 -0.047 0.000 0.839 76 A HN 0.270 nan 8.150 nan 0.000 0.449 77 S N -1.407 114.078 115.700 -0.358 0.000 2.641 77 S HA 0.208 4.646 4.470 -0.053 0.000 0.239 77 S C 1.393 175.776 174.600 -0.361 0.000 1.081 77 S CA 0.225 58.207 58.200 -0.364 0.000 0.904 77 S CB -0.264 62.685 63.200 -0.418 0.000 0.803 77 S HN 0.417 nan 8.310 nan 0.000 0.510 78 F N 2.469 122.172 119.950 -0.413 0.000 2.234 78 F HA 0.290 4.788 4.527 -0.049 0.000 0.296 78 F C 2.165 177.524 175.800 -0.736 0.000 1.089 78 F CA 0.265 57.968 58.000 -0.494 0.000 1.343 78 F CB -0.708 38.046 39.000 -0.411 0.000 1.040 78 F HN 0.073 nan 8.300 nan 0.000 0.498 79 K N 0.656 120.445 120.400 -1.018 0.000 2.089 79 K HA -0.204 4.084 4.320 -0.053 0.000 0.210 79 K C -0.777 175.570 176.600 -0.421 0.000 1.048 79 K CA 1.910 57.601 56.287 -0.994 0.000 0.926 79 K CB -1.195 30.768 32.500 -0.894 0.000 0.714 79 K HN 0.112 nan 8.250 nan 0.000 0.448 80 P HA -0.174 nan 4.420 nan 0.000 0.218 80 P C 0.975 178.232 177.300 -0.072 0.000 1.148 80 P CA 0.949 63.972 63.100 -0.129 0.000 0.822 80 P CB 0.088 31.718 31.700 -0.116 0.000 0.784 81 L N -1.448 119.730 121.223 -0.076 0.000 2.217 81 L HA -0.079 4.230 4.340 -0.053 0.000 0.211 81 L C 2.055 178.942 176.870 0.028 0.000 1.107 81 L CA 1.497 56.327 54.840 -0.017 0.000 0.783 81 L CB -1.200 40.860 42.059 0.003 0.000 0.919 81 L HN 0.042 nan 8.230 nan 0.000 0.442 82 I N -0.258 120.321 120.570 0.015 0.000 2.406 82 I HA -0.154 3.985 4.170 -0.053 0.000 0.249 82 I C 2.107 178.321 176.117 0.162 0.000 1.122 82 I CA 0.860 62.230 61.300 0.116 0.000 1.431 82 I CB -1.011 37.110 38.000 0.201 0.000 1.087 82 I HN 0.174 nan 8.210 nan 0.000 0.424 83 D N 1.382 121.866 120.400 0.140 0.000 2.178 83 D HA -0.090 4.519 4.640 -0.053 0.000 0.201 83 D C 2.271 178.670 176.300 0.165 0.000 0.980 83 D CA 1.356 55.461 54.000 0.175 0.000 0.842 83 D CB 0.103 40.985 40.800 0.138 0.000 0.948 83 D HN 0.273 nan 8.370 nan 0.000 0.472 84 A N 0.439 123.348 122.820 0.150 0.000 1.902 84 A HA -0.134 4.154 4.320 -0.053 0.000 0.217 84 A C 2.481 180.240 177.584 0.291 0.000 1.181 84 A CA 1.185 53.368 52.037 0.243 0.000 0.623 84 A CB -0.614 18.449 19.000 0.106 0.000 0.818 84 A HN 0.161 nan 8.150 nan 0.000 0.443 85 V N -0.041 119.990 119.914 0.195 0.000 2.427 85 V HA -0.202 3.886 4.120 -0.053 0.000 0.248 85 V C 2.436 178.617 176.094 0.145 0.000 1.051 85 V CA 1.656 64.056 62.300 0.167 0.000 1.048 85 V CB -0.777 31.125 31.823 0.132 0.000 0.666 85 V HN 0.544 nan 8.190 nan 0.000 0.456 86 L N -0.276 121.034 121.223 0.146 0.000 2.275 86 L HA -0.134 4.174 4.340 -0.053 0.000 0.215 86 L C 2.376 179.337 176.870 0.152 0.000 1.119 86 L CA 1.371 56.300 54.840 0.149 0.000 0.790 86 L CB -0.418 41.707 42.059 0.111 0.000 0.919 86 L HN 0.396 nan 8.230 nan 0.000 0.443 87 E N -0.685 119.596 120.200 0.135 0.000 2.442 87 E HA 0.042 4.361 4.350 -0.053 0.000 0.195 87 E C 1.381 177.937 176.600 -0.074 0.000 1.030 87 E CA 0.542 56.982 56.400 0.067 0.000 0.869 87 E CB 0.365 30.149 29.700 0.139 0.000 0.857 87 E HN 0.513 nan 8.360 nan 0.000 0.505 88 G N 0.555 109.330 108.800 -0.042 0.000 2.192 88 G HA2 -0.194 3.735 3.960 -0.053 0.000 0.193 88 G HA3 -0.194 3.735 3.960 -0.053 0.000 0.193 88 G C -0.135 174.675 174.900 -0.151 0.000 0.999 88 G CA -0.600 44.422 45.100 -0.130 0.000 0.659 88 G HN 0.079 nan 8.290 nan 0.000 0.503 89 F N 1.297 121.267 119.950 0.032 0.000 2.378 89 F HA 0.544 5.036 4.527 -0.058 0.000 0.325 89 F C 0.927 176.747 175.800 0.033 0.000 1.097 89 F CA -0.737 57.280 58.000 0.029 0.000 1.079 89 F CB 0.839 39.857 39.000 0.030 0.000 1.240 89 F HN 0.015 nan 8.300 nan 0.000 0.519 90 N N -0.028 118.831 118.700 0.265 0.000 2.509 90 N HA 0.544 5.252 4.740 -0.053 0.000 0.287 90 N C -1.308 174.284 175.510 0.138 0.000 1.121 90 N CA -0.331 52.811 53.050 0.153 0.000 0.977 90 N CB 1.075 39.627 38.487 0.108 0.000 1.167 90 N HN 0.389 nan 8.380 nan 0.000 0.476 91 S N 0.157 115.923 115.700 0.109 0.000 2.546 91 S HA 0.545 4.984 4.470 -0.053 0.000 0.274 91 S C -1.078 173.575 174.600 0.088 0.000 1.121 91 S CA -0.646 57.605 58.200 0.085 0.000 0.887 91 S CB 2.061 65.309 63.200 0.080 0.000 1.094 91 S HN 0.412 nan 8.310 nan 0.000 0.474 92 T N 2.348 116.960 114.554 0.096 0.000 2.916 92 T HA 0.591 4.910 4.350 -0.053 0.000 0.298 92 T C -1.008 173.781 174.700 0.148 0.000 1.031 92 T CA -0.357 61.821 62.100 0.130 0.000 0.993 92 T CB 0.769 69.733 68.868 0.160 0.000 1.045 92 T HN 0.455 nan 8.240 nan 0.000 0.454 93 I N 4.360 125.002 120.570 0.119 0.000 2.418 93 I HA 0.576 4.715 4.170 -0.053 0.000 0.287 93 I C -1.018 175.186 176.117 0.145 0.000 1.008 93 I CA -1.031 60.299 61.300 0.049 0.000 1.104 93 I CB 1.225 39.142 38.000 -0.138 0.000 1.264 93 I HN 0.636 nan 8.210 nan 0.000 0.438 94 F N 4.904 124.874 119.950 0.033 0.000 2.556 94 F HA 0.918 5.449 4.527 0.007 0.000 0.314 94 F C -0.551 175.307 175.800 0.097 0.000 1.106 94 F CA -0.992 57.046 58.000 0.064 0.000 0.911 94 F CB 1.270 40.329 39.000 0.097 0.000 1.190 94 F HN 0.368 nan 8.300 nan 0.000 0.448 95 A N 3.493 126.445 122.820 0.220 0.000 2.290 95 A HA 0.656 4.945 4.320 -0.053 0.000 0.310 95 A C -1.991 175.770 177.584 0.294 0.000 1.202 95 A CA -0.575 51.554 52.037 0.153 0.000 0.837 95 A CB 0.462 19.524 19.000 0.104 0.000 1.139 95 A HN 0.932 nan 8.150 nan 0.000 0.509 96 Y N 1.227 121.588 120.300 0.100 0.000 2.477 96 Y HA 0.643 5.155 4.550 -0.062 0.000 0.347 96 Y C 0.165 176.075 175.900 0.016 0.000 0.981 96 Y CA 0.287 58.453 58.100 0.109 0.000 1.033 96 Y CB 2.077 40.648 38.460 0.185 0.000 1.245 96 Y HN 1.418 nan 8.280 nan 0.000 0.455 97 G N 3.985 112.496 108.800 -0.482 0.000 2.350 97 G HA2 0.215 4.143 3.960 -0.053 0.000 0.304 97 G HA3 0.215 4.143 3.960 -0.053 0.000 0.304 97 G C -1.912 172.818 174.900 -0.283 0.000 1.421 97 G CA -0.771 44.173 45.100 -0.261 0.000 0.934 97 G HN 0.895 nan 8.290 nan 0.000 0.632 98 Q N -0.345 119.356 119.800 -0.165 0.000 2.454 98 Q HA 0.520 4.828 4.340 -0.053 0.000 0.247 98 Q C 0.042 175.991 176.000 -0.086 0.000 1.028 98 Q CA 0.164 55.891 55.803 -0.127 0.000 0.910 98 Q CB 0.385 29.078 28.738 -0.074 0.000 1.276 98 Q HN 0.400 nan 8.270 nan 0.000 0.489 99 T N 1.351 115.862 114.554 -0.072 0.000 2.934 99 T HA 0.287 4.606 4.350 -0.053 0.000 0.306 99 T C 1.090 175.774 174.700 -0.027 0.000 1.042 99 T CA 1.002 63.075 62.100 -0.045 0.000 1.145 99 T CB 0.124 68.969 68.868 -0.039 0.000 0.982 99 T HN 0.976 nan 8.240 nan 0.000 0.544 100 G N 1.948 110.740 108.800 -0.013 0.000 2.199 100 G HA2 -0.263 3.665 3.960 -0.053 0.000 0.254 100 G HA3 -0.263 3.665 3.960 -0.053 0.000 0.254 100 G C 1.144 176.043 174.900 -0.001 0.000 0.982 100 G CA 0.318 45.414 45.100 -0.007 0.000 0.632 100 G HN 1.034 nan 8.290 nan 0.000 0.529 101 A N -0.293 122.527 122.820 -0.000 0.000 1.969 101 A HA 0.496 4.784 4.320 -0.053 0.000 0.218 101 A C 2.523 180.132 177.584 0.041 0.000 1.169 101 A CA 2.529 54.571 52.037 0.009 0.000 0.635 101 A CB -0.331 18.666 19.000 -0.005 0.000 0.810 101 A HN 2.464 nan 8.150 nan 0.000 0.445 102 G N -1.599 107.244 108.800 0.072 0.000 2.240 102 G HA2 -0.114 3.814 3.960 -0.053 0.000 0.181 102 G HA3 -0.114 3.814 3.960 -0.053 0.000 0.181 102 G C 0.719 175.721 174.900 0.171 0.000 1.028 102 G CA 0.410 45.598 45.100 0.148 0.000 0.760 102 G HN 0.376 nan 8.290 nan 0.000 0.508 103 K N -0.013 120.457 120.400 0.117 0.000 2.002 103 K HA -0.050 4.238 4.320 -0.053 0.000 0.209 103 K C 2.494 179.170 176.600 0.126 0.000 1.048 103 K CA 1.923 58.274 56.287 0.108 0.000 0.930 103 K CB -0.294 32.255 32.500 0.082 0.000 0.714 103 K HN 0.240 nan 8.250 nan 0.000 0.438 104 T N 0.685 115.332 114.554 0.156 0.000 2.821 104 T HA -0.172 4.146 4.350 -0.053 0.000 0.267 104 T C 1.222 176.036 174.700 0.190 0.000 1.046 104 T CA 0.916 63.133 62.100 0.194 0.000 1.139 104 T CB -0.230 68.760 68.868 0.204 0.000 0.871 104 T HN 0.442 nan 8.240 nan 0.000 0.454 105 W N 1.800 123.134 121.300 0.058 0.000 2.358 105 W HA -0.182 4.447 4.660 -0.052 0.000 0.303 105 W C 1.751 178.297 176.519 0.045 0.000 1.208 105 W CA 1.317 58.688 57.345 0.044 0.000 1.274 105 W CB -0.466 29.009 29.460 0.025 0.000 1.138 105 W HN 0.215 nan 8.180 nan 0.000 0.515 106 T N 1.309 115.873 114.554 0.016 0.000 2.812 106 T HA -0.168 4.151 4.350 -0.053 0.000 0.264 106 T C 1.858 176.476 174.700 -0.137 0.000 1.042 106 T CA 1.611 63.680 62.100 -0.052 0.000 1.140 106 T CB -0.235 68.692 68.868 0.099 0.000 0.870 106 T HN -0.012 nan 8.240 nan 0.000 0.445 107 M N 0.483 120.019 119.600 -0.107 0.000 2.287 107 M HA 0.221 4.669 4.480 -0.053 0.000 0.266 107 M C 2.544 178.708 176.300 -0.227 0.000 1.079 107 M CA 1.096 56.289 55.300 -0.179 0.000 1.146 107 M CB -1.200 31.344 32.600 -0.092 0.000 1.374 107 M HN 0.379 nan 8.290 nan 0.000 0.435 108 G N -1.213 107.504 108.800 -0.138 0.000 2.720 108 G HA2 0.411 4.340 3.960 -0.053 0.000 0.204 108 G HA3 0.411 4.340 3.960 -0.053 0.000 0.204 108 G C 0.915 175.672 174.900 -0.239 0.000 1.113 108 G CA 0.581 45.616 45.100 -0.108 0.000 0.805 108 G HN 0.616 nan 8.290 nan 0.000 0.536 109 G N 0.866 109.388 108.800 -0.463 0.000 2.564 109 G HA2 -0.037 3.891 3.960 -0.053 0.000 0.273 109 G HA3 -0.037 3.891 3.960 -0.053 0.000 0.273 109 G C -0.059 174.575 174.900 -0.444 0.000 1.242 109 G CA 0.704 45.204 45.100 -0.999 0.000 0.951 109 G HN 1.490 nan 8.290 nan 0.000 0.564 110 N N -2.118 116.382 118.700 -0.332 0.000 3.157 110 N HA 0.627 5.335 4.740 -0.053 0.000 0.291 110 N C 0.541 176.032 175.510 -0.032 0.000 1.515 110 N CA -0.280 52.755 53.050 -0.025 0.000 0.807 110 N CB 0.605 39.200 38.487 0.180 0.000 1.672 110 N HN 0.460 nan 8.380 nan 0.000 0.592 111 K N -0.106 120.304 120.400 0.016 0.000 2.063 111 K HA -0.071 4.217 4.320 -0.053 0.000 0.208 111 K C 1.151 177.750 176.600 -0.002 0.000 1.048 111 K CA 1.738 58.026 56.287 0.002 0.000 0.928 111 K CB -0.333 32.176 32.500 0.016 0.000 0.713 111 K HN 0.613 nan 8.250 nan 0.000 0.442 112 E N 0.016 120.236 120.200 0.033 0.000 2.072 112 E HA -0.096 4.223 4.350 -0.053 0.000 0.191 112 E C 0.201 176.819 176.600 0.029 0.000 0.985 112 E CA 0.992 57.416 56.400 0.040 0.000 0.801 112 E CB 0.138 29.885 29.700 0.079 0.000 0.750 112 E HN 0.281 nan 8.360 nan 0.000 0.452 113 E N 0.817 121.036 120.200 0.031 0.000 2.873 113 E HA 0.154 4.472 4.350 -0.053 0.000 0.232 113 E C -2.586 173.895 176.600 -0.199 0.000 1.123 113 E CA -2.520 53.868 56.400 -0.020 0.000 0.809 113 E CB 0.703 30.484 29.700 0.135 0.000 1.366 113 E HN -0.076 nan 8.360 nan 0.000 0.400 114 P HA 0.010 nan 4.420 nan 0.000 0.265 114 P C 0.284 177.403 177.300 -0.302 0.000 1.187 114 P CA 0.289 63.245 63.100 -0.240 0.000 0.766 114 P CB 1.218 32.803 31.700 -0.191 0.000 0.820 115 G N 1.374 109.953 108.800 -0.369 0.000 2.510 115 G HA2 0.364 4.292 3.960 -0.053 0.000 0.280 115 G HA3 0.364 4.292 3.960 -0.053 0.000 0.280 115 G C 1.236 175.958 174.900 -0.297 0.000 1.386 115 G CA 0.032 44.920 45.100 -0.354 0.000 1.047 115 G HN 0.453 nan 8.290 nan 0.000 0.527 116 A N -0.841 121.817 122.820 -0.271 0.000 1.908 116 A HA -0.077 4.212 4.320 -0.053 0.000 0.218 116 A C 2.379 179.700 177.584 -0.439 0.000 1.181 116 A CA 1.662 53.506 52.037 -0.322 0.000 0.627 116 A CB -0.551 17.988 19.000 -0.769 0.000 0.818 116 A HN 0.526 nan 8.150 nan 0.000 0.445 117 I N 0.332 120.566 120.570 -0.559 0.000 2.090 117 I HA -0.163 3.976 4.170 -0.053 0.000 0.236 117 I C -0.288 175.063 176.117 -1.276 0.000 1.064 117 I CA 1.707 62.480 61.300 -0.878 0.000 1.324 117 I CB -1.160 36.318 38.000 -0.870 0.000 1.044 117 I HN 0.260 nan 8.210 nan 0.000 0.399 118 P HA -0.137 nan 4.420 nan 0.000 0.218 118 P C 0.931 177.933 177.300 -0.496 0.000 1.149 118 P CA 1.603 64.273 63.100 -0.716 0.000 0.817 118 P CB -0.248 31.231 31.700 -0.368 0.000 0.785 119 N N -0.208 118.169 118.700 -0.537 0.000 2.244 119 N HA -0.070 4.638 4.740 -0.053 0.000 0.183 119 N C 1.923 176.994 175.510 -0.732 0.000 1.016 119 N CA 1.052 53.683 53.050 -0.698 0.000 0.866 119 N CB -0.677 37.206 38.487 -1.007 0.000 0.980 119 N HN 0.125 nan 8.380 nan 0.000 0.430 120 S N 0.378 115.795 115.700 -0.471 0.000 2.368 120 S HA 0.051 4.489 4.470 -0.053 0.000 0.224 120 S C 1.839 176.494 174.600 0.091 0.000 1.029 120 S CA 0.572 58.742 58.200 -0.050 0.000 0.988 120 S CB -0.314 62.864 63.200 -0.038 0.000 0.838 120 S HN 0.341 nan 8.310 nan 0.000 0.462 121 F N 1.757 121.641 119.950 -0.110 0.000 2.069 121 F HA -0.174 4.318 4.527 -0.058 0.000 0.298 121 F C 2.617 178.451 175.800 0.057 0.000 1.113 121 F CA 1.103 59.084 58.000 -0.033 0.000 1.214 121 F CB -0.232 38.714 39.000 -0.091 0.000 0.978 121 F HN 0.165 nan 8.300 nan 0.000 0.474 122 K N -0.025 120.484 120.400 0.182 0.000 2.026 122 K HA -0.264 4.025 4.320 -0.053 0.000 0.208 122 K C 2.201 178.872 176.600 0.119 0.000 1.048 122 K CA 1.604 57.959 56.287 0.114 0.000 0.929 122 K CB -0.544 31.955 32.500 -0.001 0.000 0.713 122 K HN 0.308 nan 8.250 nan 0.000 0.439 123 H N 0.854 119.929 119.070 0.009 0.000 2.353 123 H HA -0.111 4.412 4.556 -0.054 0.000 0.300 123 H C 2.166 177.527 175.328 0.055 0.000 1.090 123 H CA 1.775 57.872 56.048 0.081 0.000 1.327 123 H CB -0.007 29.897 29.762 0.237 0.000 1.383 123 H HN 0.200 nan 8.280 nan 0.000 0.508 124 L N -0.320 120.918 121.223 0.025 0.000 1.989 124 L HA -0.231 4.077 4.340 -0.053 0.000 0.211 124 L C 2.552 179.201 176.870 -0.369 0.000 1.071 124 L CA 1.443 56.171 54.840 -0.187 0.000 0.749 124 L CB -0.576 41.343 42.059 -0.233 0.000 0.890 124 L HN 0.188 nan 8.230 nan 0.000 0.431 125 F N -0.135 119.751 119.950 -0.107 0.000 2.407 125 F HA -0.145 4.351 4.527 -0.051 0.000 0.299 125 F C 2.214 177.919 175.800 -0.160 0.000 1.097 125 F CA 0.846 58.761 58.000 -0.142 0.000 1.422 125 F CB -0.417 38.527 39.000 -0.093 0.000 1.067 125 F HN 0.100 nan 8.300 nan 0.000 0.539 126 D N 0.023 120.414 120.400 -0.015 0.000 2.117 126 D HA -0.116 4.492 4.640 -0.053 0.000 0.198 126 D C 2.379 178.592 176.300 -0.145 0.000 0.982 126 D CA 1.377 55.339 54.000 -0.063 0.000 0.828 126 D CB -0.455 40.304 40.800 -0.068 0.000 0.967 126 D HN 0.200 nan 8.370 nan 0.000 0.464 127 A N 0.570 123.226 122.820 -0.272 0.000 1.898 127 A HA -0.106 4.183 4.320 -0.053 0.000 0.216 127 A C 2.373 179.785 177.584 -0.285 0.000 1.181 127 A CA 0.803 52.676 52.037 -0.273 0.000 0.620 127 A CB -0.671 18.130 19.000 -0.332 0.000 0.819 127 A HN 0.190 nan 8.150 nan 0.000 0.442 128 I N -0.023 120.297 120.570 -0.417 0.000 2.226 128 I HA -0.293 3.845 4.170 -0.053 0.000 0.245 128 I C 2.153 178.119 176.117 -0.251 0.000 1.100 128 I CA 1.639 62.571 61.300 -0.614 0.000 1.374 128 I CB -0.549 37.041 38.000 -0.683 0.000 1.057 128 I HN 0.447 nan 8.210 nan 0.000 0.413 129 N N -0.028 118.608 118.700 -0.108 0.000 2.309 129 N HA -0.113 4.595 4.740 -0.053 0.000 0.182 129 N C 1.534 177.029 175.510 -0.024 0.000 1.018 129 N CA 0.991 54.024 53.050 -0.028 0.000 0.876 129 N CB 0.059 38.546 38.487 -0.000 0.000 0.972 129 N HN 0.173 nan 8.380 nan 0.000 0.434 130 S N 0.063 115.735 115.700 -0.046 0.000 2.593 130 S HA 0.031 4.469 4.470 -0.053 0.000 0.217 130 S C 0.641 175.243 174.600 0.002 0.000 0.966 130 S CA -0.265 57.923 58.200 -0.019 0.000 0.914 130 S CB 0.111 63.295 63.200 -0.025 0.000 0.776 130 S HN 0.328 nan 8.310 nan 0.000 0.523 131 S N 1.332 117.036 115.700 0.007 0.000 2.601 131 S HA 0.426 4.864 4.470 -0.053 0.000 0.271 131 S C 0.253 174.909 174.600 0.093 0.000 1.305 131 S CA -0.688 57.559 58.200 0.079 0.000 1.022 131 S CB 0.806 64.118 63.200 0.187 0.000 0.940 131 S HN 0.114 nan 8.310 nan 0.000 0.525 132 S N 1.906 117.661 115.700 0.092 0.000 2.563 132 S HA 0.078 4.516 4.470 -0.053 0.000 0.284 132 S C 1.146 175.796 174.600 0.083 0.000 1.331 132 S CA -0.587 57.654 58.200 0.069 0.000 1.047 132 S CB 0.585 63.816 63.200 0.052 0.000 0.859 132 S HN 0.760 nan 8.310 nan 0.000 0.514 133 S N 1.643 117.379 115.700 0.060 0.000 2.595 133 S HA -0.079 4.359 4.470 -0.053 0.000 0.235 133 S C 1.403 176.030 174.600 0.045 0.000 0.974 133 S CA 0.417 58.653 58.200 0.059 0.000 0.942 133 S CB -0.738 62.487 63.200 0.041 0.000 0.766 133 S HN 0.850 nan 8.310 nan 0.000 0.536 134 N N 0.752 119.474 118.700 0.037 0.000 2.370 134 N HA 0.044 4.752 4.740 -0.053 0.000 0.198 134 N C -0.184 175.321 175.510 -0.009 0.000 1.156 134 N CA -0.174 52.883 53.050 0.012 0.000 0.839 134 N CB 0.192 38.684 38.487 0.007 0.000 0.989 134 N HN 0.330 nan 8.380 nan 0.000 0.468 135 Q N 0.638 120.444 119.800 0.010 0.000 2.304 135 Q HA 0.311 4.619 4.340 -0.053 0.000 0.270 135 Q C -1.497 174.463 176.000 -0.066 0.000 1.035 135 Q CA -0.576 55.180 55.803 -0.080 0.000 0.781 135 Q CB 1.993 30.689 28.738 -0.069 0.000 1.261 135 Q HN 0.274 nan 8.270 nan 0.000 0.444 136 N N 2.167 120.753 118.700 -0.190 0.000 2.400 136 N HA 0.507 5.215 4.740 -0.053 0.000 0.288 136 N C -1.379 173.984 175.510 -0.246 0.000 1.024 136 N CA -0.285 52.714 53.050 -0.086 0.000 0.894 136 N CB 1.076 39.531 38.487 -0.054 0.000 1.173 136 N HN 0.245 nan 8.380 nan 0.000 0.487 137 F N 1.537 121.492 119.950 0.008 0.000 2.492 137 F HA 0.501 4.994 4.527 -0.056 0.000 0.327 137 F C 0.001 175.811 175.800 0.015 0.000 1.079 137 F CA -0.808 57.192 58.000 0.001 0.000 0.967 137 F CB 1.504 40.496 39.000 -0.013 0.000 1.169 137 F HN 0.139 nan 8.300 nan 0.000 0.472 138 L N 3.555 124.886 121.223 0.181 0.000 2.376 138 L HA 0.722 5.031 4.340 -0.053 0.000 0.275 138 L C -1.699 175.242 176.870 0.118 0.000 0.987 138 L CA -0.712 54.200 54.840 0.120 0.000 0.828 138 L CB 1.511 43.604 42.059 0.056 0.000 1.249 138 L HN 0.381 nan 8.230 nan 0.000 0.409 139 V N 6.347 126.335 119.914 0.124 0.000 2.409 139 V HA 0.499 4.587 4.120 -0.053 0.000 0.291 139 V C -0.067 176.091 176.094 0.107 0.000 1.020 139 V CA -0.357 62.000 62.300 0.094 0.000 0.848 139 V CB 1.815 33.682 31.823 0.073 0.000 0.990 139 V HN 0.558 nan 8.190 nan 0.000 0.430 140 I N 3.811 124.431 120.570 0.082 0.000 2.436 140 I HA 0.692 4.830 4.170 -0.053 0.000 0.289 140 I C 0.609 176.779 176.117 0.089 0.000 1.010 140 I CA -0.381 60.966 61.300 0.079 0.000 1.098 140 I CB 2.122 40.149 38.000 0.046 0.000 1.266 140 I HN 0.708 nan 8.210 nan 0.000 0.434 141 G N 3.314 112.178 108.800 0.107 0.000 2.420 141 G HA2 0.738 4.666 3.960 -0.053 0.000 0.331 141 G HA3 0.738 4.666 3.960 -0.053 0.000 0.331 141 G C -1.021 173.875 174.900 -0.007 0.000 1.168 141 G CA -0.318 44.825 45.100 0.072 0.000 0.936 141 G HN 0.524 nan 8.290 nan 0.000 0.479 142 S N -0.616 114.921 115.700 -0.271 0.000 2.579 142 S HA 0.649 5.088 4.470 -0.053 0.000 0.272 142 S C -2.080 172.204 174.600 -0.527 0.000 1.141 142 S CA -0.480 57.593 58.200 -0.211 0.000 0.843 142 S CB 1.931 65.094 63.200 -0.063 0.000 1.122 142 S HN 0.576 nan 8.310 nan 0.000 0.468 143 Y N 2.612 122.656 120.300 -0.427 0.000 2.362 143 Y HA 0.618 5.130 4.550 -0.063 0.000 0.326 143 Y C -1.826 173.992 175.900 -0.136 0.000 1.083 143 Y CA -1.687 56.175 58.100 -0.398 0.000 1.073 143 Y CB 0.757 38.982 38.460 -0.391 0.000 1.211 143 Y HN 0.700 nan 8.280 nan 0.000 0.433 144 L N 2.482 123.728 121.223 0.039 0.000 2.327 144 L HA 0.865 5.173 4.340 -0.053 0.000 0.258 144 L C -1.146 175.680 176.870 -0.073 0.000 1.024 144 L CA -1.115 53.697 54.840 -0.046 0.000 0.825 144 L CB 2.347 44.415 42.059 0.015 0.000 1.386 144 L HN 0.573 nan 8.230 nan 0.000 0.417 145 E N 1.236 121.403 120.200 -0.054 0.000 2.248 145 E HA 0.604 4.922 4.350 -0.053 0.000 0.267 145 E C -1.935 174.707 176.600 0.071 0.000 0.877 145 E CA -0.897 55.501 56.400 -0.003 0.000 0.759 145 E CB 2.250 31.922 29.700 -0.047 0.000 1.182 145 E HN 0.776 nan 8.360 nan 0.000 0.418 146 L N 5.773 127.082 121.223 0.143 0.000 2.298 146 L HA 0.505 4.813 4.340 -0.053 0.000 0.284 146 L C -2.038 174.987 176.870 0.258 0.000 1.013 146 L CA -0.577 54.371 54.840 0.181 0.000 0.824 146 L CB 0.990 43.161 42.059 0.185 0.000 1.221 146 L HN 0.602 nan 8.230 nan 0.000 0.418 147 Y N 5.031 125.367 120.300 0.059 0.000 2.433 147 Y HA 0.325 4.841 4.550 -0.056 0.000 0.337 147 Y C 0.570 176.488 175.900 0.029 0.000 1.026 147 Y CA -0.857 57.261 58.100 0.030 0.000 1.037 147 Y CB 1.265 39.724 38.460 -0.002 0.000 1.245 147 Y HN 0.807 nan 8.280 nan 0.000 0.443 148 N N 3.664 121.981 118.700 -0.638 0.000 2.721 148 N HA -0.218 4.490 4.740 -0.053 0.000 0.249 148 N C -0.432 174.976 175.510 -0.169 0.000 1.072 148 N CA 1.620 54.383 53.050 -0.478 0.000 0.710 148 N CB -0.593 37.543 38.487 -0.586 0.000 0.993 148 N HN 0.779 nan 8.380 nan 0.000 0.547 149 E N -2.219 117.933 120.200 -0.081 0.000 2.791 149 E HA -0.253 4.065 4.350 -0.053 0.000 0.271 149 E C -0.827 175.770 176.600 -0.005 0.000 1.044 149 E CA 1.385 57.771 56.400 -0.023 0.000 0.814 149 E CB -1.550 28.132 29.700 -0.030 0.000 1.400 149 E HN 0.804 nan 8.360 nan 0.000 0.423 150 E N -0.195 120.015 120.200 0.017 0.000 2.210 150 E HA 0.546 4.864 4.350 -0.053 0.000 0.266 150 E C 0.198 176.834 176.600 0.060 0.000 0.883 150 E CA -0.683 55.740 56.400 0.038 0.000 0.761 150 E CB 1.610 31.343 29.700 0.055 0.000 1.156 150 E HN 0.033 nan 8.360 nan 0.000 0.412 151 I N 2.726 123.318 120.570 0.037 0.000 2.331 151 I HA 0.327 4.465 4.170 -0.053 0.000 0.292 151 I C 0.193 176.326 176.117 0.027 0.000 0.998 151 I CA -0.480 60.840 61.300 0.034 0.000 1.267 151 I CB 0.952 38.960 38.000 0.014 0.000 1.386 151 I HN 0.222 nan 8.210 nan 0.000 0.476 152 R N 4.602 125.115 120.500 0.023 0.000 2.562 152 R HA 0.221 4.529 4.340 -0.053 0.000 0.298 152 R C -1.073 175.218 176.300 -0.016 0.000 0.961 152 R CA -0.712 55.391 56.100 0.005 0.000 0.881 152 R CB 1.643 31.943 30.300 0.001 0.000 1.159 152 R HN 0.549 nan 8.270 nan 0.000 0.450 153 D N 4.949 125.344 120.400 -0.008 0.000 2.336 153 D HA 0.036 4.644 4.640 -0.053 0.000 0.249 153 D C 1.086 177.367 176.300 -0.031 0.000 1.213 153 D CA -0.026 53.972 54.000 -0.005 0.000 0.870 153 D CB 0.953 41.768 40.800 0.026 0.000 1.076 153 D HN 0.560 nan 8.370 nan 0.000 0.483 154 L N 4.114 125.280 121.223 -0.095 0.000 2.465 154 L HA -0.096 4.213 4.340 -0.053 0.000 0.224 154 L C 1.699 178.547 176.870 -0.037 0.000 1.145 154 L CA 0.132 54.885 54.840 -0.146 0.000 0.834 154 L CB -0.030 41.752 42.059 -0.462 0.000 0.944 154 L HN 0.526 nan 8.230 nan 0.000 0.451 155 I N -0.388 120.192 120.570 0.018 0.000 2.512 155 I HA -0.114 4.024 4.170 -0.053 0.000 0.247 155 I C 2.108 178.259 176.117 0.056 0.000 1.094 155 I CA 1.301 62.625 61.300 0.040 0.000 1.427 155 I CB -0.712 37.297 38.000 0.014 0.000 1.149 155 I HN 0.161 nan 8.210 nan 0.000 0.438 156 K N 0.536 120.980 120.400 0.073 0.000 2.400 156 K HA 0.041 4.329 4.320 -0.053 0.000 0.194 156 K C 0.380 177.000 176.600 0.035 0.000 1.033 156 K CA 0.025 56.349 56.287 0.062 0.000 1.021 156 K CB 0.174 32.715 32.500 0.069 0.000 0.808 156 K HN 0.205 nan 8.250 nan 0.000 0.505 157 N N 1.911 120.623 118.700 0.021 0.000 2.747 157 N HA -0.156 4.552 4.740 -0.053 0.000 0.249 157 N C -1.278 174.238 175.510 0.010 0.000 1.107 157 N CA 0.377 53.431 53.050 0.007 0.000 0.707 157 N CB -1.110 37.382 38.487 0.008 0.000 1.054 157 N HN 0.221 nan 8.380 nan 0.000 0.555 158 N N 0.522 119.230 118.700 0.014 0.000 2.518 158 N HA 0.254 4.963 4.740 -0.053 0.000 0.283 158 N C 0.435 175.952 175.510 0.012 0.000 1.119 158 N CA 0.286 53.345 53.050 0.014 0.000 0.983 158 N CB 1.315 39.813 38.487 0.018 0.000 1.139 158 N HN 0.367 nan 8.380 nan 0.000 0.465 159 T N -2.005 112.557 114.554 0.013 0.000 2.938 159 T HA 0.410 4.728 4.350 -0.053 0.000 0.285 159 T C 0.118 174.827 174.700 0.015 0.000 1.028 159 T CA -0.786 61.324 62.100 0.016 0.000 1.005 159 T CB 1.333 70.213 68.868 0.019 0.000 1.157 159 T HN 0.506 nan 8.240 nan 0.000 0.550 160 K N 0.355 120.766 120.400 0.020 0.000 3.035 160 K HA -0.132 4.156 4.320 -0.053 0.000 0.262 160 K C -0.376 176.226 176.600 0.003 0.000 1.024 160 K CA 0.103 56.398 56.287 0.013 0.000 0.748 160 K CB -1.813 30.694 32.500 0.012 0.000 1.247 160 K HN 0.534 nan 8.250 nan 0.000 0.482 161 L N 1.961 123.185 121.223 0.002 0.000 2.410 161 L HA 0.190 4.498 4.340 -0.053 0.000 0.273 161 L C -1.164 175.690 176.870 -0.026 0.000 1.152 161 L CA -1.649 53.186 54.840 -0.008 0.000 0.855 161 L CB -0.071 41.986 42.059 -0.003 0.000 1.129 161 L HN -0.007 nan 8.230 nan 0.000 0.463 162 P HA 0.135 nan 4.420 nan 0.000 0.277 162 P C -0.944 176.284 177.300 -0.119 0.000 1.240 162 P CA -0.648 62.411 63.100 -0.067 0.000 0.798 162 P CB 1.650 33.312 31.700 -0.063 0.000 0.979 163 L N 2.990 124.136 121.223 -0.128 0.000 2.264 163 L HA 0.363 4.672 4.340 -0.053 0.000 0.289 163 L C 0.396 177.111 176.870 -0.258 0.000 1.044 163 L CA 0.106 54.836 54.840 -0.183 0.000 0.807 163 L CB 0.330 42.322 42.059 -0.111 0.000 1.192 163 L HN 0.320 nan 8.230 nan 0.000 0.425 164 K N 3.450 123.551 120.400 -0.500 0.000 2.306 164 K HA 0.674 4.962 4.320 -0.053 0.000 0.236 164 K C -1.197 175.143 176.600 -0.433 0.000 1.013 164 K CA -0.886 55.083 56.287 -0.530 0.000 0.857 164 K CB 2.303 34.344 32.500 -0.764 0.000 1.214 164 K HN 0.547 nan 8.250 nan 0.000 0.449 165 E N 1.509 121.649 120.200 -0.100 0.000 2.347 165 E HA 0.155 4.473 4.350 -0.053 0.000 0.285 165 E C -2.161 174.528 176.600 0.148 0.000 0.925 165 E CA -0.483 55.971 56.400 0.089 0.000 0.779 165 E CB 1.516 31.226 29.700 0.017 0.000 1.233 165 E HN 0.679 nan 8.360 nan 0.000 0.414 166 D N 1.929 122.437 120.400 0.180 0.000 2.579 166 D HA 0.278 4.887 4.640 -0.053 0.000 0.257 166 D C -0.001 176.333 176.300 0.056 0.000 1.176 166 D CA -0.727 53.334 54.000 0.102 0.000 0.914 166 D CB 1.188 42.049 40.800 0.101 0.000 1.431 166 D HN 0.292 nan 8.370 nan 0.000 0.454 167 K N -1.063 119.354 120.400 0.029 0.000 2.366 167 K HA 0.068 4.357 4.320 -0.053 0.000 0.198 167 K C 0.846 177.445 176.600 -0.001 0.000 1.044 167 K CA 0.927 57.221 56.287 0.012 0.000 0.973 167 K CB 0.040 32.545 32.500 0.008 0.000 0.767 167 K HN 0.435 nan 8.250 nan 0.000 0.475 168 T N -0.323 114.225 114.554 -0.010 0.000 3.069 168 T HA 0.125 4.443 4.350 -0.053 0.000 0.252 168 T C 1.242 175.912 174.700 -0.050 0.000 1.053 168 T CA 0.177 62.259 62.100 -0.030 0.000 0.964 168 T CB 0.312 69.157 68.868 -0.038 0.000 1.005 168 T HN 0.137 nan 8.240 nan 0.000 0.532 169 R N -0.136 120.337 120.500 -0.044 0.000 2.612 169 R HA 0.382 4.690 4.340 -0.053 0.000 0.260 169 R C 1.108 177.413 176.300 0.009 0.000 0.943 169 R CA 0.634 56.688 56.100 -0.076 0.000 1.036 169 R CB 0.583 30.737 30.300 -0.243 0.000 1.520 169 R HN 0.344 nan 8.270 nan 0.000 0.563 170 G N 1.652 110.481 108.800 0.048 0.000 2.598 170 G HA2 -0.327 3.602 3.960 -0.053 0.000 0.244 170 G HA3 -0.327 3.602 3.960 -0.053 0.000 0.244 170 G C -0.469 174.522 174.900 0.151 0.000 1.302 170 G CA -0.018 45.120 45.100 0.064 0.000 0.903 170 G HN 0.218 nan 8.290 nan 0.000 0.575 171 I N 1.651 122.279 120.570 0.096 0.000 2.529 171 I HA 0.646 4.784 4.170 -0.053 0.000 0.284 171 I C 0.249 176.477 176.117 0.186 0.000 1.082 171 I CA -0.336 61.017 61.300 0.089 0.000 1.406 171 I CB 0.171 38.171 38.000 0.001 0.000 1.405 171 I HN 1.037 nan 8.210 nan 0.000 0.548 172 Y N 4.797 125.088 120.300 -0.015 0.000 2.609 172 Y HA 0.693 5.206 4.550 -0.061 0.000 0.336 172 Y C -1.599 174.296 175.900 -0.007 0.000 1.129 172 Y CA -1.608 56.486 58.100 -0.011 0.000 1.040 172 Y CB 0.545 38.998 38.460 -0.011 0.000 1.310 172 Y HN 0.173 nan 8.280 nan 0.000 0.460 173 V N 2.720 122.656 119.914 0.036 0.000 2.364 173 V HA 0.175 4.263 4.120 -0.053 0.000 0.272 173 V C -0.383 175.716 176.094 0.010 0.000 1.036 173 V CA -0.359 61.910 62.300 -0.051 0.000 0.880 173 V CB 0.753 32.580 31.823 0.007 0.000 0.991 173 V HN 0.770 nan 8.190 nan 0.000 0.460 174 D N 4.131 124.459 120.400 -0.120 0.000 2.382 174 D HA 0.393 5.001 4.640 -0.053 0.000 0.259 174 D C 1.151 177.473 176.300 0.038 0.000 1.224 174 D CA 1.656 55.659 54.000 0.006 0.000 0.894 174 D CB 0.893 41.650 40.800 -0.071 0.000 1.127 174 D HN 0.894 nan 8.370 nan 0.000 0.487 175 G N 3.066 111.911 108.800 0.075 0.000 2.195 175 G HA2 -0.264 3.665 3.960 -0.053 0.000 0.246 175 G HA3 -0.264 3.665 3.960 -0.053 0.000 0.246 175 G C 0.302 175.223 174.900 0.036 0.000 0.984 175 G CA 0.135 45.260 45.100 0.042 0.000 0.633 175 G HN 0.590 nan 8.290 nan 0.000 0.525 176 L N 3.198 124.450 121.223 0.048 0.000 2.462 176 L HA 0.586 4.894 4.340 -0.053 0.000 0.272 176 L C 1.171 178.056 176.870 0.026 0.000 1.166 176 L CA 0.231 55.096 54.840 0.042 0.000 0.880 176 L CB 0.613 42.702 42.059 0.051 0.000 1.142 176 L HN 0.693 nan 8.230 nan 0.000 0.473 177 S N 6.326 122.043 115.700 0.028 0.000 2.549 177 S HA 0.423 4.862 4.470 -0.053 0.000 0.283 177 S C -0.041 174.500 174.600 -0.098 0.000 1.320 177 S CA -0.743 57.426 58.200 -0.052 0.000 1.058 177 S CB 0.552 63.756 63.200 0.007 0.000 0.882 177 S HN 0.589 nan 8.310 nan 0.000 0.498 178 M N 3.009 122.452 119.600 -0.261 0.000 2.364 178 M HA 0.357 4.806 4.480 -0.053 0.000 0.334 178 M C -1.232 174.827 176.300 -0.402 0.000 1.107 178 M CA -0.330 54.866 55.300 -0.174 0.000 0.988 178 M CB 1.323 33.870 32.600 -0.089 0.000 1.673 178 M HN 0.815 nan 8.290 nan 0.000 0.441 179 H N 0.806 119.872 119.070 -0.006 0.000 2.646 179 H HA 0.432 4.955 4.556 -0.056 0.000 0.328 179 H C -0.379 174.958 175.328 0.016 0.000 0.998 179 H CA -0.595 55.455 56.048 0.004 0.000 1.225 179 H CB 1.368 31.133 29.762 0.004 0.000 1.457 179 H HN 0.486 nan 8.280 nan 0.000 0.505 180 R N 3.095 123.647 120.500 0.086 0.000 2.389 180 R HA 0.405 4.713 4.340 -0.053 0.000 0.295 180 R C -0.693 175.663 176.300 0.094 0.000 1.075 180 R CA -0.463 55.686 56.100 0.081 0.000 1.005 180 R CB 0.307 30.637 30.300 0.049 0.000 0.987 180 R HN 0.503 nan 8.270 nan 0.000 0.452 181 V N 1.035 121.020 119.914 0.118 0.000 2.962 181 V HA 0.546 4.634 4.120 -0.053 0.000 0.313 181 V C 0.201 176.384 176.094 0.147 0.000 1.099 181 V CA -0.261 62.095 62.300 0.093 0.000 0.971 181 V CB 1.978 33.852 31.823 0.085 0.000 1.028 181 V HN 0.934 nan 8.190 nan 0.000 0.430 182 T N -1.786 112.733 114.554 -0.057 0.000 3.058 182 T HA 0.391 4.709 4.350 -0.053 0.000 0.278 182 T C 0.482 174.719 174.700 -0.771 0.000 0.974 182 T CA 0.548 62.579 62.100 -0.115 0.000 0.893 182 T CB -0.292 68.547 68.868 -0.048 0.000 1.138 182 T HN 1.485 nan 8.240 nan 0.000 0.529 183 T N -2.153 111.718 114.554 -1.139 0.000 2.883 183 T HA 0.784 5.102 4.350 -0.053 0.000 0.301 183 T C 1.246 175.245 174.700 -1.169 0.000 1.158 183 T CA -0.234 61.080 62.100 -1.310 0.000 1.007 183 T CB 1.472 70.013 68.868 -0.545 0.000 1.186 183 T HN 0.017 nan 8.240 nan 0.000 0.499 184 A N 1.047 123.456 122.820 -0.685 0.000 1.930 184 A HA 0.339 4.627 4.320 -0.053 0.000 0.217 184 A C 2.539 180.036 177.584 -0.145 0.000 1.175 184 A CA 1.772 53.746 52.037 -0.104 0.000 0.627 184 A CB -1.428 17.628 19.000 0.094 0.000 0.815 184 A HN 1.408 nan 8.150 nan 0.000 0.443 185 A N -0.113 122.601 122.820 -0.176 0.000 1.940 185 A HA -0.220 4.068 4.320 -0.053 0.000 0.219 185 A C 1.928 179.430 177.584 -0.137 0.000 1.176 185 A CA 1.786 53.750 52.037 -0.121 0.000 0.631 185 A CB -0.528 18.402 19.000 -0.116 0.000 0.814 185 A HN 0.645 nan 8.150 nan 0.000 0.446 186 E N -0.444 119.640 120.200 -0.193 0.000 2.077 186 E HA -0.132 4.186 4.350 -0.053 0.000 0.193 186 E C 1.983 178.473 176.600 -0.183 0.000 0.989 186 E CA 1.049 57.354 56.400 -0.158 0.000 0.800 186 E CB -0.235 29.371 29.700 -0.158 0.000 0.746 186 E HN 0.636 nan 8.360 nan 0.000 0.452 187 L N 0.467 121.502 121.223 -0.313 0.000 2.056 187 L HA -0.169 4.140 4.340 -0.053 0.000 0.207 187 L C 2.535 179.091 176.870 -0.523 0.000 1.078 187 L CA 0.814 55.276 54.840 -0.630 0.000 0.749 187 L CB -0.223 40.985 42.059 -1.418 0.000 0.901 187 L HN 0.060 nan 8.230 nan 0.000 0.433 188 S N -0.254 115.307 115.700 -0.231 0.000 2.399 188 S HA -0.165 4.274 4.470 -0.053 0.000 0.231 188 S C 2.117 176.725 174.600 0.013 0.000 1.022 188 S CA 1.140 59.370 58.200 0.050 0.000 0.983 188 S CB -0.206 63.043 63.200 0.082 0.000 0.803 188 S HN 0.505 nan 8.310 nan 0.000 0.480 189 A N 1.202 124.004 122.820 -0.030 0.000 1.930 189 A HA 0.035 4.323 4.320 -0.053 0.000 0.217 189 A C 2.058 179.656 177.584 0.023 0.000 1.175 189 A CA 0.994 53.029 52.037 -0.003 0.000 0.627 189 A CB -0.567 18.417 19.000 -0.027 0.000 0.815 189 A HN 0.462 nan 8.150 nan 0.000 0.443 190 L N -1.290 119.937 121.223 0.008 0.000 2.056 190 L HA -0.152 4.156 4.340 -0.053 0.000 0.207 190 L C 2.797 179.798 176.870 0.218 0.000 1.078 190 L CA 1.615 56.490 54.840 0.057 0.000 0.749 190 L CB -0.414 41.665 42.059 0.032 0.000 0.901 190 L HN 0.571 nan 8.230 nan 0.000 0.433 191 M N -0.005 119.708 119.600 0.188 0.000 2.086 191 M HA -0.236 4.212 4.480 -0.053 0.000 0.261 191 M C 1.696 178.124 176.300 0.213 0.000 1.067 191 M CA 1.948 57.315 55.300 0.112 0.000 1.116 191 M CB -0.150 32.366 32.600 -0.140 0.000 1.348 191 M HN 0.157 nan 8.290 nan 0.000 0.407 192 D N 0.649 121.156 120.400 0.178 0.000 2.123 192 D HA -0.196 4.413 4.640 -0.053 0.000 0.196 192 D C 1.943 178.380 176.300 0.229 0.000 0.992 192 D CA 1.067 55.200 54.000 0.221 0.000 0.833 192 D CB -0.407 40.473 40.800 0.134 0.000 0.954 192 D HN 0.283 nan 8.370 nan 0.000 0.455 193 K N 0.793 121.299 120.400 0.177 0.000 2.002 193 K HA -0.073 4.216 4.320 -0.053 0.000 0.209 193 K C 2.115 178.823 176.600 0.181 0.000 1.048 193 K CA 1.501 57.873 56.287 0.142 0.000 0.930 193 K CB -0.779 31.774 32.500 0.087 0.000 0.714 193 K HN 0.204 nan 8.250 nan 0.000 0.438 194 G N 0.145 109.109 108.800 0.273 0.000 2.418 194 G HA2 -0.229 3.700 3.960 -0.053 0.000 0.217 194 G HA3 -0.229 3.700 3.960 -0.053 0.000 0.217 194 G C 1.745 176.782 174.900 0.228 0.000 1.158 194 G CA 0.386 45.611 45.100 0.208 0.000 0.771 194 G HN 0.341 nan 8.290 nan 0.000 0.545 195 F N 1.552 121.648 119.950 0.245 0.000 2.161 195 F HA -0.157 4.341 4.527 -0.049 0.000 0.300 195 F C 3.062 178.900 175.800 0.063 0.000 1.089 195 F CA 0.552 58.645 58.000 0.156 0.000 1.282 195 F CB 0.187 39.291 39.000 0.174 0.000 1.010 195 F HN 0.292 nan 8.300 nan 0.000 0.485 196 A N -0.156 122.815 122.820 0.251 0.000 2.015 196 A HA -0.184 4.104 4.320 -0.053 0.000 0.219 196 A C 1.675 179.299 177.584 0.067 0.000 1.163 196 A CA 1.610 53.714 52.037 0.112 0.000 0.646 196 A CB -0.518 18.539 19.000 0.094 0.000 0.806 196 A HN 0.359 nan 8.150 nan 0.000 0.448 197 N N -0.793 117.949 118.700 0.070 0.000 2.424 197 N HA 0.014 4.722 4.740 -0.053 0.000 0.178 197 N C 1.021 176.529 175.510 -0.002 0.000 1.060 197 N CA 0.155 53.217 53.050 0.020 0.000 0.901 197 N CB -0.112 38.378 38.487 0.006 0.000 0.979 197 N HN 0.526 nan 8.380 nan 0.000 0.451 198 R N 0.063 120.581 120.500 0.029 0.000 2.747 198 R HA 0.368 4.676 4.340 -0.053 0.000 0.278 198 R C 0.190 176.481 176.300 -0.016 0.000 1.153 198 R CA 0.479 56.586 56.100 0.012 0.000 1.206 198 R CB 0.254 30.628 30.300 0.123 0.000 1.161 198 R HN 0.350 nan 8.270 nan 0.000 0.589 210 S N 1.258 116.941 115.700 -0.029 0.000 2.515 210 S HA 0.172 4.611 4.470 -0.053 0.000 0.231 210 S C 1.530 176.102 174.600 -0.047 0.000 0.987 210 S CA 0.141 58.321 58.200 -0.033 0.000 0.936 210 S CB -0.296 62.886 63.200 -0.028 0.000 0.766 210 S HN 0.392 nan 8.310 nan 0.000 0.528 211 R N 1.779 122.279 120.500 -0.000 0.000 2.312 211 R HA 0.270 4.579 4.340 -0.053 0.000 0.205 211 R C 0.697 176.976 176.300 -0.035 0.000 0.904 211 R CA 0.429 56.535 56.100 0.010 0.000 1.052 211 R CB -0.076 30.316 30.300 0.154 0.000 1.014 211 R HN 0.648 nan 8.270 nan 0.000 0.503 212 S N 0.376 116.067 115.700 -0.015 0.000 2.654 212 S HA 0.434 4.872 4.470 -0.053 0.000 0.283 212 S C -0.183 174.283 174.600 -0.224 0.000 1.180 212 S CA -0.698 57.485 58.200 -0.028 0.000 1.021 212 S CB 1.699 64.945 63.200 0.076 0.000 1.018 212 S HN 0.153 nan 8.310 nan 0.000 0.532 213 H N 0.577 119.710 119.070 0.106 0.000 2.569 213 H HA 0.677 5.219 4.556 -0.024 0.000 0.357 213 H C -0.410 174.971 175.328 0.087 0.000 1.153 213 H CA -0.624 55.477 56.048 0.088 0.000 1.193 213 H CB 1.903 31.709 29.762 0.073 0.000 1.602 213 H HN 0.856 nan 8.280 nan 0.000 0.523 214 S N 2.082 117.919 115.700 0.229 0.000 2.536 214 S HA 0.696 5.134 4.470 -0.053 0.000 0.287 214 S C -0.616 174.127 174.600 0.239 0.000 1.101 214 S CA -0.863 57.451 58.200 0.189 0.000 0.950 214 S CB 1.406 64.715 63.200 0.181 0.000 1.056 214 S HN 0.505 nan 8.310 nan 0.000 0.481 215 I N 2.560 123.284 120.570 0.255 0.000 2.500 215 I HA 0.390 4.528 4.170 -0.053 0.000 0.286 215 I C -1.398 174.915 176.117 0.328 0.000 1.063 215 I CA -0.505 60.943 61.300 0.246 0.000 1.062 215 I CB 1.675 39.762 38.000 0.146 0.000 1.223 215 I HN 0.721 nan 8.210 nan 0.000 0.435 216 F N 7.261 127.301 119.950 0.151 0.000 2.410 216 F HA 0.620 5.112 4.527 -0.057 0.000 0.349 216 F C -0.339 175.494 175.800 0.055 0.000 1.117 216 F CA -0.379 57.628 58.000 0.011 0.000 1.104 216 F CB 1.039 39.849 39.000 -0.317 0.000 1.122 216 F HN 0.319 nan 8.300 nan 0.000 0.483 217 M N 7.011 126.587 119.600 -0.039 0.000 2.383 217 M HA 0.508 4.956 4.480 -0.053 0.000 0.325 217 M C -1.373 175.013 176.300 0.143 0.000 1.092 217 M CA -0.987 54.367 55.300 0.091 0.000 0.961 217 M CB 2.093 34.708 32.600 0.024 0.000 1.672 217 M HN 0.370 nan 8.290 nan 0.000 0.438 218 V N 3.928 123.967 119.914 0.208 0.000 2.525 218 V HA 0.568 4.657 4.120 -0.053 0.000 0.299 218 V C -1.168 174.996 176.094 0.116 0.000 1.034 218 V CA -0.526 61.888 62.300 0.191 0.000 0.863 218 V CB 1.870 33.845 31.823 0.253 0.000 0.999 218 V HN 0.928 nan 8.190 nan 0.000 0.423 219 R N 6.549 127.099 120.500 0.083 0.000 2.265 219 R HA 0.646 4.954 4.340 -0.053 0.000 0.319 219 R C -1.274 175.061 176.300 0.059 0.000 1.006 219 R CA -0.567 55.571 56.100 0.062 0.000 0.880 219 R CB 1.173 31.499 30.300 0.043 0.000 1.077 219 R HN 0.788 nan 8.270 nan 0.000 0.454 220 I N 4.353 124.960 120.570 0.062 0.000 2.411 220 I HA 0.246 4.384 4.170 -0.053 0.000 0.284 220 I C -0.413 175.750 176.117 0.076 0.000 1.012 220 I CA -0.521 60.827 61.300 0.079 0.000 1.119 220 I CB 1.884 39.937 38.000 0.089 0.000 1.261 220 I HN 0.519 nan 8.210 nan 0.000 0.448 221 E N 5.047 125.286 120.200 0.065 0.000 2.166 221 E HA 0.390 4.708 4.350 -0.053 0.000 0.275 221 E C -1.315 175.239 176.600 -0.077 0.000 0.941 221 E CA -0.595 55.803 56.400 -0.003 0.000 0.784 221 E CB 2.816 32.506 29.700 -0.017 0.000 1.115 221 E HN 0.503 nan 8.360 nan 0.000 0.399 222 C N 2.947 122.127 119.300 -0.200 0.000 2.340 222 C HA 0.509 4.938 4.460 -0.053 0.000 0.323 222 C C -0.134 174.644 174.990 -0.353 0.000 1.260 222 C CA -0.332 58.377 59.018 -0.514 0.000 1.464 222 C CB 0.359 27.737 27.740 -0.603 0.000 2.156 222 C HN 0.689 nan 8.230 nan 0.000 0.476 223 S N 4.228 119.718 115.700 -0.351 0.000 2.472 223 S HA 0.629 5.067 4.470 -0.053 0.000 0.303 223 S C -0.946 173.533 174.600 -0.203 0.000 1.099 223 S CA -0.147 57.926 58.200 -0.212 0.000 1.077 223 S CB 0.957 64.072 63.200 -0.142 0.000 1.031 223 S HN 0.867 nan 8.310 nan 0.000 0.487 224 E N 3.709 123.823 120.200 -0.142 0.000 2.316 224 E HA 0.392 4.710 4.350 -0.053 0.000 0.254 224 E C -1.710 174.846 176.600 -0.072 0.000 0.902 224 E CA -0.431 55.904 56.400 -0.107 0.000 0.801 224 E CB 1.746 31.385 29.700 -0.102 0.000 1.270 224 E HN 0.512 nan 8.360 nan 0.000 0.414 225 V N 6.017 125.897 119.914 -0.057 0.000 2.407 225 V HA 0.492 4.580 4.120 -0.053 0.000 0.291 225 V C 0.197 176.273 176.094 -0.030 0.000 1.018 225 V CA -0.564 61.711 62.300 -0.042 0.000 0.842 225 V CB 1.486 33.286 31.823 -0.038 0.000 0.996 225 V HN 0.541 nan 8.190 nan 0.000 0.426 226 I N 3.770 124.324 120.570 -0.027 0.000 2.750 226 I HA 0.368 4.506 4.170 -0.053 0.000 0.279 226 I C 0.553 176.660 176.117 -0.017 0.000 1.206 226 I CA -0.191 61.097 61.300 -0.019 0.000 1.101 226 I CB 0.960 38.949 38.000 -0.018 0.000 1.431 226 I HN 0.602 nan 8.210 nan 0.000 0.551 227 E N 2.966 123.156 120.200 -0.017 0.000 2.435 227 E HA 0.508 4.826 4.350 -0.053 0.000 0.254 227 E C 0.426 177.019 176.600 -0.012 0.000 1.289 227 E CA 0.651 57.042 56.400 -0.015 0.000 0.983 227 E CB 0.652 30.343 29.700 -0.014 0.000 1.010 227 E HN 0.695 nan 8.360 nan 0.000 0.509 228 N N 0.115 118.809 118.700 -0.011 0.000 0.000 228 N HA 0.344 5.052 4.740 -0.053 0.000 0.000 228 N C -1.803 nan 175.510 nan 0.000 0.000 228 N CA -0.742 nan 53.050 nan 0.000 0.000 228 N CB 1.314 nan 38.487 nan 0.000 0.000 228 N HN 0.218 nan 8.380 nan 0.000 0.000 229 K N 0.759 121.147 120.400 -0.021 0.000 0.000 229 K HA 0.247 4.536 4.320 -0.053 0.000 0.000 229 K C -1.756 174.825 176.600 -0.031 0.000 0.000 229 K CA -0.382 55.890 56.287 -0.024 0.000 0.000 229 K CB 1.037 33.523 32.500 -0.022 0.000 0.000 229 K HN 0.859 nan 8.250 nan 0.000 0.000 230 E N 1.945 122.124 120.200 -0.034 0.000 2.179 230 E HA 0.564 4.882 4.350 -0.053 0.000 0.275 230 E C -1.283 175.288 176.600 -0.048 0.000 0.945 230 E CA -0.853 55.521 56.400 -0.043 0.000 0.792 230 E CB 2.043 31.718 29.700 -0.042 0.000 1.125 230 E HN 0.217 nan 8.360 nan 0.000 0.397 231 V N 6.646 126.524 119.914 -0.061 0.000 2.569 231 V HA 0.478 4.566 4.120 -0.053 0.000 0.301 231 V C -1.187 174.856 176.094 -0.086 0.000 1.044 231 V CA -0.470 61.790 62.300 -0.067 0.000 0.874 231 V CB 1.326 33.110 31.823 -0.065 0.000 1.002 231 V HN 0.642 nan 8.190 nan 0.000 0.424 232 I N 7.420 127.940 120.570 -0.083 0.000 2.474 232 I HA 0.680 4.818 4.170 -0.053 0.000 0.294 232 I C -0.311 175.750 176.117 -0.093 0.000 1.005 232 I CA -0.839 60.404 61.300 -0.095 0.000 1.113 232 I CB 1.944 39.897 38.000 -0.079 0.000 1.289 232 I HN 0.429 nan 8.210 nan 0.000 0.436 233 R N 5.236 125.672 120.500 -0.107 0.000 2.599 233 R HA 0.736 5.045 4.340 -0.053 0.000 0.295 233 R C -1.350 174.907 176.300 -0.071 0.000 0.963 233 R CA -0.881 55.161 56.100 -0.096 0.000 0.883 233 R CB 2.565 32.800 30.300 -0.108 0.000 1.171 233 R HN 0.317 nan 8.270 nan 0.000 0.450 234 V N 0.933 120.817 119.914 -0.051 0.000 2.638 234 V HA 0.686 4.774 4.120 -0.053 0.000 0.306 234 V C 0.136 176.232 176.094 0.003 0.000 1.052 234 V CA -0.878 61.410 62.300 -0.020 0.000 0.885 234 V CB 2.226 34.036 31.823 -0.020 0.000 0.999 234 V HN 0.927 nan 8.190 nan 0.000 0.424 235 G N 3.072 111.892 108.800 0.034 0.000 2.590 235 G HA2 0.658 4.586 3.960 -0.053 0.000 0.310 235 G HA3 0.658 4.586 3.960 -0.053 0.000 0.310 235 G C -1.131 173.812 174.900 0.072 0.000 1.347 235 G CA -0.719 44.420 45.100 0.065 0.000 0.963 235 G HN 0.576 nan 8.290 nan 0.000 0.494 236 K N 1.381 121.827 120.400 0.076 0.000 2.265 236 K HA 0.414 4.702 4.320 -0.053 0.000 0.267 236 K C -1.135 175.520 176.600 0.091 0.000 0.994 236 K CA -0.763 55.569 56.287 0.075 0.000 0.860 236 K CB 2.454 34.990 32.500 0.060 0.000 1.099 236 K HN 0.316 nan 8.250 nan 0.000 0.448 237 L N 3.246 124.531 121.223 0.103 0.000 2.296 237 L HA 0.351 4.659 4.340 -0.053 0.000 0.286 237 L C -1.209 175.735 176.870 0.123 0.000 1.023 237 L CA -0.075 54.834 54.840 0.114 0.000 0.812 237 L CB 1.032 43.167 42.059 0.127 0.000 1.223 237 L HN 0.523 nan 8.230 nan 0.000 0.421 238 N N 5.205 123.972 118.700 0.111 0.000 2.407 238 N HA 0.572 5.280 4.740 -0.053 0.000 0.277 238 N C -1.439 174.139 175.510 0.113 0.000 0.995 238 N CA -0.451 52.669 53.050 0.117 0.000 0.903 238 N CB 1.508 40.054 38.487 0.097 0.000 1.218 238 N HN 0.507 nan 8.380 nan 0.000 0.487 239 L N 2.923 124.221 121.223 0.125 0.000 2.301 239 L HA 0.487 4.796 4.340 -0.053 0.000 0.278 239 L C -0.860 176.076 176.870 0.110 0.000 1.022 239 L CA -0.858 54.019 54.840 0.062 0.000 0.854 239 L CB 1.048 43.100 42.059 -0.011 0.000 1.226 239 L HN 0.219 nan 8.230 nan 0.000 0.429 240 V N 1.376 121.370 119.914 0.134 0.000 2.435 240 V HA 0.332 4.421 4.120 -0.053 0.000 0.290 240 V C -0.428 175.781 176.094 0.192 0.000 1.030 240 V CA -0.477 61.932 62.300 0.182 0.000 0.881 240 V CB 1.955 33.903 31.823 0.208 0.000 0.983 240 V HN 0.546 nan 8.190 nan 0.000 0.445 241 D N 4.664 125.181 120.400 0.194 0.000 2.464 241 D HA 0.395 5.003 4.640 -0.053 0.000 0.243 241 D C -0.219 176.210 176.300 0.214 0.000 1.104 241 D CA -0.267 53.843 54.000 0.184 0.000 0.883 241 D CB 0.817 41.720 40.800 0.172 0.000 1.050 241 D HN 0.378 nan 8.370 nan 0.000 0.524 242 L N 1.500 122.869 121.223 0.244 0.000 2.472 242 L HA 0.432 4.740 4.340 -0.053 0.000 0.260 242 L C 1.256 178.197 176.870 0.118 0.000 1.209 242 L CA -0.797 54.230 54.840 0.312 0.000 0.817 242 L CB 0.543 42.793 42.059 0.318 0.000 1.106 242 L HN 0.332 nan 8.230 nan 0.000 0.479 243 A N 0.978 123.784 122.820 -0.022 0.000 2.406 243 A HA 0.432 4.720 4.320 -0.053 0.000 0.243 243 A C 0.611 178.108 177.584 -0.146 0.000 1.082 243 A CA 0.101 51.996 52.037 -0.236 0.000 0.786 243 A CB -0.011 18.661 19.000 -0.547 0.000 1.029 243 A HN 0.814 nan 8.150 nan 0.000 0.495 244 G N 0.031 108.748 108.800 -0.138 0.000 2.353 244 G HA2 0.324 4.252 3.960 -0.053 0.000 0.239 244 G HA3 0.324 4.252 3.960 -0.053 0.000 0.239 244 G C 0.992 175.769 174.900 -0.206 0.000 1.295 244 G CA 0.385 45.389 45.100 -0.160 0.000 0.884 244 G HN 1.434 nan 8.290 nan 0.000 0.537 245 S N 0.752 116.257 115.700 -0.325 0.000 2.558 245 S HA 0.016 4.454 4.470 -0.053 0.000 0.217 245 S C 0.981 175.484 174.600 -0.163 0.000 0.975 245 S CA 0.254 58.246 58.200 -0.346 0.000 0.912 245 S CB -0.140 62.630 63.200 -0.718 0.000 0.776 245 S HN 0.812 nan 8.310 nan 0.000 0.526 246 E N 2.200 122.329 120.200 -0.118 0.000 2.436 246 E HA 0.016 4.334 4.350 -0.053 0.000 0.262 246 E C -0.309 176.273 176.600 -0.030 0.000 1.063 246 E CA -0.197 56.169 56.400 -0.057 0.000 0.944 246 E CB 0.477 30.151 29.700 -0.043 0.000 0.950 246 E HN 0.278 nan 8.360 nan 0.000 0.444 247 R N 0.403 120.899 120.500 -0.006 0.000 2.774 247 R HA 0.339 4.647 4.340 -0.053 0.000 0.269 247 R C 0.621 176.923 176.300 0.004 0.000 1.068 247 R CA 0.781 56.885 56.100 0.007 0.000 1.180 247 R CB 0.304 30.616 30.300 0.021 0.000 1.077 247 R HN 0.865 nan 8.270 nan 0.000 0.513 264 I N 0.262 120.757 120.570 -0.126 0.000 2.286 264 I HA -0.167 3.972 4.170 -0.053 0.000 0.248 264 I C 0.684 176.748 176.117 -0.088 0.000 1.115 264 I CA 1.442 62.632 61.300 -0.184 0.000 1.392 264 I CB -0.214 37.688 38.000 -0.163 0.000 1.065 264 I HN 0.508 nan 8.210 nan 0.000 0.418 265 N N 0.410 119.090 118.700 -0.033 0.000 2.214 265 N HA 0.154 4.863 4.740 -0.053 0.000 0.214 265 N C 1.423 176.958 175.510 0.040 0.000 1.132 265 N CA -0.223 52.837 53.050 0.017 0.000 0.856 265 N CB 0.596 39.091 38.487 0.013 0.000 1.020 265 N HN 0.196 nan 8.380 nan 0.000 0.509 266 L N 0.586 121.822 121.223 0.022 0.000 2.042 266 L HA -0.073 4.235 4.340 -0.053 0.000 0.210 266 L C 1.973 178.866 176.870 0.038 0.000 1.076 266 L CA 1.847 56.702 54.840 0.024 0.000 0.749 266 L CB -0.572 41.490 42.059 0.005 0.000 0.893 266 L HN 0.005 nan 8.230 nan 0.000 0.432 267 S N -0.813 114.918 115.700 0.052 0.000 2.383 267 S HA -0.111 4.328 4.470 -0.053 0.000 0.227 267 S C 1.796 176.416 174.600 0.033 0.000 1.026 267 S CA 1.287 59.495 58.200 0.014 0.000 0.981 267 S CB -0.392 62.779 63.200 -0.050 0.000 0.818 267 S HN 0.388 nan 8.310 nan 0.000 0.472 268 L N 1.324 122.622 121.223 0.126 0.000 2.056 268 L HA 0.017 4.325 4.340 -0.053 0.000 0.207 268 L C 2.496 179.443 176.870 0.129 0.000 1.078 268 L CA 1.601 56.533 54.840 0.152 0.000 0.749 268 L CB -0.991 41.168 42.059 0.166 0.000 0.901 268 L HN 0.287 nan 8.230 nan 0.000 0.433 269 S N -1.075 114.683 115.700 0.096 0.000 2.368 269 S HA -0.133 4.305 4.470 -0.053 0.000 0.224 269 S C 2.141 176.789 174.600 0.081 0.000 1.029 269 S CA 1.101 59.355 58.200 0.090 0.000 0.988 269 S CB -0.286 62.951 63.200 0.060 0.000 0.838 269 S HN 0.527 nan 8.310 nan 0.000 0.462 270 A N 1.218 124.072 122.820 0.056 0.000 1.969 270 A HA 0.065 4.354 4.320 -0.053 0.000 0.218 270 A C 2.113 179.721 177.584 0.039 0.000 1.169 270 A CA 1.459 53.517 52.037 0.036 0.000 0.635 270 A CB -0.775 18.238 19.000 0.022 0.000 0.810 270 A HN 0.575 nan 8.150 nan 0.000 0.445 271 L N 0.155 121.416 121.223 0.063 0.000 2.017 271 L HA -0.028 4.280 4.340 -0.053 0.000 0.208 271 L C 2.370 179.313 176.870 0.121 0.000 1.073 271 L CA 2.418 57.304 54.840 0.077 0.000 0.745 271 L CB -1.075 41.049 42.059 0.108 0.000 0.894 271 L HN 0.279 nan 8.230 nan 0.000 0.432 272 G N -0.520 108.408 108.800 0.214 0.000 2.418 272 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.217 272 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.217 272 G C 1.573 176.497 174.900 0.040 0.000 1.158 272 G CA 0.944 46.164 45.100 0.201 0.000 0.771 272 G HN 0.413 nan 8.290 nan 0.000 0.545 273 L N 0.797 122.044 121.223 0.039 0.000 2.046 273 L HA 0.024 4.332 4.340 -0.053 0.000 0.208 273 L C 2.906 179.746 176.870 -0.049 0.000 1.077 273 L CA 1.386 56.224 54.840 -0.004 0.000 0.747 273 L CB -0.570 41.491 42.059 0.003 0.000 0.896 273 L HN 0.076 nan 8.230 nan 0.000 0.432 274 V N -0.104 119.772 119.914 -0.063 0.000 2.343 274 V HA -0.318 3.770 4.120 -0.053 0.000 0.247 274 V C 2.525 178.550 176.094 -0.115 0.000 1.051 274 V CA 2.204 64.424 62.300 -0.133 0.000 1.036 274 V CB -0.463 31.283 31.823 -0.128 0.000 0.654 274 V HN 0.431 nan 8.190 nan 0.000 0.451 275 I N -0.325 120.191 120.570 -0.091 0.000 2.226 275 I HA -0.223 3.915 4.170 -0.053 0.000 0.245 275 I C 2.582 178.631 176.117 -0.113 0.000 1.100 275 I CA 1.603 62.835 61.300 -0.113 0.000 1.374 275 I CB -0.408 37.469 38.000 -0.205 0.000 1.057 275 I HN 0.258 nan 8.210 nan 0.000 0.413 276 S N 0.579 116.215 115.700 -0.108 0.000 2.368 276 S HA -0.230 4.208 4.470 -0.053 0.000 0.225 276 S C 2.470 177.032 174.600 -0.063 0.000 1.030 276 S CA 1.918 60.070 58.200 -0.081 0.000 0.999 276 S CB -0.452 62.715 63.200 -0.056 0.000 0.844 276 S HN 0.537 nan 8.310 nan 0.000 0.459 277 K N 1.339 121.696 120.400 -0.070 0.000 2.097 277 K HA 0.064 4.352 4.320 -0.053 0.000 0.206 277 K C 1.982 178.542 176.600 -0.067 0.000 1.049 277 K CA 1.451 57.697 56.287 -0.068 0.000 0.933 277 K CB -1.273 31.172 32.500 -0.091 0.000 0.717 277 K HN 0.412 nan 8.250 nan 0.000 0.442 278 L N 0.238 121.414 121.223 -0.079 0.000 2.005 278 L HA -0.149 4.159 4.340 -0.053 0.000 0.207 278 L C 2.627 179.476 176.870 -0.035 0.000 1.072 278 L CA 1.021 55.829 54.840 -0.053 0.000 0.744 278 L CB -0.452 41.583 42.059 -0.040 0.000 0.895 278 L HN 0.204 nan 8.230 nan 0.000 0.433 279 V N -0.169 119.720 119.914 -0.041 0.000 2.407 279 V HA -0.266 3.823 4.120 -0.053 0.000 0.248 279 V C 2.061 178.139 176.094 -0.027 0.000 1.055 279 V CA 1.752 64.033 62.300 -0.033 0.000 1.049 279 V CB -0.534 31.262 31.823 -0.044 0.000 0.662 279 V HN 0.467 nan 8.190 nan 0.000 0.455 280 E N -0.084 120.099 120.200 -0.029 0.000 2.511 280 E HA 0.186 4.504 4.350 -0.053 0.000 0.196 280 E C 1.536 178.126 176.600 -0.016 0.000 1.066 280 E CA 0.503 56.890 56.400 -0.022 0.000 0.871 280 E CB -0.007 29.680 29.700 -0.022 0.000 0.863 280 E HN 0.646 nan 8.360 nan 0.000 0.520 281 G N 1.363 110.153 108.800 -0.017 0.000 2.198 281 G HA2 -0.321 3.608 3.960 -0.053 0.000 0.257 281 G HA3 -0.321 3.608 3.960 -0.053 0.000 0.257 281 G C 0.318 175.213 174.900 -0.009 0.000 1.042 281 G CA 0.036 45.130 45.100 -0.011 0.000 0.791 281 G HN 0.464 nan 8.290 nan 0.000 0.502 282 A N -0.669 122.142 122.820 -0.015 0.000 2.483 282 A HA 0.646 4.935 4.320 -0.053 0.000 0.238 282 A C 1.626 179.213 177.584 0.005 0.000 1.070 282 A CA 1.523 53.557 52.037 -0.005 0.000 0.770 282 A CB 0.425 19.418 19.000 -0.010 0.000 1.008 282 A HN 1.246 nan 8.150 nan 0.000 0.497 283 T N -0.143 114.427 114.554 0.027 0.000 2.896 283 T HA -0.088 4.231 4.350 -0.053 0.000 0.263 283 T C 0.704 175.443 174.700 0.065 0.000 1.050 283 T CA 1.463 63.588 62.100 0.041 0.000 1.140 283 T CB -0.316 68.581 68.868 0.048 0.000 0.877 283 T HN 0.686 nan 8.240 nan 0.000 0.457 284 H N 1.372 120.424 119.070 -0.029 0.000 2.587 284 H HA 0.371 4.899 4.556 -0.048 0.000 0.325 284 H C -1.014 174.259 175.328 -0.093 0.000 1.012 284 H CA -1.000 55.026 56.048 -0.037 0.000 1.213 284 H CB 0.428 30.175 29.762 -0.024 0.000 1.431 284 H HN 0.126 nan 8.280 nan 0.000 0.492 285 I N 8.196 128.547 120.570 -0.366 0.000 2.315 285 I HA 0.154 4.292 4.170 -0.053 0.000 0.291 285 I C -1.875 173.937 176.117 -0.509 0.000 1.006 285 I CA -2.724 58.299 61.300 -0.461 0.000 1.265 285 I CB 1.236 38.775 38.000 -0.769 0.000 1.387 285 I HN 0.478 nan 8.210 nan 0.000 0.475 286 P HA 0.012 nan 4.420 nan 0.000 0.238 286 P C 0.488 177.744 177.300 -0.074 0.000 1.714 286 P CA 0.000 63.083 63.100 -0.029 0.000 0.908 286 P CB -0.240 31.476 31.700 0.027 0.000 1.893 287 Y N 0.705 120.992 120.300 -0.022 0.000 2.207 287 Y HA -0.131 4.395 4.550 -0.040 0.000 0.287 287 Y C 2.567 178.460 175.900 -0.012 0.000 1.156 287 Y CA 1.295 59.377 58.100 -0.029 0.000 1.182 287 Y CB -0.780 37.649 38.460 -0.051 0.000 0.979 287 Y HN 0.080 nan 8.280 nan 0.000 0.521 288 R N 0.330 120.929 120.500 0.165 0.000 2.357 288 R HA -0.119 4.190 4.340 -0.053 0.000 0.202 288 R C 0.822 177.161 176.300 0.066 0.000 1.047 288 R CA 0.741 56.902 56.100 0.101 0.000 1.034 288 R CB -0.219 30.139 30.300 0.096 0.000 0.875 288 R HN 0.352 nan 8.270 nan 0.000 0.473 289 D N -0.068 120.369 120.400 0.061 0.000 2.310 289 D HA -0.067 4.541 4.640 -0.053 0.000 0.212 289 D C 0.575 176.890 176.300 0.025 0.000 0.965 289 D CA 0.966 54.988 54.000 0.037 0.000 0.879 289 D CB 0.224 41.041 40.800 0.028 0.000 0.921 289 D HN 0.209 nan 8.370 nan 0.000 0.510 290 S N -1.956 113.759 115.700 0.026 0.000 2.625 290 S HA 0.356 4.794 4.470 -0.053 0.000 0.271 290 S C 0.531 175.132 174.600 0.002 0.000 1.161 290 S CA -0.880 57.325 58.200 0.009 0.000 0.820 290 S CB 2.103 65.303 63.200 0.001 0.000 1.137 290 S HN -0.328 nan 8.310 nan 0.000 0.470 291 K N 0.085 120.478 120.400 -0.012 0.000 2.057 291 K HA 0.045 4.334 4.320 -0.053 0.000 0.206 291 K C 1.859 178.436 176.600 -0.037 0.000 1.050 291 K CA 1.084 57.359 56.287 -0.020 0.000 0.935 291 K CB -0.949 31.543 32.500 -0.015 0.000 0.715 291 K HN 0.554 nan 8.250 nan 0.000 0.439 292 L N 1.739 122.919 121.223 -0.071 0.000 2.017 292 L HA -0.177 4.132 4.340 -0.053 0.000 0.208 292 L C 2.208 179.031 176.870 -0.078 0.000 1.073 292 L CA 2.362 57.126 54.840 -0.127 0.000 0.745 292 L CB -1.140 40.756 42.059 -0.273 0.000 0.894 292 L HN 0.351 nan 8.230 nan 0.000 0.432 293 T N -3.573 110.963 114.554 -0.029 0.000 2.962 293 T HA -0.119 4.199 4.350 -0.053 0.000 0.270 293 T C 1.997 176.740 174.700 0.073 0.000 1.088 293 T CA 0.935 63.063 62.100 0.047 0.000 1.127 293 T CB -0.400 68.525 68.868 0.095 0.000 0.883 293 T HN 0.366 nan 8.240 nan 0.000 0.493 294 R N 0.396 120.910 120.500 0.023 0.000 2.075 294 R HA 0.283 4.592 4.340 -0.053 0.000 0.226 294 R C 2.480 178.748 176.300 -0.053 0.000 1.114 294 R CA 0.768 56.862 56.100 -0.011 0.000 0.972 294 R CB -0.467 29.828 30.300 -0.008 0.000 0.869 294 R HN 0.353 nan 8.270 nan 0.000 0.437 295 L N 0.689 121.887 121.223 -0.041 0.000 2.083 295 L HA -0.138 4.170 4.340 -0.053 0.000 0.209 295 L C 1.672 178.514 176.870 -0.045 0.000 1.083 295 L CA 1.137 55.956 54.840 -0.036 0.000 0.752 295 L CB -0.101 41.942 42.059 -0.026 0.000 0.899 295 L HN 0.192 nan 8.230 nan 0.000 0.433 296 L N -0.364 120.824 121.223 -0.059 0.000 2.741 296 L HA 0.058 4.366 4.340 -0.053 0.000 0.237 296 L C 2.150 178.968 176.870 -0.087 0.000 1.178 296 L CA -0.174 54.627 54.840 -0.065 0.000 0.973 296 L CB -0.173 41.831 42.059 -0.093 0.000 1.255 296 L HN 0.340 nan 8.230 nan 0.000 0.498 297 Q N -0.372 119.320 119.800 -0.180 0.000 2.112 297 Q HA -0.265 4.043 4.340 -0.053 0.000 0.206 297 Q C 0.932 176.700 176.000 -0.386 0.000 0.987 297 Q CA 1.977 57.480 55.803 -0.500 0.000 0.858 297 Q CB -0.234 28.021 28.738 -0.805 0.000 0.905 297 Q HN 0.333 nan 8.270 nan 0.000 0.420 298 D N 1.050 121.322 120.400 -0.213 0.000 2.144 298 D HA -0.098 4.510 4.640 -0.053 0.000 0.200 298 D C 2.222 178.503 176.300 -0.033 0.000 0.978 298 D CA 1.648 55.582 54.000 -0.111 0.000 0.833 298 D CB -0.083 40.682 40.800 -0.058 0.000 0.961 298 D HN 0.483 nan 8.370 nan 0.000 0.470 299 S N -0.427 115.265 115.700 -0.013 0.000 2.481 299 S HA -0.051 4.387 4.470 -0.053 0.000 0.231 299 S C 1.121 175.758 174.600 0.062 0.000 0.996 299 S CA 0.223 58.447 58.200 0.039 0.000 0.942 299 S CB -0.220 63.011 63.200 0.051 0.000 0.768 299 S HN 0.152 nan 8.310 nan 0.000 0.520 300 L N 2.024 123.283 121.223 0.061 0.000 2.417 300 L HA 0.570 4.878 4.340 -0.053 0.000 0.258 300 L C 1.214 178.190 176.870 0.176 0.000 1.088 300 L CA -0.053 54.863 54.840 0.126 0.000 0.975 300 L CB 0.372 42.537 42.059 0.177 0.000 1.341 300 L HN 0.440 nan 8.230 nan 0.000 0.431 301 G N 1.155 110.022 108.800 0.111 0.000 2.157 301 G HA2 -0.215 3.713 3.960 -0.053 0.000 0.248 301 G HA3 -0.215 3.713 3.960 -0.053 0.000 0.248 301 G C 0.395 175.346 174.900 0.085 0.000 0.979 301 G CA -0.029 45.133 45.100 0.104 0.000 0.650 301 G HN 0.758 nan 8.290 nan 0.000 0.529 302 G N -0.812 108.019 108.800 0.051 0.000 3.008 302 G HA2 0.495 4.424 3.960 -0.053 0.000 0.181 302 G HA3 0.495 4.424 3.960 -0.053 0.000 0.181 302 G C 0.070 174.982 174.900 0.021 0.000 1.309 302 G CA 0.021 45.129 45.100 0.013 0.000 1.009 302 G HN 0.516 nan 8.290 nan 0.000 0.584 303 N N 0.325 119.033 118.700 0.015 0.000 2.819 303 N HA 0.295 5.003 4.740 -0.053 0.000 0.284 303 N C -0.539 175.009 175.510 0.064 0.000 1.196 303 N CA 0.149 53.228 53.050 0.047 0.000 1.114 303 N CB -0.075 38.437 38.487 0.041 0.000 1.437 303 N HN 0.372 nan 8.380 nan 0.000 0.518 304 S N 1.633 117.367 115.700 0.058 0.000 2.622 304 S HA 0.186 4.625 4.470 -0.053 0.000 0.275 304 S C -1.800 172.803 174.600 0.004 0.000 1.112 304 S CA -0.906 57.327 58.200 0.056 0.000 0.837 304 S CB 0.935 64.167 63.200 0.053 0.000 1.082 304 S HN 0.325 nan 8.310 nan 0.000 0.456 305 K N 1.909 122.293 120.400 -0.026 0.000 2.156 305 K HA 0.658 4.947 4.320 -0.053 0.000 0.271 305 K C -0.874 175.731 176.600 0.009 0.000 0.995 305 K CA -0.606 55.637 56.287 -0.072 0.000 0.890 305 K CB 1.751 34.148 32.500 -0.172 0.000 1.073 305 K HN 0.609 nan 8.250 nan 0.000 0.454 306 T N 2.402 116.975 114.554 0.030 0.000 2.900 306 T HA 0.478 4.797 4.350 -0.053 0.000 0.295 306 T C -1.263 173.478 174.700 0.068 0.000 1.044 306 T CA -0.737 61.419 62.100 0.095 0.000 0.995 306 T CB 1.367 70.334 68.868 0.165 0.000 1.072 306 T HN 0.448 nan 8.240 nan 0.000 0.473 307 L N 3.141 124.399 121.223 0.058 0.000 2.436 307 L HA 0.763 5.071 4.340 -0.053 0.000 0.268 307 L C -1.133 175.592 176.870 -0.242 0.000 0.974 307 L CA -0.846 53.976 54.840 -0.029 0.000 0.826 307 L CB 1.877 43.952 42.059 0.028 0.000 1.291 307 L HN 0.743 nan 8.230 nan 0.000 0.406 308 M N 5.866 125.220 119.600 -0.409 0.000 2.294 308 M HA 0.414 4.862 4.480 -0.053 0.000 0.335 308 M C -1.581 174.469 176.300 -0.417 0.000 1.079 308 M CA -0.414 54.338 55.300 -0.914 0.000 0.982 308 M CB 1.470 33.535 32.600 -0.891 0.000 1.651 308 M HN 0.809 nan 8.290 nan 0.000 0.437 309 C N 5.328 124.434 119.300 -0.322 0.000 2.251 309 C HA 0.816 5.244 4.460 -0.053 0.000 0.323 309 C C 0.242 175.190 174.990 -0.070 0.000 1.241 309 C CA -0.397 58.567 59.018 -0.090 0.000 1.601 309 C CB -0.329 27.462 27.740 0.085 0.000 2.251 309 C HN 0.893 nan 8.230 nan 0.000 0.488 310 A N 7.015 129.768 122.820 -0.111 0.000 2.316 310 A HA 0.448 4.736 4.320 -0.053 0.000 0.311 310 A C 0.035 177.601 177.584 -0.030 0.000 1.339 310 A CA -0.173 51.835 52.037 -0.048 0.000 0.960 310 A CB 0.048 18.932 19.000 -0.194 0.000 1.152 310 A HN 0.941 nan 8.150 nan 0.000 0.547 311 N N 2.279 121.000 118.700 0.034 0.000 2.472 311 N HA 0.539 5.247 4.740 -0.053 0.000 0.277 311 N C -0.402 175.113 175.510 0.009 0.000 1.081 311 N CA 0.097 53.165 53.050 0.030 0.000 0.973 311 N CB 1.625 40.144 38.487 0.054 0.000 1.105 311 N HN 0.768 nan 8.380 nan 0.000 0.470 312 I N -2.175 118.397 120.570 0.002 0.000 2.934 312 I HA 0.509 4.647 4.170 -0.053 0.000 0.306 312 I C -0.112 176.007 176.117 0.004 0.000 1.110 312 I CA -0.959 60.336 61.300 -0.008 0.000 1.019 312 I CB 2.163 40.145 38.000 -0.030 0.000 1.227 312 I HN 0.224 nan 8.210 nan 0.000 0.434 313 S N 3.233 118.934 115.700 0.001 0.000 2.578 313 S HA 0.590 5.028 4.470 -0.053 0.000 0.283 313 S C -1.791 172.819 174.600 0.016 0.000 1.195 313 S CA -1.508 56.697 58.200 0.007 0.000 1.050 313 S CB 1.281 64.483 63.200 0.005 0.000 1.012 313 S HN 0.700 nan 8.310 nan 0.000 0.511 314 P HA 0.211 nan 4.420 nan 0.000 0.251 314 P C 0.142 177.469 177.300 0.044 0.000 1.223 314 P CA 0.038 63.158 63.100 0.034 0.000 0.796 314 P CB -0.146 31.572 31.700 0.029 0.000 1.068 315 A N 1.219 124.061 122.820 0.037 0.000 2.520 315 A HA 0.220 4.508 4.320 -0.053 0.000 0.245 315 A C 1.756 179.382 177.584 0.071 0.000 1.072 315 A CA 0.368 52.431 52.037 0.043 0.000 0.761 315 A CB 0.009 19.026 19.000 0.029 0.000 1.004 315 A HN 0.259 nan 8.150 nan 0.000 0.499 316 S N 1.927 117.669 115.700 0.071 0.000 2.400 316 S HA -0.213 4.225 4.470 -0.053 0.000 0.232 316 S C 1.609 176.269 174.600 0.100 0.000 1.025 316 S CA 1.865 60.121 58.200 0.093 0.000 0.993 316 S CB -1.208 62.024 63.200 0.053 0.000 0.808 316 S HN 1.174 nan 8.310 nan 0.000 0.478 317 T N -0.146 114.449 114.554 0.068 0.000 3.007 317 T HA 0.054 4.372 4.350 -0.053 0.000 0.270 317 T C 1.136 175.883 174.700 0.079 0.000 1.107 317 T CA 0.943 63.079 62.100 0.061 0.000 1.118 317 T CB -0.445 68.445 68.868 0.036 0.000 0.889 317 T HN 0.380 nan 8.240 nan 0.000 0.506 318 N N 0.030 118.783 118.700 0.088 0.000 2.238 318 N HA 0.175 4.883 4.740 -0.053 0.000 0.222 318 N C 0.667 176.239 175.510 0.104 0.000 1.133 318 N CA -0.254 52.842 53.050 0.076 0.000 0.854 318 N CB -0.084 38.426 38.487 0.039 0.000 1.041 318 N HN 0.465 nan 8.380 nan 0.000 0.510 319 Y N 2.194 122.513 120.300 0.031 0.000 2.069 319 Y HA -0.315 4.205 4.550 -0.051 0.000 0.278 319 Y C 1.582 177.513 175.900 0.052 0.000 1.175 319 Y CA 1.997 60.123 58.100 0.044 0.000 1.134 319 Y CB 0.054 38.541 38.460 0.044 0.000 0.965 319 Y HN -0.000 nan 8.280 nan 0.000 0.498 320 D N -0.137 120.378 120.400 0.190 0.000 2.097 320 D HA -0.164 4.444 4.640 -0.053 0.000 0.195 320 D C 2.087 178.389 176.300 0.003 0.000 0.989 320 D CA 1.581 55.639 54.000 0.097 0.000 0.827 320 D CB -0.237 40.650 40.800 0.145 0.000 0.966 320 D HN 0.458 nan 8.370 nan 0.000 0.456 321 E N 0.043 120.250 120.200 0.012 0.000 2.106 321 E HA -0.070 4.248 4.350 -0.053 0.000 0.192 321 E C 2.147 178.729 176.600 -0.031 0.000 0.984 321 E CA 0.702 57.100 56.400 -0.003 0.000 0.806 321 E CB -0.421 29.276 29.700 -0.003 0.000 0.750 321 E HN 0.246 nan 8.360 nan 0.000 0.458 322 T N 1.462 115.976 114.554 -0.065 0.000 2.746 322 T HA -0.114 4.204 4.350 -0.053 0.000 0.267 322 T C 1.827 176.443 174.700 -0.140 0.000 1.039 322 T CA 1.038 63.081 62.100 -0.095 0.000 1.142 322 T CB -0.044 68.765 68.868 -0.099 0.000 0.866 322 T HN 0.053 nan 8.240 nan 0.000 0.444 323 M N 1.137 120.614 119.600 -0.206 0.000 2.159 323 M HA -0.023 4.425 4.480 -0.053 0.000 0.263 323 M C 2.663 178.947 176.300 -0.026 0.000 1.063 323 M CA 1.093 56.303 55.300 -0.151 0.000 1.110 323 M CB -1.458 31.001 32.600 -0.236 0.000 1.374 323 M HN 0.235 nan 8.290 nan 0.000 0.411 324 S N -0.226 115.477 115.700 0.004 0.000 2.355 324 S HA -0.127 4.311 4.470 -0.053 0.000 0.222 324 S C 1.946 176.619 174.600 0.121 0.000 1.031 324 S CA 1.999 60.248 58.200 0.083 0.000 0.993 324 S CB -0.166 63.083 63.200 0.081 0.000 0.859 324 S HN 0.492 nan 8.310 nan 0.000 0.453 325 T N 2.874 117.479 114.554 0.085 0.000 2.684 325 T HA -0.017 4.301 4.350 -0.053 0.000 0.267 325 T C 1.733 176.452 174.700 0.032 0.000 1.036 325 T CA 1.590 63.779 62.100 0.149 0.000 1.148 325 T CB -0.431 68.493 68.868 0.093 0.000 0.863 325 T HN 0.323 nan 8.240 nan 0.000 0.436 326 L N 0.215 121.351 121.223 -0.146 0.000 2.056 326 L HA -0.051 4.257 4.340 -0.053 0.000 0.207 326 L C 2.879 179.635 176.870 -0.190 0.000 1.078 326 L CA 1.326 55.932 54.840 -0.390 0.000 0.749 326 L CB -0.459 40.991 42.059 -1.016 0.000 0.901 326 L HN 0.161 nan 8.230 nan 0.000 0.433 327 R N -1.242 119.265 120.500 0.011 0.000 2.092 327 R HA -0.184 4.124 4.340 -0.053 0.000 0.231 327 R C 2.258 178.668 176.300 0.183 0.000 1.119 327 R CA 1.373 57.613 56.100 0.232 0.000 0.970 327 R CB -0.422 30.023 30.300 0.241 0.000 0.864 327 R HN 0.272 nan 8.270 nan 0.000 0.440 328 Y N 1.196 121.507 120.300 0.019 0.000 2.145 328 Y HA -0.218 4.294 4.550 -0.064 0.000 0.286 328 Y C 2.364 178.219 175.900 -0.075 0.000 1.145 328 Y CA 1.574 59.643 58.100 -0.052 0.000 1.148 328 Y CB -0.176 38.198 38.460 -0.144 0.000 0.981 328 Y HN 0.050 nan 8.280 nan 0.000 0.507 329 A N -0.501 122.394 122.820 0.125 0.000 1.969 329 A HA -0.196 4.092 4.320 -0.053 0.000 0.218 329 A C 1.920 179.673 177.584 0.282 0.000 1.169 329 A CA 1.862 53.951 52.037 0.086 0.000 0.635 329 A CB -0.850 18.069 19.000 -0.135 0.000 0.810 329 A HN 0.543 nan 8.150 nan 0.000 0.445 330 D N -0.470 120.146 120.400 0.359 0.000 2.117 330 D HA -0.135 4.473 4.640 -0.053 0.000 0.197 330 D C 2.213 178.584 176.300 0.118 0.000 0.987 330 D CA 0.989 55.163 54.000 0.288 0.000 0.829 330 D CB -0.089 40.885 40.800 0.289 0.000 0.961 330 D HN 0.255 nan 8.370 nan 0.000 0.460 331 R N 0.247 120.771 120.500 0.041 0.000 2.066 331 R HA 0.019 4.327 4.340 -0.053 0.000 0.232 331 R C 2.311 178.578 176.300 -0.055 0.000 1.131 331 R CA 1.102 57.175 56.100 -0.045 0.000 0.955 331 R CB -0.949 29.265 30.300 -0.144 0.000 0.851 331 R HN 0.186 nan 8.270 nan 0.000 0.432 332 A N 1.763 124.536 122.820 -0.078 0.000 1.948 332 A HA -0.244 4.045 4.320 -0.053 0.000 0.220 332 A C 2.146 179.755 177.584 0.041 0.000 1.177 332 A CA 1.971 53.995 52.037 -0.023 0.000 0.636 332 A CB -0.375 18.642 19.000 0.028 0.000 0.815 332 A HN 0.195 nan 8.150 nan 0.000 0.449 333 K N -0.150 120.295 120.400 0.075 0.000 2.211 333 K HA -0.153 4.135 4.320 -0.053 0.000 0.204 333 K C 1.683 178.307 176.600 0.041 0.000 1.047 333 K CA 1.564 57.902 56.287 0.085 0.000 0.935 333 K CB -0.134 32.444 32.500 0.131 0.000 0.728 333 K HN 0.462 nan 8.250 nan 0.000 0.452 334 Q N 0.162 119.974 119.800 0.020 0.000 2.451 334 Q HA 0.102 4.410 4.340 -0.053 0.000 0.206 334 Q C 0.176 176.180 176.000 0.005 0.000 0.947 334 Q CA 0.331 56.137 55.803 0.005 0.000 0.937 334 Q CB -0.008 28.725 28.738 -0.007 0.000 1.025 334 Q HN 0.389 nan 8.270 nan 0.000 0.511 335 I N 2.057 122.636 120.570 0.014 0.000 2.556 335 I HA -0.001 4.138 4.170 -0.053 0.000 0.284 335 I C 0.308 176.439 176.117 0.024 0.000 1.114 335 I CA 0.231 61.542 61.300 0.019 0.000 1.418 335 I CB 0.468 38.488 38.000 0.033 0.000 1.394 335 I HN -0.261 nan 8.210 nan 0.000 0.552 336 K N 6.168 126.580 120.400 0.020 0.000 2.235 336 K HA 0.420 4.708 4.320 -0.053 0.000 0.266 336 K C -0.775 175.840 176.600 0.024 0.000 0.980 336 K CA -0.588 55.709 56.287 0.017 0.000 0.849 336 K CB 1.415 33.922 32.500 0.011 0.000 1.098 336 K HN 0.567 nan 8.250 nan 0.000 0.445 337 N N 1.581 120.293 118.700 0.020 0.000 2.478 337 N HA 0.264 4.972 4.740 -0.053 0.000 0.275 337 N C -0.718 174.802 175.510 0.017 0.000 1.221 337 N CA -0.747 52.317 53.050 0.024 0.000 0.979 337 N CB 0.861 39.358 38.487 0.018 0.000 1.202 337 N HN 0.201 nan 8.380 nan 0.000 0.564 338 K N 1.051 121.467 120.400 0.026 0.000 3.022 338 K HA 0.270 4.558 4.320 -0.053 0.000 0.178 338 K C -2.557 174.076 176.600 0.055 0.000 1.089 338 K CA -1.175 55.133 56.287 0.035 0.000 0.916 338 K CB 1.064 33.586 32.500 0.037 0.000 1.159 338 K HN 0.357 nan 8.250 nan 0.000 0.592 339 P HA 0.088 nan 4.420 nan 0.000 0.271 339 P C -0.644 176.833 177.300 0.294 0.000 1.216 339 P CA -0.155 63.010 63.100 0.107 0.000 0.771 339 P CB 0.987 32.613 31.700 -0.123 0.000 0.864 340 R N 2.245 122.977 120.500 0.387 0.000 2.698 340 R HA 0.500 4.809 4.340 -0.053 0.000 0.275 340 R C -0.141 176.203 176.300 0.074 0.000 1.001 340 R CA -1.298 54.975 56.100 0.288 0.000 0.896 340 R CB 1.627 31.997 30.300 0.118 0.000 1.218 340 R HN 0.389 nan 8.270 nan 0.000 0.462 341 I N 2.431 122.846 120.570 -0.260 0.000 2.618 341 I HA -0.010 4.128 4.170 -0.053 0.000 0.284 341 I C -0.033 175.966 176.117 -0.196 0.000 1.146 341 I CA 0.070 61.080 61.300 -0.484 0.000 1.425 341 I CB 0.076 37.797 38.000 -0.466 0.000 1.383 341 I HN 0.533 nan 8.210 nan 0.000 0.562 342 N N 6.293 124.900 118.700 -0.156 0.000 2.558 342 N HA 0.218 4.926 4.740 -0.053 0.000 0.233 342 N C -0.475 174.984 175.510 -0.085 0.000 1.038 342 N CA -0.335 52.667 53.050 -0.079 0.000 0.934 342 N CB 0.766 39.230 38.487 -0.039 0.000 1.175 342 N HN 0.478 nan 8.380 nan 0.000 0.512 343 E N 0.853 121.006 120.200 -0.078 0.000 2.214 343 E HA 0.129 4.447 4.350 -0.053 0.000 0.274 343 E C -0.643 175.924 176.600 -0.056 0.000 0.977 343 E CA -0.783 55.573 56.400 -0.073 0.000 0.827 343 E CB 0.942 30.597 29.700 -0.074 0.000 1.130 343 E HN 0.389 nan 8.360 nan 0.000 0.394 344 D N 2.076 122.443 120.400 -0.056 0.000 2.740 344 D HA -0.126 4.482 4.640 -0.053 0.000 0.231 344 D C -2.180 174.095 176.300 -0.041 0.000 1.194 344 D CA 0.497 54.468 54.000 -0.047 0.000 0.673 344 D CB -1.080 39.695 40.800 -0.042 0.000 0.995 344 D HN 0.286 nan 8.370 nan 0.000 0.411 345 P HA 0.117 nan 4.420 nan 0.000 0.282 345 P C 0.672 177.949 177.300 -0.038 0.000 1.249 345 P CA -0.516 62.562 63.100 -0.037 0.000 0.806 345 P CB 1.353 33.031 31.700 -0.036 0.000 0.984 346 K N 1.065 121.443 120.400 -0.036 0.000 2.504 346 K HA -0.117 4.171 4.320 -0.053 0.000 0.195 346 K C 1.036 177.609 176.600 -0.046 0.000 1.036 346 K CA 0.685 56.949 56.287 -0.038 0.000 0.984 346 K CB -0.055 32.424 32.500 -0.034 0.000 0.788 346 K HN 0.304 nan 8.250 nan 0.000 0.488 347 D N 0.743 121.113 120.400 -0.050 0.000 2.323 347 D HA 0.012 4.620 4.640 -0.053 0.000 0.209 347 D C -0.123 176.144 176.300 -0.055 0.000 0.973 347 D CA 0.141 54.103 54.000 -0.063 0.000 0.874 347 D CB 0.032 40.793 40.800 -0.065 0.000 0.930 347 D HN 0.241 nan 8.370 nan 0.000 0.521 348 A N 0.508 123.301 122.820 -0.046 0.000 2.584 348 A HA -0.019 4.270 4.320 -0.053 0.000 0.239 348 A C 0.787 178.347 177.584 -0.040 0.000 1.043 348 A CA 0.436 52.447 52.037 -0.042 0.000 0.756 348 A CB 0.069 19.043 19.000 -0.044 0.000 0.963 348 A HN 0.356 nan 8.150 nan 0.000 0.511 349 Q N 1.906 121.685 119.800 -0.035 0.000 2.179 349 Q HA 0.352 4.660 4.340 -0.053 0.000 0.213 349 Q C 0.050 176.035 176.000 -0.025 0.000 0.833 349 Q CA -0.075 55.710 55.803 -0.030 0.000 0.990 349 Q CB -0.327 28.395 28.738 -0.026 0.000 1.132 349 Q HN 0.850 nan 8.270 nan 0.000 0.493 350 I N 0.000 120.551 120.570 -0.032 0.000 2.984 350 I HA 0.000 4.138 4.170 -0.053 0.000 0.288 350 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 350 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494