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 1ibs_1_A DATA FIRST_RESID 8 DATA SEQUENCE NLKIFSLNSN PELAKEIADI VGVQLGKCSV TRFSDGEVQI NIEESIRGCD DATA SEQUENCE CYIIQSTSDP VNEHIMELLI MVDALKRASA KTINIVIPYY GYARQDRKXX DATA SEQUENCE SREPITAKLF ANLLETAGAT RVIALDLHAP QIQGFFDIPI DHLMGVPILG DATA SEQUENCE EYFEGKNLED IVIVSPDHGG VTRARKLADR LKAPIAIIDK RXXXXXXXXX DATA SEQUENCE MNIVGNIEGK TAILIDDIID TAGTITLAAN ALVENGAKEV YACCTHPVLS DATA SEQUENCE GPAVERINNS TIKELVVTNS IKLPEEKKIE RFKQLSVGPL LAEAIIRVHE DATA SEQUENCE QQSVSYLF 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.552 175.510 0.070 0.000 1.280 8 N CA 0.000 53.102 53.050 0.086 0.000 0.885 8 N CB 0.000 38.555 38.487 0.113 0.000 1.341 9 L N 1.265 122.471 121.223 -0.028 0.000 2.282 9 L HA 0.546 4.886 4.340 0.000 0.000 0.288 9 L C -0.793 176.042 176.870 -0.058 0.000 1.033 9 L CA -0.338 54.428 54.840 -0.125 0.000 0.807 9 L CB 0.781 42.556 42.059 -0.474 0.000 1.209 9 L HN -0.175 nan 8.230 nan 0.000 0.423 10 K N 5.358 125.771 120.400 0.021 0.000 2.324 10 K HA 0.657 4.977 4.320 0.000 0.000 0.253 10 K C -1.231 175.358 176.600 -0.019 0.000 0.932 10 K CA -0.161 56.090 56.287 -0.059 0.000 0.799 10 K CB 2.296 34.783 32.500 -0.021 0.000 1.154 10 K HN 0.471 nan 8.250 nan 0.000 0.425 11 I N 3.362 123.810 120.570 -0.203 0.000 2.509 11 I HA 0.487 4.657 4.170 0.000 0.000 0.293 11 I C -0.950 174.991 176.117 -0.294 0.000 1.020 11 I CA -0.866 60.395 61.300 -0.066 0.000 1.088 11 I CB 1.184 39.161 38.000 -0.038 0.000 1.267 11 I HN 0.386 nan 8.210 nan 0.000 0.430 12 F N 2.595 122.581 119.950 0.060 0.000 2.577 12 F HA 0.536 5.063 4.527 0.000 0.000 0.318 12 F C 0.271 176.095 175.800 0.041 0.000 1.065 12 F CA -0.734 57.290 58.000 0.041 0.000 0.929 12 F CB 2.175 41.197 39.000 0.037 0.000 1.237 12 F HN 0.253 nan 8.300 nan 0.000 0.468 13 S N 2.268 118.108 115.700 0.233 0.000 2.500 13 S HA 0.785 5.255 4.470 0.000 0.000 0.301 13 S C -0.563 174.117 174.600 0.133 0.000 1.092 13 S CA -0.473 57.811 58.200 0.140 0.000 1.030 13 S CB 0.674 63.923 63.200 0.081 0.000 1.031 13 S HN 0.611 nan 8.310 nan 0.000 0.483 14 L N 3.119 124.399 121.223 0.095 0.000 2.926 14 L HA 0.545 4.885 4.340 0.000 0.000 0.183 14 L C 1.306 178.217 176.870 0.068 0.000 1.766 14 L CA -0.864 54.025 54.840 0.082 0.000 2.062 14 L CB 0.126 42.230 42.059 0.076 0.000 2.755 14 L HN 0.570 nan 8.230 nan 0.000 0.584 15 N N -0.616 118.138 118.700 0.090 0.000 2.325 15 N HA -0.045 4.695 4.740 0.000 0.000 0.182 15 N C 1.681 177.208 175.510 0.029 0.000 1.088 15 N CA 0.855 53.968 53.050 0.105 0.000 0.879 15 N CB 0.140 38.738 38.487 0.185 0.000 0.983 15 N HN 0.518 nan 8.380 nan 0.000 0.471 16 S N 0.908 116.467 115.700 -0.236 0.000 2.365 16 S HA -0.117 4.353 4.470 0.000 0.000 0.221 16 S C 0.961 175.472 174.600 -0.147 0.000 1.037 16 S CA 1.015 58.928 58.200 -0.478 0.000 1.060 16 S CB -0.205 62.617 63.200 -0.629 0.000 0.974 16 S HN 0.186 nan 8.310 nan 0.000 0.427 17 N N 1.453 120.108 118.700 -0.074 0.000 2.726 17 N HA 0.356 5.096 4.740 0.000 0.000 0.253 17 N C -2.337 173.177 175.510 0.007 0.000 1.530 17 N CA -2.094 50.946 53.050 -0.017 0.000 0.772 17 N CB 1.403 39.889 38.487 -0.001 0.000 1.220 17 N HN 0.123 nan 8.380 nan 0.000 0.508 18 P HA -0.107 nan 4.420 nan 0.000 0.217 18 P C 0.538 177.849 177.300 0.019 0.000 1.150 18 P CA 1.189 64.302 63.100 0.022 0.000 0.832 18 P CB 0.733 32.448 31.700 0.025 0.000 0.787 19 E N 0.140 120.350 120.200 0.017 0.000 2.077 19 E HA -0.148 4.202 4.350 0.000 0.000 0.193 19 E C 2.056 178.665 176.600 0.015 0.000 0.989 19 E CA 0.708 57.117 56.400 0.015 0.000 0.800 19 E CB -1.372 28.337 29.700 0.016 0.000 0.746 19 E HN 0.152 nan 8.360 nan 0.000 0.452 20 L N 0.514 121.749 121.223 0.021 0.000 2.046 20 L HA -0.045 4.295 4.340 0.000 0.000 0.208 20 L C 2.048 178.932 176.870 0.023 0.000 1.077 20 L CA 2.062 56.916 54.840 0.025 0.000 0.747 20 L CB -0.893 41.187 42.059 0.036 0.000 0.896 20 L HN 0.108 nan 8.230 nan 0.000 0.432 21 A N -0.420 122.415 122.820 0.025 0.000 1.902 21 A HA -0.246 4.074 4.320 0.000 0.000 0.217 21 A C 2.336 179.926 177.584 0.011 0.000 1.181 21 A CA 1.970 54.023 52.037 0.026 0.000 0.623 21 A CB -0.634 18.388 19.000 0.037 0.000 0.818 21 A HN 0.447 nan 8.150 nan 0.000 0.443 22 K N 0.560 120.963 120.400 0.006 0.000 2.057 22 K HA -0.145 4.175 4.320 0.000 0.000 0.206 22 K C 1.904 178.499 176.600 -0.009 0.000 1.050 22 K CA 2.001 58.285 56.287 -0.005 0.000 0.935 22 K CB -0.497 32.001 32.500 -0.004 0.000 0.715 22 K HN 0.593 nan 8.250 nan 0.000 0.439 23 E N 0.134 120.333 120.200 -0.003 0.000 2.070 23 E HA -0.224 4.126 4.350 0.000 0.000 0.197 23 E C 1.988 178.582 176.600 -0.010 0.000 1.004 23 E CA 1.851 58.247 56.400 -0.006 0.000 0.805 23 E CB -0.211 29.489 29.700 -0.001 0.000 0.744 23 E HN 0.432 nan 8.360 nan 0.000 0.451 24 I N 0.862 121.428 120.570 -0.006 0.000 2.179 24 I HA -0.271 3.899 4.170 0.000 0.000 0.242 24 I C 2.652 178.750 176.117 -0.031 0.000 1.088 24 I CA 1.073 62.365 61.300 -0.013 0.000 1.357 24 I CB -0.390 37.609 38.000 -0.002 0.000 1.051 24 I HN 0.215 nan 8.210 nan 0.000 0.409 25 A N 0.478 123.278 122.820 -0.032 0.000 1.908 25 A HA -0.259 4.061 4.320 0.000 0.000 0.218 25 A C 1.950 179.505 177.584 -0.048 0.000 1.181 25 A CA 2.210 54.218 52.037 -0.049 0.000 0.627 25 A CB -0.612 18.359 19.000 -0.048 0.000 0.818 25 A HN 0.368 nan 8.150 nan 0.000 0.445 26 D N 0.003 120.382 120.400 -0.035 0.000 2.084 26 D HA -0.100 4.540 4.640 0.000 0.000 0.196 26 D C 1.938 178.219 176.300 -0.033 0.000 0.985 26 D CA 1.180 55.161 54.000 -0.032 0.000 0.826 26 D CB -0.419 40.367 40.800 -0.024 0.000 0.978 26 D HN 0.509 nan 8.370 nan 0.000 0.456 27 I N 1.069 121.621 120.570 -0.030 0.000 2.118 27 I HA -0.270 3.900 4.170 0.000 0.000 0.241 27 I C 2.690 178.784 176.117 -0.038 0.000 1.070 27 I CA 1.252 62.534 61.300 -0.030 0.000 1.327 27 I CB -0.450 37.535 38.000 -0.025 0.000 1.034 27 I HN -0.021 nan 8.210 nan 0.000 0.405 28 V N 0.025 119.908 119.914 -0.052 0.000 2.358 28 V HA 0.075 4.195 4.120 0.000 0.000 0.246 28 V C 1.309 177.367 176.094 -0.059 0.000 1.047 28 V CA 1.546 63.807 62.300 -0.065 0.000 1.035 28 V CB -0.599 31.163 31.823 -0.103 0.000 0.658 28 V HN 0.658 nan 8.190 nan 0.000 0.452 29 G N -0.327 108.438 108.800 -0.058 0.000 2.462 29 G HA2 0.156 4.116 3.960 0.000 0.000 0.124 29 G HA3 0.156 4.116 3.960 0.000 0.000 0.124 29 G C -0.331 174.534 174.900 -0.058 0.000 1.062 29 G CA 0.180 45.250 45.100 -0.051 0.000 0.764 29 G HN 1.768 nan 8.290 nan 0.000 0.485 30 V N -4.060 115.814 119.914 -0.067 0.000 3.181 30 V HA 0.838 4.958 4.120 0.000 0.000 0.307 30 V C -0.373 175.674 176.094 -0.079 0.000 1.310 30 V CA -1.420 60.834 62.300 -0.077 0.000 1.067 30 V CB 1.738 33.501 31.823 -0.100 0.000 1.081 30 V HN 0.315 nan 8.190 nan 0.000 0.453 31 Q N 1.038 120.783 119.800 -0.092 0.000 2.293 31 Q HA 0.619 4.959 4.340 0.000 0.000 0.261 31 Q C -0.892 175.022 176.000 -0.144 0.000 0.960 31 Q CA -0.738 55.009 55.803 -0.094 0.000 0.882 31 Q CB 2.192 30.883 28.738 -0.079 0.000 1.275 31 Q HN 0.645 nan 8.270 nan 0.000 0.445 32 L N 1.821 122.966 121.223 -0.131 0.000 2.559 32 L HA 0.002 4.342 4.340 0.000 0.000 0.282 32 L C 1.097 177.806 176.870 -0.269 0.000 1.232 32 L CA 0.081 54.812 54.840 -0.181 0.000 0.885 32 L CB -0.094 41.914 42.059 -0.086 0.000 1.131 32 L HN 0.766 nan 8.230 nan 0.000 0.498 33 G N 3.131 111.577 108.800 -0.590 0.000 2.647 33 G HA2 -0.010 3.950 3.960 0.000 0.000 0.234 33 G HA3 -0.010 3.950 3.960 0.000 0.000 0.234 33 G C -0.096 174.721 174.900 -0.137 0.000 1.252 33 G CA -0.525 44.159 45.100 -0.693 0.000 0.846 33 G HN 0.623 nan 8.290 nan 0.000 0.589 34 K N 0.676 121.077 120.400 0.002 0.000 2.219 34 K HA 0.332 4.652 4.320 0.000 0.000 0.280 34 K C -0.107 176.606 176.600 0.189 0.000 1.104 34 K CA -0.169 56.165 56.287 0.079 0.000 0.925 34 K CB 0.038 32.567 32.500 0.048 0.000 1.261 34 K HN 0.618 nan 8.250 nan 0.000 0.445 35 C N -0.032 119.385 119.300 0.195 0.000 2.985 35 C HA 0.619 5.079 4.460 0.000 0.000 0.314 35 C C -0.326 174.720 174.990 0.094 0.000 1.215 35 C CA -1.045 58.079 59.018 0.176 0.000 1.414 35 C CB 1.283 29.177 27.740 0.258 0.000 1.842 35 C HN 0.703 nan 8.230 nan 0.000 0.477 36 S N 1.432 117.158 115.700 0.043 0.000 2.456 36 S HA 0.634 5.104 4.470 0.000 0.000 0.316 36 S C -0.795 173.797 174.600 -0.013 0.000 1.089 36 S CA -0.529 57.676 58.200 0.009 0.000 1.101 36 S CB 1.404 64.595 63.200 -0.015 0.000 0.995 36 S HN 1.975 nan 8.310 nan 0.000 0.468 37 V N 4.667 124.576 119.914 -0.009 0.000 2.250 37 V HA 0.425 4.545 4.120 0.000 0.000 0.268 37 V C -0.047 176.019 176.094 -0.045 0.000 1.043 37 V CA -0.013 62.275 62.300 -0.020 0.000 0.814 37 V CB 0.040 31.871 31.823 0.014 0.000 1.072 37 V HN 1.140 nan 8.190 nan 0.000 0.451 38 T N 4.655 119.146 114.554 -0.104 0.000 2.902 38 T HA 0.726 5.076 4.350 0.000 0.000 0.287 38 T C -0.314 174.268 174.700 -0.198 0.000 1.048 38 T CA -0.706 61.300 62.100 -0.156 0.000 0.941 38 T CB 1.106 69.837 68.868 -0.227 0.000 1.432 38 T HN 0.511 nan 8.240 nan 0.000 0.586 39 R N -0.995 119.353 120.500 -0.254 0.000 2.594 39 R HA 0.571 4.911 4.340 0.000 0.000 0.265 39 R C -1.928 174.238 176.300 -0.224 0.000 1.070 39 R CA -0.758 55.226 56.100 -0.193 0.000 0.909 39 R CB 0.684 30.947 30.300 -0.061 0.000 1.243 39 R HN 0.522 nan 8.270 nan 0.000 0.455 40 F N 0.404 120.356 119.950 0.003 0.000 2.375 40 F HA 0.316 4.844 4.527 0.000 0.000 0.317 40 F C 1.842 177.642 175.800 0.001 0.000 1.124 40 F CA -0.164 57.838 58.000 0.002 0.000 1.050 40 F CB 0.911 39.912 39.000 0.002 0.000 1.314 40 F HN 0.526 nan 8.300 nan 0.000 0.511 41 S N 0.061 115.891 115.700 0.217 0.000 2.365 41 S HA -0.247 4.223 4.470 0.000 0.000 0.225 41 S C 1.248 175.901 174.600 0.088 0.000 1.039 41 S CA 1.835 60.101 58.200 0.110 0.000 1.033 41 S CB -0.711 62.536 63.200 0.078 0.000 0.887 41 S HN 0.776 nan 8.310 nan 0.000 0.447 42 D N 0.971 121.427 120.400 0.094 0.000 1.872 42 D HA 0.108 4.748 4.640 0.000 0.000 0.274 42 D C 1.407 177.750 176.300 0.071 0.000 1.117 42 D CA 1.468 55.504 54.000 0.061 0.000 0.998 42 D CB -0.894 39.927 40.800 0.035 0.000 1.521 42 D HN 0.449 nan 8.370 nan 0.000 0.549 43 G N -1.399 107.455 108.800 0.089 0.000 4.490 43 G HA2 0.088 4.048 3.960 0.000 0.000 0.233 43 G HA3 0.088 4.048 3.960 0.000 0.000 0.233 43 G C -0.583 174.375 174.900 0.097 0.000 1.027 43 G CA -0.461 44.683 45.100 0.074 0.000 0.829 43 G HN 0.248 nan 8.290 nan 0.000 0.343 44 E N 0.545 120.848 120.200 0.173 0.000 2.331 44 E HA 0.406 4.756 4.350 0.000 0.000 0.272 44 E C -0.479 176.277 176.600 0.260 0.000 1.036 44 E CA -0.599 55.932 56.400 0.218 0.000 0.864 44 E CB 2.998 32.838 29.700 0.233 0.000 1.035 44 E HN -0.015 nan 8.360 nan 0.000 0.408 45 V N 2.600 122.602 119.914 0.145 0.000 2.530 45 V HA 0.030 4.150 4.120 0.000 0.000 0.282 45 V C -0.611 175.501 176.094 0.029 0.000 1.048 45 V CA -0.007 62.317 62.300 0.040 0.000 0.997 45 V CB 1.299 33.139 31.823 0.029 0.000 0.987 45 V HN 0.617 nan 8.190 nan 0.000 0.477 46 Q N 6.535 126.210 119.800 -0.208 0.000 2.413 46 Q HA 0.437 4.777 4.340 0.000 0.000 0.258 46 Q C -0.907 175.015 176.000 -0.130 0.000 1.037 46 Q CA -0.297 55.378 55.803 -0.213 0.000 0.764 46 Q CB 0.916 29.211 28.738 -0.738 0.000 1.217 46 Q HN 0.716 nan 8.270 nan 0.000 0.490 47 I N 3.397 123.944 120.570 -0.038 0.000 2.441 47 I HA 0.250 4.420 4.170 0.000 0.000 0.287 47 I C -0.126 175.978 176.117 -0.023 0.000 1.049 47 I CA -0.278 61.001 61.300 -0.034 0.000 1.381 47 I CB 0.863 38.847 38.000 -0.027 0.000 1.409 47 I HN 0.684 nan 8.210 nan 0.000 0.523 48 N N 7.037 125.724 118.700 -0.023 0.000 2.558 48 N HA 0.248 4.988 4.740 0.000 0.000 0.285 48 N C -1.094 174.420 175.510 0.007 0.000 1.112 48 N CA -0.519 52.528 53.050 -0.005 0.000 0.857 48 N CB 0.880 39.364 38.487 -0.005 0.000 1.376 48 N HN 0.217 nan 8.380 nan 0.000 0.526 49 I N 2.693 123.266 120.570 0.005 0.000 2.494 49 I HA 0.093 4.263 4.170 0.000 0.000 0.289 49 I C 1.119 177.270 176.117 0.057 0.000 1.106 49 I CA 0.220 61.540 61.300 0.033 0.000 1.369 49 I CB 0.345 38.348 38.000 0.004 0.000 1.410 49 I HN 0.633 nan 8.210 nan 0.000 0.523 50 E N 5.946 126.194 120.200 0.080 0.000 2.438 50 E HA -0.027 4.323 4.350 0.000 0.000 0.192 50 E C 0.173 176.812 176.600 0.065 0.000 1.110 50 E CA 0.169 56.607 56.400 0.063 0.000 0.893 50 E CB 0.102 29.837 29.700 0.057 0.000 0.990 50 E HN 0.784 nan 8.360 nan 0.000 0.490 51 E N -1.762 118.487 120.200 0.081 0.000 2.388 51 E HA 0.198 4.548 4.350 0.000 0.000 0.281 51 E C -1.132 175.515 176.600 0.079 0.000 1.046 51 E CA -0.648 55.795 56.400 0.072 0.000 0.825 51 E CB 0.713 30.454 29.700 0.069 0.000 1.243 51 E HN -0.140 nan 8.360 nan 0.000 0.438 52 S N 1.268 117.003 115.700 0.058 0.000 2.498 52 S HA 0.220 4.690 4.470 0.000 0.000 0.281 52 S C 0.539 175.181 174.600 0.069 0.000 1.265 52 S CA -0.280 57.953 58.200 0.054 0.000 1.071 52 S CB -0.172 63.051 63.200 0.039 0.000 0.894 52 S HN 0.513 nan 8.310 nan 0.000 0.491 53 I N 2.733 123.350 120.570 0.078 0.000 3.947 53 I HA 0.451 4.622 4.170 0.000 0.000 0.327 53 I C 0.501 176.658 176.117 0.065 0.000 1.519 53 I CA -0.525 60.831 61.300 0.095 0.000 1.122 53 I CB -0.129 37.962 38.000 0.152 0.000 1.146 53 I HN 0.492 nan 8.210 nan 0.000 0.442 54 R N 2.343 122.872 120.500 0.048 0.000 2.488 54 R HA 0.289 4.629 4.340 0.000 0.000 0.317 54 R C 1.363 177.686 176.300 0.038 0.000 0.941 54 R CA 1.456 57.578 56.100 0.036 0.000 1.076 54 R CB -0.241 30.077 30.300 0.029 0.000 0.917 54 R HN 0.720 nan 8.270 nan 0.000 0.407 55 G N 2.756 111.578 108.800 0.036 0.000 2.179 55 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 55 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 55 G C 0.227 175.160 174.900 0.054 0.000 0.977 55 G CA 0.131 45.255 45.100 0.039 0.000 0.641 55 G HN 0.667 nan 8.290 nan 0.000 0.533 56 C N 0.698 120.036 119.300 0.063 0.000 2.403 56 C HA 0.605 5.065 4.460 0.000 0.000 0.361 56 C C 0.318 175.361 174.990 0.089 0.000 1.274 56 C CA -0.668 58.400 59.018 0.084 0.000 2.433 56 C CB 1.070 28.864 27.740 0.091 0.000 2.323 56 C HN 0.469 nan 8.230 nan 0.000 0.614 57 D N 1.058 121.531 120.400 0.121 0.000 2.454 57 D HA 0.271 4.911 4.640 0.000 0.000 0.225 57 D C -0.792 175.558 176.300 0.083 0.000 1.081 57 D CA 0.094 54.159 54.000 0.108 0.000 0.864 57 D CB 0.942 41.909 40.800 0.278 0.000 1.040 57 D HN 0.513 nan 8.370 nan 0.000 0.517 58 C N 3.111 122.416 119.300 0.007 0.000 2.330 58 C HA 0.401 4.861 4.460 0.000 0.000 0.344 58 C C -0.065 174.863 174.990 -0.104 0.000 1.273 58 C CA -0.892 58.187 59.018 0.102 0.000 1.879 58 C CB -1.016 26.829 27.740 0.175 0.000 2.376 58 C HN 0.439 nan 8.230 nan 0.000 0.534 59 Y N 2.266 122.659 120.300 0.154 0.000 2.352 59 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 59 Y C 0.381 176.387 175.900 0.177 0.000 0.992 59 Y CA -0.624 57.547 58.100 0.118 0.000 1.100 59 Y CB 0.782 39.278 38.460 0.060 0.000 1.192 59 Y HN 0.503 nan 8.280 nan 0.000 0.458 60 I N 5.098 125.798 120.570 0.217 0.000 2.406 60 I HA 0.398 4.568 4.170 0.000 0.000 0.290 60 I C -0.720 175.497 176.117 0.167 0.000 0.999 60 I CA -0.620 60.797 61.300 0.194 0.000 1.124 60 I CB 1.514 39.572 38.000 0.097 0.000 1.289 60 I HN 0.433 nan 8.210 nan 0.000 0.441 61 I N 6.015 126.680 120.570 0.157 0.000 2.312 61 I HA 0.424 4.594 4.170 0.000 0.000 0.290 61 I C -0.410 175.758 176.117 0.084 0.000 1.008 61 I CA -0.290 61.082 61.300 0.119 0.000 1.226 61 I CB 1.392 39.454 38.000 0.104 0.000 1.371 61 I HN 0.575 nan 8.210 nan 0.000 0.468 62 Q N 4.468 124.312 119.800 0.072 0.000 2.378 62 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 62 Q C -1.723 174.290 176.000 0.021 0.000 0.978 62 Q CA -0.348 55.470 55.803 0.025 0.000 0.918 62 Q CB 2.052 30.811 28.738 0.034 0.000 1.415 62 Q HN 0.621 nan 8.270 nan 0.000 0.409 63 S N 1.609 117.293 115.700 -0.027 0.000 2.508 63 S HA 0.417 4.887 4.470 0.000 0.000 0.284 63 S C -0.261 174.310 174.600 -0.048 0.000 1.192 63 S CA -0.266 57.946 58.200 0.021 0.000 1.070 63 S CB 1.040 64.293 63.200 0.088 0.000 1.004 63 S HN 0.611 nan 8.310 nan 0.000 0.493 64 T N 0.261 114.785 114.554 -0.050 0.000 3.389 64 T HA 0.313 4.663 4.350 0.000 0.000 0.238 64 T C 0.507 175.238 174.700 0.051 0.000 1.178 64 T CA -0.794 61.263 62.100 -0.071 0.000 1.117 64 T CB -0.740 67.953 68.868 -0.291 0.000 1.177 64 T HN 0.459 nan 8.240 nan 0.000 0.653 65 S N 0.315 116.130 115.700 0.192 0.000 2.713 65 S HA 0.415 4.885 4.470 0.000 0.000 0.277 65 S C -0.099 174.630 174.600 0.215 0.000 1.168 65 S CA -0.977 57.363 58.200 0.234 0.000 0.994 65 S CB 0.572 63.842 63.200 0.116 0.000 1.054 65 S HN 0.478 nan 8.310 nan 0.000 0.555 66 D N 2.317 122.777 120.400 0.101 0.000 2.586 66 D HA 0.144 4.784 4.640 0.000 0.000 0.234 66 D C -2.092 174.262 176.300 0.091 0.000 1.132 66 D CA -0.557 53.474 54.000 0.052 0.000 0.860 66 D CB 0.232 41.033 40.800 0.002 0.000 1.159 66 D HN 0.296 nan 8.370 nan 0.000 0.490 67 P HA 0.057 nan 4.420 nan 0.000 0.297 67 P C 0.806 178.058 177.300 -0.080 0.000 1.331 67 P CA -0.578 62.465 63.100 -0.096 0.000 0.803 67 P CB 1.724 33.339 31.700 -0.141 0.000 0.929 68 V N 3.064 122.945 119.914 -0.054 0.000 2.282 68 V HA -0.276 3.844 4.120 0.000 0.000 0.249 68 V C 2.160 178.249 176.094 -0.008 0.000 1.057 68 V CA 1.977 64.240 62.300 -0.062 0.000 1.032 68 V CB -1.157 30.499 31.823 -0.278 0.000 0.645 68 V HN 0.527 nan 8.190 nan 0.000 0.447 69 N N -0.188 118.517 118.700 0.009 0.000 2.244 69 N HA -0.135 4.605 4.740 0.000 0.000 0.183 69 N C 1.820 177.337 175.510 0.012 0.000 1.016 69 N CA 1.072 54.152 53.050 0.050 0.000 0.866 69 N CB -0.251 38.272 38.487 0.060 0.000 0.980 69 N HN 0.527 nan 8.380 nan 0.000 0.430 70 E N 0.487 120.650 120.200 -0.061 0.000 2.072 70 E HA -0.085 4.265 4.350 0.000 0.000 0.190 70 E C 1.722 178.291 176.600 -0.051 0.000 0.982 70 E CA 0.764 57.106 56.400 -0.096 0.000 0.803 70 E CB -0.345 29.228 29.700 -0.213 0.000 0.755 70 E HN 0.605 nan 8.360 nan 0.000 0.453 71 H N 0.334 119.411 119.070 0.011 0.000 2.389 71 H HA 0.033 4.589 4.556 0.000 0.000 0.299 71 H C 2.277 177.623 175.328 0.029 0.000 1.081 71 H CA 0.797 56.854 56.048 0.015 0.000 1.345 71 H CB 0.150 29.913 29.762 0.002 0.000 1.393 71 H HN 0.059 nan 8.280 nan 0.000 0.520 72 I N 0.140 120.792 120.570 0.135 0.000 2.179 72 I HA -0.274 3.896 4.170 0.000 0.000 0.242 72 I C 1.992 178.200 176.117 0.153 0.000 1.088 72 I CA 0.891 62.273 61.300 0.137 0.000 1.357 72 I CB -0.083 37.971 38.000 0.091 0.000 1.051 72 I HN 0.349 nan 8.210 nan 0.000 0.409 73 M N 0.487 120.150 119.600 0.105 0.000 2.159 73 M HA -0.193 4.287 4.480 0.000 0.000 0.263 73 M C 2.230 178.574 176.300 0.074 0.000 1.063 73 M CA 1.763 57.111 55.300 0.081 0.000 1.110 73 M CB -1.100 31.533 32.600 0.056 0.000 1.374 73 M HN 0.372 nan 8.290 nan 0.000 0.411 74 E N -0.203 120.044 120.200 0.080 0.000 2.107 74 E HA -0.188 4.162 4.350 0.000 0.000 0.191 74 E C 2.067 178.705 176.600 0.064 0.000 0.982 74 E CA 0.907 57.347 56.400 0.067 0.000 0.809 74 E CB -0.775 28.972 29.700 0.078 0.000 0.756 74 E HN 0.300 nan 8.360 nan 0.000 0.459 75 L N 1.510 122.789 121.223 0.093 0.000 1.989 75 L HA -0.155 4.185 4.340 0.000 0.000 0.211 75 L C 2.277 179.181 176.870 0.056 0.000 1.071 75 L CA 1.675 56.566 54.840 0.085 0.000 0.749 75 L CB -0.472 41.672 42.059 0.142 0.000 0.890 75 L HN 0.178 nan 8.230 nan 0.000 0.431 76 L N -0.977 120.289 121.223 0.072 0.000 2.046 76 L HA -0.246 4.094 4.340 0.000 0.000 0.208 76 L C 2.517 179.395 176.870 0.014 0.000 1.077 76 L CA 1.525 56.388 54.840 0.039 0.000 0.747 76 L CB -0.487 41.604 42.059 0.054 0.000 0.896 76 L HN 0.313 nan 8.230 nan 0.000 0.432 77 I N -1.077 119.505 120.570 0.020 0.000 2.315 77 I HA -0.296 3.874 4.170 0.000 0.000 0.248 77 I C 2.553 178.659 176.117 -0.019 0.000 1.117 77 I CA 0.981 62.286 61.300 0.008 0.000 1.404 77 I CB -0.140 37.874 38.000 0.022 0.000 1.071 77 I HN 0.312 nan 8.210 nan 0.000 0.419 78 M N 0.969 120.550 119.600 -0.031 0.000 2.067 78 M HA -0.143 4.337 4.480 0.000 0.000 0.260 78 M C 2.194 178.436 176.300 -0.097 0.000 1.069 78 M CA 1.949 57.199 55.300 -0.084 0.000 1.117 78 M CB -0.417 32.125 32.600 -0.097 0.000 1.334 78 M HN -0.027 nan 8.290 nan 0.000 0.407 79 V N 0.677 120.552 119.914 -0.065 0.000 2.282 79 V HA -0.343 3.777 4.120 0.000 0.000 0.249 79 V C 2.102 178.162 176.094 -0.055 0.000 1.057 79 V CA 2.491 64.754 62.300 -0.063 0.000 1.032 79 V CB -1.250 30.549 31.823 -0.040 0.000 0.645 79 V HN 0.614 nan 8.190 nan 0.000 0.447 80 D N -0.185 120.192 120.400 -0.039 0.000 2.123 80 D HA -0.163 4.477 4.640 0.000 0.000 0.196 80 D C 2.101 178.379 176.300 -0.036 0.000 0.992 80 D CA 1.464 55.446 54.000 -0.030 0.000 0.833 80 D CB -0.173 40.617 40.800 -0.017 0.000 0.954 80 D HN 0.409 nan 8.370 nan 0.000 0.455 81 A N 0.065 122.857 122.820 -0.047 0.000 1.877 81 A HA -0.123 4.197 4.320 0.000 0.000 0.216 81 A C 2.358 179.904 177.584 -0.063 0.000 1.186 81 A CA 1.174 53.180 52.037 -0.052 0.000 0.620 81 A CB -0.921 18.039 19.000 -0.068 0.000 0.822 81 A HN 0.358 nan 8.150 nan 0.000 0.443 82 L N -0.634 120.532 121.223 -0.094 0.000 2.017 82 L HA -0.223 4.117 4.340 0.000 0.000 0.208 82 L C 2.700 179.540 176.870 -0.050 0.000 1.073 82 L CA 2.034 56.819 54.840 -0.091 0.000 0.745 82 L CB -0.466 41.517 42.059 -0.127 0.000 0.894 82 L HN 0.467 nan 8.230 nan 0.000 0.432 83 K N 0.460 120.833 120.400 -0.045 0.000 2.032 83 K HA -0.206 4.114 4.320 0.000 0.000 0.209 83 K C 2.273 178.861 176.600 -0.020 0.000 1.048 83 K CA 1.549 57.819 56.287 -0.029 0.000 0.927 83 K CB -0.022 32.462 32.500 -0.027 0.000 0.712 83 K HN 0.202 nan 8.250 nan 0.000 0.441 84 R N -0.401 120.087 120.500 -0.020 0.000 2.193 84 R HA -0.054 4.286 4.340 0.000 0.000 0.229 84 R C 1.786 178.081 176.300 -0.009 0.000 1.110 84 R CA 0.976 57.069 56.100 -0.013 0.000 0.988 84 R CB -0.076 30.218 30.300 -0.011 0.000 0.871 84 R HN 0.186 nan 8.270 nan 0.000 0.458 85 A N 0.230 123.042 122.820 -0.013 0.000 2.337 85 A HA 0.122 4.443 4.320 0.000 0.000 0.227 85 A C 0.378 177.963 177.584 0.002 0.000 1.259 85 A CA 0.040 52.075 52.037 -0.004 0.000 0.870 85 A CB 0.189 19.184 19.000 -0.008 0.000 0.927 85 A HN 0.161 nan 8.150 nan 0.000 0.497 86 S N -1.831 113.869 115.700 -0.001 0.000 3.748 86 S HA -0.143 4.328 4.470 0.000 0.000 0.329 86 S C 0.569 175.174 174.600 0.009 0.000 1.104 86 S CA 0.266 58.468 58.200 0.004 0.000 0.954 86 S CB -2.327 60.878 63.200 0.009 0.000 0.910 86 S HN 1.727 nan 8.310 nan 0.000 0.494 87 A N 0.635 123.458 122.820 0.004 0.000 2.406 87 A HA 0.455 4.775 4.320 0.000 0.000 0.243 87 A C 1.211 178.801 177.584 0.009 0.000 1.082 87 A CA 0.639 52.683 52.037 0.012 0.000 0.786 87 A CB 0.283 19.282 19.000 -0.002 0.000 1.029 87 A HN 0.455 nan 8.150 nan 0.000 0.495 88 K N -0.643 119.768 120.400 0.018 0.000 2.067 88 K HA 0.007 4.327 4.320 0.000 0.000 0.203 88 K C 0.452 177.052 176.600 0.001 0.000 1.048 88 K CA 1.584 57.880 56.287 0.016 0.000 0.954 88 K CB 0.048 32.567 32.500 0.032 0.000 0.737 88 K HN 0.913 nan 8.250 nan 0.000 0.444 89 T N -1.660 112.886 114.554 -0.012 0.000 2.909 89 T HA 0.538 4.888 4.350 0.000 0.000 0.299 89 T C -0.445 174.201 174.700 -0.091 0.000 1.073 89 T CA -0.942 61.129 62.100 -0.049 0.000 0.999 89 T CB 1.675 70.510 68.868 -0.055 0.000 1.098 89 T HN 0.009 nan 8.240 nan 0.000 0.477 90 I N 3.122 123.629 120.570 -0.105 0.000 2.466 90 I HA 0.355 4.525 4.170 0.000 0.000 0.279 90 I C -0.637 175.388 176.117 -0.152 0.000 1.033 90 I CA -0.927 60.302 61.300 -0.118 0.000 1.123 90 I CB 1.156 39.110 38.000 -0.076 0.000 1.237 90 I HN 0.613 nan 8.210 nan 0.000 0.460 91 N N 7.557 126.098 118.700 -0.264 0.000 2.372 91 N HA 0.510 5.250 4.740 0.000 0.000 0.291 91 N C -0.780 174.668 175.510 -0.104 0.000 1.024 91 N CA -0.616 52.284 53.050 -0.251 0.000 0.873 91 N CB 2.825 40.979 38.487 -0.554 0.000 1.206 91 N HN 0.339 nan 8.380 nan 0.000 0.486 92 I N 1.659 122.218 120.570 -0.019 0.000 2.359 92 I HA 0.323 4.493 4.170 0.000 0.000 0.294 92 I C 0.125 176.301 176.117 0.098 0.000 0.987 92 I CA -0.916 60.413 61.300 0.048 0.000 1.225 92 I CB 1.183 39.206 38.000 0.040 0.000 1.366 92 I HN 0.084 nan 8.210 nan 0.000 0.466 93 V N 7.548 127.545 119.914 0.137 0.000 2.313 93 V HA 0.422 4.542 4.120 0.000 0.000 0.278 93 V C 0.176 176.351 176.094 0.135 0.000 1.017 93 V CA -0.354 62.035 62.300 0.148 0.000 0.823 93 V CB 1.497 33.420 31.823 0.166 0.000 1.010 93 V HN 0.470 nan 8.190 nan 0.000 0.443 94 I N 7.302 127.958 120.570 0.143 0.000 2.428 94 I HA 0.298 4.469 4.170 0.000 0.000 0.279 94 I C -1.757 174.459 176.117 0.165 0.000 1.040 94 I CA -1.726 59.664 61.300 0.150 0.000 1.171 94 I CB 2.046 40.162 38.000 0.194 0.000 1.312 94 I HN 0.396 nan 8.210 nan 0.000 0.470 95 P HA -0.158 nan 4.420 nan 0.000 0.218 95 P C -0.481 176.986 177.300 0.279 0.000 1.149 95 P CA 1.282 64.511 63.100 0.215 0.000 0.817 95 P CB 0.097 31.906 31.700 0.181 0.000 0.785 96 Y N -1.007 119.317 120.300 0.041 0.000 2.322 96 Y HA 0.390 4.940 4.550 0.000 0.000 0.324 96 Y C -1.427 174.452 175.900 -0.034 0.000 1.027 96 Y CA -2.024 55.999 58.100 -0.128 0.000 1.179 96 Y CB 0.373 38.724 38.460 -0.182 0.000 1.136 96 Y HN -0.212 nan 8.280 nan 0.000 0.449 97 Y N 6.202 126.064 120.300 -0.730 0.000 2.600 97 Y HA 0.507 5.057 4.550 0.000 0.000 0.351 97 Y C 0.781 176.186 175.900 -0.826 0.000 1.042 97 Y CA -0.321 57.460 58.100 -0.532 0.000 1.333 97 Y CB 0.178 38.534 38.460 -0.173 0.000 1.172 97 Y HN 0.839 nan 8.280 nan 0.000 0.517 98 G N 3.204 111.533 108.800 -0.785 0.000 2.614 98 G HA2 0.050 4.010 3.960 0.000 0.000 0.239 98 G HA3 0.050 4.010 3.960 0.000 0.000 0.239 98 G C -0.654 174.104 174.900 -0.237 0.000 1.240 98 G CA -0.011 44.750 45.100 -0.566 0.000 0.842 98 G HN 0.890 nan 8.290 nan 0.000 0.584 99 Y N -1.371 118.851 120.300 -0.130 0.000 4.881 99 Y HA -0.312 4.238 4.550 0.000 0.000 0.241 99 Y C 2.249 178.218 175.900 0.114 0.000 0.985 99 Y CA 0.752 58.833 58.100 -0.031 0.000 1.976 99 Y CB -1.654 36.749 38.460 -0.095 0.000 1.528 99 Y HN 0.753 nan 8.280 nan 0.000 0.581 100 A N -0.359 122.634 122.820 0.289 0.000 2.209 100 A HA -0.004 4.316 4.320 0.000 0.000 0.212 100 A C 2.089 179.816 177.584 0.238 0.000 1.158 100 A CA 1.351 53.569 52.037 0.302 0.000 0.742 100 A CB -0.292 18.834 19.000 0.209 0.000 0.790 100 A HN 0.493 nan 8.150 nan 0.000 0.472 101 R N -1.317 119.251 120.500 0.113 0.000 2.246 101 R HA 0.077 4.417 4.340 0.000 0.000 0.199 101 R C 0.806 177.196 176.300 0.151 0.000 0.984 101 R CA 0.467 56.566 56.100 -0.002 0.000 1.015 101 R CB 0.100 30.266 30.300 -0.224 0.000 0.930 101 R HN 0.322 nan 8.270 nan 0.000 0.475 102 Q N 1.352 121.261 119.800 0.182 0.000 2.963 102 Q HA 0.017 4.357 4.340 0.000 0.000 0.262 102 Q C -0.695 175.422 176.000 0.195 0.000 1.318 102 Q CA -0.062 55.842 55.803 0.168 0.000 1.089 102 Q CB 0.214 29.049 28.738 0.163 0.000 1.424 102 Q HN 0.253 nan 8.270 nan 0.000 0.560 103 D N 0.550 121.088 120.400 0.230 0.000 2.398 103 D HA 0.086 4.726 4.640 0.000 0.000 0.210 103 D C 0.158 176.602 176.300 0.241 0.000 1.094 103 D CA -0.035 54.145 54.000 0.300 0.000 0.839 103 D CB 0.433 41.420 40.800 0.310 0.000 0.963 103 D HN 0.468 nan 8.370 nan 0.000 0.506 104 R N -1.529 119.061 120.500 0.151 0.000 2.762 104 R HA 0.502 4.843 4.340 0.000 0.000 0.271 104 R C -0.761 175.579 176.300 0.067 0.000 1.038 104 R CA -1.023 55.141 56.100 0.106 0.000 0.906 104 R CB 1.117 31.479 30.300 0.103 0.000 1.259 104 R HN -0.309 nan 8.270 nan 0.000 0.457 109 R N 1.746 122.248 120.500 0.004 0.000 2.928 109 R HA 0.360 4.700 4.340 0.000 0.000 0.248 109 R C -1.604 174.694 176.300 -0.002 0.000 1.796 109 R CA 0.166 56.266 56.100 -0.001 0.000 1.477 109 R CB 0.414 30.713 30.300 -0.002 0.000 1.484 109 R HN 0.233 nan 8.270 nan 0.000 0.623 110 E N 1.674 121.872 120.200 -0.003 0.000 2.456 110 E HA 0.486 4.836 4.350 0.000 0.000 0.276 110 E C -2.607 173.983 176.600 -0.017 0.000 0.981 110 E CA -2.007 54.390 56.400 -0.005 0.000 0.814 110 E CB 2.515 32.220 29.700 0.008 0.000 1.382 110 E HN 0.256 nan 8.360 nan 0.000 0.459 111 P HA 0.443 nan 4.420 nan 0.000 0.281 111 P C -0.524 176.749 177.300 -0.046 0.000 1.281 111 P CA -0.445 62.625 63.100 -0.050 0.000 0.811 111 P CB 1.089 32.748 31.700 -0.069 0.000 1.154 112 I N 0.895 121.418 120.570 -0.078 0.000 2.778 112 I HA 0.078 4.248 4.170 0.000 0.000 0.285 112 I C 1.165 177.218 176.117 -0.107 0.000 1.236 112 I CA -0.211 61.042 61.300 -0.077 0.000 1.089 112 I CB 0.393 38.310 38.000 -0.139 0.000 1.601 112 I HN 0.232 nan 8.210 nan 0.000 0.573 113 T N 1.516 116.015 114.554 -0.092 0.000 2.737 113 T HA -0.256 4.094 4.350 0.000 0.000 0.269 113 T C 2.145 176.828 174.700 -0.029 0.000 1.040 113 T CA 1.787 63.782 62.100 -0.176 0.000 1.142 113 T CB 0.067 68.669 68.868 -0.443 0.000 0.861 113 T HN 0.664 nan 8.240 nan 0.000 0.456 114 A N 1.486 124.389 122.820 0.139 0.000 1.978 114 A HA -0.121 4.199 4.320 0.000 0.000 0.220 114 A C 2.240 179.963 177.584 0.232 0.000 1.170 114 A CA 2.003 54.279 52.037 0.399 0.000 0.636 114 A CB -0.464 18.861 19.000 0.541 0.000 0.810 114 A HN 0.411 nan 8.150 nan 0.000 0.448 115 K N -0.439 119.842 120.400 -0.197 0.000 2.076 115 K HA 0.037 4.357 4.320 0.000 0.000 0.204 115 K C 1.722 178.168 176.600 -0.257 0.000 1.051 115 K CA 1.122 57.104 56.287 -0.508 0.000 0.949 115 K CB -0.564 31.416 32.500 -0.867 0.000 0.726 115 K HN 0.276 nan 8.250 nan 0.000 0.443 116 L N 0.384 121.504 121.223 -0.171 0.000 2.042 116 L HA -0.083 4.257 4.340 0.000 0.000 0.210 116 L C 2.040 178.877 176.870 -0.055 0.000 1.076 116 L CA 1.712 56.477 54.840 -0.124 0.000 0.749 116 L CB -0.754 41.232 42.059 -0.121 0.000 0.893 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 F N 0.421 120.276 119.950 -0.158 0.000 2.095 117 F HA -0.211 4.316 4.527 0.000 0.000 0.298 117 F C 2.333 178.075 175.800 -0.097 0.000 1.104 117 F CA 1.455 59.384 58.000 -0.119 0.000 1.232 117 F CB -0.979 37.945 39.000 -0.127 0.000 0.987 117 F HN 0.179 nan 8.300 nan 0.000 0.475 118 A N 0.602 123.257 122.820 -0.275 0.000 1.873 118 A HA -0.278 4.042 4.320 0.000 0.000 0.218 118 A C 2.098 179.434 177.584 -0.414 0.000 1.193 118 A CA 2.130 53.780 52.037 -0.645 0.000 0.629 118 A CB -1.124 17.241 19.000 -1.058 0.000 0.826 118 A HN 0.514 nan 8.150 nan 0.000 0.447 119 N N 0.048 118.570 118.700 -0.298 0.000 2.205 119 N HA -0.093 4.647 4.740 0.000 0.000 0.186 119 N C 1.590 177.005 175.510 -0.159 0.000 1.015 119 N CA 1.276 54.210 53.050 -0.192 0.000 0.862 119 N CB -0.483 37.908 38.487 -0.159 0.000 0.986 119 N HN 0.547 nan 8.380 nan 0.000 0.429 120 L N -0.323 120.790 121.223 -0.182 0.000 2.072 120 L HA -0.087 4.253 4.340 0.000 0.000 0.205 120 L C 2.094 178.860 176.870 -0.172 0.000 1.079 120 L CA 0.545 55.301 54.840 -0.141 0.000 0.752 120 L CB -0.392 41.616 42.059 -0.084 0.000 0.906 120 L HN 0.138 nan 8.230 nan 0.000 0.436 121 L N 0.190 121.225 121.223 -0.312 0.000 2.083 121 L HA -0.200 4.140 4.340 0.000 0.000 0.209 121 L C 2.410 179.222 176.870 -0.097 0.000 1.083 121 L CA 1.784 56.470 54.840 -0.255 0.000 0.752 121 L CB -0.507 41.312 42.059 -0.399 0.000 0.899 121 L HN 0.227 nan 8.230 nan 0.000 0.433 122 E N -1.676 118.486 120.200 -0.063 0.000 2.107 122 E HA -0.157 4.194 4.350 0.000 0.000 0.191 122 E C 1.914 178.496 176.600 -0.031 0.000 0.982 122 E CA 1.486 57.879 56.400 -0.012 0.000 0.809 122 E CB -0.143 29.562 29.700 0.009 0.000 0.756 122 E HN 0.493 nan 8.360 nan 0.000 0.459 123 T N 1.114 115.637 114.554 -0.051 0.000 2.746 123 T HA -0.150 4.200 4.350 0.000 0.000 0.267 123 T C 2.055 176.734 174.700 -0.035 0.000 1.039 123 T CA 1.216 63.291 62.100 -0.041 0.000 1.142 123 T CB -0.230 68.609 68.868 -0.048 0.000 0.866 123 T HN 0.241 nan 8.240 nan 0.000 0.444 124 A N 0.641 123.435 122.820 -0.043 0.000 1.908 124 A HA 0.274 4.595 4.320 0.000 0.000 0.218 124 A C 2.021 179.586 177.584 -0.031 0.000 1.181 124 A CA 1.812 53.828 52.037 -0.035 0.000 0.627 124 A CB -0.758 18.218 19.000 -0.040 0.000 0.818 124 A HN 0.869 nan 8.150 nan 0.000 0.445 125 G N -3.246 105.536 108.800 -0.031 0.000 2.240 125 G HA2 0.361 4.321 3.960 0.000 0.000 0.181 125 G HA3 0.361 4.321 3.960 0.000 0.000 0.181 125 G C 0.186 175.070 174.900 -0.027 0.000 1.028 125 G CA 0.091 45.175 45.100 -0.026 0.000 0.760 125 G HN 1.326 nan 8.290 nan 0.000 0.508 126 A N -0.169 122.636 122.820 -0.025 0.000 2.425 126 A HA 0.689 5.009 4.320 0.000 0.000 0.242 126 A C 1.402 178.974 177.584 -0.020 0.000 1.077 126 A CA 1.412 53.433 52.037 -0.027 0.000 0.781 126 A CB 0.492 19.480 19.000 -0.020 0.000 1.020 126 A HN 0.537 nan 8.150 nan 0.000 0.494 127 T N 0.694 115.226 114.554 -0.036 0.000 3.033 127 T HA 0.198 4.548 4.350 0.000 0.000 0.248 127 T C 0.633 175.317 174.700 -0.026 0.000 1.040 127 T CA 1.181 63.264 62.100 -0.029 0.000 1.133 127 T CB -0.106 68.734 68.868 -0.046 0.000 0.895 127 T HN 0.912 nan 8.240 nan 0.000 0.465 128 R N -0.820 119.652 120.500 -0.047 0.000 2.741 128 R HA 0.711 5.051 4.340 0.000 0.000 0.276 128 R C -2.316 173.933 176.300 -0.085 0.000 1.028 128 R CA -0.921 55.145 56.100 -0.057 0.000 0.865 128 R CB 1.098 31.383 30.300 -0.024 0.000 1.268 128 R HN -0.071 nan 8.270 nan 0.000 0.475 129 V N 1.492 121.325 119.914 -0.136 0.000 2.876 129 V HA 0.587 4.707 4.120 0.000 0.000 0.312 129 V C -0.644 175.411 176.094 -0.066 0.000 1.085 129 V CA -0.783 61.429 62.300 -0.146 0.000 0.945 129 V CB 2.149 33.738 31.823 -0.389 0.000 1.017 129 V HN 0.590 nan 8.190 nan 0.000 0.428 130 I N 3.117 123.697 120.570 0.017 0.000 2.447 130 I HA 0.807 4.977 4.170 0.000 0.000 0.287 130 I C -0.023 176.150 176.117 0.093 0.000 1.023 130 I CA -0.431 60.914 61.300 0.076 0.000 1.083 130 I CB 1.863 39.941 38.000 0.130 0.000 1.245 130 I HN 0.731 nan 8.210 nan 0.000 0.434 131 A N 6.019 128.900 122.820 0.102 0.000 2.479 131 A HA 0.911 5.231 4.320 0.000 0.000 0.296 131 A C -1.760 175.974 177.584 0.250 0.000 1.121 131 A CA -0.552 51.563 52.037 0.131 0.000 0.743 131 A CB 2.064 21.067 19.000 0.005 0.000 1.323 131 A HN 0.557 nan 8.150 nan 0.000 0.415 132 L N 0.894 122.284 121.223 0.278 0.000 2.376 132 L HA 0.534 4.874 4.340 0.000 0.000 0.275 132 L C -0.959 176.177 176.870 0.443 0.000 0.987 132 L CA 0.125 55.172 54.840 0.346 0.000 0.828 132 L CB 1.121 43.365 42.059 0.307 0.000 1.249 132 L HN 0.769 nan 8.230 nan 0.000 0.409 133 D N 4.523 125.215 120.400 0.486 0.000 3.091 133 D HA -0.222 4.418 4.640 0.000 0.000 0.215 133 D C -0.267 176.298 176.300 0.442 0.000 1.214 133 D CA 1.029 55.292 54.000 0.439 0.000 0.870 133 D CB -0.408 40.532 40.800 0.232 0.000 0.874 133 D HN 0.429 nan 8.370 nan 0.000 0.393 134 L N 0.903 122.302 121.223 0.294 0.000 2.452 134 L HA 0.050 4.390 4.340 0.000 0.000 0.267 134 L C 2.226 179.194 176.870 0.163 0.000 1.188 134 L CA -0.533 54.341 54.840 0.056 0.000 0.821 134 L CB 0.449 42.349 42.059 -0.264 0.000 1.102 134 L HN 0.307 nan 8.230 nan 0.000 0.470 135 H N 1.981 121.092 119.070 0.068 0.000 2.426 135 H HA -0.017 4.539 4.556 0.000 0.000 0.298 135 H C 0.209 175.568 175.328 0.051 0.000 1.107 135 H CA 1.225 57.330 56.048 0.095 0.000 1.298 135 H CB 0.319 30.142 29.762 0.101 0.000 1.377 135 H HN 0.614 nan 8.280 nan 0.000 0.519 136 A N 0.233 123.022 122.820 -0.052 0.000 2.353 136 A HA 0.363 4.683 4.320 0.000 0.000 0.299 136 A C -1.901 175.602 177.584 -0.135 0.000 1.089 136 A CA -1.261 50.686 52.037 -0.151 0.000 0.736 136 A CB 1.270 20.188 19.000 -0.136 0.000 1.195 136 A HN 0.191 nan 8.150 nan 0.000 0.447 137 P HA -0.207 nan 4.420 nan 0.000 0.221 137 P C 0.740 177.954 177.300 -0.143 0.000 1.145 137 P CA 1.158 64.231 63.100 -0.045 0.000 0.795 137 P CB 0.251 31.948 31.700 -0.005 0.000 0.775 138 Q N -0.770 118.905 119.800 -0.208 0.000 2.444 138 Q HA 0.059 4.399 4.340 0.000 0.000 0.206 138 Q C 2.057 177.700 176.000 -0.596 0.000 0.948 138 Q CA 0.391 56.020 55.803 -0.290 0.000 0.946 138 Q CB -0.894 27.712 28.738 -0.220 0.000 1.027 138 Q HN 0.351 nan 8.270 nan 0.000 0.513 139 I N 1.121 121.294 120.570 -0.661 0.000 2.454 139 I HA -0.271 3.899 4.170 0.000 0.000 0.254 139 I C 2.590 178.395 176.117 -0.519 0.000 1.156 139 I CA 1.060 61.764 61.300 -0.993 0.000 1.433 139 I CB -0.240 37.450 38.000 -0.516 0.000 1.082 139 I HN 0.257 nan 8.210 nan 0.000 0.432 140 Q N 0.959 120.576 119.800 -0.305 0.000 2.217 140 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 140 Q C 2.012 178.032 176.000 0.032 0.000 0.988 140 Q CA 1.754 57.501 55.803 -0.095 0.000 0.878 140 Q CB -0.221 28.448 28.738 -0.115 0.000 0.909 140 Q HN 0.594 nan 8.270 nan 0.000 0.424 141 G N -1.368 107.370 108.800 -0.103 0.000 2.920 141 G HA2 -0.085 3.875 3.960 0.000 0.000 0.208 141 G HA3 -0.085 3.875 3.960 0.000 0.000 0.208 141 G C 0.515 175.521 174.900 0.177 0.000 1.159 141 G CA -0.230 44.882 45.100 0.020 0.000 0.784 141 G HN 0.257 nan 8.290 nan 0.000 0.535 142 F N 0.169 120.133 119.950 0.023 0.000 2.748 142 F HA 0.398 4.925 4.527 0.000 0.000 0.299 142 F C 0.589 176.228 175.800 -0.268 0.000 1.154 142 F CA -1.236 56.680 58.000 -0.139 0.000 1.446 142 F CB -0.458 38.406 39.000 -0.228 0.000 1.112 142 F HN -0.055 nan 8.300 nan 0.000 0.584 143 F N -0.230 119.826 119.950 0.176 0.000 2.497 143 F HA 0.326 4.853 4.527 0.000 0.000 0.331 143 F C 1.209 177.044 175.800 0.059 0.000 1.060 143 F CA -0.670 57.385 58.000 0.092 0.000 0.989 143 F CB 0.855 39.894 39.000 0.064 0.000 1.245 143 F HN -0.280 nan 8.300 nan 0.000 0.486 144 D N 0.806 121.354 120.400 0.246 0.000 2.520 144 D HA 0.165 4.805 4.640 0.000 0.000 0.223 144 D C 0.091 176.463 176.300 0.121 0.000 1.186 144 D CA 0.399 54.484 54.000 0.141 0.000 0.821 144 D CB 0.684 41.534 40.800 0.083 0.000 1.072 144 D HN 0.331 nan 8.370 nan 0.000 0.518 145 I N -1.194 119.470 120.570 0.157 0.000 2.664 145 I HA 0.530 4.700 4.170 0.000 0.000 0.308 145 I C -2.546 173.601 176.117 0.051 0.000 0.984 145 I CA -2.317 59.035 61.300 0.087 0.000 1.213 145 I CB 0.747 38.792 38.000 0.076 0.000 1.379 145 I HN -0.407 nan 8.210 nan 0.000 0.501 146 P HA 0.308 nan 4.420 nan 0.000 0.268 146 P C -0.829 176.437 177.300 -0.057 0.000 1.205 146 P CA 0.047 63.148 63.100 0.002 0.000 0.771 146 P CB 0.697 32.406 31.700 0.015 0.000 0.858 147 I N 1.653 122.188 120.570 -0.058 0.000 2.571 147 I HA 0.305 4.475 4.170 0.000 0.000 0.289 147 I C -1.528 174.575 176.117 -0.024 0.000 1.115 147 I CA -0.707 60.522 61.300 -0.119 0.000 1.045 147 I CB 1.852 39.681 38.000 -0.284 0.000 1.238 147 I HN 0.135 nan 8.210 nan 0.000 0.424 148 D N 5.869 126.281 120.400 0.020 0.000 2.217 148 D HA 0.280 4.920 4.640 0.000 0.000 0.243 148 D C -1.036 175.353 176.300 0.148 0.000 1.054 148 D CA -0.029 54.034 54.000 0.105 0.000 0.838 148 D CB 1.482 42.366 40.800 0.140 0.000 1.162 148 D HN 0.419 nan 8.370 nan 0.000 0.472 149 H N 3.011 122.095 119.070 0.023 0.000 2.638 149 H HA 0.346 4.902 4.556 0.000 0.000 0.303 149 H C -0.643 174.690 175.328 0.009 0.000 1.034 149 H CA -0.466 55.578 56.048 -0.008 0.000 1.225 149 H CB 0.055 29.773 29.762 -0.074 0.000 1.394 149 H HN 0.228 nan 8.280 nan 0.000 0.477 150 L N 5.056 126.435 121.223 0.260 0.000 2.371 150 L HA 0.331 4.671 4.340 0.000 0.000 0.272 150 L C 0.504 177.361 176.870 -0.023 0.000 1.124 150 L CA -0.285 54.662 54.840 0.179 0.000 0.816 150 L CB 0.829 43.021 42.059 0.222 0.000 1.129 150 L HN 0.453 nan 8.230 nan 0.000 0.448 151 M N 1.015 120.562 119.600 -0.090 0.000 2.472 151 M HA 0.327 4.807 4.480 0.000 0.000 0.331 151 M C 0.854 177.148 176.300 -0.010 0.000 1.170 151 M CA -0.270 54.936 55.300 -0.156 0.000 1.009 151 M CB 1.891 34.351 32.600 -0.233 0.000 1.672 151 M HN 0.762 nan 8.290 nan 0.000 0.453 152 G N 0.641 109.436 108.800 -0.008 0.000 2.939 152 G HA2 0.156 4.116 3.960 0.000 0.000 0.216 152 G HA3 0.156 4.116 3.960 0.000 0.000 0.216 152 G C 1.066 175.974 174.900 0.013 0.000 1.125 152 G CA -0.006 45.101 45.100 0.012 0.000 0.766 152 G HN 0.518 nan 8.290 nan 0.000 0.541 153 V N 1.949 121.866 119.914 0.005 0.000 2.287 153 V HA -0.130 3.990 4.120 0.000 0.000 0.248 153 V C 0.423 176.541 176.094 0.040 0.000 1.053 153 V CA 2.248 64.562 62.300 0.023 0.000 1.027 153 V CB -1.071 30.756 31.823 0.006 0.000 0.646 153 V HN 0.207 nan 8.190 nan 0.000 0.447 154 P HA -0.213 nan 4.420 nan 0.000 0.218 154 P C 1.782 179.110 177.300 0.045 0.000 1.154 154 P CA 1.785 64.908 63.100 0.038 0.000 0.872 154 P CB -0.104 31.620 31.700 0.040 0.000 0.790 155 I N -1.683 118.912 120.570 0.042 0.000 2.163 155 I HA -0.244 3.926 4.170 0.000 0.000 0.243 155 I C 2.244 178.397 176.117 0.061 0.000 1.085 155 I CA 1.540 62.861 61.300 0.035 0.000 1.347 155 I CB -0.769 37.241 38.000 0.018 0.000 1.044 155 I HN -0.069 nan 8.210 nan 0.000 0.408 156 L N 0.363 121.641 121.223 0.092 0.000 2.109 156 L HA -0.049 4.291 4.340 0.000 0.000 0.207 156 L C 2.759 179.782 176.870 0.254 0.000 1.086 156 L CA 1.282 56.231 54.840 0.182 0.000 0.760 156 L CB -1.304 40.893 42.059 0.231 0.000 0.910 156 L HN 0.290 nan 8.230 nan 0.000 0.437 157 G N 0.261 109.166 108.800 0.175 0.000 2.459 157 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 157 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 157 G C 1.445 176.418 174.900 0.121 0.000 1.183 157 G CA 1.027 46.219 45.100 0.153 0.000 0.776 157 G HN 0.467 nan 8.290 nan 0.000 0.552 158 E N -0.750 119.498 120.200 0.079 0.000 2.118 158 E HA -0.240 4.110 4.350 0.000 0.000 0.195 158 E C 2.073 178.696 176.600 0.039 0.000 0.992 158 E CA 1.176 57.604 56.400 0.046 0.000 0.804 158 E CB -0.334 29.387 29.700 0.036 0.000 0.741 158 E HN 0.576 nan 8.360 nan 0.000 0.458 159 Y N -0.551 119.682 120.300 -0.113 0.000 2.373 159 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 159 Y C 1.318 177.007 175.900 -0.350 0.000 1.129 159 Y CA 1.118 59.069 58.100 -0.249 0.000 1.226 159 Y CB -0.140 38.112 38.460 -0.346 0.000 1.000 159 Y HN 0.043 nan 8.280 nan 0.000 0.549 160 F N 0.573 120.410 119.950 -0.189 0.000 2.219 160 F HA 0.011 4.538 4.527 0.000 0.000 0.294 160 F C 2.451 178.095 175.800 -0.260 0.000 1.086 160 F CA 1.487 59.290 58.000 -0.328 0.000 1.330 160 F CB -0.655 38.229 39.000 -0.194 0.000 1.047 160 F HN 0.019 nan 8.300 nan 0.000 0.495 161 E N -0.049 120.154 120.200 0.005 0.000 2.070 161 E HA -0.213 4.137 4.350 0.000 0.000 0.197 161 E C 2.514 179.070 176.600 -0.074 0.000 1.004 161 E CA 1.234 57.621 56.400 -0.021 0.000 0.805 161 E CB -0.585 29.111 29.700 -0.006 0.000 0.744 161 E HN 0.427 nan 8.360 nan 0.000 0.451 162 G N 0.776 109.509 108.800 -0.112 0.000 2.448 162 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 162 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 162 G C 1.448 176.243 174.900 -0.175 0.000 1.127 162 G CA 0.345 45.370 45.100 -0.125 0.000 0.766 162 G HN 0.099 nan 8.290 nan 0.000 0.552 163 K N 0.538 120.773 120.400 -0.276 0.000 2.283 163 K HA -0.062 4.258 4.320 0.000 0.000 0.202 163 K C 0.311 176.816 176.600 -0.158 0.000 1.048 163 K CA 0.510 56.628 56.287 -0.281 0.000 0.948 163 K CB -0.323 31.913 32.500 -0.439 0.000 0.742 163 K HN 0.521 nan 8.250 nan 0.000 0.458 164 N N 1.530 120.162 118.700 -0.114 0.000 2.614 164 N HA -0.177 4.563 4.740 0.000 0.000 0.276 164 N C -1.097 174.375 175.510 -0.064 0.000 1.119 164 N CA -0.056 52.951 53.050 -0.072 0.000 0.742 164 N CB -0.594 37.861 38.487 -0.055 0.000 0.900 164 N HN -0.013 nan 8.380 nan 0.000 0.549 165 L N 0.423 121.606 121.223 -0.068 0.000 2.334 165 L HA 0.508 4.848 4.340 0.000 0.000 0.270 165 L C 0.912 177.767 176.870 -0.026 0.000 1.018 165 L CA -0.335 54.477 54.840 -0.047 0.000 0.811 165 L CB 0.976 42.988 42.059 -0.078 0.000 1.271 165 L HN 0.312 nan 8.230 nan 0.000 0.443 166 E N 0.607 120.804 120.200 -0.004 0.000 2.248 166 E HA 0.129 4.479 4.350 0.000 0.000 0.272 166 E C -0.658 175.940 176.600 -0.003 0.000 1.008 166 E CA -0.570 55.828 56.400 -0.004 0.000 0.856 166 E CB 0.917 30.619 29.700 0.002 0.000 1.120 166 E HN 0.687 nan 8.360 nan 0.000 0.397 167 D N 2.805 123.200 120.400 -0.008 0.000 3.783 167 D HA -0.229 4.411 4.640 0.000 0.000 0.188 167 D C -0.042 176.251 176.300 -0.012 0.000 1.235 167 D CA 0.477 54.471 54.000 -0.010 0.000 0.815 167 D CB -0.933 39.863 40.800 -0.007 0.000 0.923 167 D HN 0.295 nan 8.370 nan 0.000 0.462 168 I N -1.016 119.540 120.570 -0.023 0.000 2.566 168 I HA 0.686 4.856 4.170 0.000 0.000 0.303 168 I C -0.700 175.393 176.117 -0.040 0.000 0.983 168 I CA -0.967 60.313 61.300 -0.034 0.000 1.235 168 I CB 1.748 39.710 38.000 -0.063 0.000 1.386 168 I HN 0.174 nan 8.210 nan 0.000 0.494 169 V N 6.724 126.611 119.914 -0.045 0.000 2.760 169 V HA 0.476 4.596 4.120 0.000 0.000 0.309 169 V C -0.673 175.383 176.094 -0.064 0.000 1.077 169 V CA -0.743 61.529 62.300 -0.045 0.000 0.910 169 V CB 2.010 33.814 31.823 -0.031 0.000 1.008 169 V HN 0.634 nan 8.190 nan 0.000 0.424 170 I N 6.742 127.272 120.570 -0.066 0.000 2.396 170 I HA 0.480 4.650 4.170 0.000 0.000 0.292 170 I C 0.043 176.126 176.117 -0.058 0.000 0.999 170 I CA -0.263 60.990 61.300 -0.079 0.000 1.310 170 I CB 1.403 39.358 38.000 -0.075 0.000 1.404 170 I HN 0.361 nan 8.210 nan 0.000 0.496 171 V N 4.593 124.473 119.914 -0.056 0.000 2.540 171 V HA 0.336 4.456 4.120 0.000 0.000 0.302 171 V C 0.163 176.236 176.094 -0.035 0.000 1.035 171 V CA -0.722 61.552 62.300 -0.042 0.000 0.873 171 V CB 1.946 33.748 31.823 -0.035 0.000 0.992 171 V HN 0.822 nan 8.190 nan 0.000 0.428 172 S N 5.426 121.104 115.700 -0.037 0.000 2.410 172 S HA 0.407 4.877 4.470 0.000 0.000 0.304 172 S C -1.572 173.008 174.600 -0.034 0.000 1.095 172 S CA -1.435 56.747 58.200 -0.030 0.000 1.089 172 S CB 1.376 64.552 63.200 -0.039 0.000 0.968 172 S HN 0.578 nan 8.310 nan 0.000 0.480 173 P HA -0.021 nan 4.420 nan 0.000 0.219 173 P C -0.294 177.001 177.300 -0.009 0.000 1.146 173 P CA 1.211 64.310 63.100 -0.002 0.000 0.808 173 P CB 0.023 31.738 31.700 0.024 0.000 0.779 174 D N -4.730 115.665 120.400 -0.009 0.000 2.664 174 D HA 0.093 4.733 4.640 0.000 0.000 0.292 174 D C 0.396 176.671 176.300 -0.042 0.000 1.214 174 D CA -0.751 53.249 54.000 0.000 0.000 0.932 174 D CB -0.279 40.593 40.800 0.119 0.000 1.420 174 D HN -0.093 nan 8.370 nan 0.000 0.471 175 H N -1.078 118.008 119.070 0.028 0.000 2.521 175 H HA 0.219 4.775 4.556 0.000 0.000 0.286 175 H C 1.795 177.135 175.328 0.019 0.000 1.034 175 H CA 1.696 57.757 56.048 0.021 0.000 1.278 175 H CB 0.032 29.807 29.762 0.021 0.000 1.386 175 H HN 0.548 nan 8.280 nan 0.000 0.567 176 G N -0.711 108.171 108.800 0.137 0.000 2.796 176 G HA2 -0.003 3.957 3.960 0.000 0.000 0.210 176 G HA3 -0.003 3.957 3.960 0.000 0.000 0.210 176 G C 1.836 176.759 174.900 0.038 0.000 1.146 176 G CA 0.383 45.528 45.100 0.075 0.000 0.779 176 G HN 0.486 nan 8.290 nan 0.000 0.535 177 G N 0.699 109.525 108.800 0.043 0.000 2.650 177 G HA2 -0.005 3.955 3.960 0.000 0.000 0.214 177 G HA3 -0.005 3.955 3.960 0.000 0.000 0.214 177 G C 1.613 176.515 174.900 0.003 0.000 1.136 177 G CA 0.847 45.962 45.100 0.026 0.000 0.789 177 G HN 0.234 nan 8.290 nan 0.000 0.536 178 V N 1.415 121.327 119.914 -0.003 0.000 2.370 178 V HA -0.258 3.862 4.120 0.000 0.000 0.252 178 V C 3.119 179.205 176.094 -0.014 0.000 1.068 178 V CA 2.465 64.757 62.300 -0.013 0.000 1.061 178 V CB -0.947 30.869 31.823 -0.012 0.000 0.656 178 V HN 0.416 nan 8.190 nan 0.000 0.455 179 T N -0.401 114.145 114.554 -0.013 0.000 2.701 179 T HA -0.228 4.122 4.350 0.000 0.000 0.263 179 T C 2.010 176.697 174.700 -0.021 0.000 1.040 179 T CA 1.745 63.833 62.100 -0.020 0.000 1.147 179 T CB -0.301 68.552 68.868 -0.026 0.000 0.865 179 T HN 0.456 nan 8.240 nan 0.000 0.426 180 R N 1.265 121.756 120.500 -0.015 0.000 2.091 180 R HA -0.103 4.237 4.340 0.000 0.000 0.238 180 R C 2.580 178.872 176.300 -0.014 0.000 1.136 180 R CA 1.597 57.690 56.100 -0.011 0.000 0.959 180 R CB -0.568 29.735 30.300 0.005 0.000 0.856 180 R HN 0.370 nan 8.270 nan 0.000 0.437 181 A N 1.117 123.928 122.820 -0.015 0.000 1.940 181 A HA -0.203 4.117 4.320 0.000 0.000 0.219 181 A C 2.250 179.817 177.584 -0.028 0.000 1.176 181 A CA 1.520 53.542 52.037 -0.024 0.000 0.631 181 A CB -0.649 18.334 19.000 -0.027 0.000 0.814 181 A HN 0.411 nan 8.150 nan 0.000 0.446 182 R N -0.119 120.367 120.500 -0.025 0.000 2.070 182 R HA -0.137 4.203 4.340 0.000 0.000 0.233 182 R C 2.145 178.431 176.300 -0.024 0.000 1.137 182 R CA 1.788 57.873 56.100 -0.024 0.000 0.945 182 R CB -0.292 29.995 30.300 -0.022 0.000 0.845 182 R HN 0.546 nan 8.270 nan 0.000 0.430 183 K N 0.313 120.699 120.400 -0.024 0.000 2.059 183 K HA -0.214 4.106 4.320 0.000 0.000 0.212 183 K C 2.104 178.693 176.600 -0.018 0.000 1.050 183 K CA 1.601 57.874 56.287 -0.024 0.000 0.927 183 K CB -0.290 32.193 32.500 -0.029 0.000 0.714 183 K HN 0.125 nan 8.250 nan 0.000 0.447 184 L N 0.679 121.892 121.223 -0.018 0.000 2.109 184 L HA -0.048 4.292 4.340 0.000 0.000 0.207 184 L C 2.203 179.056 176.870 -0.028 0.000 1.086 184 L CA 1.485 56.316 54.840 -0.016 0.000 0.760 184 L CB -0.464 41.580 42.059 -0.025 0.000 0.910 184 L HN 0.115 nan 8.230 nan 0.000 0.437 185 A N -0.799 122.001 122.820 -0.034 0.000 1.908 185 A HA -0.242 4.078 4.320 0.000 0.000 0.218 185 A C 2.033 179.601 177.584 -0.027 0.000 1.181 185 A CA 1.963 53.978 52.037 -0.036 0.000 0.627 185 A CB -0.819 18.160 19.000 -0.034 0.000 0.818 185 A HN 0.495 nan 8.150 nan 0.000 0.445 186 D N -0.698 119.689 120.400 -0.021 0.000 2.117 186 D HA -0.121 4.519 4.640 0.000 0.000 0.197 186 D C 2.239 178.531 176.300 -0.013 0.000 0.987 186 D CA 0.786 54.775 54.000 -0.017 0.000 0.829 186 D CB -0.216 40.574 40.800 -0.016 0.000 0.961 186 D HN 0.212 nan 8.370 nan 0.000 0.460 187 R N 0.235 120.729 120.500 -0.010 0.000 2.109 187 R HA -0.081 4.259 4.340 0.000 0.000 0.227 187 R C 1.961 178.257 176.300 -0.006 0.000 1.132 187 R CA 0.632 56.730 56.100 -0.003 0.000 0.907 187 R CB -1.141 29.165 30.300 0.010 0.000 0.825 187 R HN 0.220 nan 8.270 nan 0.000 0.432 188 L N 1.722 122.939 121.223 -0.009 0.000 2.721 188 L HA -0.037 4.303 4.340 0.000 0.000 0.241 188 L C 0.224 177.081 176.870 -0.022 0.000 1.168 188 L CA 0.711 55.541 54.840 -0.016 0.000 0.866 188 L CB -1.697 40.345 42.059 -0.028 0.000 0.996 188 L HN 0.213 nan 8.230 nan 0.000 0.451 189 K N -0.374 120.014 120.400 -0.020 0.000 3.451 189 K HA -0.170 4.150 4.320 0.000 0.000 0.273 189 K C 0.096 176.682 176.600 -0.024 0.000 0.944 189 K CA 0.834 57.109 56.287 -0.019 0.000 0.734 189 K CB -1.301 31.189 32.500 -0.016 0.000 1.437 189 K HN 0.483 nan 8.250 nan 0.000 0.454 190 A N 0.323 123.126 122.820 -0.029 0.000 2.435 190 A HA 0.894 5.214 4.320 0.000 0.000 0.296 190 A C -2.494 175.072 177.584 -0.030 0.000 1.147 190 A CA -1.240 50.777 52.037 -0.032 0.000 0.775 190 A CB 1.274 20.247 19.000 -0.045 0.000 1.340 190 A HN 0.097 nan 8.150 nan 0.000 0.427 191 P HA 0.619 nan 4.420 nan 0.000 0.280 191 P C -0.865 176.416 177.300 -0.032 0.000 1.272 191 P CA -0.258 62.826 63.100 -0.027 0.000 0.819 191 P CB 1.159 32.846 31.700 -0.023 0.000 1.122 192 I N -2.882 117.671 120.570 -0.029 0.000 2.846 192 I HA 0.901 5.071 4.170 0.000 0.000 0.307 192 I C -1.241 174.857 176.117 -0.031 0.000 1.053 192 I CA -1.358 59.922 61.300 -0.033 0.000 1.050 192 I CB 2.232 40.213 38.000 -0.032 0.000 1.239 192 I HN 0.414 nan 8.210 nan 0.000 0.439 193 A N 5.297 128.095 122.820 -0.036 0.000 2.594 193 A HA 0.841 5.161 4.320 0.000 0.000 0.295 193 A C -0.987 176.570 177.584 -0.046 0.000 1.071 193 A CA -0.675 51.340 52.037 -0.036 0.000 0.685 193 A CB 1.864 20.845 19.000 -0.031 0.000 1.285 193 A HN 1.024 nan 8.150 nan 0.000 0.405 194 I N -1.096 119.439 120.570 -0.058 0.000 3.042 194 I HA 0.693 4.863 4.170 0.000 0.000 0.310 194 I C -1.385 174.678 176.117 -0.091 0.000 1.117 194 I CA -1.196 60.053 61.300 -0.084 0.000 1.003 194 I CB 1.809 39.736 38.000 -0.122 0.000 1.228 194 I HN 0.383 nan 8.210 nan 0.000 0.443 195 I N 3.383 123.891 120.570 -0.105 0.000 2.291 195 I HA 0.178 4.348 4.170 0.000 0.000 0.290 195 I C -0.308 175.720 176.117 -0.149 0.000 1.050 195 I CA 0.227 61.476 61.300 -0.085 0.000 1.245 195 I CB 0.210 38.181 38.000 -0.047 0.000 1.405 195 I HN 0.601 nan 8.210 nan 0.000 0.478 196 D N 7.409 127.740 120.400 -0.115 0.000 2.508 196 D HA -0.006 4.634 4.640 0.000 0.000 0.224 196 D C 0.219 176.542 176.300 0.038 0.000 1.171 196 D CA -0.061 53.880 54.000 -0.097 0.000 1.006 196 D CB 0.382 41.172 40.800 -0.018 0.000 1.073 196 D HN 0.203 nan 8.370 nan 0.000 0.513 197 K N 4.568 125.024 120.400 0.093 0.000 2.250 197 K HA 0.287 4.607 4.320 0.000 0.000 0.280 197 K C -0.405 176.286 176.600 0.153 0.000 1.098 197 K CA -0.253 56.100 56.287 0.109 0.000 0.916 197 K CB 0.370 32.920 32.500 0.083 0.000 1.209 197 K HN 0.423 nan 8.250 nan 0.000 0.461 209 N N 2.845 121.553 118.700 0.013 0.000 2.484 209 N HA 0.678 5.418 4.740 0.000 0.000 0.269 209 N C -1.883 173.620 175.510 -0.011 0.000 1.237 209 N CA -0.614 52.438 53.050 0.004 0.000 0.838 209 N CB 1.881 40.374 38.487 0.009 0.000 1.593 209 N HN 0.454 nan 8.380 nan 0.000 0.485 210 I N 0.924 121.487 120.570 -0.011 0.000 2.396 210 I HA 0.343 4.513 4.170 0.000 0.000 0.292 210 I C -0.528 175.577 176.117 -0.020 0.000 0.999 210 I CA -0.608 60.681 61.300 -0.019 0.000 1.310 210 I CB 1.345 39.337 38.000 -0.015 0.000 1.404 210 I HN 0.245 nan 8.210 nan 0.000 0.496 211 V N 5.702 125.599 119.914 -0.029 0.000 2.325 211 V HA 0.889 5.009 4.120 0.000 0.000 0.280 211 V C 0.223 176.302 176.094 -0.025 0.000 1.016 211 V CA -0.271 62.014 62.300 -0.026 0.000 0.818 211 V CB 0.404 32.207 31.823 -0.034 0.000 1.019 211 V HN 1.051 nan 8.190 nan 0.000 0.434 212 G N 3.780 112.569 108.800 -0.018 0.000 2.375 212 G HA2 -0.021 3.939 3.960 0.000 0.000 0.663 212 G HA3 -0.021 3.939 3.960 0.000 0.000 0.663 212 G C -1.050 173.841 174.900 -0.015 0.000 1.391 212 G CA -0.894 44.196 45.100 -0.017 0.000 0.949 212 G HN 0.774 nan 8.290 nan 0.000 0.646 213 N N -0.537 118.155 118.700 -0.013 0.000 2.497 213 N HA 0.503 5.243 4.740 0.000 0.000 0.268 213 N C 0.985 176.488 175.510 -0.012 0.000 1.171 213 N CA 0.496 53.539 53.050 -0.011 0.000 0.948 213 N CB 0.656 39.138 38.487 -0.010 0.000 1.069 213 N HN 1.350 nan 8.380 nan 0.000 0.460 214 I N -1.543 119.021 120.570 -0.010 0.000 4.461 214 I HA 0.390 4.560 4.170 0.000 0.000 0.364 214 I C -0.186 175.928 176.117 -0.006 0.000 1.246 214 I CA -0.487 60.807 61.300 -0.010 0.000 1.230 214 I CB -0.377 37.616 38.000 -0.012 0.000 1.929 214 I HN 0.315 nan 8.210 nan 0.000 0.660 215 E N 2.142 122.339 120.200 -0.005 0.000 2.414 215 E HA 0.417 4.767 4.350 0.000 0.000 0.263 215 E C 1.540 178.140 176.600 -0.001 0.000 1.000 215 E CA 1.268 57.666 56.400 -0.003 0.000 0.914 215 E CB 0.482 30.180 29.700 -0.003 0.000 0.948 215 E HN 0.531 nan 8.360 nan 0.000 0.444 216 G N 3.572 112.373 108.800 0.001 0.000 2.225 216 G HA2 -0.366 3.594 3.960 0.000 0.000 0.272 216 G HA3 -0.366 3.594 3.960 0.000 0.000 0.272 216 G C 0.028 174.932 174.900 0.007 0.000 0.996 216 G CA 0.893 45.995 45.100 0.004 0.000 0.710 216 G HN 0.453 nan 8.290 nan 0.000 0.522 217 K N -0.039 120.365 120.400 0.006 0.000 2.087 217 K HA 0.477 4.797 4.320 0.000 0.000 0.255 217 K C 0.060 176.673 176.600 0.022 0.000 0.988 217 K CA -0.312 55.980 56.287 0.008 0.000 0.915 217 K CB 0.829 33.328 32.500 -0.001 0.000 1.043 217 K HN 0.044 nan 8.250 nan 0.000 0.457 218 T N 1.687 116.260 114.554 0.032 0.000 2.727 218 T HA 0.295 4.645 4.350 0.000 0.000 0.298 218 T C -0.388 174.342 174.700 0.049 0.000 0.942 218 T CA -0.482 61.663 62.100 0.074 0.000 0.997 218 T CB 0.705 69.627 68.868 0.090 0.000 0.917 218 T HN 0.583 nan 8.240 nan 0.000 0.487 219 A N 4.422 127.275 122.820 0.055 0.000 2.312 219 A HA 0.772 5.092 4.320 0.000 0.000 0.326 219 A C -0.192 177.405 177.584 0.023 0.000 1.172 219 A CA -0.748 51.298 52.037 0.014 0.000 0.821 219 A CB 0.447 19.447 19.000 0.001 0.000 1.166 219 A HN 0.868 nan 8.150 nan 0.000 0.493 220 I N 2.930 123.460 120.570 -0.066 0.000 2.382 220 I HA 0.261 4.432 4.170 0.000 0.000 0.286 220 I C -0.628 175.431 176.117 -0.098 0.000 1.002 220 I CA -0.237 60.978 61.300 -0.141 0.000 1.135 220 I CB 1.419 39.160 38.000 -0.433 0.000 1.288 220 I HN 0.511 nan 8.210 nan 0.000 0.448 221 L N 7.103 128.303 121.223 -0.039 0.000 2.334 221 L HA 0.573 4.914 4.340 0.000 0.000 0.277 221 L C -0.417 176.449 176.870 -0.007 0.000 1.075 221 L CA -0.415 54.415 54.840 -0.015 0.000 0.804 221 L CB 1.853 43.919 42.059 0.012 0.000 1.174 221 L HN 0.539 nan 8.230 nan 0.000 0.438 222 I N 2.360 122.929 120.570 -0.002 0.000 2.644 222 I HA 0.421 4.591 4.170 0.000 0.000 0.291 222 I C -1.832 174.307 176.117 0.036 0.000 1.180 222 I CA -0.248 61.064 61.300 0.019 0.000 1.040 222 I CB 2.135 40.134 38.000 -0.002 0.000 1.255 222 I HN 0.538 nan 8.210 nan 0.000 0.422 223 D N 3.942 124.377 120.400 0.058 0.000 2.579 223 D HA 0.252 4.892 4.640 0.000 0.000 0.257 223 D C 0.011 176.365 176.300 0.090 0.000 1.176 223 D CA -0.192 53.855 54.000 0.078 0.000 0.914 223 D CB 2.076 42.928 40.800 0.086 0.000 1.431 223 D HN 0.635 nan 8.370 nan 0.000 0.454 224 D N 0.087 120.566 120.400 0.132 0.000 2.162 224 D HA 0.004 4.644 4.640 0.000 0.000 0.203 224 D C 0.712 177.119 176.300 0.179 0.000 0.967 224 D CA 0.966 55.059 54.000 0.154 0.000 0.840 224 D CB 0.492 41.444 40.800 0.253 0.000 0.972 224 D HN 0.357 nan 8.370 nan 0.000 0.482 225 I N 0.100 120.788 120.570 0.196 0.000 2.608 225 I HA 0.357 4.527 4.170 0.000 0.000 0.295 225 I C -0.612 175.565 176.117 0.100 0.000 1.049 225 I CA -0.976 60.430 61.300 0.177 0.000 1.063 225 I CB 2.994 41.110 38.000 0.194 0.000 1.248 225 I HN -0.223 nan 8.210 nan 0.000 0.424 226 I N 4.439 125.049 120.570 0.067 0.000 2.437 226 I HA 0.157 4.327 4.170 0.000 0.000 0.279 226 I C 0.059 176.186 176.117 0.016 0.000 1.028 226 I CA -0.122 61.204 61.300 0.044 0.000 1.142 226 I CB 1.388 39.415 38.000 0.044 0.000 1.266 226 I HN 0.636 nan 8.210 nan 0.000 0.461 227 D N 2.923 123.331 120.400 0.013 0.000 2.267 227 D HA -0.078 4.562 4.640 0.000 0.000 0.258 227 D C 1.884 178.178 176.300 -0.010 0.000 1.207 227 D CA 1.549 55.545 54.000 -0.006 0.000 0.954 227 D CB 0.263 41.062 40.800 -0.002 0.000 0.975 227 D HN 0.461 nan 8.370 nan 0.000 0.371 228 T N -1.818 112.733 114.554 -0.004 0.000 3.160 228 T HA 0.379 4.729 4.350 0.000 0.000 0.257 228 T C 1.285 175.984 174.700 -0.002 0.000 1.147 228 T CA 1.015 63.112 62.100 -0.006 0.000 1.064 228 T CB -0.223 68.644 68.868 -0.002 0.000 0.949 228 T HN 0.538 nan 8.240 nan 0.000 0.526 229 A N -0.013 122.810 122.820 0.005 0.000 2.861 229 A HA -0.138 4.182 4.320 0.000 0.000 0.261 229 A C 1.776 179.367 177.584 0.011 0.000 1.351 229 A CA 1.485 53.528 52.037 0.010 0.000 0.904 229 A CB -2.401 16.601 19.000 0.002 0.000 1.076 229 A HN 0.914 nan 8.150 nan 0.000 0.729 230 G N -1.197 107.610 108.800 0.012 0.000 2.505 230 G HA2 0.004 3.964 3.960 0.000 0.000 0.214 230 G HA3 0.004 3.964 3.960 0.000 0.000 0.214 230 G C 1.435 176.346 174.900 0.019 0.000 1.237 230 G CA 1.945 47.053 45.100 0.013 0.000 0.802 230 G HN 0.819 nan 8.290 nan 0.000 0.549 231 T N 1.171 115.740 114.554 0.025 0.000 2.564 231 T HA -0.281 4.069 4.350 0.000 0.000 0.264 231 T C 2.264 176.980 174.700 0.027 0.000 1.100 231 T CA 1.677 63.796 62.100 0.031 0.000 1.171 231 T CB -0.373 68.519 68.868 0.041 0.000 0.863 231 T HN 0.199 nan 8.240 nan 0.000 0.430 232 I N 0.942 121.529 120.570 0.028 0.000 2.226 232 I HA -0.240 3.930 4.170 0.000 0.000 0.245 232 I C 2.694 178.823 176.117 0.019 0.000 1.100 232 I CA 1.806 63.121 61.300 0.026 0.000 1.374 232 I CB -0.339 37.681 38.000 0.035 0.000 1.057 232 I HN 0.499 nan 8.210 nan 0.000 0.413 233 T N -0.422 114.142 114.554 0.016 0.000 2.674 233 T HA -0.207 4.143 4.350 0.000 0.000 0.265 233 T C 1.834 176.539 174.700 0.007 0.000 1.039 233 T CA 1.070 63.176 62.100 0.010 0.000 1.150 233 T CB -0.837 68.036 68.868 0.007 0.000 0.864 233 T HN 0.177 nan 8.240 nan 0.000 0.427 234 L N 1.792 123.020 121.223 0.009 0.000 2.081 234 L HA -0.005 4.335 4.340 0.000 0.000 0.212 234 L C 2.996 179.870 176.870 0.007 0.000 1.080 234 L CA 1.716 56.561 54.840 0.009 0.000 0.754 234 L CB -1.205 40.862 42.059 0.012 0.000 0.893 234 L HN 0.437 nan 8.230 nan 0.000 0.433 235 A N -1.024 121.801 122.820 0.009 0.000 1.858 235 A HA -0.160 4.160 4.320 0.000 0.000 0.216 235 A C 2.488 180.072 177.584 0.000 0.000 1.190 235 A CA 1.908 53.948 52.037 0.005 0.000 0.617 235 A CB -1.124 17.880 19.000 0.006 0.000 0.827 235 A HN 0.428 nan 8.150 nan 0.000 0.443 236 A N 0.309 123.129 122.820 0.001 0.000 1.892 236 A HA -0.285 4.036 4.320 0.000 0.000 0.218 236 A C 1.899 179.478 177.584 -0.008 0.000 1.188 236 A CA 2.273 54.307 52.037 -0.005 0.000 0.631 236 A CB -0.987 18.010 19.000 -0.005 0.000 0.822 236 A HN 0.648 nan 8.150 nan 0.000 0.447 237 N N 0.054 118.751 118.700 -0.005 0.000 2.120 237 N HA -0.044 4.697 4.740 0.000 0.000 0.188 237 N C 1.841 177.348 175.510 -0.005 0.000 1.024 237 N CA 1.574 54.621 53.050 -0.006 0.000 0.852 237 N CB -0.350 38.135 38.487 -0.003 0.000 1.003 237 N HN 0.502 nan 8.380 nan 0.000 0.424 238 A N 0.749 123.567 122.820 -0.003 0.000 1.902 238 A HA -0.097 4.223 4.320 0.000 0.000 0.217 238 A C 2.138 179.719 177.584 -0.005 0.000 1.181 238 A CA 1.003 53.038 52.037 -0.003 0.000 0.623 238 A CB -0.787 18.213 19.000 -0.001 0.000 0.818 238 A HN 0.213 nan 8.150 nan 0.000 0.443 239 L N -0.654 120.565 121.223 -0.007 0.000 1.970 239 L HA -0.216 4.124 4.340 0.000 0.000 0.212 239 L C 2.599 179.464 176.870 -0.008 0.000 1.071 239 L CA 1.566 56.401 54.840 -0.008 0.000 0.751 239 L CB -0.724 41.329 42.059 -0.009 0.000 0.889 239 L HN 0.264 nan 8.230 nan 0.000 0.432 240 V N -0.419 119.489 119.914 -0.010 0.000 2.252 240 V HA -0.317 3.803 4.120 0.000 0.000 0.249 240 V C 2.529 178.619 176.094 -0.007 0.000 1.056 240 V CA 1.879 64.173 62.300 -0.010 0.000 1.022 240 V CB -0.554 31.261 31.823 -0.013 0.000 0.641 240 V HN 0.473 nan 8.190 nan 0.000 0.445 241 E N 0.009 120.205 120.200 -0.006 0.000 2.331 241 E HA -0.183 4.167 4.350 0.000 0.000 0.199 241 E C 1.469 178.067 176.600 -0.003 0.000 1.008 241 E CA 0.856 57.253 56.400 -0.004 0.000 0.843 241 E CB -0.230 29.469 29.700 -0.003 0.000 0.761 241 E HN 0.667 nan 8.360 nan 0.000 0.507 242 N N -0.638 118.059 118.700 -0.004 0.000 2.238 242 N HA 0.082 4.822 4.740 0.000 0.000 0.222 242 N C -0.061 175.447 175.510 -0.004 0.000 1.133 242 N CA 0.383 53.431 53.050 -0.004 0.000 0.854 242 N CB 1.045 39.529 38.487 -0.005 0.000 1.041 242 N HN 0.051 nan 8.380 nan 0.000 0.510 243 G N 1.427 110.225 108.800 -0.004 0.000 2.473 243 G HA2 -0.164 3.796 3.960 0.000 0.000 0.289 243 G HA3 -0.164 3.796 3.960 0.000 0.000 0.289 243 G C -0.324 174.575 174.900 -0.002 0.000 1.084 243 G CA 0.103 45.201 45.100 -0.003 0.000 1.215 243 G HN 0.403 nan 8.290 nan 0.000 0.527 244 A N 1.106 123.924 122.820 -0.003 0.000 2.318 244 A HA 0.841 5.161 4.320 0.000 0.000 0.324 244 A C 1.155 178.741 177.584 0.003 0.000 1.170 244 A CA 0.486 52.523 52.037 -0.000 0.000 0.810 244 A CB 1.101 20.100 19.000 -0.002 0.000 1.198 244 A HN 0.714 nan 8.150 nan 0.000 0.484 245 K N 1.077 121.482 120.400 0.010 0.000 2.032 245 K HA -0.200 4.120 4.320 0.000 0.000 0.218 245 K C 0.649 177.257 176.600 0.013 0.000 1.054 245 K CA 2.422 58.718 56.287 0.015 0.000 0.941 245 K CB -0.015 32.500 32.500 0.025 0.000 0.720 245 K HN 0.908 nan 8.250 nan 0.000 0.449 246 E N -2.048 118.164 120.200 0.020 0.000 2.447 246 E HA 0.370 4.720 4.350 0.000 0.000 0.279 246 E C -1.512 175.074 176.600 -0.024 0.000 1.053 246 E CA -1.108 55.284 56.400 -0.013 0.000 0.840 246 E CB 1.775 31.476 29.700 0.001 0.000 1.409 246 E HN -0.103 nan 8.360 nan 0.000 0.461 247 V N 1.033 120.867 119.914 -0.134 0.000 2.686 247 V HA 0.452 4.573 4.120 0.000 0.000 0.306 247 V C -1.531 174.402 176.094 -0.267 0.000 1.065 247 V CA -0.722 61.517 62.300 -0.103 0.000 0.894 247 V CB 1.171 32.958 31.823 -0.060 0.000 1.004 247 V HN 0.624 nan 8.190 nan 0.000 0.424 248 Y N 1.749 122.061 120.300 0.020 0.000 2.549 248 Y HA 0.879 5.429 4.550 0.000 0.000 0.339 248 Y C 0.325 176.251 175.900 0.042 0.000 1.053 248 Y CA -0.728 57.419 58.100 0.078 0.000 1.105 248 Y CB 2.331 40.878 38.460 0.144 0.000 1.258 248 Y HN 0.799 nan 8.280 nan 0.000 0.478 249 A N 0.997 123.979 122.820 0.271 0.000 2.486 249 A HA 0.827 5.147 4.320 0.000 0.000 0.300 249 A C -1.142 176.595 177.584 0.255 0.000 1.048 249 A CA -0.650 51.493 52.037 0.177 0.000 0.696 249 A CB 0.528 19.598 19.000 0.117 0.000 1.278 249 A HN 1.072 nan 8.150 nan 0.000 0.405 250 C N -0.028 119.391 119.300 0.198 0.000 3.090 250 C HA 0.981 5.441 4.460 0.000 0.000 0.305 250 C C -0.242 174.831 174.990 0.137 0.000 1.292 250 C CA -0.526 58.632 59.018 0.232 0.000 1.482 250 C CB 0.474 28.438 27.740 0.374 0.000 1.897 250 C HN 2.182 nan 8.230 nan 0.000 0.469 251 C N 0.090 119.459 119.300 0.114 0.000 3.312 251 C HA 0.763 5.223 4.460 0.000 0.000 0.332 251 C C 0.941 175.940 174.990 0.014 0.000 1.340 251 C CA 0.307 59.363 59.018 0.064 0.000 1.265 251 C CB 0.762 28.543 27.740 0.069 0.000 1.563 251 C HN 1.011 nan 8.230 nan 0.000 0.471 252 T N -0.110 114.394 114.554 -0.084 0.000 2.814 252 T HA 0.119 4.469 4.350 0.000 0.000 0.254 252 T C 0.436 174.998 174.700 -0.229 0.000 1.037 252 T CA 1.357 63.316 62.100 -0.236 0.000 1.143 252 T CB -0.361 68.180 68.868 -0.545 0.000 0.866 252 T HN 0.778 nan 8.240 nan 0.000 0.431 253 H N 2.374 121.486 119.070 0.069 0.000 2.690 253 H HA 0.251 4.807 4.556 0.000 0.000 0.289 253 H C -2.509 172.769 175.328 -0.084 0.000 1.089 253 H CA -2.820 53.213 56.048 -0.025 0.000 1.299 253 H CB 0.472 30.216 29.762 -0.031 0.000 1.405 253 H HN 0.214 nan 8.280 nan 0.000 0.463 254 P HA 0.024 nan 4.420 nan 0.000 0.244 254 P C 0.913 178.157 177.300 -0.093 0.000 1.769 254 P CA -0.100 62.990 63.100 -0.016 0.000 1.102 254 P CB 0.305 32.016 31.700 0.017 0.000 1.937 255 V N 3.221 123.066 119.914 -0.115 0.000 2.548 255 V HA -0.174 3.946 4.120 0.000 0.000 0.249 255 V C 1.561 177.602 176.094 -0.088 0.000 1.055 255 V CA 0.583 62.793 62.300 -0.151 0.000 1.065 255 V CB -1.110 30.627 31.823 -0.143 0.000 0.681 255 V HN 0.410 nan 8.190 nan 0.000 0.462 256 L N 1.934 123.122 121.223 -0.059 0.000 4.046 256 L HA -0.203 4.137 4.340 0.000 0.000 0.501 256 L C 0.555 177.396 176.870 -0.049 0.000 1.119 256 L CA 0.342 55.152 54.840 -0.051 0.000 0.674 256 L CB -1.889 40.131 42.059 -0.065 0.000 1.299 256 L HN 0.549 nan 8.230 nan 0.000 0.764 257 S N -0.731 114.944 115.700 -0.041 0.000 2.713 257 S HA 0.890 5.360 4.470 0.000 0.000 0.283 257 S C 0.996 175.579 174.600 -0.028 0.000 1.161 257 S CA -0.060 58.119 58.200 -0.036 0.000 0.999 257 S CB 2.342 65.522 63.200 -0.034 0.000 1.039 257 S HN 1.177 nan 8.310 nan 0.000 0.548 258 G N 1.668 110.453 108.800 -0.025 0.000 2.583 258 G HA2 -0.242 3.718 3.960 0.000 0.000 0.292 258 G HA3 -0.242 3.718 3.960 0.000 0.000 0.292 258 G C -1.581 173.306 174.900 -0.022 0.000 1.203 258 G CA 0.112 45.199 45.100 -0.020 0.000 0.987 258 G HN 0.855 nan 8.290 nan 0.000 0.554 259 P HA 0.328 nan 4.420 nan 0.000 0.257 259 P C 1.657 178.944 177.300 -0.021 0.000 1.281 259 P CA 1.504 64.593 63.100 -0.018 0.000 0.826 259 P CB -0.017 31.675 31.700 -0.012 0.000 1.237 260 A N 1.124 123.930 122.820 -0.023 0.000 1.882 260 A HA -0.243 4.077 4.320 0.000 0.000 0.220 260 A C 2.315 179.880 177.584 -0.031 0.000 1.253 260 A CA 2.820 54.843 52.037 -0.024 0.000 0.664 260 A CB -1.702 17.281 19.000 -0.029 0.000 0.838 260 A HN 0.089 nan 8.150 nan 0.000 0.460 261 V N -0.128 119.758 119.914 -0.046 0.000 2.231 261 V HA -0.332 3.788 4.120 0.000 0.000 0.248 261 V C 2.525 178.594 176.094 -0.041 0.000 1.054 261 V CA 2.722 64.987 62.300 -0.059 0.000 1.015 261 V CB -1.182 30.594 31.823 -0.078 0.000 0.638 261 V HN 0.673 nan 8.190 nan 0.000 0.444 262 E N 0.017 120.197 120.200 -0.033 0.000 2.070 262 E HA -0.218 4.132 4.350 0.000 0.000 0.197 262 E C 2.354 178.943 176.600 -0.017 0.000 1.004 262 E CA 1.388 57.773 56.400 -0.024 0.000 0.805 262 E CB -0.385 29.303 29.700 -0.020 0.000 0.744 262 E HN 0.475 nan 8.360 nan 0.000 0.451 263 R N 0.034 120.525 120.500 -0.015 0.000 2.105 263 R HA -0.081 4.259 4.340 0.000 0.000 0.239 263 R C 2.347 178.643 176.300 -0.007 0.000 1.135 263 R CA 1.363 57.458 56.100 -0.009 0.000 0.967 263 R CB -0.363 29.933 30.300 -0.006 0.000 0.861 263 R HN 0.271 nan 8.270 nan 0.000 0.442 264 I N 0.691 121.256 120.570 -0.009 0.000 2.277 264 I HA -0.202 3.968 4.170 0.000 0.000 0.243 264 I C 1.652 177.767 176.117 -0.003 0.000 1.094 264 I CA 0.763 62.062 61.300 -0.002 0.000 1.393 264 I CB -0.461 37.540 38.000 0.001 0.000 1.078 264 I HN 0.095 nan 8.210 nan 0.000 0.417 265 N N 1.588 120.281 118.700 -0.011 0.000 2.258 265 N HA -0.194 4.546 4.740 0.000 0.000 0.187 265 N C 1.303 176.810 175.510 -0.005 0.000 1.012 265 N CA 1.454 54.499 53.050 -0.008 0.000 0.870 265 N CB -0.504 37.973 38.487 -0.016 0.000 0.977 265 N HN 0.424 nan 8.380 nan 0.000 0.434 266 N N -0.424 118.272 118.700 -0.007 0.000 2.373 266 N HA -0.005 4.735 4.740 0.000 0.000 0.181 266 N C 0.550 176.056 175.510 -0.006 0.000 1.082 266 N CA -0.037 53.010 53.050 -0.006 0.000 0.885 266 N CB 0.179 38.662 38.487 -0.006 0.000 0.977 266 N HN 0.181 nan 8.380 nan 0.000 0.462 267 S N -0.553 115.144 115.700 -0.005 0.000 2.634 267 S HA 0.015 4.485 4.470 0.000 0.000 0.254 267 S C 1.495 176.087 174.600 -0.013 0.000 1.299 267 S CA 0.347 58.543 58.200 -0.007 0.000 0.974 267 S CB 0.413 63.611 63.200 -0.002 0.000 1.001 267 S HN 0.338 nan 8.310 nan 0.000 0.584 268 T N -2.102 112.440 114.554 -0.019 0.000 3.086 268 T HA 0.295 4.645 4.350 0.000 0.000 0.250 268 T C 0.607 175.274 174.700 -0.055 0.000 1.074 268 T CA -0.343 61.737 62.100 -0.032 0.000 0.988 268 T CB -0.863 67.987 68.868 -0.031 0.000 0.988 268 T HN 0.530 nan 8.240 nan 0.000 0.530 269 I N 2.942 123.486 120.570 -0.044 0.000 2.769 269 I HA 0.013 4.183 4.170 0.000 0.000 0.285 269 I C 1.837 177.892 176.117 -0.103 0.000 1.173 269 I CA -0.003 61.258 61.300 -0.064 0.000 1.389 269 I CB 0.544 38.542 38.000 -0.003 0.000 1.404 269 I HN 0.243 nan 8.210 nan 0.000 0.544 270 K N 5.460 125.712 120.400 -0.246 0.000 2.103 270 K HA -0.108 4.212 4.320 0.000 0.000 0.207 270 K C 0.602 177.119 176.600 -0.138 0.000 1.048 270 K CA 1.503 57.622 56.287 -0.281 0.000 0.930 270 K CB 0.257 32.395 32.500 -0.604 0.000 0.716 270 K HN 0.715 nan 8.250 nan 0.000 0.444 271 E N -0.484 119.663 120.200 -0.090 0.000 2.380 271 E HA 0.195 4.545 4.350 0.000 0.000 0.281 271 E C -2.180 174.576 176.600 0.259 0.000 0.999 271 E CA -0.704 55.792 56.400 0.159 0.000 0.800 271 E CB 1.125 31.012 29.700 0.312 0.000 1.228 271 E HN 0.048 nan 8.360 nan 0.000 0.436 272 L N 4.241 125.621 121.223 0.262 0.000 2.305 272 L HA 0.514 4.854 4.340 0.000 0.000 0.284 272 L C -1.599 175.435 176.870 0.274 0.000 1.013 272 L CA -0.542 54.464 54.840 0.276 0.000 0.819 272 L CB 1.577 43.780 42.059 0.241 0.000 1.227 272 L HN 0.339 nan 8.230 nan 0.000 0.417 273 V N 6.108 126.182 119.914 0.265 0.000 2.398 273 V HA 0.768 4.889 4.120 0.000 0.000 0.286 273 V C -0.075 176.090 176.094 0.117 0.000 1.026 273 V CA -0.291 62.083 62.300 0.123 0.000 0.868 273 V CB 1.414 33.359 31.823 0.205 0.000 0.982 273 V HN 0.709 nan 8.190 nan 0.000 0.443 274 V N 1.670 121.612 119.914 0.046 0.000 3.182 274 V HA 0.945 5.065 4.120 0.000 0.000 0.308 274 V C -0.215 175.882 176.094 0.005 0.000 1.240 274 V CA -0.334 62.007 62.300 0.068 0.000 1.063 274 V CB 2.204 34.117 31.823 0.150 0.000 1.076 274 V HN 0.882 nan 8.190 nan 0.000 0.446 275 T N -0.642 113.921 114.554 0.015 0.000 2.949 275 T HA 0.481 4.831 4.350 0.000 0.000 0.287 275 T C 0.205 174.930 174.700 0.042 0.000 1.034 275 T CA -0.090 62.012 62.100 0.004 0.000 1.018 275 T CB 1.402 70.271 68.868 0.002 0.000 1.135 275 T HN 1.205 nan 8.240 nan 0.000 0.532 276 N N 0.238 118.961 118.700 0.039 0.000 2.466 276 N HA 0.049 4.789 4.740 0.000 0.000 0.251 276 N C 1.247 176.801 175.510 0.073 0.000 1.164 276 N CA 0.064 53.146 53.050 0.053 0.000 0.888 276 N CB -0.237 38.272 38.487 0.037 0.000 1.177 276 N HN 0.662 nan 8.380 nan 0.000 0.498 277 S N -0.377 115.391 115.700 0.112 0.000 2.402 277 S HA 0.054 4.524 4.470 0.000 0.000 0.229 277 S C 0.768 175.449 174.600 0.136 0.000 1.021 277 S CA 0.173 58.480 58.200 0.179 0.000 0.974 277 S CB -0.214 63.198 63.200 0.354 0.000 0.800 277 S HN 0.345 nan 8.310 nan 0.000 0.484 278 I N 1.735 122.347 120.570 0.071 0.000 2.433 278 I HA 0.341 4.511 4.170 0.000 0.000 0.292 278 I C -0.098 176.019 176.117 0.001 0.000 1.001 278 I CA -0.944 60.350 61.300 -0.009 0.000 1.119 278 I CB 1.779 39.691 38.000 -0.147 0.000 1.289 278 I HN 0.013 nan 8.210 nan 0.000 0.438 279 K N 6.333 126.732 120.400 -0.001 0.000 2.402 279 K HA 0.109 4.430 4.320 0.000 0.000 0.285 279 K C -0.613 175.985 176.600 -0.003 0.000 1.054 279 K CA -0.429 55.862 56.287 0.007 0.000 1.001 279 K CB 0.479 32.984 32.500 0.008 0.000 0.946 279 K HN 0.398 nan 8.250 nan 0.000 0.473 280 L N 7.642 128.867 121.223 0.003 0.000 2.514 280 L HA 0.035 4.375 4.340 0.000 0.000 0.280 280 L C -1.705 175.147 176.870 -0.031 0.000 1.223 280 L CA -0.926 53.903 54.840 -0.020 0.000 0.864 280 L CB -0.034 42.020 42.059 -0.010 0.000 1.118 280 L HN 0.595 nan 8.230 nan 0.000 0.494 281 P HA 0.017 nan 4.420 nan 0.000 0.266 281 P C -0.154 177.120 177.300 -0.043 0.000 1.215 281 P CA -0.021 63.052 63.100 -0.045 0.000 0.763 281 P CB 0.453 32.117 31.700 -0.059 0.000 0.806 282 E N 2.671 122.856 120.200 -0.025 0.000 2.150 282 E HA -0.172 4.178 4.350 0.000 0.000 0.193 282 E C 1.416 178.001 176.600 -0.025 0.000 0.985 282 E CA 0.958 57.346 56.400 -0.019 0.000 0.814 282 E CB 0.096 29.792 29.700 -0.007 0.000 0.752 282 E HN 0.646 nan 8.360 nan 0.000 0.466 283 E N 1.713 121.897 120.200 -0.028 0.000 2.489 283 E HA 0.005 4.355 4.350 0.000 0.000 0.193 283 E C -0.157 176.421 176.600 -0.037 0.000 1.057 283 E CA 0.343 56.726 56.400 -0.027 0.000 0.866 283 E CB 0.121 29.808 29.700 -0.021 0.000 0.916 283 E HN 0.052 nan 8.360 nan 0.000 0.500 284 K N 1.155 121.523 120.400 -0.054 0.000 2.565 284 K HA 0.274 4.594 4.320 0.000 0.000 0.251 284 K C -1.319 175.219 176.600 -0.103 0.000 0.956 284 K CA -0.855 55.393 56.287 -0.066 0.000 0.809 284 K CB 1.769 34.231 32.500 -0.063 0.000 1.267 284 K HN -0.078 nan 8.250 nan 0.000 0.438 285 K N 2.288 122.628 120.400 -0.101 0.000 2.244 285 K HA 0.468 4.789 4.320 0.000 0.000 0.260 285 K C -0.438 176.065 176.600 -0.161 0.000 0.951 285 K CA -0.537 55.659 56.287 -0.151 0.000 0.826 285 K CB 0.901 33.347 32.500 -0.090 0.000 1.108 285 K HN 0.399 nan 8.250 nan 0.000 0.433 286 I N 2.660 123.053 120.570 -0.295 0.000 2.836 286 I HA -0.032 4.138 4.170 0.000 0.000 0.285 286 I C 1.276 177.352 176.117 -0.068 0.000 1.174 286 I CA -0.033 61.136 61.300 -0.219 0.000 1.405 286 I CB 0.599 38.363 38.000 -0.394 0.000 1.385 286 I HN 0.741 nan 8.210 nan 0.000 0.594 287 E N 3.648 123.856 120.200 0.012 0.000 2.034 287 E HA 0.039 4.389 4.350 0.000 0.000 0.192 287 E C 0.293 176.974 176.600 0.134 0.000 0.963 287 E CA 0.459 56.895 56.400 0.061 0.000 0.831 287 E CB 0.052 29.773 29.700 0.036 0.000 0.801 287 E HN 0.427 nan 8.360 nan 0.000 0.463 288 R N 0.928 121.502 120.500 0.124 0.000 2.272 288 R HA 0.253 4.593 4.340 0.000 0.000 0.334 288 R C -0.645 175.806 176.300 0.251 0.000 1.117 288 R CA 0.041 56.227 56.100 0.144 0.000 0.966 288 R CB -0.362 29.991 30.300 0.089 0.000 1.049 288 R HN 0.095 nan 8.270 nan 0.000 0.477 289 F N 0.677 120.651 119.950 0.040 0.000 2.678 289 F HA 0.600 5.127 4.527 0.000 0.000 0.308 289 F C -1.737 174.069 175.800 0.009 0.000 1.118 289 F CA -1.173 56.848 58.000 0.035 0.000 0.959 289 F CB 1.736 40.746 39.000 0.017 0.000 1.305 289 F HN 0.084 nan 8.300 nan 0.000 0.443 290 K N 3.581 123.485 120.400 -0.826 0.000 2.535 290 K HA 0.353 4.673 4.320 0.000 0.000 0.250 290 K C -1.938 174.136 176.600 -0.877 0.000 0.948 290 K CA -0.449 55.288 56.287 -0.917 0.000 0.796 290 K CB 1.926 34.097 32.500 -0.549 0.000 1.216 290 K HN 0.853 nan 8.250 nan 0.000 0.432 291 Q N 5.750 125.057 119.800 -0.821 0.000 2.333 291 Q HA 0.474 4.814 4.340 0.000 0.000 0.265 291 Q C -1.121 174.704 176.000 -0.291 0.000 0.989 291 Q CA -0.711 54.866 55.803 -0.376 0.000 0.842 291 Q CB 0.911 29.573 28.738 -0.127 0.000 1.262 291 Q HN 0.638 nan 8.270 nan 0.000 0.451 292 L N 2.006 123.087 121.223 -0.236 0.000 2.343 292 L HA 0.517 4.857 4.340 0.000 0.000 0.275 292 L C 0.211 177.024 176.870 -0.096 0.000 1.056 292 L CA -0.847 53.876 54.840 -0.195 0.000 0.804 292 L CB 1.715 43.651 42.059 -0.205 0.000 1.203 292 L HN 0.564 nan 8.230 nan 0.000 0.440 293 S N 0.350 116.006 115.700 -0.072 0.000 2.585 293 S HA 0.377 4.847 4.470 0.000 0.000 0.277 293 S C 0.531 175.124 174.600 -0.012 0.000 1.241 293 S CA -0.753 57.429 58.200 -0.031 0.000 1.041 293 S CB 1.540 64.724 63.200 -0.027 0.000 0.987 293 S HN 0.470 nan 8.310 nan 0.000 0.512 294 V N 2.882 122.805 119.914 0.014 0.000 3.578 294 V HA 0.428 4.549 4.120 0.000 0.000 0.290 294 V C 1.724 177.839 176.094 0.036 0.000 1.376 294 V CA 0.632 62.952 62.300 0.032 0.000 1.083 294 V CB -0.469 31.390 31.823 0.060 0.000 0.911 294 V HN 0.816 nan 8.190 nan 0.000 0.433 295 G N 1.771 110.585 108.800 0.023 0.000 2.459 295 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 295 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 295 G C -0.078 174.830 174.900 0.013 0.000 1.183 295 G CA 1.469 46.581 45.100 0.019 0.000 0.776 295 G HN 0.581 nan 8.290 nan 0.000 0.552 296 P HA -0.113 nan 4.420 nan 0.000 0.216 296 P C 1.994 179.300 177.300 0.010 0.000 1.154 296 P CA 0.688 63.790 63.100 0.002 0.000 0.865 296 P CB -0.068 31.631 31.700 -0.001 0.000 0.789 297 L N -0.990 120.247 121.223 0.022 0.000 2.005 297 L HA -0.128 4.212 4.340 0.000 0.000 0.207 297 L C 2.190 179.086 176.870 0.043 0.000 1.072 297 L CA 1.840 56.702 54.840 0.035 0.000 0.744 297 L CB -1.414 40.676 42.059 0.053 0.000 0.895 297 L HN -0.115 nan 8.230 nan 0.000 0.433 298 L N -0.673 120.580 121.223 0.050 0.000 2.056 298 L HA -0.152 4.188 4.340 0.000 0.000 0.207 298 L C 2.688 179.569 176.870 0.018 0.000 1.078 298 L CA 1.083 55.955 54.840 0.053 0.000 0.749 298 L CB -1.050 41.048 42.059 0.066 0.000 0.901 298 L HN 0.376 nan 8.230 nan 0.000 0.433 299 A N 0.193 123.014 122.820 0.002 0.000 1.892 299 A HA -0.286 4.035 4.320 0.000 0.000 0.218 299 A C 2.212 179.775 177.584 -0.035 0.000 1.188 299 A CA 2.129 54.149 52.037 -0.028 0.000 0.631 299 A CB -0.528 18.457 19.000 -0.024 0.000 0.822 299 A HN 0.387 nan 8.150 nan 0.000 0.447 300 E N 0.195 120.388 120.200 -0.013 0.000 2.110 300 E HA -0.054 4.296 4.350 0.000 0.000 0.193 300 E C 1.972 178.568 176.600 -0.006 0.000 0.988 300 E CA 1.532 57.926 56.400 -0.010 0.000 0.804 300 E CB -0.495 29.208 29.700 0.004 0.000 0.745 300 E HN 0.482 nan 8.360 nan 0.000 0.458 301 A N 0.768 123.594 122.820 0.010 0.000 1.930 301 A HA -0.098 4.222 4.320 0.000 0.000 0.217 301 A C 2.142 179.730 177.584 0.007 0.000 1.175 301 A CA 1.238 53.294 52.037 0.031 0.000 0.627 301 A CB -0.519 18.524 19.000 0.072 0.000 0.815 301 A HN 0.296 nan 8.150 nan 0.000 0.443 302 I N 0.408 120.942 120.570 -0.060 0.000 2.069 302 I HA -0.298 3.872 4.170 0.000 0.000 0.237 302 I C 2.513 178.525 176.117 -0.175 0.000 1.053 302 I CA 1.672 62.836 61.300 -0.228 0.000 1.311 302 I CB -1.373 36.412 38.000 -0.358 0.000 1.030 302 I HN 0.321 nan 8.210 nan 0.000 0.398 303 I N 0.603 121.104 120.570 -0.115 0.000 2.087 303 I HA -0.349 3.821 4.170 0.000 0.000 0.240 303 I C 2.802 178.933 176.117 0.022 0.000 1.054 303 I CA 1.633 62.914 61.300 -0.031 0.000 1.311 303 I CB -0.654 37.327 38.000 -0.031 0.000 1.024 303 I HN 0.267 nan 8.210 nan 0.000 0.402 304 R N 0.235 120.740 120.500 0.007 0.000 2.170 304 R HA -0.128 4.212 4.340 0.000 0.000 0.242 304 R C 2.180 178.505 176.300 0.043 0.000 1.145 304 R CA 1.150 57.258 56.100 0.015 0.000 0.984 304 R CB -0.447 29.860 30.300 0.011 0.000 0.869 304 R HN 0.326 nan 8.270 nan 0.000 0.455 305 V N -0.478 119.482 119.914 0.077 0.000 2.500 305 V HA -0.152 3.968 4.120 0.000 0.000 0.243 305 V C 2.047 178.241 176.094 0.166 0.000 1.039 305 V CA 1.578 63.956 62.300 0.129 0.000 1.053 305 V CB -0.394 31.545 31.823 0.193 0.000 0.695 305 V HN 0.301 nan 8.190 nan 0.000 0.463 306 H N 0.791 119.910 119.070 0.082 0.000 2.389 306 H HA -0.099 4.457 4.556 0.000 0.000 0.299 306 H C 2.055 177.421 175.328 0.063 0.000 1.081 306 H CA 2.085 58.201 56.048 0.113 0.000 1.345 306 H CB 0.214 29.990 29.762 0.023 0.000 1.393 306 H HN 0.462 nan 8.280 nan 0.000 0.520 307 E N -0.116 120.049 120.200 -0.058 0.000 2.474 307 E HA 0.061 4.411 4.350 0.000 0.000 0.195 307 E C -0.462 176.097 176.600 -0.068 0.000 1.039 307 E CA 0.075 56.407 56.400 -0.114 0.000 0.881 307 E CB 0.484 30.157 29.700 -0.045 0.000 0.970 307 E HN 0.441 nan 8.360 nan 0.000 0.486 308 Q N 0.649 120.432 119.800 -0.028 0.000 2.440 308 Q HA -0.208 4.132 4.340 0.000 0.000 0.325 308 Q C -0.926 175.065 176.000 -0.015 0.000 1.454 308 Q CA 0.388 56.184 55.803 -0.012 0.000 0.828 308 Q CB -1.630 27.094 28.738 -0.023 0.000 1.104 308 Q HN 0.306 nan 8.270 nan 0.000 0.358 309 Q N -0.134 119.660 119.800 -0.010 0.000 2.399 309 Q HA 0.574 4.914 4.340 0.000 0.000 0.276 309 Q C -0.310 175.687 176.000 -0.004 0.000 1.098 309 Q CA -0.830 54.958 55.803 -0.025 0.000 0.827 309 Q CB 2.009 30.718 28.738 -0.048 0.000 1.386 309 Q HN 0.238 nan 8.270 nan 0.000 0.443 310 S N 0.401 116.099 115.700 -0.004 0.000 2.629 310 S HA -0.001 4.469 4.470 0.000 0.000 0.302 310 S C 0.733 175.362 174.600 0.047 0.000 1.244 310 S CA -0.254 57.969 58.200 0.037 0.000 1.098 310 S CB 0.112 63.349 63.200 0.063 0.000 0.858 310 S HN 0.490 nan 8.310 nan 0.000 0.502 311 V N 5.333 125.276 119.914 0.048 0.000 2.878 311 V HA -0.056 4.064 4.120 0.000 0.000 0.250 311 V C 2.430 178.464 176.094 -0.101 0.000 1.075 311 V CA 1.379 63.690 62.300 0.018 0.000 1.096 311 V CB -0.650 31.224 31.823 0.086 0.000 0.724 311 V HN 1.000 nan 8.190 nan 0.000 0.467 312 S N 0.128 115.846 115.700 0.029 0.000 2.440 312 S HA -0.305 4.165 4.470 0.000 0.000 0.238 312 S C 1.917 176.324 174.600 -0.321 0.000 1.010 312 S CA 1.536 59.771 58.200 0.059 0.000 0.972 312 S CB -0.917 62.411 63.200 0.212 0.000 0.774 312 S HN 0.659 nan 8.310 nan 0.000 0.501 313 Y N 1.868 121.999 120.300 -0.281 0.000 2.446 313 Y HA 0.049 4.599 4.550 0.000 0.000 0.287 313 Y C 0.693 176.351 175.900 -0.402 0.000 1.159 313 Y CA 0.692 58.640 58.100 -0.254 0.000 1.297 313 Y CB -0.255 38.110 38.460 -0.159 0.000 0.974 313 Y HN 0.221 nan 8.280 nan 0.000 0.557 314 L N 1.344 122.048 121.223 -0.865 0.000 2.998 314 L HA 0.244 4.584 4.340 0.000 0.000 0.234 314 L C -1.118 175.192 176.870 -0.934 0.000 1.350 314 L CA 0.097 54.441 54.840 -0.827 0.000 1.202 314 L CB -1.591 40.148 42.059 -0.534 0.000 1.583 314 L HN 0.032 nan 8.230 nan 0.000 0.456 315 F N 0.000 119.844 119.950 -0.176 0.000 2.286 315 F HA 0.000 4.527 4.527 0.000 0.000 0.279 315 F CA 0.000 57.929 58.000 -0.119 0.000 1.383 315 F CB 0.000 38.947 39.000 -0.089 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574