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 2btu_1_A DATA FIRST_RESID 13 DATA SEQUENCE EAGYEAVSRM KKHVQTTMRK EVLGGXXXFG GMFDLSKFAL EEPVLVSGTD DATA SEQUENCE GVGTKLMLAF MADKHDTIGI DAVAMCVNDI VVQGAEPLFF LDYIACGKAE DATA SEQUENCE PSKIENIVKG ISEGCRQAGC ALIGGETAEM PGMYSTEEYD LAGFTVGIVD DATA SEQUENCE KKKIVTGEKI EAGHVLIGLA SSGIHSNGYS LVRKVLLEDG ELXXXXIYGR DATA SEQUENCE LELPLGEELL KPTKIYVKPI LELLKNHEVY GMAHITGGGF IENIPRMLPE DATA SEQUENCE GIGAEIELGS WKIQPIFSLL QEVGKLEEKE MFNIFNMGIG MVVAVKEEDA DATA SEQUENCE KDIVRLLEEQ GETARIIGRT VQGAGVTFN 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.596 176.600 -0.006 0.000 1.382 13 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 13 E CB 0.000 nan 29.700 nan 0.000 0.812 14 A N 1.071 123.887 122.820 -0.006 0.000 2.072 14 A HA 0.456 4.773 4.320 -0.005 0.000 0.216 14 A C 2.467 180.047 177.584 -0.007 0.000 1.156 14 A CA 2.028 54.061 52.037 -0.006 0.000 0.701 14 A CB -0.525 18.472 19.000 -0.005 0.000 0.816 14 A HN 1.171 nan 8.150 nan 0.000 0.458 15 G N -2.483 106.312 108.800 -0.008 0.000 2.744 15 G HA2 0.130 4.087 3.960 -0.005 0.000 0.211 15 G HA3 0.130 4.087 3.960 -0.005 0.000 0.211 15 G C 1.098 175.992 174.900 -0.009 0.000 1.143 15 G CA 1.362 46.457 45.100 -0.008 0.000 0.788 15 G HN 0.729 nan 8.290 nan 0.000 0.534 16 Y N -0.105 120.190 120.300 -0.009 0.000 2.479 16 Y HA 0.163 4.710 4.550 -0.005 0.000 0.283 16 Y C 2.580 178.475 175.900 -0.008 0.000 1.109 16 Y CA 1.054 59.149 58.100 -0.009 0.000 1.239 16 Y CB -0.403 38.052 38.460 -0.009 0.000 1.108 16 Y HN 0.406 nan 8.280 nan 0.000 0.548 17 E N 0.543 120.739 120.200 -0.008 0.000 2.153 17 E HA -0.072 4.275 4.350 -0.005 0.000 0.194 17 E C 2.496 179.090 176.600 -0.011 0.000 0.988 17 E CA 0.981 57.376 56.400 -0.009 0.000 0.811 17 E CB -0.856 28.840 29.700 -0.008 0.000 0.746 17 E HN 0.916 nan 8.360 nan 0.000 0.466 18 A N 0.808 123.622 122.820 -0.010 0.000 1.903 18 A HA 0.301 4.617 4.320 -0.005 0.000 0.213 18 A C 2.653 180.231 177.584 -0.010 0.000 1.185 18 A CA 1.160 53.191 52.037 -0.010 0.000 0.628 18 A CB -0.804 18.192 19.000 -0.007 0.000 0.830 18 A HN 0.525 nan 8.150 nan 0.000 0.446 19 V N 0.032 119.942 119.914 -0.007 0.000 2.913 19 V HA -0.086 4.031 4.120 -0.005 0.000 0.260 19 V C 2.466 178.557 176.094 -0.004 0.000 1.098 19 V CA 2.631 64.930 62.300 -0.002 0.000 1.121 19 V CB -0.757 31.063 31.823 -0.006 0.000 0.714 19 V HN 0.615 nan 8.190 nan 0.000 0.487 20 S N -1.282 114.412 115.700 -0.010 0.000 2.524 20 S HA -0.057 4.410 4.470 -0.005 0.000 0.216 20 S C 2.201 176.786 174.600 -0.026 0.000 0.987 20 S CA 1.200 59.393 58.200 -0.012 0.000 0.909 20 S CB 0.071 63.267 63.200 -0.008 0.000 0.781 20 S HN 0.561 nan 8.310 nan 0.000 0.521 21 R N 0.546 121.028 120.500 -0.031 0.000 2.075 21 R HA 0.331 4.668 4.340 -0.005 0.000 0.226 21 R C 2.263 178.513 176.300 -0.084 0.000 1.114 21 R CA 1.286 57.358 56.100 -0.046 0.000 0.972 21 R CB -0.969 29.311 30.300 -0.034 0.000 0.869 21 R HN 0.589 nan 8.270 nan 0.000 0.437 22 M N 0.591 120.147 119.600 -0.073 0.000 2.619 22 M HA 0.100 4.577 4.480 -0.005 0.000 0.251 22 M C 1.162 177.284 176.300 -0.297 0.000 1.106 22 M CA 0.917 56.143 55.300 -0.125 0.000 1.086 22 M CB -0.201 32.399 32.600 0.001 0.000 1.465 22 M HN -0.041 nan 8.290 nan 0.000 0.506 23 K N 1.173 121.476 120.400 -0.162 0.000 2.616 23 K HA -0.072 4.245 4.320 -0.005 0.000 0.192 23 K C 1.488 177.971 176.600 -0.195 0.000 1.031 23 K CA 0.397 56.623 56.287 -0.103 0.000 1.004 23 K CB -0.557 31.935 32.500 -0.013 0.000 0.810 23 K HN 0.375 nan 8.250 nan 0.000 0.497 24 K N 0.626 120.820 120.400 -0.343 0.000 2.640 24 K HA -0.152 4.165 4.320 -0.005 0.000 0.193 24 K C 0.256 176.690 176.600 -0.276 0.000 1.036 24 K CA 1.024 57.145 56.287 -0.278 0.000 0.962 24 K CB -0.215 32.134 32.500 -0.251 0.000 0.791 24 K HN 0.268 nan 8.250 nan 0.000 0.491 25 H N 0.627 119.704 119.070 0.012 0.000 2.547 25 H HA -0.034 4.519 4.556 -0.005 0.000 0.272 25 H C 2.150 177.490 175.328 0.021 0.000 0.989 25 H CA 1.215 57.270 56.048 0.012 0.000 1.214 25 H CB 0.034 29.801 29.762 0.008 0.000 1.389 25 H HN 0.303 nan 8.280 nan 0.000 0.577 26 V N -0.755 119.209 119.914 0.083 0.000 2.535 26 V HA -0.095 4.022 4.120 -0.005 0.000 0.246 26 V C 2.531 178.660 176.094 0.057 0.000 1.045 26 V CA 1.695 64.044 62.300 0.081 0.000 1.058 26 V CB -0.985 30.884 31.823 0.078 0.000 0.689 26 V HN 0.378 nan 8.190 nan 0.000 0.461 27 Q N 1.643 121.457 119.800 0.024 0.000 2.173 27 Q HA -0.284 4.052 4.340 -0.005 0.000 0.208 27 Q C 2.306 178.324 176.000 0.029 0.000 0.989 27 Q CA 3.139 58.952 55.803 0.017 0.000 0.872 27 Q CB -2.202 26.531 28.738 -0.009 0.000 0.909 27 Q HN 1.046 nan 8.270 nan 0.000 0.420 28 T N -2.654 111.923 114.554 0.038 0.000 3.228 28 T HA -0.005 4.342 4.350 -0.005 0.000 0.261 28 T C 1.466 176.195 174.700 0.047 0.000 1.171 28 T CA 1.637 63.763 62.100 0.043 0.000 1.056 28 T CB -0.457 68.445 68.868 0.056 0.000 0.938 28 T HN 0.780 nan 8.240 nan 0.000 0.539 29 T N -2.508 112.082 114.554 0.058 0.000 2.958 29 T HA 0.409 4.756 4.350 -0.005 0.000 0.256 29 T C 0.644 175.397 174.700 0.089 0.000 0.983 29 T CA -0.631 61.510 62.100 0.069 0.000 0.924 29 T CB -0.066 68.850 68.868 0.080 0.000 1.136 29 T HN 0.089 nan 8.240 nan 0.000 0.506 30 M N 3.373 123.021 119.600 0.080 0.000 2.252 30 M HA 0.366 4.843 4.480 -0.005 0.000 0.333 30 M C 0.470 176.814 176.300 0.073 0.000 1.111 30 M CA 0.051 55.400 55.300 0.083 0.000 1.140 30 M CB 0.037 32.666 32.600 0.049 0.000 1.538 30 M HN 0.400 nan 8.290 nan 0.000 0.448 31 R N 1.477 122.021 120.500 0.073 0.000 2.744 31 R HA 0.422 4.759 4.340 -0.005 0.000 0.279 31 R C 0.676 176.943 176.300 -0.055 0.000 0.977 31 R CA -0.976 55.145 56.100 0.035 0.000 0.906 31 R CB 1.070 31.435 30.300 0.107 0.000 1.197 31 R HN 0.660 nan 8.270 nan 0.000 0.463 32 K N 1.341 121.697 120.400 -0.073 0.000 2.144 32 K HA -0.273 4.044 4.320 -0.005 0.000 0.209 32 K C 0.950 177.447 176.600 -0.172 0.000 1.047 32 K CA 2.290 58.515 56.287 -0.103 0.000 0.927 32 K CB -0.199 32.242 32.500 -0.098 0.000 0.716 32 K HN 0.702 nan 8.250 nan 0.000 0.454 33 E N 1.387 121.417 120.200 -0.283 0.000 2.204 33 E HA -0.080 4.267 4.350 -0.005 0.000 0.195 33 E C 0.462 176.691 176.600 -0.618 0.000 0.990 33 E CA 0.825 56.912 56.400 -0.521 0.000 0.821 33 E CB -0.390 28.793 29.700 -0.861 0.000 0.750 33 E HN 0.184 nan 8.360 nan 0.000 0.477 34 V N 2.404 122.070 119.914 -0.414 0.000 2.479 34 V HA 0.061 4.178 4.120 -0.005 0.000 0.281 34 V C 0.128 176.147 176.094 -0.126 0.000 1.031 34 V CA -0.099 62.074 62.300 -0.212 0.000 1.038 34 V CB 0.436 32.249 31.823 -0.016 0.000 0.981 34 V HN 0.086 nan 8.190 nan 0.000 0.478 35 L N 5.123 126.289 121.223 -0.095 0.000 2.265 35 L HA 0.662 4.999 4.340 -0.005 0.000 0.289 35 L C 1.115 177.966 176.870 -0.032 0.000 1.033 35 L CA 0.399 55.202 54.840 -0.062 0.000 0.814 35 L CB 0.899 42.925 42.059 -0.054 0.000 1.203 35 L HN 0.935 nan 8.230 nan 0.000 0.423 36 G N 2.996 111.780 108.800 -0.027 0.000 2.956 36 G HA2 0.203 4.160 3.960 -0.005 0.000 0.258 36 G HA3 0.203 4.160 3.960 -0.005 0.000 0.258 36 G C 0.222 175.117 174.900 -0.009 0.000 0.437 36 G CA 0.313 45.403 45.100 -0.016 0.000 1.163 36 G HN 1.129 nan 8.290 nan 0.000 0.231 42 G N 0.651 109.453 108.800 0.004 0.000 2.667 42 G HA2 0.570 4.527 3.960 -0.005 0.000 0.244 42 G HA3 0.570 4.527 3.960 -0.005 0.000 0.244 42 G C 0.224 175.116 174.900 -0.014 0.000 3.242 42 G CA 0.421 45.521 45.100 0.000 0.000 0.634 42 G HN 1.940 nan 8.290 nan 0.000 0.410 43 G N 0.561 109.353 108.800 -0.012 0.000 2.971 43 G HA2 0.305 4.262 3.960 -0.005 0.000 0.227 43 G HA3 0.305 4.262 3.960 -0.005 0.000 0.227 43 G C 0.207 175.068 174.900 -0.065 0.000 1.214 43 G CA 0.346 45.430 45.100 -0.027 0.000 0.854 43 G HN 0.769 nan 8.290 nan 0.000 0.566 44 M N 0.145 119.718 119.600 -0.046 0.000 2.446 44 M HA 0.473 4.950 4.480 -0.005 0.000 0.294 44 M C -1.399 174.904 176.300 0.006 0.000 1.158 44 M CA -0.457 54.819 55.300 -0.040 0.000 0.899 44 M CB 2.923 35.510 32.600 -0.022 0.000 1.687 44 M HN 0.466 nan 8.290 nan 0.000 0.455 45 F N 1.951 121.814 119.950 -0.145 0.000 2.499 45 F HA 0.375 4.898 4.527 -0.005 0.000 0.333 45 F C -0.507 175.305 175.800 0.020 0.000 1.138 45 F CA -0.628 57.331 58.000 -0.067 0.000 0.945 45 F CB 0.911 39.829 39.000 -0.136 0.000 1.181 45 F HN 0.414 nan 8.300 nan 0.000 0.435 46 D N 5.468 125.782 120.400 -0.144 0.000 2.312 46 D HA 0.220 4.857 4.640 -0.005 0.000 0.252 46 D C 0.285 176.700 176.300 0.193 0.000 1.150 46 D CA 0.256 54.259 54.000 0.005 0.000 0.870 46 D CB 1.232 41.989 40.800 -0.073 0.000 1.153 46 D HN 0.682 nan 8.370 nan 0.000 0.457 47 L N 2.530 123.907 121.223 0.256 0.000 2.910 47 L HA 0.101 4.438 4.340 -0.005 0.000 0.252 47 L C 1.649 178.682 176.870 0.272 0.000 1.195 47 L CA -0.061 55.004 54.840 0.376 0.000 1.003 47 L CB 0.305 42.512 42.059 0.247 0.000 1.328 47 L HN 0.226 nan 8.230 nan 0.000 0.540 48 S N -0.487 115.307 115.700 0.156 0.000 2.522 48 S HA -0.053 4.414 4.470 -0.005 0.000 0.227 48 S C 0.991 175.631 174.600 0.067 0.000 0.986 48 S CA 0.492 58.746 58.200 0.089 0.000 0.929 48 S CB -0.083 63.141 63.200 0.041 0.000 0.769 48 S HN 0.291 nan 8.310 nan 0.000 0.529 49 K N 0.240 120.672 120.400 0.053 0.000 3.239 49 K HA 0.406 4.723 4.320 -0.005 0.000 0.204 49 K C -0.311 176.241 176.600 -0.080 0.000 1.126 49 K CA -0.376 55.895 56.287 -0.027 0.000 0.948 49 K CB -0.862 31.577 32.500 -0.102 0.000 0.818 49 K HN 0.399 nan 8.250 nan 0.000 0.480 50 F N 1.019 120.992 119.950 0.039 0.000 2.746 50 F HA 0.348 4.871 4.527 -0.006 0.000 0.297 50 F C 1.409 177.230 175.800 0.036 0.000 1.113 50 F CA 0.326 58.357 58.000 0.051 0.000 1.367 50 F CB 0.495 39.541 39.000 0.077 0.000 1.111 50 F HN 0.420 nan 8.300 nan 0.000 0.590 51 A N 0.868 123.789 122.820 0.168 0.000 2.640 51 A HA -0.228 4.089 4.320 -0.005 0.000 0.300 51 A C -0.501 177.154 177.584 0.118 0.000 1.499 51 A CA 0.405 52.505 52.037 0.105 0.000 0.759 51 A CB -2.507 16.526 19.000 0.056 0.000 1.048 51 A HN 0.233 nan 8.150 nan 0.000 0.450 52 L N -0.068 121.237 121.223 0.137 0.000 2.331 52 L HA 0.543 4.880 4.340 -0.005 0.000 0.275 52 L C 1.617 178.522 176.870 0.059 0.000 1.022 52 L CA 0.459 55.354 54.840 0.092 0.000 0.812 52 L CB 1.405 43.513 42.059 0.081 0.000 1.257 52 L HN 0.528 nan 8.230 nan 0.000 0.435 53 E N 0.778 121.002 120.200 0.039 0.000 2.389 53 E HA 0.064 4.411 4.350 -0.005 0.000 0.199 53 E C -0.475 176.137 176.600 0.020 0.000 0.978 53 E CA 0.449 56.866 56.400 0.029 0.000 0.912 53 E CB 0.588 30.302 29.700 0.023 0.000 0.907 53 E HN 0.621 nan 8.360 nan 0.000 0.494 54 E N 2.388 122.597 120.200 0.015 0.000 3.898 54 E HA 0.271 4.618 4.350 -0.005 0.000 0.219 54 E C -2.533 174.066 176.600 -0.001 0.000 1.207 54 E CA -1.829 54.575 56.400 0.007 0.000 1.240 54 E CB 1.433 31.134 29.700 0.003 0.000 1.239 54 E HN 0.199 nan 8.360 nan 0.000 0.422 55 P HA 0.048 nan 4.420 nan 0.000 0.268 55 P C -0.139 177.143 177.300 -0.031 0.000 1.205 55 P CA -0.011 63.077 63.100 -0.020 0.000 0.771 55 P CB 1.169 32.859 31.700 -0.017 0.000 0.858 56 V N 4.003 123.886 119.914 -0.051 0.000 2.841 56 V HA 0.326 4.443 4.120 -0.005 0.000 0.310 56 V C 0.099 176.148 176.094 -0.076 0.000 1.090 56 V CA -0.758 61.513 62.300 -0.050 0.000 0.930 56 V CB 2.193 33.992 31.823 -0.040 0.000 1.014 56 V HN 0.344 nan 8.190 nan 0.000 0.425 57 L N 4.281 125.464 121.223 -0.066 0.000 2.264 57 L HA 0.597 4.934 4.340 -0.005 0.000 0.289 57 L C -0.704 176.117 176.870 -0.082 0.000 1.044 57 L CA -0.647 54.141 54.840 -0.086 0.000 0.807 57 L CB 1.664 43.689 42.059 -0.057 0.000 1.192 57 L HN 0.369 nan 8.230 nan 0.000 0.425 58 V N 2.732 122.576 119.914 -0.117 0.000 2.334 58 V HA 0.440 4.557 4.120 -0.005 0.000 0.281 58 V C 0.166 176.159 176.094 -0.169 0.000 1.016 58 V CA -0.323 61.909 62.300 -0.113 0.000 0.832 58 V CB 1.367 33.127 31.823 -0.104 0.000 0.999 58 V HN 0.922 nan 8.190 nan 0.000 0.439 59 S N 3.258 118.875 115.700 -0.138 0.000 2.751 59 S HA 1.033 5.500 4.470 -0.005 0.000 0.310 59 S C -0.160 174.364 174.600 -0.127 0.000 1.128 59 S CA -0.388 57.681 58.200 -0.218 0.000 0.931 59 S CB 2.445 65.556 63.200 -0.149 0.000 1.177 59 S HN 1.346 nan 8.310 nan 0.000 0.530 60 G N -0.665 108.043 108.800 -0.153 0.000 2.596 60 G HA2 0.483 4.440 3.960 -0.005 0.000 0.296 60 G HA3 0.483 4.440 3.960 -0.005 0.000 0.296 60 G C -1.409 173.515 174.900 0.039 0.000 1.513 60 G CA -0.281 44.809 45.100 -0.018 0.000 0.851 60 G HN 0.847 nan 8.290 nan 0.000 0.548 61 T N 0.134 114.758 114.554 0.118 0.000 2.876 61 T HA 0.694 5.041 4.350 -0.005 0.000 0.289 61 T C -1.808 172.951 174.700 0.098 0.000 1.014 61 T CA -0.536 61.643 62.100 0.132 0.000 0.986 61 T CB 2.060 71.030 68.868 0.171 0.000 1.021 61 T HN 0.497 nan 8.240 nan 0.000 0.458 62 D N 1.355 121.821 120.400 0.110 0.000 2.753 62 D HA 0.527 5.164 4.640 -0.005 0.000 0.224 62 D C -0.510 175.870 176.300 0.133 0.000 1.213 62 D CA -0.205 53.864 54.000 0.114 0.000 0.833 62 D CB 2.193 43.065 40.800 0.120 0.000 1.607 62 D HN 0.783 nan 8.370 nan 0.000 0.463 63 G N 1.190 110.062 108.800 0.119 0.000 2.335 63 G HA2 0.436 4.393 3.960 -0.005 0.000 0.316 63 G HA3 0.436 4.393 3.960 -0.005 0.000 0.316 63 G C 1.316 176.277 174.900 0.102 0.000 1.129 63 G CA -0.459 44.716 45.100 0.125 0.000 0.899 63 G HN 0.339 nan 8.290 nan 0.000 0.448 64 V N 3.157 123.130 119.914 0.098 0.000 2.223 64 V HA 0.005 4.121 4.120 -0.005 0.000 0.253 64 V C 2.244 178.350 176.094 0.020 0.000 1.061 64 V CA 2.783 65.116 62.300 0.056 0.000 1.035 64 V CB -1.595 30.253 31.823 0.042 0.000 0.653 64 V HN 1.852 nan 8.190 nan 0.000 0.454 65 G N -1.935 106.870 108.800 0.008 0.000 2.384 65 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.200 65 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.200 65 G C 0.298 175.157 174.900 -0.068 0.000 1.205 65 G CA 0.140 45.236 45.100 -0.006 0.000 1.116 65 G HN 0.249 nan 8.290 nan 0.000 0.547 66 T N 0.757 115.278 114.554 -0.055 0.000 3.051 66 T HA 0.018 4.365 4.350 -0.005 0.000 0.269 66 T C 2.073 176.640 174.700 -0.222 0.000 1.127 66 T CA 1.758 63.810 62.100 -0.079 0.000 1.107 66 T CB -0.131 68.757 68.868 0.033 0.000 0.898 66 T HN 0.525 nan 8.240 nan 0.000 0.517 67 K N 0.991 121.158 120.400 -0.388 0.000 2.148 67 K HA 0.067 4.384 4.320 -0.005 0.000 0.204 67 K C 2.116 178.415 176.600 -0.502 0.000 1.050 67 K CA 0.663 56.521 56.287 -0.715 0.000 0.942 67 K CB -0.235 31.743 32.500 -0.869 0.000 0.724 67 K HN 0.312 nan 8.250 nan 0.000 0.446 68 L N 0.771 121.731 121.223 -0.438 0.000 2.081 68 L HA -0.247 4.090 4.340 -0.005 0.000 0.212 68 L C 2.505 178.628 176.870 -1.246 0.000 1.080 68 L CA 1.182 55.664 54.840 -0.596 0.000 0.754 68 L CB -0.269 41.521 42.059 -0.448 0.000 0.893 68 L HN 0.375 nan 8.230 nan 0.000 0.433 69 M N -1.002 117.992 119.600 -1.012 0.000 2.202 69 M HA -0.248 4.229 4.480 -0.005 0.000 0.262 69 M C 2.142 178.080 176.300 -0.603 0.000 1.063 69 M CA 1.678 56.395 55.300 -0.971 0.000 1.097 69 M CB -0.544 31.840 32.600 -0.360 0.000 1.382 69 M HN 0.303 nan 8.290 nan 0.000 0.413 70 L N -0.586 120.392 121.223 -0.407 0.000 2.478 70 L HA -0.009 4.328 4.340 -0.005 0.000 0.223 70 L C 2.425 179.178 176.870 -0.195 0.000 1.140 70 L CA 0.150 54.864 54.840 -0.210 0.000 0.842 70 L CB -0.387 41.601 42.059 -0.119 0.000 0.953 70 L HN 0.201 nan 8.230 nan 0.000 0.452 71 A N -0.825 121.819 122.820 -0.293 0.000 2.132 71 A HA 0.048 4.364 4.320 -0.005 0.000 0.213 71 A C 1.933 179.543 177.584 0.043 0.000 1.154 71 A CA 0.333 52.280 52.037 -0.149 0.000 0.753 71 A CB -0.421 18.537 19.000 -0.070 0.000 0.826 71 A HN 0.370 nan 8.150 nan 0.000 0.469 72 F N -0.030 119.941 119.950 0.035 0.000 2.234 72 F HA -0.156 4.368 4.527 -0.005 0.000 0.296 72 F C 2.620 178.460 175.800 0.066 0.000 1.089 72 F CA 0.615 58.695 58.000 0.134 0.000 1.343 72 F CB -0.427 38.633 39.000 0.100 0.000 1.040 72 F HN 0.133 nan 8.300 nan 0.000 0.498 73 M N 0.866 120.567 119.600 0.169 0.000 2.067 73 M HA -0.121 4.355 4.480 -0.005 0.000 0.260 73 M C 2.466 178.799 176.300 0.055 0.000 1.069 73 M CA 1.882 57.237 55.300 0.092 0.000 1.117 73 M CB -1.256 31.368 32.600 0.039 0.000 1.334 73 M HN 0.172 nan 8.290 nan 0.000 0.407 74 A N -0.684 122.140 122.820 0.007 0.000 2.167 74 A HA -0.074 4.243 4.320 -0.005 0.000 0.214 74 A C 0.839 178.404 177.584 -0.031 0.000 1.151 74 A CA 1.125 53.152 52.037 -0.016 0.000 0.735 74 A CB -0.419 18.556 19.000 -0.041 0.000 0.802 74 A HN 0.610 nan 8.150 nan 0.000 0.467 75 D N -2.180 118.194 120.400 -0.044 0.000 3.076 75 D HA -0.121 4.516 4.640 -0.005 0.000 0.218 75 D C -0.173 176.001 176.300 -0.211 0.000 1.156 75 D CA 1.407 55.384 54.000 -0.037 0.000 0.921 75 D CB -1.481 39.360 40.800 0.067 0.000 1.113 75 D HN 0.258 nan 8.370 nan 0.000 0.418 76 K N -0.242 119.956 120.400 -0.337 0.000 2.281 76 K HA 0.340 4.657 4.320 -0.005 0.000 0.272 76 K C 0.566 176.923 176.600 -0.405 0.000 1.048 76 K CA -0.404 55.731 56.287 -0.253 0.000 0.898 76 K CB 0.925 33.352 32.500 -0.122 0.000 1.128 76 K HN 0.272 nan 8.250 nan 0.000 0.460 77 H N 0.339 119.442 119.070 0.056 0.000 3.058 77 H HA 0.072 4.625 4.556 -0.005 0.000 0.266 77 H C 0.440 175.771 175.328 0.005 0.000 1.135 77 H CA 0.195 56.280 56.048 0.062 0.000 1.174 77 H CB 0.819 30.578 29.762 -0.006 0.000 1.581 77 H HN 0.696 nan 8.280 nan 0.000 0.553 78 D N 0.799 121.233 120.400 0.057 0.000 2.328 78 D HA -0.045 4.592 4.640 -0.005 0.000 0.226 78 D C 1.456 177.747 176.300 -0.015 0.000 1.066 78 D CA 0.477 54.477 54.000 0.000 0.000 0.861 78 D CB -0.061 40.721 40.800 -0.030 0.000 0.912 78 D HN 0.321 nan 8.370 nan 0.000 0.521 79 T N -2.765 111.788 114.554 -0.001 0.000 2.989 79 T HA 0.121 4.467 4.350 -0.005 0.000 0.250 79 T C 1.813 176.508 174.700 -0.008 0.000 0.981 79 T CA -0.216 61.875 62.100 -0.015 0.000 0.980 79 T CB -0.529 68.328 68.868 -0.018 0.000 1.133 79 T HN 0.026 nan 8.240 nan 0.000 0.489 80 I N 3.120 123.701 120.570 0.018 0.000 2.335 80 I HA 0.049 4.216 4.170 -0.005 0.000 0.251 80 I C 2.465 178.601 176.117 0.031 0.000 1.129 80 I CA 1.467 62.782 61.300 0.025 0.000 1.402 80 I CB -0.560 37.484 38.000 0.075 0.000 1.069 80 I HN 0.415 nan 8.210 nan 0.000 0.424 81 G N 0.288 109.109 108.800 0.036 0.000 2.479 81 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.220 81 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.220 81 G C 1.632 176.501 174.900 -0.052 0.000 1.115 81 G CA 1.063 46.171 45.100 0.013 0.000 0.757 81 G HN 0.512 nan 8.290 nan 0.000 0.560 82 I N 0.627 121.161 120.570 -0.060 0.000 2.439 82 I HA -0.061 4.106 4.170 -0.005 0.000 0.251 82 I C 2.087 178.151 176.117 -0.088 0.000 1.139 82 I CA 0.722 61.965 61.300 -0.095 0.000 1.438 82 I CB -0.106 37.845 38.000 -0.082 0.000 1.085 82 I HN 0.002 nan 8.210 nan 0.000 0.427 83 D N 1.412 121.783 120.400 -0.049 0.000 2.117 83 D HA -0.160 4.477 4.640 -0.005 0.000 0.197 83 D C 2.288 178.589 176.300 0.002 0.000 0.987 83 D CA 1.689 55.671 54.000 -0.030 0.000 0.829 83 D CB -0.084 40.704 40.800 -0.020 0.000 0.961 83 D HN 0.356 nan 8.370 nan 0.000 0.460 84 A N 0.859 123.695 122.820 0.028 0.000 1.855 84 A HA -0.124 4.193 4.320 -0.005 0.000 0.215 84 A C 2.601 180.251 177.584 0.110 0.000 1.191 84 A CA 1.448 53.547 52.037 0.104 0.000 0.613 84 A CB -0.852 18.244 19.000 0.161 0.000 0.829 84 A HN 0.128 nan 8.150 nan 0.000 0.442 85 V N 0.224 120.086 119.914 -0.088 0.000 2.255 85 V HA -0.300 3.817 4.120 -0.005 0.000 0.247 85 V C 3.060 179.082 176.094 -0.120 0.000 1.051 85 V CA 2.131 64.225 62.300 -0.343 0.000 1.018 85 V CB -1.615 29.822 31.823 -0.643 0.000 0.641 85 V HN 0.623 nan 8.190 nan 0.000 0.445 86 A N -0.153 122.597 122.820 -0.117 0.000 1.903 86 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 86 A C 2.252 179.819 177.584 -0.029 0.000 1.191 86 A CA 2.527 54.500 52.037 -0.107 0.000 0.638 86 A CB -0.552 18.359 19.000 -0.147 0.000 0.823 86 A HN 0.442 nan 8.150 nan 0.000 0.451 87 M N -0.840 118.797 119.600 0.062 0.000 2.117 87 M HA -0.162 4.315 4.480 -0.005 0.000 0.262 87 M C 2.446 178.817 176.300 0.119 0.000 1.065 87 M CA 1.305 56.701 55.300 0.159 0.000 1.114 87 M CB -1.761 30.939 32.600 0.166 0.000 1.361 87 M HN 0.582 nan 8.290 nan 0.000 0.408 88 C N -0.730 118.646 119.300 0.127 0.000 2.453 88 C HA -0.067 4.390 4.460 -0.005 0.000 0.277 88 C C 2.972 177.984 174.990 0.036 0.000 1.262 88 C CA 0.570 59.661 59.018 0.122 0.000 1.718 88 C CB -0.860 27.052 27.740 0.286 0.000 2.031 88 C HN 0.383 nan 8.230 nan 0.000 0.480 89 V N 1.189 121.115 119.914 0.020 0.000 2.453 89 V HA -0.153 3.964 4.120 -0.005 0.000 0.247 89 V C 1.931 177.965 176.094 -0.099 0.000 1.048 89 V CA 1.987 64.260 62.300 -0.045 0.000 1.049 89 V CB -0.607 31.180 31.823 -0.060 0.000 0.672 89 V HN 0.590 nan 8.190 nan 0.000 0.457 90 N N -0.236 118.359 118.700 -0.174 0.000 2.331 90 N HA -0.141 4.596 4.740 -0.005 0.000 0.180 90 N C 1.042 176.372 175.510 -0.299 0.000 1.019 90 N CA 1.138 53.989 53.050 -0.331 0.000 0.881 90 N CB -0.028 38.005 38.487 -0.756 0.000 0.972 90 N HN 0.437 nan 8.380 nan 0.000 0.435 91 D N 0.104 120.411 120.400 -0.156 0.000 2.363 91 D HA 0.006 4.643 4.640 -0.005 0.000 0.220 91 D C 1.453 177.731 176.300 -0.037 0.000 0.994 91 D CA 0.395 54.383 54.000 -0.020 0.000 0.890 91 D CB 0.254 41.088 40.800 0.057 0.000 0.906 91 D HN 0.235 nan 8.370 nan 0.000 0.530 92 I N -0.455 120.074 120.570 -0.069 0.000 2.685 92 I HA -0.038 4.129 4.170 -0.005 0.000 0.251 92 I C 2.308 178.384 176.117 -0.067 0.000 1.102 92 I CA 0.431 61.684 61.300 -0.078 0.000 1.442 92 I CB -0.953 36.983 38.000 -0.107 0.000 1.194 92 I HN -0.106 nan 8.210 nan 0.000 0.448 93 V N 0.576 120.452 119.914 -0.063 0.000 2.759 93 V HA -0.115 4.002 4.120 -0.005 0.000 0.256 93 V C 2.391 178.462 176.094 -0.038 0.000 1.080 93 V CA 0.998 63.272 62.300 -0.044 0.000 1.101 93 V CB 0.130 31.937 31.823 -0.026 0.000 0.698 93 V HN 0.170 nan 8.190 nan 0.000 0.477 94 V N -0.202 119.687 119.914 -0.042 0.000 3.078 94 V HA -0.132 3.985 4.120 -0.005 0.000 0.265 94 V C 2.110 178.188 176.094 -0.027 0.000 1.122 94 V CA 1.646 63.928 62.300 -0.029 0.000 1.141 94 V CB -0.232 31.588 31.823 -0.005 0.000 0.735 94 V HN 0.591 nan 8.190 nan 0.000 0.498 95 Q N -0.929 118.852 119.800 -0.032 0.000 2.247 95 Q HA 0.222 4.559 4.340 -0.005 0.000 0.204 95 Q C 1.494 177.470 176.000 -0.039 0.000 0.872 95 Q CA 0.675 56.459 55.803 -0.033 0.000 0.951 95 Q CB 1.056 29.775 28.738 -0.031 0.000 1.099 95 Q HN 0.695 nan 8.270 nan 0.000 0.501 96 G N 0.593 109.369 108.800 -0.040 0.000 2.157 96 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.239 96 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.239 96 G C 0.255 175.133 174.900 -0.037 0.000 0.982 96 G CA 0.165 45.242 45.100 -0.038 0.000 0.650 96 G HN 0.505 nan 8.290 nan 0.000 0.527 97 A N -0.386 122.406 122.820 -0.048 0.000 2.242 97 A HA 0.791 5.108 4.320 -0.005 0.000 0.304 97 A C 0.330 177.884 177.584 -0.050 0.000 1.100 97 A CA 0.276 52.277 52.037 -0.060 0.000 0.860 97 A CB 0.798 19.744 19.000 -0.090 0.000 1.168 97 A HN 0.648 nan 8.150 nan 0.000 0.503 98 E N 0.660 120.826 120.200 -0.057 0.000 2.145 98 E HA 0.406 4.753 4.350 -0.005 0.000 0.262 98 E C -2.713 173.836 176.600 -0.085 0.000 0.883 98 E CA -2.154 54.228 56.400 -0.030 0.000 0.748 98 E CB 1.123 30.851 29.700 0.046 0.000 1.140 98 E HN 0.259 nan 8.360 nan 0.000 0.417 99 P HA -0.074 nan 4.420 nan 0.000 0.263 99 P C -0.166 177.063 177.300 -0.118 0.000 1.195 99 P CA -0.028 62.987 63.100 -0.142 0.000 0.762 99 P CB 0.572 32.219 31.700 -0.089 0.000 0.799 100 L N 4.384 125.442 121.223 -0.276 0.000 2.416 100 L HA 0.349 4.686 4.340 -0.005 0.000 0.188 100 L C 0.791 177.584 176.870 -0.128 0.000 1.145 100 L CA 1.181 55.844 54.840 -0.294 0.000 0.826 100 L CB -1.240 40.368 42.059 -0.753 0.000 1.064 100 L HN 0.370 nan 8.230 nan 0.000 0.490 101 F N -2.905 116.858 119.950 -0.312 0.000 2.613 101 F HA 0.642 5.167 4.527 -0.005 0.000 0.314 101 F C -0.896 174.885 175.800 -0.032 0.000 1.075 101 F CA -1.658 56.287 58.000 -0.092 0.000 0.945 101 F CB 1.392 40.345 39.000 -0.079 0.000 1.310 101 F HN -0.163 nan 8.300 nan 0.000 0.467 102 F N 2.366 122.354 119.950 0.063 0.000 2.532 102 F HA 0.809 5.332 4.527 -0.006 0.000 0.321 102 F C -1.751 174.162 175.800 0.190 0.000 1.089 102 F CA -1.041 56.965 58.000 0.010 0.000 0.926 102 F CB 1.831 40.831 39.000 0.000 0.000 1.168 102 F HN 0.480 nan 8.300 nan 0.000 0.459 103 L N 4.948 126.114 121.223 -0.094 0.000 2.386 103 L HA 0.387 4.724 4.340 -0.005 0.000 0.271 103 L C -0.963 175.910 176.870 0.005 0.000 0.993 103 L CA -0.675 54.242 54.840 0.128 0.000 0.819 103 L CB 1.954 44.166 42.059 0.254 0.000 1.294 103 L HN 0.568 nan 8.230 nan 0.000 0.414 104 D N 0.952 121.476 120.400 0.207 0.000 2.228 104 D HA 0.294 4.931 4.640 -0.005 0.000 0.247 104 D C -1.350 175.085 176.300 0.224 0.000 0.995 104 D CA -0.409 53.735 54.000 0.240 0.000 0.903 104 D CB 2.390 43.363 40.800 0.288 0.000 1.205 104 D HN 0.398 nan 8.370 nan 0.000 0.459 105 Y N 1.224 121.574 120.300 0.084 0.000 2.329 105 Y HA 0.479 5.026 4.550 -0.005 0.000 0.328 105 Y C -1.516 174.418 175.900 0.057 0.000 0.992 105 Y CA -0.922 57.208 58.100 0.051 0.000 1.151 105 Y CB 1.063 39.538 38.460 0.025 0.000 1.150 105 Y HN 0.357 nan 8.280 nan 0.000 0.450 106 I N 6.062 126.261 120.570 -0.618 0.000 2.378 106 I HA 0.713 4.880 4.170 -0.005 0.000 0.291 106 I C -0.512 175.151 176.117 -0.758 0.000 0.992 106 I CA -0.885 60.114 61.300 -0.501 0.000 1.154 106 I CB 1.720 39.571 38.000 -0.250 0.000 1.315 106 I HN 0.792 nan 8.210 nan 0.000 0.448 107 A N 6.024 128.468 122.820 -0.626 0.000 2.331 107 A HA 0.840 5.157 4.320 -0.005 0.000 0.320 107 A C -0.608 176.423 177.584 -0.923 0.000 1.138 107 A CA -0.455 51.160 52.037 -0.703 0.000 0.790 107 A CB 1.037 19.740 19.000 -0.495 0.000 1.206 107 A HN 0.944 nan 8.150 nan 0.000 0.470 108 C N 0.214 119.072 119.300 -0.738 0.000 3.239 108 C HA 0.794 5.251 4.460 -0.005 0.000 0.329 108 C C 1.350 176.214 174.990 -0.209 0.000 1.252 108 C CA -0.040 58.677 59.018 -0.501 0.000 1.323 108 C CB 1.063 28.635 27.740 -0.280 0.000 1.663 108 C HN 1.398 nan 8.230 nan 0.000 0.487 109 G N 1.568 110.358 108.800 -0.016 0.000 2.721 109 G HA2 0.331 4.288 3.960 -0.005 0.000 0.218 109 G HA3 0.331 4.288 3.960 -0.005 0.000 0.218 109 G C 0.444 175.334 174.900 -0.016 0.000 1.265 109 G CA 2.491 47.617 45.100 0.045 0.000 0.796 109 G HN 1.652 nan 8.290 nan 0.000 0.620 110 K N -1.594 118.778 120.400 -0.046 0.000 2.495 110 K HA 0.861 5.178 4.320 -0.005 0.000 0.268 110 K C -0.831 175.714 176.600 -0.091 0.000 1.008 110 K CA -0.166 56.086 56.287 -0.059 0.000 0.882 110 K CB 1.291 33.769 32.500 -0.037 0.000 1.443 110 K HN 1.236 nan 8.250 nan 0.000 0.447 111 A N 1.343 124.108 122.820 -0.091 0.000 2.258 111 A HA 0.603 4.920 4.320 -0.005 0.000 0.316 111 A C -0.628 176.897 177.584 -0.097 0.000 1.279 111 A CA -0.358 51.610 52.037 -0.116 0.000 0.876 111 A CB 0.047 18.979 19.000 -0.112 0.000 1.170 111 A HN 0.704 nan 8.150 nan 0.000 0.520 112 E N 3.864 123.994 120.200 -0.116 0.000 2.129 112 E HA 0.197 4.544 4.350 -0.005 0.000 0.283 112 E C -1.678 174.865 176.600 -0.094 0.000 1.080 112 E CA -1.568 54.775 56.400 -0.095 0.000 0.867 112 E CB 0.971 30.610 29.700 -0.100 0.000 1.056 112 E HN 0.436 nan 8.360 nan 0.000 0.404 113 P HA -0.236 nan 4.420 nan 0.000 0.217 113 P C 0.979 178.249 177.300 -0.049 0.000 1.151 113 P CA 1.161 64.231 63.100 -0.051 0.000 0.849 113 P CB 0.344 32.025 31.700 -0.031 0.000 0.787 114 S N -0.856 114.815 115.700 -0.049 0.000 2.344 114 S HA -0.186 4.281 4.470 -0.005 0.000 0.217 114 S C 2.066 176.621 174.600 -0.075 0.000 1.033 114 S CA 1.749 59.925 58.200 -0.041 0.000 1.017 114 S CB -0.853 62.329 63.200 -0.030 0.000 0.941 114 S HN 0.109 nan 8.310 nan 0.000 0.430 115 K N 1.160 121.488 120.400 -0.121 0.000 2.089 115 K HA -0.181 4.136 4.320 -0.005 0.000 0.210 115 K C 2.056 178.506 176.600 -0.249 0.000 1.048 115 K CA 1.531 57.688 56.287 -0.217 0.000 0.926 115 K CB -1.575 30.730 32.500 -0.325 0.000 0.714 115 K HN 0.505 nan 8.250 nan 0.000 0.448 116 I N 0.811 121.258 120.570 -0.205 0.000 2.676 116 I HA 0.155 4.321 4.170 -0.005 0.000 0.259 116 I C 2.325 178.379 176.117 -0.105 0.000 1.194 116 I CA 2.277 63.468 61.300 -0.181 0.000 1.473 116 I CB -1.035 36.880 38.000 -0.140 0.000 1.096 116 I HN 0.727 nan 8.210 nan 0.000 0.443 117 E N 0.114 120.270 120.200 -0.073 0.000 2.158 117 E HA -0.200 4.147 4.350 -0.005 0.000 0.191 117 E C 1.962 178.500 176.600 -0.103 0.000 0.982 117 E CA 1.058 57.446 56.400 -0.022 0.000 0.823 117 E CB -0.046 29.673 29.700 0.032 0.000 0.766 117 E HN 0.715 nan 8.360 nan 0.000 0.468 118 N N 0.648 119.289 118.700 -0.099 0.000 2.216 118 N HA -0.076 4.661 4.740 -0.005 0.000 0.183 118 N C 1.933 177.388 175.510 -0.090 0.000 1.017 118 N CA 0.809 53.802 53.050 -0.096 0.000 0.861 118 N CB -0.037 38.438 38.487 -0.020 0.000 0.986 118 N HN 0.260 nan 8.380 nan 0.000 0.428 119 I N 0.757 121.270 120.570 -0.096 0.000 2.142 119 I HA -0.217 3.949 4.170 -0.005 0.000 0.240 119 I C 2.335 178.419 176.117 -0.055 0.000 1.078 119 I CA 0.902 62.162 61.300 -0.067 0.000 1.343 119 I CB -0.390 37.535 38.000 -0.124 0.000 1.046 119 I HN -0.024 nan 8.210 nan 0.000 0.405 120 V N -0.121 119.759 119.914 -0.056 0.000 2.759 120 V HA -0.244 3.873 4.120 -0.005 0.000 0.256 120 V C 2.386 178.426 176.094 -0.091 0.000 1.080 120 V CA 1.981 64.271 62.300 -0.016 0.000 1.101 120 V CB -0.851 31.007 31.823 0.058 0.000 0.698 120 V HN 0.464 nan 8.190 nan 0.000 0.477 121 K N 1.378 121.626 120.400 -0.254 0.000 2.097 121 K HA 0.003 4.320 4.320 -0.005 0.000 0.206 121 K C 1.999 178.490 176.600 -0.182 0.000 1.049 121 K CA 1.913 57.951 56.287 -0.417 0.000 0.933 121 K CB -0.826 31.369 32.500 -0.509 0.000 0.717 121 K HN 0.543 nan 8.250 nan 0.000 0.442 122 G N 0.141 108.872 108.800 -0.114 0.000 2.880 122 G HA2 0.025 3.982 3.960 -0.005 0.000 0.209 122 G HA3 0.025 3.982 3.960 -0.005 0.000 0.209 122 G C 1.295 176.150 174.900 -0.075 0.000 1.157 122 G CA 0.017 45.072 45.100 -0.075 0.000 0.779 122 G HN 0.239 nan 8.290 nan 0.000 0.539 123 I N 0.440 120.970 120.570 -0.066 0.000 2.480 123 I HA -0.072 4.095 4.170 -0.005 0.000 0.251 123 I C 2.767 178.822 176.117 -0.104 0.000 1.124 123 I CA 0.448 61.697 61.300 -0.085 0.000 1.444 123 I CB -0.013 37.984 38.000 -0.005 0.000 1.098 123 I HN 0.070 nan 8.210 nan 0.000 0.428 124 S N 0.610 116.287 115.700 -0.038 0.000 2.348 124 S HA -0.222 4.245 4.470 -0.005 0.000 0.221 124 S C 1.852 176.434 174.600 -0.030 0.000 1.033 124 S CA 1.652 59.852 58.200 0.000 0.000 1.010 124 S CB -0.211 63.035 63.200 0.076 0.000 0.891 124 S HN 0.399 nan 8.310 nan 0.000 0.442 125 E N 1.483 121.658 120.200 -0.042 0.000 2.033 125 E HA -0.128 4.219 4.350 -0.005 0.000 0.199 125 E C 2.106 178.660 176.600 -0.076 0.000 1.011 125 E CA 1.872 58.244 56.400 -0.047 0.000 0.815 125 E CB -1.150 28.520 29.700 -0.050 0.000 0.755 125 E HN 0.383 nan 8.360 nan 0.000 0.451 126 G N -0.399 108.333 108.800 -0.114 0.000 2.475 126 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.220 126 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.220 126 G C 1.871 176.661 174.900 -0.184 0.000 1.125 126 G CA 1.110 46.113 45.100 -0.161 0.000 0.755 126 G HN 0.461 nan 8.290 nan 0.000 0.565 127 C N -0.744 118.449 119.300 -0.178 0.000 2.464 127 C HA 0.219 4.676 4.460 -0.005 0.000 0.278 127 C C 2.774 177.731 174.990 -0.055 0.000 1.375 127 C CA 0.368 59.299 59.018 -0.146 0.000 1.761 127 C CB -0.660 27.016 27.740 -0.107 0.000 1.944 127 C HN 0.554 nan 8.230 nan 0.000 0.509 128 R N 0.715 121.191 120.500 -0.040 0.000 2.073 128 R HA -0.172 4.165 4.340 -0.005 0.000 0.234 128 R C 2.194 178.483 176.300 -0.017 0.000 1.134 128 R CA 1.718 57.812 56.100 -0.011 0.000 0.952 128 R CB -0.246 30.050 30.300 -0.007 0.000 0.850 128 R HN 0.611 nan 8.270 nan 0.000 0.433 129 Q N -0.678 119.097 119.800 -0.041 0.000 2.119 129 Q HA -0.057 4.280 4.340 -0.005 0.000 0.201 129 Q C 2.018 177.992 176.000 -0.044 0.000 0.972 129 Q CA 1.401 57.178 55.803 -0.043 0.000 0.847 129 Q CB 0.006 28.704 28.738 -0.067 0.000 0.903 129 Q HN 0.407 nan 8.270 nan 0.000 0.433 130 A N 0.363 123.145 122.820 -0.064 0.000 2.066 130 A HA 0.138 4.455 4.320 -0.005 0.000 0.218 130 A C 1.586 179.161 177.584 -0.015 0.000 1.157 130 A CA 1.014 53.017 52.037 -0.056 0.000 0.670 130 A CB -0.552 18.391 19.000 -0.095 0.000 0.804 130 A HN 0.481 nan 8.150 nan 0.000 0.453 131 G N -1.316 107.486 108.800 0.003 0.000 2.182 131 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.248 131 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.248 131 G C 0.212 175.158 174.900 0.077 0.000 1.042 131 G CA 0.366 45.491 45.100 0.042 0.000 0.775 131 G HN 1.548 nan 8.290 nan 0.000 0.501 132 C N -1.166 118.173 119.300 0.064 0.000 2.470 132 C HA 0.992 5.449 4.460 -0.005 0.000 0.341 132 C C 0.900 175.989 174.990 0.166 0.000 1.190 132 C CA -0.711 58.375 59.018 0.114 0.000 1.904 132 C CB 1.471 29.250 27.740 0.064 0.000 2.354 132 C HN 1.761 nan 8.230 nan 0.000 0.509 133 A N 1.600 124.582 122.820 0.270 0.000 2.327 133 A HA 0.568 4.885 4.320 -0.005 0.000 0.283 133 A C -0.217 177.537 177.584 0.283 0.000 1.127 133 A CA -0.502 51.700 52.037 0.275 0.000 0.810 133 A CB 0.213 19.428 19.000 0.358 0.000 1.066 133 A HN 1.082 nan 8.150 nan 0.000 0.492 134 L N 3.585 124.942 121.223 0.223 0.000 2.401 134 L HA 0.215 4.552 4.340 -0.005 0.000 0.283 134 L C 1.161 178.165 176.870 0.223 0.000 1.151 134 L CA -0.172 54.814 54.840 0.244 0.000 0.942 134 L CB 0.370 42.539 42.059 0.183 0.000 1.283 134 L HN 0.827 nan 8.230 nan 0.000 0.442 135 I N 2.220 122.946 120.570 0.260 0.000 3.728 135 I HA 0.456 4.622 4.170 -0.005 0.000 0.307 135 I C 0.967 177.171 176.117 0.146 0.000 1.276 135 I CA 0.879 62.288 61.300 0.181 0.000 1.285 135 I CB -0.385 37.694 38.000 0.133 0.000 1.038 135 I HN 0.667 nan 8.210 nan 0.000 0.445 136 G N -1.827 107.081 108.800 0.179 0.000 2.430 136 G HA2 0.744 4.701 3.960 -0.005 0.000 0.300 136 G HA3 0.744 4.701 3.960 -0.005 0.000 0.300 136 G C -0.455 174.539 174.900 0.157 0.000 1.330 136 G CA 0.010 45.195 45.100 0.142 0.000 0.813 136 G HN 1.773 nan 8.290 nan 0.000 0.487 137 G N -1.162 107.715 108.800 0.129 0.000 2.358 137 G HA2 0.584 4.541 3.960 -0.005 0.000 0.301 137 G HA3 0.584 4.541 3.960 -0.005 0.000 0.301 137 G C -1.700 173.269 174.900 0.115 0.000 1.539 137 G CA 0.123 45.306 45.100 0.138 0.000 0.893 137 G HN 1.000 nan 8.290 nan 0.000 0.636 138 E N -0.649 119.637 120.200 0.144 0.000 2.288 138 E HA 0.794 5.141 4.350 -0.005 0.000 0.268 138 E C -0.504 176.106 176.600 0.017 0.000 0.885 138 E CA -0.608 55.873 56.400 0.134 0.000 0.767 138 E CB 1.979 31.839 29.700 0.267 0.000 1.220 138 E HN 0.647 nan 8.360 nan 0.000 0.427 139 T N 1.594 116.136 114.554 -0.019 0.000 2.847 139 T HA 0.760 5.107 4.350 -0.005 0.000 0.291 139 T C -0.628 174.019 174.700 -0.087 0.000 0.998 139 T CA -0.823 61.214 62.100 -0.107 0.000 0.967 139 T CB 1.463 70.284 68.868 -0.078 0.000 0.954 139 T HN 0.543 nan 8.240 nan 0.000 0.441 140 A N 3.221 125.945 122.820 -0.161 0.000 2.328 140 A HA 0.568 4.885 4.320 -0.005 0.000 0.318 140 A C 0.022 177.543 177.584 -0.105 0.000 1.347 140 A CA -0.934 51.056 52.037 -0.079 0.000 0.842 140 A CB 0.201 19.199 19.000 -0.003 0.000 1.148 140 A HN 0.843 nan 8.150 nan 0.000 0.499 141 E N 2.832 122.995 120.200 -0.062 0.000 2.003 141 E HA 0.269 4.616 4.350 -0.005 0.000 0.279 141 E C -0.380 176.215 176.600 -0.008 0.000 1.132 141 E CA -0.239 56.130 56.400 -0.052 0.000 0.888 141 E CB 0.387 30.062 29.700 -0.041 0.000 1.056 141 E HN 0.504 nan 8.360 nan 0.000 0.399 142 M N 3.951 123.557 119.600 0.010 0.000 2.444 142 M HA 0.315 4.792 4.480 -0.005 0.000 0.319 142 M C -1.891 174.460 176.300 0.085 0.000 1.183 142 M CA -3.197 52.151 55.300 0.079 0.000 1.032 142 M CB 0.274 32.981 32.600 0.179 0.000 1.569 142 M HN 0.267 nan 8.290 nan 0.000 0.468 143 P HA 0.024 nan 4.420 nan 0.000 0.327 143 P C 0.676 178.019 177.300 0.072 0.000 1.414 143 P CA 0.408 63.546 63.100 0.062 0.000 0.823 143 P CB 0.019 31.750 31.700 0.051 0.000 1.899 144 G N -1.507 107.322 108.800 0.048 0.000 3.124 144 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.212 144 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.212 144 G C 1.412 176.324 174.900 0.019 0.000 1.181 144 G CA -0.126 44.994 45.100 0.034 0.000 0.803 144 G HN 0.264 nan 8.290 nan 0.000 0.529 145 M N -0.520 119.100 119.600 0.032 0.000 2.296 145 M HA 0.118 4.595 4.480 -0.005 0.000 0.265 145 M C -0.266 175.902 176.300 -0.220 0.000 1.064 145 M CA 1.025 56.294 55.300 -0.051 0.000 1.109 145 M CB 0.108 32.720 32.600 0.019 0.000 1.396 145 M HN 0.217 nan 8.290 nan 0.000 0.430 146 Y N -1.152 119.149 120.300 0.001 0.000 2.409 146 Y HA 0.293 4.840 4.550 -0.005 0.000 0.343 146 Y C 0.382 176.263 175.900 -0.031 0.000 0.973 146 Y CA -0.619 57.473 58.100 -0.015 0.000 1.064 146 Y CB 1.754 40.207 38.460 -0.012 0.000 1.207 146 Y HN -0.163 nan 8.280 nan 0.000 0.452 147 S N 0.259 116.013 115.700 0.090 0.000 2.546 147 S HA 0.115 4.582 4.470 -0.005 0.000 0.265 147 S C 1.361 175.969 174.600 0.013 0.000 1.190 147 S CA -0.037 58.181 58.200 0.031 0.000 1.014 147 S CB 0.865 64.064 63.200 -0.001 0.000 1.087 147 S HN 0.829 nan 8.310 nan 0.000 0.525 148 T N 1.163 115.708 114.554 -0.015 0.000 2.732 148 T HA -0.022 4.325 4.350 -0.005 0.000 0.261 148 T C 1.623 176.281 174.700 -0.069 0.000 1.040 148 T CA 1.261 63.343 62.100 -0.031 0.000 1.145 148 T CB -0.352 68.504 68.868 -0.019 0.000 0.866 148 T HN 0.380 nan 8.240 nan 0.000 0.427 149 E N 1.387 121.531 120.200 -0.094 0.000 2.046 149 E HA 0.045 4.392 4.350 -0.005 0.000 0.190 149 E C 0.804 177.108 176.600 -0.493 0.000 0.982 149 E CA 0.608 56.910 56.400 -0.165 0.000 0.800 149 E CB -0.100 29.552 29.700 -0.081 0.000 0.756 149 E HN 0.568 nan 8.360 nan 0.000 0.449 150 E N 0.629 120.482 120.200 -0.578 0.000 2.417 150 E HA 0.089 4.435 4.350 -0.005 0.000 0.261 150 E C -0.489 175.973 176.600 -0.229 0.000 1.000 150 E CA 0.220 56.160 56.400 -0.765 0.000 0.919 150 E CB 0.227 29.803 29.700 -0.206 0.000 0.955 150 E HN 0.187 nan 8.360 nan 0.000 0.455 151 Y N -0.141 119.994 120.300 -0.274 0.000 2.644 151 Y HA 0.646 5.193 4.550 -0.005 0.000 0.338 151 Y C -0.790 175.174 175.900 0.106 0.000 1.119 151 Y CA -1.419 56.603 58.100 -0.130 0.000 1.060 151 Y CB 1.573 39.905 38.460 -0.214 0.000 1.294 151 Y HN 0.192 nan 8.280 nan 0.000 0.472 152 D N 0.480 120.939 120.400 0.098 0.000 2.477 152 D HA 0.581 5.218 4.640 -0.005 0.000 0.234 152 D C -2.003 174.393 176.300 0.160 0.000 1.048 152 D CA -0.350 53.752 54.000 0.170 0.000 0.959 152 D CB 2.561 43.533 40.800 0.286 0.000 1.408 152 D HN 0.666 nan 8.370 nan 0.000 0.496 153 L N 1.580 122.907 121.223 0.174 0.000 2.611 153 L HA 0.683 5.020 4.340 -0.005 0.000 0.263 153 L C -1.616 175.369 176.870 0.191 0.000 0.969 153 L CA -0.323 54.620 54.840 0.171 0.000 0.894 153 L CB 1.063 43.255 42.059 0.222 0.000 1.229 153 L HN 0.408 nan 8.230 nan 0.000 0.416 154 A N 2.760 125.715 122.820 0.225 0.000 2.320 154 A HA 0.992 5.308 4.320 -0.005 0.000 0.334 154 A C 0.047 177.765 177.584 0.223 0.000 1.147 154 A CA 0.079 52.252 52.037 0.226 0.000 0.820 154 A CB 1.299 20.441 19.000 0.236 0.000 1.218 154 A HN 0.959 nan 8.150 nan 0.000 0.482 155 G N -0.976 107.935 108.800 0.185 0.000 2.630 155 G HA2 0.674 4.631 3.960 -0.005 0.000 0.296 155 G HA3 0.674 4.631 3.960 -0.005 0.000 0.296 155 G C -1.517 173.266 174.900 -0.195 0.000 1.285 155 G CA -0.534 44.578 45.100 0.019 0.000 0.958 155 G HN 1.223 nan 8.290 nan 0.000 0.479 156 F N 0.804 120.178 119.950 -0.959 0.000 2.630 156 F HA 0.595 5.119 4.527 -0.004 0.000 0.325 156 F C -0.651 174.705 175.800 -0.741 0.000 1.184 156 F CA -0.479 57.161 58.000 -0.599 0.000 1.011 156 F CB 1.794 40.596 39.000 -0.331 0.000 1.268 156 F HN 0.574 nan 8.300 nan 0.000 0.480 157 T N 4.962 118.806 114.554 -1.183 0.000 2.912 157 T HA 0.754 5.101 4.350 -0.005 0.000 0.288 157 T C -1.117 172.841 174.700 -1.236 0.000 1.030 157 T CA -0.818 60.693 62.100 -0.982 0.000 1.020 157 T CB 2.136 70.789 68.868 -0.359 0.000 1.056 157 T HN 0.407 nan 8.240 nan 0.000 0.480 158 V N 1.035 120.224 119.914 -1.208 0.000 2.656 158 V HA 0.840 4.957 4.120 -0.005 0.000 0.307 158 V C 0.375 176.060 176.094 -0.683 0.000 1.051 158 V CA -0.603 61.115 62.300 -0.970 0.000 0.893 158 V CB 1.977 33.098 31.823 -1.171 0.000 0.999 158 V HN 1.131 nan 8.190 nan 0.000 0.426 159 G N 3.120 111.665 108.800 -0.425 0.000 2.519 159 G HA2 0.767 4.724 3.960 -0.005 0.000 0.307 159 G HA3 0.767 4.724 3.960 -0.005 0.000 0.307 159 G C -1.497 173.251 174.900 -0.254 0.000 1.266 159 G CA -0.574 44.345 45.100 -0.302 0.000 0.970 159 G HN 0.631 nan 8.290 nan 0.000 0.481 160 I N 1.298 121.723 120.570 -0.242 0.000 2.433 160 I HA 0.656 4.823 4.170 -0.005 0.000 0.292 160 I C -0.968 175.054 176.117 -0.158 0.000 1.001 160 I CA -0.933 60.224 61.300 -0.238 0.000 1.119 160 I CB 1.857 39.610 38.000 -0.411 0.000 1.289 160 I HN 0.320 nan 8.210 nan 0.000 0.438 161 V N 5.817 125.663 119.914 -0.114 0.000 2.962 161 V HA 0.541 4.658 4.120 -0.005 0.000 0.313 161 V C -0.219 175.846 176.094 -0.048 0.000 1.099 161 V CA -0.098 62.161 62.300 -0.067 0.000 0.971 161 V CB 2.217 34.006 31.823 -0.057 0.000 1.028 161 V HN 0.874 nan 8.190 nan 0.000 0.430 162 D N 2.361 122.747 120.400 -0.023 0.000 2.304 162 D HA 0.290 4.927 4.640 -0.005 0.000 0.250 162 D C 0.838 177.128 176.300 -0.016 0.000 1.107 162 D CA -0.098 53.895 54.000 -0.012 0.000 0.885 162 D CB 1.055 41.857 40.800 0.004 0.000 1.192 162 D HN 0.757 nan 8.370 nan 0.000 0.436 163 K N 0.009 120.400 120.400 -0.014 0.000 2.286 163 K HA -0.194 4.123 4.320 -0.005 0.000 0.203 163 K C 2.234 178.827 176.600 -0.012 0.000 1.045 163 K CA 1.669 57.948 56.287 -0.014 0.000 0.935 163 K CB 0.139 32.634 32.500 -0.009 0.000 0.737 163 K HN 0.631 nan 8.250 nan 0.000 0.460 164 K N -0.430 119.963 120.400 -0.011 0.000 2.262 164 K HA -0.018 4.299 4.320 -0.005 0.000 0.200 164 K C 0.986 177.574 176.600 -0.020 0.000 1.049 164 K CA 0.598 56.878 56.287 -0.012 0.000 0.979 164 K CB 0.361 32.856 32.500 -0.008 0.000 0.773 164 K HN -0.184 nan 8.250 nan 0.000 0.474 165 K N 1.181 121.568 120.400 -0.021 0.000 2.446 165 K HA 0.321 4.638 4.320 -0.005 0.000 0.203 165 K C 0.386 176.964 176.600 -0.036 0.000 1.027 165 K CA -0.166 56.103 56.287 -0.030 0.000 1.166 165 K CB -0.701 31.786 32.500 -0.021 0.000 0.869 165 K HN 0.235 nan 8.250 nan 0.000 0.504 166 I N 0.850 121.400 120.570 -0.033 0.000 2.581 166 I HA 0.234 4.401 4.170 -0.005 0.000 0.288 166 I C 0.175 176.269 176.117 -0.037 0.000 1.047 166 I CA -0.692 60.588 61.300 -0.034 0.000 1.374 166 I CB 1.534 39.517 38.000 -0.027 0.000 1.423 166 I HN 0.001 nan 8.210 nan 0.000 0.549 167 V N 3.063 122.954 119.914 -0.038 0.000 2.531 167 V HA 0.783 4.900 4.120 -0.005 0.000 0.301 167 V C 0.151 176.230 176.094 -0.025 0.000 1.034 167 V CA 0.415 62.691 62.300 -0.039 0.000 0.865 167 V CB 1.138 32.927 31.823 -0.057 0.000 0.995 167 V HN 0.990 nan 8.190 nan 0.000 0.424 168 T N 2.027 116.572 114.554 -0.014 0.000 2.969 168 T HA 0.596 4.943 4.350 -0.005 0.000 0.258 168 T C 1.551 176.249 174.700 -0.004 0.000 0.962 168 T CA 0.795 62.889 62.100 -0.008 0.000 0.903 168 T CB 0.239 69.104 68.868 -0.005 0.000 1.177 168 T HN 2.223 nan 8.240 nan 0.000 0.511 169 G N -0.028 108.776 108.800 0.006 0.000 2.259 169 G HA2 -0.007 3.950 3.960 -0.005 0.000 0.217 169 G HA3 -0.007 3.950 3.960 -0.005 0.000 0.217 169 G C 1.181 176.099 174.900 0.030 0.000 1.001 169 G CA 1.187 46.295 45.100 0.013 0.000 0.627 169 G HN 1.093 nan 8.290 nan 0.000 0.501 170 E N 1.086 121.302 120.200 0.027 0.000 2.273 170 E HA -0.096 4.251 4.350 -0.005 0.000 0.198 170 E C 1.975 178.607 176.600 0.052 0.000 1.002 170 E CA 2.214 58.632 56.400 0.029 0.000 0.828 170 E CB -0.850 28.862 29.700 0.021 0.000 0.747 170 E HN 1.109 nan 8.360 nan 0.000 0.491 171 K N -0.154 120.298 120.400 0.087 0.000 2.417 171 K HA 0.256 4.573 4.320 -0.005 0.000 0.196 171 K C 0.789 177.513 176.600 0.208 0.000 1.023 171 K CA 0.088 56.465 56.287 0.151 0.000 1.122 171 K CB -0.481 32.135 32.500 0.193 0.000 0.850 171 K HN 0.497 nan 8.250 nan 0.000 0.521 172 I N -0.055 120.599 120.570 0.140 0.000 2.474 172 I HA 0.224 4.391 4.170 -0.005 0.000 0.287 172 I C -0.758 175.456 176.117 0.162 0.000 1.048 172 I CA -0.197 61.192 61.300 0.148 0.000 1.383 172 I CB 0.886 38.919 38.000 0.055 0.000 1.412 172 I HN 0.137 nan 8.210 nan 0.000 0.531 173 E N 4.547 124.927 120.200 0.299 0.000 2.378 173 E HA 0.696 5.043 4.350 -0.005 0.000 0.265 173 E C -1.041 175.482 176.600 -0.129 0.000 0.932 173 E CA -1.587 54.779 56.400 -0.057 0.000 0.795 173 E CB 1.341 30.873 29.700 -0.280 0.000 1.296 173 E HN 0.817 nan 8.360 nan 0.000 0.438 174 A N 0.721 123.454 122.820 -0.144 0.000 2.473 174 A HA 0.455 4.772 4.320 -0.005 0.000 0.282 174 A C 1.031 178.517 177.584 -0.163 0.000 1.163 174 A CA 0.834 52.798 52.037 -0.122 0.000 0.827 174 A CB -1.204 17.739 19.000 -0.096 0.000 1.098 174 A HN 0.900 nan 8.150 nan 0.000 0.515 175 G N 1.889 110.613 108.800 -0.126 0.000 2.192 175 G HA2 -0.168 3.788 3.960 -0.005 0.000 0.193 175 G HA3 -0.168 3.788 3.960 -0.005 0.000 0.193 175 G C 0.061 174.891 174.900 -0.117 0.000 0.999 175 G CA 0.192 45.217 45.100 -0.125 0.000 0.659 175 G HN 0.983 nan 8.290 nan 0.000 0.503 176 H N -0.441 118.549 119.070 -0.132 0.000 2.551 176 H HA 0.493 5.044 4.556 -0.009 0.000 0.358 176 H C 0.016 175.277 175.328 -0.113 0.000 1.151 176 H CA -0.420 55.535 56.048 -0.155 0.000 1.374 176 H CB 1.588 31.227 29.762 -0.205 0.000 1.473 176 H HN 0.060 nan 8.280 nan 0.000 0.574 177 V N 5.559 125.510 119.914 0.062 0.000 2.350 177 V HA 0.107 4.224 4.120 -0.005 0.000 0.276 177 V C -0.259 175.805 176.094 -0.051 0.000 1.028 177 V CA -0.545 61.751 62.300 -0.008 0.000 0.860 177 V CB 0.734 32.556 31.823 -0.002 0.000 0.990 177 V HN 0.456 nan 8.190 nan 0.000 0.453 178 L N 6.615 127.788 121.223 -0.082 0.000 2.278 178 L HA 0.548 4.885 4.340 -0.005 0.000 0.287 178 L C -0.168 176.629 176.870 -0.121 0.000 1.072 178 L CA -0.028 54.736 54.840 -0.126 0.000 0.819 178 L CB 0.328 42.275 42.059 -0.188 0.000 1.176 178 L HN 0.411 nan 8.230 nan 0.000 0.435 179 I N 2.237 122.739 120.570 -0.114 0.000 2.428 179 I HA 0.503 4.670 4.170 -0.005 0.000 0.296 179 I C 0.754 176.788 176.117 -0.137 0.000 0.985 179 I CA -0.255 60.985 61.300 -0.099 0.000 1.260 179 I CB 1.647 39.601 38.000 -0.077 0.000 1.389 179 I HN 0.675 nan 8.210 nan 0.000 0.484 180 G N 6.141 114.864 108.800 -0.129 0.000 2.470 180 G HA2 0.633 4.589 3.960 -0.005 0.000 0.320 180 G HA3 0.633 4.589 3.960 -0.005 0.000 0.320 180 G C -1.074 173.771 174.900 -0.092 0.000 1.245 180 G CA -0.481 44.523 45.100 -0.160 0.000 0.935 180 G HN 0.271 nan 8.290 nan 0.000 0.476 181 L N 2.186 123.336 121.223 -0.120 0.000 2.276 181 L HA 0.566 4.903 4.340 -0.005 0.000 0.286 181 L C 1.125 178.027 176.870 0.053 0.000 1.061 181 L CA -0.287 54.523 54.840 -0.050 0.000 0.807 181 L CB 1.159 43.126 42.059 -0.153 0.000 1.177 181 L HN 0.669 nan 8.230 nan 0.000 0.429 182 A N 2.528 125.444 122.820 0.159 0.000 2.448 182 A HA 0.513 4.830 4.320 -0.005 0.000 0.239 182 A C 0.507 178.279 177.584 0.314 0.000 1.080 182 A CA 0.012 52.176 52.037 0.211 0.000 0.779 182 A CB 0.070 19.196 19.000 0.210 0.000 1.026 182 A HN 0.787 nan 8.150 nan 0.000 0.499 183 S N -0.382 115.462 115.700 0.239 0.000 2.718 183 S HA 0.497 4.964 4.470 -0.005 0.000 0.300 183 S C 0.870 175.586 174.600 0.193 0.000 1.117 183 S CA 0.062 58.369 58.200 0.179 0.000 1.002 183 S CB 1.444 64.476 63.200 -0.279 0.000 1.092 183 S HN 1.517 nan 8.310 nan 0.000 0.542 184 S N -0.175 115.690 115.700 0.276 0.000 2.562 184 S HA 0.496 4.963 4.470 -0.005 0.000 0.221 184 S C 1.156 175.851 174.600 0.159 0.000 0.975 184 S CA 0.377 58.713 58.200 0.227 0.000 0.918 184 S CB -0.985 62.368 63.200 0.255 0.000 0.772 184 S HN 1.900 nan 8.310 nan 0.000 0.531 185 G N 1.522 110.408 108.800 0.143 0.000 2.233 185 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.162 185 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.162 185 G C 0.247 175.256 174.900 0.182 0.000 1.327 185 G CA -0.354 44.789 45.100 0.073 0.000 1.187 185 G HN 0.309 nan 8.290 nan 0.000 0.479 186 I N 1.354 121.963 120.570 0.064 0.000 2.657 186 I HA -0.094 4.073 4.170 -0.005 0.000 0.261 186 I C 1.821 178.185 176.117 0.413 0.000 1.212 186 I CA 1.977 63.405 61.300 0.213 0.000 1.453 186 I CB -0.857 37.082 38.000 -0.101 0.000 1.092 186 I HN 0.604 nan 8.210 nan 0.000 0.452 187 H N 0.430 119.670 119.070 0.283 0.000 1.452 187 H HA -0.300 4.253 4.556 -0.006 0.000 0.090 187 H C 1.146 176.665 175.328 0.318 0.000 0.615 187 H CA 0.901 57.106 56.048 0.261 0.000 1.901 187 H CB -1.267 28.644 29.762 0.248 0.000 2.257 187 H HN 0.316 nan 8.280 nan 0.000 0.961 188 S N 1.648 117.620 115.700 0.454 0.000 2.598 188 S HA 0.350 4.817 4.470 -0.005 0.000 0.209 188 S C -1.229 173.566 174.600 0.325 0.000 1.029 188 S CA -0.265 58.142 58.200 0.344 0.000 1.172 188 S CB -0.526 62.772 63.200 0.165 0.000 1.427 188 S HN 0.516 nan 8.310 nan 0.000 0.418 189 N N 0.167 119.108 118.700 0.403 0.000 2.554 189 N HA 0.417 5.154 4.740 -0.005 0.000 0.271 189 N C 0.105 175.674 175.510 0.098 0.000 1.081 189 N CA 0.406 53.584 53.050 0.214 0.000 0.994 189 N CB 1.610 40.159 38.487 0.104 0.000 1.641 189 N HN 0.490 nan 8.380 nan 0.000 0.511 190 G N 0.940 109.752 108.800 0.019 0.000 2.168 190 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.197 190 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.197 190 G C 0.464 175.375 174.900 0.017 0.000 0.997 190 G CA -0.126 44.865 45.100 -0.182 0.000 0.658 190 G HN 0.563 nan 8.290 nan 0.000 0.513 191 Y N 1.071 121.417 120.300 0.077 0.000 2.352 191 Y HA 0.055 4.602 4.550 -0.005 0.000 0.292 191 Y C 2.928 178.852 175.900 0.041 0.000 1.136 191 Y CA 1.982 60.126 58.100 0.073 0.000 1.227 191 Y CB -0.004 38.474 38.460 0.030 0.000 0.991 191 Y HN 0.406 nan 8.280 nan 0.000 0.545 192 S N -0.171 115.620 115.700 0.152 0.000 2.368 192 S HA -0.158 4.309 4.470 -0.005 0.000 0.224 192 S C 1.987 176.626 174.600 0.064 0.000 1.029 192 S CA 0.988 59.238 58.200 0.084 0.000 0.988 192 S CB -0.458 62.773 63.200 0.051 0.000 0.838 192 S HN 0.398 nan 8.310 nan 0.000 0.462 193 L N 1.485 122.746 121.223 0.063 0.000 2.217 193 L HA 0.114 4.451 4.340 -0.005 0.000 0.211 193 L C 2.161 179.092 176.870 0.102 0.000 1.107 193 L CA 1.171 56.059 54.840 0.080 0.000 0.783 193 L CB -0.471 41.640 42.059 0.087 0.000 0.919 193 L HN 0.181 nan 8.230 nan 0.000 0.442 194 V N -0.050 119.925 119.914 0.102 0.000 2.261 194 V HA -0.307 3.810 4.120 -0.005 0.000 0.246 194 V C 2.733 178.835 176.094 0.014 0.000 1.047 194 V CA 2.129 64.442 62.300 0.023 0.000 1.015 194 V CB -0.692 31.092 31.823 -0.065 0.000 0.642 194 V HN 0.559 nan 8.190 nan 0.000 0.446 195 R N 0.580 121.109 120.500 0.048 0.000 2.083 195 R HA -0.181 4.156 4.340 -0.005 0.000 0.237 195 R C 2.295 178.604 176.300 0.015 0.000 1.137 195 R CA 1.688 57.810 56.100 0.035 0.000 0.951 195 R CB -0.360 29.969 30.300 0.048 0.000 0.851 195 R HN 0.339 nan 8.270 nan 0.000 0.434 196 K N -0.058 120.354 120.400 0.020 0.000 2.173 196 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 196 K C 0.364 176.960 176.600 -0.007 0.000 1.046 196 K CA 1.209 57.502 56.287 0.010 0.000 0.929 196 K CB -0.222 32.288 32.500 0.017 0.000 0.720 196 K HN 0.196 nan 8.250 nan 0.000 0.453 197 V N 1.805 121.708 119.914 -0.018 0.000 2.315 197 V HA 0.183 4.300 4.120 -0.005 0.000 0.265 197 V C 0.168 176.220 176.094 -0.070 0.000 1.019 197 V CA -0.188 62.084 62.300 -0.048 0.000 0.824 197 V CB 0.452 32.239 31.823 -0.058 0.000 1.072 197 V HN 0.150 nan 8.190 nan 0.000 0.448 198 L N 3.028 124.217 121.223 -0.055 0.000 2.815 198 L HA 0.267 4.604 4.340 -0.005 0.000 0.241 198 L C 1.615 178.467 176.870 -0.030 0.000 1.047 198 L CA 0.421 55.235 54.840 -0.043 0.000 0.939 198 L CB 0.575 42.626 42.059 -0.013 0.000 1.490 198 L HN 0.450 nan 8.230 nan 0.000 0.510 199 L N -0.324 120.886 121.223 -0.021 0.000 2.013 199 L HA -0.060 4.276 4.340 -0.005 0.000 0.204 199 L C 2.097 178.952 176.870 -0.024 0.000 1.081 199 L CA 1.226 56.058 54.840 -0.014 0.000 0.751 199 L CB -0.693 41.363 42.059 -0.005 0.000 0.901 199 L HN 0.174 nan 8.230 nan 0.000 0.440 200 E N 0.789 120.973 120.200 -0.027 0.000 2.219 200 E HA -0.207 4.140 4.350 -0.005 0.000 0.198 200 E C 1.141 177.710 176.600 -0.051 0.000 0.998 200 E CA 1.284 57.664 56.400 -0.033 0.000 0.818 200 E CB -0.220 29.460 29.700 -0.033 0.000 0.741 200 E HN 0.694 nan 8.360 nan 0.000 0.477 201 D N -0.303 120.055 120.400 -0.069 0.000 2.387 201 D HA 0.517 5.153 4.640 -0.005 0.000 0.264 201 D C 0.501 176.747 176.300 -0.091 0.000 1.216 201 D CA 0.201 54.137 54.000 -0.107 0.000 1.138 201 D CB 0.140 40.843 40.800 -0.162 0.000 1.176 201 D HN 0.145 nan 8.370 nan 0.000 0.522 202 G N -2.260 106.465 108.800 -0.125 0.000 2.761 202 G HA2 0.640 4.597 3.960 -0.005 0.000 0.296 202 G HA3 0.640 4.597 3.960 -0.005 0.000 0.296 202 G C -0.543 174.315 174.900 -0.071 0.000 1.416 202 G CA 0.719 45.777 45.100 -0.070 0.000 1.105 202 G HN 0.823 nan 8.290 nan 0.000 0.565 203 E N 1.588 121.805 120.200 0.028 0.000 2.369 203 E HA 0.677 5.024 4.350 -0.005 0.000 0.255 203 E C 1.239 177.962 176.600 0.205 0.000 1.172 203 E CA -0.136 56.310 56.400 0.078 0.000 0.932 203 E CB 0.342 30.074 29.700 0.053 0.000 1.040 203 E HN 1.485 nan 8.360 nan 0.000 0.454 210 Y N 4.426 124.699 120.300 -0.046 0.000 2.446 210 Y HA 0.757 5.304 4.550 -0.005 0.000 0.338 210 Y C 1.424 177.291 175.900 -0.054 0.000 1.055 210 Y CA 0.189 58.260 58.100 -0.050 0.000 1.101 210 Y CB 2.188 40.614 38.460 -0.057 0.000 1.221 210 Y HN 1.741 nan 8.280 nan 0.000 0.460 211 G N 0.935 109.804 108.800 0.115 0.000 2.529 211 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.491 211 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.491 211 G C 0.495 175.397 174.900 0.005 0.000 1.387 211 G CA 0.267 45.392 45.100 0.040 0.000 0.928 211 G HN 1.045 nan 8.290 nan 0.000 0.515 212 R N -1.517 118.977 120.500 -0.010 0.000 2.705 212 R HA 0.594 4.931 4.340 -0.005 0.000 0.264 212 R C 1.740 178.026 176.300 -0.023 0.000 0.988 212 R CA 1.468 57.556 56.100 -0.020 0.000 1.103 212 R CB -1.695 nan 30.300 nan 0.000 0.950 212 R HN 2.577 nan 8.270 nan 0.000 0.427 213 L N 0.272 121.481 121.223 -0.023 0.000 4.444 213 L HA 0.222 4.559 4.340 -0.005 0.000 0.550 213 L C 0.411 177.265 176.870 -0.028 0.000 1.072 213 L CA 1.802 56.628 54.840 -0.023 0.000 0.526 213 L CB -1.461 40.587 42.059 -0.019 0.000 0.633 213 L HN 1.220 nan 8.230 nan 0.000 1.083 214 E N 2.009 122.191 120.200 -0.030 0.000 2.400 214 E HA 0.776 5.122 4.350 -0.005 0.000 0.285 214 E C -0.961 175.615 176.600 -0.040 0.000 1.005 214 E CA -0.537 55.842 56.400 -0.035 0.000 0.816 214 E CB 1.422 31.101 29.700 -0.035 0.000 1.220 214 E HN 0.848 nan 8.360 nan 0.000 0.426 215 L N 3.093 124.294 121.223 -0.037 0.000 2.448 215 L HA 0.627 4.964 4.340 -0.005 0.000 0.258 215 L C -1.934 174.909 176.870 -0.046 0.000 1.104 215 L CA -2.153 52.666 54.840 -0.036 0.000 0.800 215 L CB 0.920 42.964 42.059 -0.025 0.000 1.241 215 L HN 0.482 nan 8.230 nan 0.000 0.472 216 P HA -0.060 nan 4.420 nan 0.000 0.264 216 P C 0.674 177.965 177.300 -0.015 0.000 1.193 216 P CA 0.060 63.131 63.100 -0.048 0.000 0.763 216 P CB 0.495 32.172 31.700 -0.038 0.000 0.810 217 L N 3.557 124.789 121.223 0.015 0.000 1.990 217 L HA -0.196 4.141 4.340 -0.005 0.000 0.213 217 L C 2.072 178.967 176.870 0.040 0.000 1.072 217 L CA 2.836 57.718 54.840 0.071 0.000 0.755 217 L CB -1.309 40.879 42.059 0.215 0.000 0.889 217 L HN 0.571 nan 8.230 nan 0.000 0.432 218 G N -0.941 107.882 108.800 0.040 0.000 2.418 218 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.217 218 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.217 218 G C 1.382 176.294 174.900 0.019 0.000 1.158 218 G CA 0.678 45.797 45.100 0.030 0.000 0.771 218 G HN 0.505 nan 8.290 nan 0.000 0.545 219 E N -0.159 120.046 120.200 0.008 0.000 2.153 219 E HA -0.094 4.253 4.350 -0.005 0.000 0.194 219 E C 2.367 178.970 176.600 0.005 0.000 0.988 219 E CA 0.579 56.980 56.400 0.001 0.000 0.811 219 E CB -0.017 29.678 29.700 -0.007 0.000 0.746 219 E HN 0.406 nan 8.360 nan 0.000 0.466 220 E N 0.466 120.666 120.200 -0.000 0.000 2.047 220 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 220 E C 2.057 178.661 176.600 0.006 0.000 0.987 220 E CA 0.624 57.016 56.400 -0.013 0.000 0.799 220 E CB 0.104 29.779 29.700 -0.043 0.000 0.752 220 E HN 0.130 nan 8.360 nan 0.000 0.449 221 L N 0.561 121.801 121.223 0.029 0.000 2.042 221 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 221 L C 2.236 179.215 176.870 0.181 0.000 1.076 221 L CA 1.129 56.041 54.840 0.120 0.000 0.749 221 L CB -0.872 41.269 42.059 0.136 0.000 0.893 221 L HN 0.158 nan 8.230 nan 0.000 0.432 222 L N 0.066 121.337 121.223 0.079 0.000 2.645 222 L HA 0.142 4.479 4.340 -0.005 0.000 0.234 222 L C 1.132 178.024 176.870 0.037 0.000 1.165 222 L CA 0.090 54.950 54.840 0.032 0.000 0.944 222 L CB -1.499 40.552 42.059 -0.014 0.000 1.149 222 L HN 0.116 nan 8.230 nan 0.000 0.446 223 K N 1.467 121.908 120.400 0.068 0.000 2.416 223 K HA 0.361 4.678 4.320 -0.005 0.000 0.283 223 K C -2.532 174.120 176.600 0.086 0.000 1.037 223 K CA -1.202 55.123 56.287 0.065 0.000 0.995 223 K CB -1.237 nan 32.500 nan 0.000 0.938 223 K HN 0.144 nan 8.250 nan 0.000 0.475 224 P HA 0.146 nan 4.420 nan 0.000 0.275 224 P C -0.167 177.148 177.300 0.026 0.000 1.228 224 P CA -0.321 62.791 63.100 0.021 0.000 0.786 224 P CB 0.561 32.250 31.700 -0.018 0.000 0.927 225 T N 1.406 115.935 114.554 -0.041 0.000 2.946 225 T HA 0.013 4.360 4.350 -0.005 0.000 0.312 225 T C 0.539 175.027 174.700 -0.352 0.000 1.066 225 T CA 0.330 62.254 62.100 -0.293 0.000 1.138 225 T CB -0.056 68.636 68.868 -0.293 0.000 1.014 225 T HN 0.192 nan 8.240 nan 0.000 0.544 226 K N 2.545 122.612 120.400 -0.554 0.000 2.270 226 K HA 0.340 4.657 4.320 -0.005 0.000 0.276 226 K C 0.115 176.309 176.600 -0.676 0.000 1.023 226 K CA -0.395 55.614 56.287 -0.462 0.000 0.955 226 K CB 0.329 32.627 32.500 -0.337 0.000 0.975 226 K HN 0.503 nan 8.250 nan 0.000 0.471 227 I N 3.960 124.216 120.570 -0.523 0.000 2.328 227 I HA 0.264 4.431 4.170 -0.005 0.000 0.287 227 I C -0.206 175.694 176.117 -0.362 0.000 1.012 227 I CA -0.351 60.716 61.300 -0.388 0.000 1.195 227 I CB 1.000 38.872 38.000 -0.212 0.000 1.350 227 I HN 0.758 nan 8.210 nan 0.000 0.464 228 Y N 4.826 125.106 120.300 -0.033 0.000 2.470 228 Y HA 0.086 4.634 4.550 -0.003 0.000 0.284 228 Y C 1.574 177.459 175.900 -0.024 0.000 1.188 228 Y CA -0.046 58.049 58.100 -0.010 0.000 1.269 228 Y CB -0.243 38.218 38.460 0.000 0.000 1.094 228 Y HN 0.398 nan 8.280 nan 0.000 0.518 229 V N -0.042 119.906 119.914 0.056 0.000 2.229 229 V HA -0.293 3.824 4.120 -0.005 0.000 0.243 229 V C 2.328 178.448 176.094 0.042 0.000 1.042 229 V CA 1.887 64.207 62.300 0.034 0.000 1.000 229 V CB -0.315 31.504 31.823 -0.006 0.000 0.637 229 V HN 0.162 nan 8.190 nan 0.000 0.446 230 K N 0.090 120.510 120.400 0.033 0.000 2.020 230 K HA -0.163 4.154 4.320 -0.005 0.000 0.212 230 K C -0.074 176.555 176.600 0.048 0.000 1.050 230 K CA 2.220 58.529 56.287 0.037 0.000 0.929 230 K CB -1.604 30.914 32.500 0.029 0.000 0.714 230 K HN 0.413 nan 8.250 nan 0.000 0.443 231 P HA -0.171 nan 4.420 nan 0.000 0.215 231 P C 1.008 178.343 177.300 0.059 0.000 1.157 231 P CA 1.089 64.230 63.100 0.069 0.000 0.868 231 P CB -0.013 31.745 31.700 0.097 0.000 0.788 232 I N -1.423 119.184 120.570 0.062 0.000 2.361 232 I HA -0.167 4.000 4.170 -0.005 0.000 0.251 232 I C 2.211 178.344 176.117 0.027 0.000 1.133 232 I CA 1.393 62.715 61.300 0.038 0.000 1.413 232 I CB -1.432 36.587 38.000 0.032 0.000 1.073 232 I HN 0.002 nan 8.210 nan 0.000 0.424 233 L N 0.036 121.278 121.223 0.032 0.000 2.179 233 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 233 L C 2.479 179.369 176.870 0.033 0.000 1.096 233 L CA 0.726 55.583 54.840 0.029 0.000 0.779 233 L CB -0.439 41.640 42.059 0.035 0.000 0.922 233 L HN 0.178 nan 8.230 nan 0.000 0.443 234 E N 0.462 120.686 120.200 0.040 0.000 2.072 234 E HA -0.181 4.166 4.350 -0.005 0.000 0.190 234 E C 2.201 178.837 176.600 0.061 0.000 0.982 234 E CA 0.691 57.118 56.400 0.045 0.000 0.803 234 E CB -0.533 29.196 29.700 0.048 0.000 0.755 234 E HN 0.385 nan 8.360 nan 0.000 0.453 235 L N 0.916 122.180 121.223 0.068 0.000 1.980 235 L HA -0.296 4.041 4.340 -0.005 0.000 0.232 235 L C 2.596 179.526 176.870 0.100 0.000 1.092 235 L CA 1.690 56.587 54.840 0.094 0.000 0.808 235 L CB -0.522 41.562 42.059 0.042 0.000 0.908 235 L HN 0.118 nan 8.230 nan 0.000 0.442 236 L N -0.397 120.852 121.223 0.043 0.000 2.137 236 L HA -0.307 4.030 4.340 -0.005 0.000 0.213 236 L C 2.988 179.860 176.870 0.003 0.000 1.085 236 L CA 1.962 56.808 54.840 0.011 0.000 0.760 236 L CB -1.015 41.042 42.059 -0.005 0.000 0.893 236 L HN 0.410 nan 8.230 nan 0.000 0.434 237 K N -0.406 120.002 120.400 0.012 0.000 2.365 237 K HA -0.084 4.233 4.320 -0.005 0.000 0.199 237 K C 1.559 178.139 176.600 -0.034 0.000 1.045 237 K CA 1.686 57.970 56.287 -0.004 0.000 0.962 237 K CB -0.532 31.972 32.500 0.006 0.000 0.759 237 K HN 0.427 nan 8.250 nan 0.000 0.469 238 N N -1.265 117.416 118.700 -0.031 0.000 2.257 238 N HA 0.189 4.925 4.740 -0.005 0.000 0.200 238 N C -0.448 174.818 175.510 -0.405 0.000 1.163 238 N CA -0.000 52.938 53.050 -0.186 0.000 0.891 238 N CB 0.656 39.059 38.487 -0.141 0.000 1.067 238 N HN 0.657 nan 8.380 nan 0.000 0.497 239 H N -1.194 117.861 119.070 -0.026 0.000 2.977 239 H HA 0.275 4.825 4.556 -0.010 0.000 0.350 239 H C -1.074 174.206 175.328 -0.081 0.000 1.238 239 H CA -0.798 55.230 56.048 -0.033 0.000 1.124 239 H CB 1.182 30.935 29.762 -0.016 0.000 1.866 239 H HN -0.185 nan 8.280 nan 0.000 0.550 240 E N 1.742 121.962 120.200 0.035 0.000 2.180 240 E HA 0.240 4.587 4.350 -0.005 0.000 0.283 240 E C -1.050 175.348 176.600 -0.337 0.000 1.061 240 E CA -0.222 56.059 56.400 -0.198 0.000 0.861 240 E CB 0.619 30.190 29.700 -0.216 0.000 1.056 240 E HN 0.291 nan 8.360 nan 0.000 0.407 241 V N 6.510 126.185 119.914 -0.398 0.000 2.448 241 V HA 0.151 4.268 4.120 -0.005 0.000 0.295 241 V C -0.146 175.689 176.094 -0.432 0.000 1.025 241 V CA -0.522 61.591 62.300 -0.311 0.000 0.859 241 V CB 1.093 32.832 31.823 -0.139 0.000 0.988 241 V HN 0.674 nan 8.190 nan 0.000 0.431 242 Y N 2.769 122.972 120.300 -0.161 0.000 2.478 242 Y HA 0.569 5.119 4.550 0.001 0.000 0.261 242 Y C 1.339 177.161 175.900 -0.129 0.000 1.127 242 Y CA 0.513 58.512 58.100 -0.169 0.000 1.288 242 Y CB 0.842 39.090 38.460 -0.353 0.000 1.084 242 Y HN 0.739 nan 8.280 nan 0.000 0.530 243 G N -0.279 108.514 108.800 -0.011 0.000 2.489 243 G HA2 0.565 4.522 3.960 -0.005 0.000 0.291 243 G HA3 0.565 4.522 3.960 -0.005 0.000 0.291 243 G C -1.647 173.219 174.900 -0.057 0.000 1.487 243 G CA -0.969 44.111 45.100 -0.034 0.000 0.795 243 G HN -0.110 nan 8.290 nan 0.000 0.513 244 M N -0.082 119.485 119.600 -0.055 0.000 2.413 244 M HA 0.656 5.133 4.480 -0.005 0.000 0.287 244 M C -0.756 175.517 176.300 -0.046 0.000 1.186 244 M CA -0.735 54.529 55.300 -0.061 0.000 0.927 244 M CB 2.762 35.330 32.600 -0.053 0.000 1.715 244 M HN 1.055 nan 8.290 nan 0.000 0.478 245 A N 1.197 123.985 122.820 -0.054 0.000 2.353 245 A HA 0.604 4.921 4.320 -0.005 0.000 0.299 245 A C -1.569 176.039 177.584 0.040 0.000 1.089 245 A CA -0.505 51.519 52.037 -0.021 0.000 0.736 245 A CB 0.536 19.491 19.000 -0.075 0.000 1.195 245 A HN 0.852 nan 8.150 nan 0.000 0.447 246 H N 3.829 122.891 119.070 -0.013 0.000 2.934 246 H HA 0.313 4.865 4.556 -0.006 0.000 0.273 246 H C -0.172 175.201 175.328 0.076 0.000 1.121 246 H CA -1.051 55.020 56.048 0.038 0.000 1.451 246 H CB 0.157 29.963 29.762 0.073 0.000 1.469 246 H HN 0.416 nan 8.280 nan 0.000 0.476 247 I N 7.273 127.816 120.570 -0.044 0.000 2.357 247 I HA -0.015 4.152 4.170 -0.005 0.000 0.300 247 I C 1.140 177.167 176.117 -0.150 0.000 1.159 247 I CA 0.378 61.665 61.300 -0.021 0.000 1.339 247 I CB -1.242 36.839 38.000 0.135 0.000 1.458 247 I HN 0.722 nan 8.210 nan 0.000 0.577 248 T N 2.385 116.831 114.554 -0.180 0.000 2.121 248 T HA 0.420 4.767 4.350 -0.005 0.000 0.197 248 T C 0.858 175.545 174.700 -0.022 0.000 0.822 248 T CA -0.375 61.651 62.100 -0.124 0.000 1.195 248 T CB -0.476 68.303 68.868 -0.149 0.000 3.009 248 T HN 0.452 nan 8.240 nan 0.000 0.449 249 G N -0.198 108.598 108.800 -0.008 0.000 2.225 249 G HA2 0.378 4.335 3.960 -0.005 0.000 0.245 249 G HA3 0.378 4.335 3.960 -0.005 0.000 0.245 249 G C 1.152 176.050 174.900 -0.003 0.000 1.249 249 G CA 0.089 45.185 45.100 -0.006 0.000 0.919 249 G HN 1.885 nan 8.290 nan 0.000 0.486 250 G N 1.230 110.017 108.800 -0.021 0.000 2.159 250 G HA2 0.117 4.073 3.960 -0.005 0.000 0.256 250 G HA3 0.117 4.073 3.960 -0.005 0.000 0.256 250 G C 1.533 176.465 174.900 0.053 0.000 0.977 250 G CA 0.677 45.781 45.100 0.007 0.000 0.652 250 G HN 2.513 nan 8.290 nan 0.000 0.531 251 G N -0.160 108.669 108.800 0.049 0.000 2.629 251 G HA2 -0.238 3.718 3.960 -0.005 0.000 0.335 251 G HA3 -0.238 3.718 3.960 -0.005 0.000 0.335 251 G C 0.970 176.038 174.900 0.282 0.000 1.347 251 G CA 1.167 46.344 45.100 0.129 0.000 0.979 251 G HN 0.817 nan 8.290 nan 0.000 0.534 252 F N 0.110 120.135 119.950 0.126 0.000 2.134 252 F HA 0.094 4.620 4.527 -0.002 0.000 0.299 252 F C 2.989 178.815 175.800 0.044 0.000 1.097 252 F CA 1.268 59.316 58.000 0.079 0.000 1.264 252 F CB -0.951 38.143 39.000 0.157 0.000 1.001 252 F HN 0.260 nan 8.300 nan 0.000 0.479 253 I N -0.489 120.268 120.570 0.311 0.000 2.361 253 I HA -0.244 3.923 4.170 -0.005 0.000 0.251 253 I C 2.253 178.428 176.117 0.097 0.000 1.133 253 I CA 1.170 62.579 61.300 0.182 0.000 1.413 253 I CB -0.121 37.995 38.000 0.193 0.000 1.073 253 I HN -0.006 nan 8.210 nan 0.000 0.424 254 E N 0.361 120.616 120.200 0.091 0.000 2.102 254 E HA -0.026 4.321 4.350 -0.005 0.000 0.190 254 E C 1.756 178.373 176.600 0.028 0.000 0.971 254 E CA 0.928 57.358 56.400 0.049 0.000 0.821 254 E CB -0.065 29.660 29.700 0.043 0.000 0.777 254 E HN 0.392 nan 8.360 nan 0.000 0.460 255 N N -0.252 118.467 118.700 0.032 0.000 2.415 255 N HA 0.093 4.830 4.740 -0.005 0.000 0.174 255 N C 1.896 177.375 175.510 -0.052 0.000 1.048 255 N CA 0.286 53.338 53.050 0.002 0.000 0.895 255 N CB 0.576 39.075 38.487 0.019 0.000 1.036 255 N HN 0.178 nan 8.380 nan 0.000 0.449 256 I N 1.742 122.252 120.570 -0.100 0.000 2.193 256 I HA -0.081 4.086 4.170 -0.005 0.000 0.240 256 I C -0.713 175.332 176.117 -0.121 0.000 1.084 256 I CA 0.838 62.030 61.300 -0.180 0.000 1.365 256 I CB -1.372 36.430 38.000 -0.330 0.000 1.064 256 I HN -0.069 nan 8.210 nan 0.000 0.410 257 P HA -0.214 nan 4.420 nan 0.000 0.218 257 P C 1.493 178.766 177.300 -0.044 0.000 1.154 257 P CA 1.671 64.734 63.100 -0.060 0.000 0.872 257 P CB -0.130 31.550 31.700 -0.033 0.000 0.790 258 R N -0.843 119.637 120.500 -0.033 0.000 2.193 258 R HA -0.065 4.272 4.340 -0.005 0.000 0.229 258 R C 2.122 178.408 176.300 -0.023 0.000 1.110 258 R CA 1.489 57.577 56.100 -0.020 0.000 0.988 258 R CB -0.525 29.770 30.300 -0.009 0.000 0.871 258 R HN 0.351 nan 8.270 nan 0.000 0.458 259 M N -1.082 118.496 119.600 -0.037 0.000 2.541 259 M HA 0.140 4.617 4.480 -0.005 0.000 0.252 259 M C -0.319 175.962 176.300 -0.033 0.000 1.125 259 M CA 0.619 55.898 55.300 -0.035 0.000 1.091 259 M CB 0.367 32.937 32.600 -0.050 0.000 1.420 259 M HN -0.194 nan 8.290 nan 0.000 0.486 260 L N 3.412 124.611 121.223 -0.040 0.000 2.257 260 L HA 0.514 4.851 4.340 -0.005 0.000 0.290 260 L C -1.868 174.988 176.870 -0.024 0.000 1.044 260 L CA -2.462 52.356 54.840 -0.037 0.000 0.810 260 L CB 0.231 42.257 42.059 -0.056 0.000 1.193 260 L HN 0.009 nan 8.230 nan 0.000 0.425 261 P HA 0.115 nan 4.420 nan 0.000 0.286 261 P C -0.240 177.051 177.300 -0.015 0.000 1.278 261 P CA -0.312 62.782 63.100 -0.009 0.000 0.785 261 P CB 0.244 31.943 31.700 -0.001 0.000 1.269 262 E N -1.311 118.882 120.200 -0.012 0.000 2.338 262 E HA 0.418 4.765 4.350 -0.005 0.000 0.272 262 E C 1.194 177.784 176.600 -0.017 0.000 1.029 262 E CA -0.090 56.302 56.400 -0.014 0.000 0.872 262 E CB -0.742 28.952 29.700 -0.010 0.000 1.015 262 E HN 0.845 nan 8.360 nan 0.000 0.417 263 G N 1.066 109.854 108.800 -0.020 0.000 2.199 263 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.254 263 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.254 263 G C 0.389 175.271 174.900 -0.030 0.000 0.982 263 G CA 0.256 45.342 45.100 -0.023 0.000 0.632 263 G HN 0.855 nan 8.290 nan 0.000 0.529 264 I N 1.361 121.912 120.570 -0.032 0.000 2.378 264 I HA 0.646 4.813 4.170 -0.005 0.000 0.291 264 I C 0.901 176.988 176.117 -0.049 0.000 0.992 264 I CA -0.337 60.939 61.300 -0.040 0.000 1.154 264 I CB 1.766 39.745 38.000 -0.035 0.000 1.315 264 I HN 0.182 nan 8.210 nan 0.000 0.448 265 G N 3.825 112.589 108.800 -0.060 0.000 2.932 265 G HA2 0.872 4.829 3.960 -0.005 0.000 0.283 265 G HA3 0.872 4.829 3.960 -0.005 0.000 0.283 265 G C -1.584 173.253 174.900 -0.105 0.000 1.336 265 G CA -0.718 44.337 45.100 -0.076 0.000 1.056 265 G HN 0.740 nan 8.290 nan 0.000 0.522 266 A N -1.591 121.143 122.820 -0.142 0.000 2.414 266 A HA 0.848 5.165 4.320 -0.005 0.000 0.306 266 A C -0.394 177.055 177.584 -0.225 0.000 1.054 266 A CA 0.109 52.031 52.037 -0.192 0.000 0.724 266 A CB 1.395 20.241 19.000 -0.257 0.000 1.267 266 A HN 1.477 nan 8.150 nan 0.000 0.418 267 E N 2.274 122.351 120.200 -0.205 0.000 2.129 267 E HA 0.585 4.932 4.350 -0.005 0.000 0.268 267 E C -0.980 175.488 176.600 -0.220 0.000 0.900 267 E CA -0.643 55.641 56.400 -0.194 0.000 0.755 267 E CB 0.895 30.531 29.700 -0.106 0.000 1.117 267 E HN 0.539 nan 8.360 nan 0.000 0.410 268 I N 2.023 122.408 120.570 -0.309 0.000 2.336 268 I HA 0.279 4.445 4.170 -0.005 0.000 0.292 268 I C 0.435 176.589 176.117 0.061 0.000 0.991 268 I CA -1.015 60.158 61.300 -0.211 0.000 1.227 268 I CB 1.532 39.254 38.000 -0.463 0.000 1.366 268 I HN 0.835 nan 8.210 nan 0.000 0.466 269 E N 6.534 126.840 120.200 0.177 0.000 1.986 269 E HA 0.246 4.592 4.350 -0.005 0.000 0.264 269 E C 0.510 177.334 176.600 0.374 0.000 1.023 269 E CA -0.373 56.160 56.400 0.222 0.000 0.834 269 E CB 0.488 30.276 29.700 0.147 0.000 1.111 269 E HN 0.585 nan 8.360 nan 0.000 0.417 270 L N 3.087 124.513 121.223 0.339 0.000 2.211 270 L HA -0.189 4.148 4.340 -0.005 0.000 0.216 270 L C 1.883 178.689 176.870 -0.106 0.000 1.092 270 L CA 1.571 56.548 54.840 0.228 0.000 0.767 270 L CB -0.144 42.000 42.059 0.142 0.000 0.894 270 L HN 0.698 nan 8.230 nan 0.000 0.437 271 G N -1.776 107.027 108.800 0.005 0.000 3.189 271 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.225 271 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.225 271 G C 1.465 176.375 174.900 0.017 0.000 1.159 271 G CA 0.532 45.588 45.100 -0.073 0.000 0.763 271 G HN 0.427 nan 8.290 nan 0.000 0.549 272 S N -0.388 115.445 115.700 0.221 0.000 2.489 272 S HA 0.123 4.590 4.470 -0.005 0.000 0.228 272 S C 0.719 175.559 174.600 0.400 0.000 0.995 272 S CA -0.001 58.386 58.200 0.312 0.000 0.934 272 S CB -0.259 63.161 63.200 0.368 0.000 0.771 272 S HN 0.626 nan 8.310 nan 0.000 0.522 273 W N 0.526 121.878 121.300 0.087 0.000 3.032 273 W HA 0.713 5.369 4.660 -0.006 0.000 0.341 273 W C -0.880 175.684 176.519 0.075 0.000 1.202 273 W CA -1.310 56.085 57.345 0.084 0.000 1.132 273 W CB 0.942 30.465 29.460 0.105 0.000 1.465 273 W HN -0.149 nan 8.180 nan 0.000 0.576 274 K N 2.816 123.246 120.400 0.050 0.000 2.285 274 K HA 0.437 4.754 4.320 -0.005 0.000 0.286 274 K C -0.880 175.699 176.600 -0.035 0.000 1.072 274 K CA -0.410 55.849 56.287 -0.046 0.000 0.913 274 K CB -0.189 32.353 32.500 0.069 0.000 1.067 274 K HN 0.562 nan 8.250 nan 0.000 0.479 275 I N 5.017 125.487 120.570 -0.167 0.000 2.325 275 I HA 0.185 4.352 4.170 -0.005 0.000 0.291 275 I C 0.484 176.657 176.117 0.093 0.000 1.019 275 I CA -0.755 60.527 61.300 -0.030 0.000 1.302 275 I CB 1.531 39.433 38.000 -0.164 0.000 1.401 275 I HN 0.656 nan 8.210 nan 0.000 0.485 276 Q N 8.115 128.070 119.800 0.258 0.000 2.386 276 Q HA 0.029 4.366 4.340 -0.005 0.000 0.282 276 Q C -1.587 174.421 176.000 0.014 0.000 1.050 276 Q CA -0.742 55.128 55.803 0.111 0.000 0.918 276 Q CB 0.058 28.822 28.738 0.043 0.000 1.266 276 Q HN 0.360 nan 8.270 nan 0.000 0.423 277 P HA -0.180 nan 4.420 nan 0.000 0.219 277 P C 0.743 177.950 177.300 -0.155 0.000 1.146 277 P CA 0.864 63.915 63.100 -0.081 0.000 0.808 277 P CB 0.144 31.805 31.700 -0.066 0.000 0.779 278 I N -2.023 118.381 120.570 -0.276 0.000 2.394 278 I HA -0.196 3.971 4.170 -0.005 0.000 0.251 278 I C 1.701 177.529 176.117 -0.481 0.000 1.136 278 I CA 1.336 62.398 61.300 -0.397 0.000 1.425 278 I CB -0.448 37.242 38.000 -0.515 0.000 1.079 278 I HN -0.229 nan 8.210 nan 0.000 0.425 279 F N 0.160 119.948 119.950 -0.271 0.000 2.186 279 F HA -0.155 4.370 4.527 -0.004 0.000 0.299 279 F C 2.706 178.316 175.800 -0.317 0.000 1.090 279 F CA 1.390 59.164 58.000 -0.376 0.000 1.307 279 F CB -1.316 37.486 39.000 -0.330 0.000 1.019 279 F HN -0.030 nan 8.300 nan 0.000 0.489 280 S N 0.716 116.374 115.700 -0.071 0.000 2.351 280 S HA -0.218 4.249 4.470 -0.005 0.000 0.220 280 S C 2.100 176.627 174.600 -0.121 0.000 1.035 280 S CA 1.323 59.465 58.200 -0.096 0.000 1.031 280 S CB -0.861 62.292 63.200 -0.077 0.000 0.928 280 S HN 0.313 nan 8.310 nan 0.000 0.433 281 L N 1.549 122.690 121.223 -0.137 0.000 1.965 281 L HA -0.228 4.109 4.340 -0.005 0.000 0.226 281 L C 2.242 179.013 176.870 -0.165 0.000 1.083 281 L CA 1.762 56.516 54.840 -0.143 0.000 0.790 281 L CB -0.567 41.399 42.059 -0.156 0.000 0.898 281 L HN 0.284 nan 8.230 nan 0.000 0.439 282 L N -0.838 120.252 121.223 -0.222 0.000 2.085 282 L HA -0.381 3.956 4.340 -0.005 0.000 0.218 282 L C 2.705 179.472 176.870 -0.172 0.000 1.080 282 L CA 2.194 56.887 54.840 -0.245 0.000 0.776 282 L CB -0.460 41.338 42.059 -0.435 0.000 0.891 282 L HN 0.551 nan 8.230 nan 0.000 0.437 283 Q N -0.961 118.743 119.800 -0.159 0.000 2.062 283 Q HA -0.193 4.144 4.340 -0.005 0.000 0.196 283 Q C 2.364 178.312 176.000 -0.086 0.000 0.967 283 Q CA 1.588 57.326 55.803 -0.109 0.000 0.832 283 Q CB 0.006 28.675 28.738 -0.114 0.000 0.899 283 Q HN 0.573 nan 8.270 nan 0.000 0.442 284 E N 0.107 120.253 120.200 -0.090 0.000 2.012 284 E HA -0.167 4.180 4.350 -0.005 0.000 0.197 284 E C 1.944 178.500 176.600 -0.074 0.000 1.007 284 E CA 1.702 58.058 56.400 -0.074 0.000 0.816 284 E CB -1.346 28.311 29.700 -0.072 0.000 0.762 284 E HN 0.261 nan 8.360 nan 0.000 0.451 285 V N 0.983 120.841 119.914 -0.093 0.000 2.252 285 V HA -0.159 3.958 4.120 -0.005 0.000 0.249 285 V C 2.746 178.793 176.094 -0.078 0.000 1.056 285 V CA 2.277 64.519 62.300 -0.097 0.000 1.022 285 V CB -0.848 30.895 31.823 -0.134 0.000 0.641 285 V HN 0.669 nan 8.190 nan 0.000 0.445 286 G N -1.940 106.815 108.800 -0.075 0.000 2.920 286 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.208 286 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.208 286 G C 0.890 175.770 174.900 -0.034 0.000 1.159 286 G CA 0.429 45.500 45.100 -0.049 0.000 0.784 286 G HN 0.508 nan 8.290 nan 0.000 0.535 287 K N -1.483 118.893 120.400 -0.039 0.000 3.069 287 K HA -0.148 4.169 4.320 -0.005 0.000 0.267 287 K C 0.188 176.776 176.600 -0.020 0.000 1.082 287 K CA 0.128 56.397 56.287 -0.030 0.000 0.782 287 K CB -1.719 30.766 32.500 -0.024 0.000 1.230 287 K HN 0.369 nan 8.250 nan 0.000 0.488 288 L N -0.033 121.177 121.223 -0.022 0.000 2.439 288 L HA 0.221 4.558 4.340 -0.005 0.000 0.261 288 L C 1.015 177.877 176.870 -0.014 0.000 1.153 288 L CA -0.405 54.432 54.840 -0.006 0.000 0.808 288 L CB 0.989 43.056 42.059 0.014 0.000 1.126 288 L HN -0.005 nan 8.230 nan 0.000 0.460 289 E N -0.367 119.831 120.200 -0.002 0.000 2.319 289 E HA -0.004 4.343 4.350 -0.005 0.000 0.268 289 E C 0.717 177.312 176.600 -0.009 0.000 1.050 289 E CA -0.229 56.168 56.400 -0.005 0.000 0.878 289 E CB 1.712 31.415 29.700 0.005 0.000 1.066 289 E HN 0.738 nan 8.360 nan 0.000 0.406 290 E N 1.485 121.677 120.200 -0.013 0.000 2.150 290 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 290 E C 2.183 178.826 176.600 0.072 0.000 0.985 290 E CA 1.575 57.971 56.400 -0.006 0.000 0.814 290 E CB -0.136 29.566 29.700 0.003 0.000 0.752 290 E HN 0.391 nan 8.360 nan 0.000 0.466 291 K N 1.464 121.887 120.400 0.038 0.000 2.026 291 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 291 K C 1.806 178.467 176.600 0.101 0.000 1.048 291 K CA 1.678 58.001 56.287 0.059 0.000 0.929 291 K CB -0.996 31.528 32.500 0.040 0.000 0.713 291 K HN 0.390 nan 8.250 nan 0.000 0.439 292 E N -0.115 120.122 120.200 0.062 0.000 2.035 292 E HA -0.215 4.132 4.350 -0.005 0.000 0.204 292 E C 2.350 178.989 176.600 0.064 0.000 1.025 292 E CA 1.630 58.063 56.400 0.054 0.000 0.835 292 E CB -0.257 29.466 29.700 0.039 0.000 0.764 292 E HN 0.347 nan 8.360 nan 0.000 0.457 293 M N -0.155 119.479 119.600 0.056 0.000 2.103 293 M HA -0.206 4.271 4.480 -0.005 0.000 0.255 293 M C 2.127 178.422 176.300 -0.008 0.000 1.074 293 M CA 1.575 56.917 55.300 0.069 0.000 1.090 293 M CB -0.932 31.594 32.600 -0.124 0.000 1.325 293 M HN 0.100 nan 8.290 nan 0.000 0.403 294 F N -0.495 119.438 119.950 -0.029 0.000 2.802 294 F HA -0.052 4.473 4.527 -0.004 0.000 0.300 294 F C 1.829 177.644 175.800 0.024 0.000 1.168 294 F CA 0.706 58.671 58.000 -0.059 0.000 1.433 294 F CB -0.756 38.195 39.000 -0.082 0.000 1.115 294 F HN 0.319 nan 8.300 nan 0.000 0.582 295 N N -0.759 118.035 118.700 0.157 0.000 2.187 295 N HA 0.239 4.975 4.740 -0.005 0.000 0.212 295 N C 1.208 176.706 175.510 -0.020 0.000 1.152 295 N CA 0.150 53.257 53.050 0.095 0.000 0.872 295 N CB 0.447 38.983 38.487 0.082 0.000 1.025 295 N HN 0.129 nan 8.380 nan 0.000 0.514 296 I N -1.577 118.926 120.570 -0.111 0.000 4.079 296 I HA 0.212 4.379 4.170 -0.005 0.000 0.276 296 I C -0.569 175.258 176.117 -0.484 0.000 1.146 296 I CA -0.002 61.074 61.300 -0.374 0.000 1.324 296 I CB 0.131 37.744 38.000 -0.645 0.000 1.638 296 I HN -0.155 nan 8.210 nan 0.000 0.436 297 F N 2.786 122.690 119.950 -0.077 0.000 2.399 297 F HA 0.203 4.726 4.527 -0.006 0.000 0.328 297 F C 1.361 177.003 175.800 -0.264 0.000 1.084 297 F CA -0.787 57.139 58.000 -0.124 0.000 1.053 297 F CB 0.328 39.257 39.000 -0.118 0.000 1.209 297 F HN 0.053 nan 8.300 nan 0.000 0.502 298 N N 0.888 119.534 118.700 -0.091 0.000 2.331 298 N HA -0.150 4.587 4.740 -0.005 0.000 0.180 298 N C 0.578 175.774 175.510 -0.523 0.000 1.019 298 N CA 0.992 53.919 53.050 -0.204 0.000 0.881 298 N CB -0.148 38.295 38.487 -0.074 0.000 0.972 298 N HN 0.545 nan 8.380 nan 0.000 0.435 299 M N -1.266 117.701 119.600 -1.055 0.000 2.653 299 M HA -0.149 4.328 4.480 -0.005 0.000 0.203 299 M C 0.999 177.034 176.300 -0.442 0.000 0.502 299 M CA 1.045 55.605 55.300 -1.233 0.000 0.601 299 M CB -2.273 29.814 32.600 -0.855 0.000 2.228 299 M HN 0.764 nan 8.290 nan 0.000 0.711 300 G N -0.930 107.674 108.800 -0.328 0.000 2.195 300 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.224 300 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.224 300 G C 0.020 175.013 174.900 0.155 0.000 0.990 300 G CA 0.034 45.250 45.100 0.193 0.000 0.639 300 G HN 0.480 nan 8.290 nan 0.000 0.514 301 I N 1.820 122.385 120.570 -0.009 0.000 2.410 301 I HA 0.461 4.628 4.170 -0.005 0.000 0.286 301 I C 1.475 177.624 176.117 0.054 0.000 1.009 301 I CA 0.305 61.601 61.300 -0.008 0.000 1.111 301 I CB 0.951 38.873 38.000 -0.130 0.000 1.262 301 I HN 0.080 nan 8.210 nan 0.000 0.443 302 G N 6.202 115.066 108.800 0.107 0.000 2.494 302 G HA2 0.073 4.030 3.960 -0.005 0.000 0.216 302 G HA3 0.073 4.030 3.960 -0.005 0.000 0.216 302 G C 0.496 175.466 174.900 0.117 0.000 1.140 302 G CA 0.196 45.462 45.100 0.276 0.000 0.801 302 G HN 0.511 nan 8.290 nan 0.000 0.536 303 M N 0.239 119.721 119.600 -0.196 0.000 2.413 303 M HA 0.588 5.065 4.480 -0.005 0.000 0.287 303 M C -2.209 173.958 176.300 -0.221 0.000 1.186 303 M CA -0.565 54.601 55.300 -0.224 0.000 0.927 303 M CB 2.603 34.917 32.600 -0.477 0.000 1.715 303 M HN -0.195 nan 8.290 nan 0.000 0.478 304 V N 3.793 123.601 119.914 -0.176 0.000 2.555 304 V HA 0.800 4.916 4.120 -0.005 0.000 0.302 304 V C -1.150 174.846 176.094 -0.163 0.000 1.038 304 V CA -0.741 61.434 62.300 -0.207 0.000 0.887 304 V CB 1.790 33.437 31.823 -0.294 0.000 0.991 304 V HN 0.682 nan 8.190 nan 0.000 0.434 305 V N 4.177 124.000 119.914 -0.151 0.000 2.524 305 V HA 0.858 4.975 4.120 -0.005 0.000 0.297 305 V C 0.151 176.181 176.094 -0.108 0.000 1.035 305 V CA -0.299 61.931 62.300 -0.115 0.000 0.867 305 V CB 1.537 33.301 31.823 -0.099 0.000 1.004 305 V HN 1.192 nan 8.190 nan 0.000 0.426 306 A N 5.834 128.593 122.820 -0.101 0.000 2.440 306 A HA 0.734 5.051 4.320 -0.005 0.000 0.251 306 A C -0.334 177.196 177.584 -0.090 0.000 1.089 306 A CA 0.008 51.978 52.037 -0.111 0.000 0.779 306 A CB 0.970 19.896 19.000 -0.123 0.000 1.022 306 A HN 1.323 nan 8.150 nan 0.000 0.492 307 V N 1.491 121.339 119.914 -0.111 0.000 3.159 307 V HA 0.429 4.545 4.120 -0.005 0.000 0.308 307 V C 0.325 176.411 176.094 -0.013 0.000 1.190 307 V CA -0.798 61.498 62.300 -0.006 0.000 1.037 307 V CB 2.377 34.193 31.823 -0.011 0.000 1.060 307 V HN 0.991 nan 8.190 nan 0.000 0.437 308 K N 0.707 121.195 120.400 0.146 0.000 2.180 308 K HA 0.426 4.743 4.320 -0.005 0.000 0.251 308 K C 1.279 177.948 176.600 0.115 0.000 1.014 308 K CA 0.836 57.253 56.287 0.218 0.000 0.913 308 K CB 1.347 33.979 32.500 0.220 0.000 1.008 308 K HN 1.075 nan 8.250 nan 0.000 0.490 309 E N 0.360 120.601 120.200 0.069 0.000 2.158 309 E HA -0.079 4.268 4.350 -0.005 0.000 0.191 309 E C 2.158 178.774 176.600 0.028 0.000 0.982 309 E CA 1.636 58.054 56.400 0.029 0.000 0.823 309 E CB -1.147 28.553 29.700 0.001 0.000 0.766 309 E HN 0.835 nan 8.360 nan 0.000 0.468 310 E N 1.252 121.475 120.200 0.039 0.000 2.338 310 E HA -0.148 4.199 4.350 -0.005 0.000 0.197 310 E C 1.612 178.243 176.600 0.052 0.000 1.007 310 E CA 1.287 57.712 56.400 0.043 0.000 0.849 310 E CB -0.394 29.337 29.700 0.050 0.000 0.774 310 E HN 0.668 nan 8.360 nan 0.000 0.506 311 D N -1.127 119.305 120.400 0.054 0.000 2.422 311 D HA 0.241 4.878 4.640 -0.005 0.000 0.218 311 D C 2.240 178.515 176.300 -0.042 0.000 1.047 311 D CA 0.813 54.833 54.000 0.032 0.000 0.885 311 D CB -0.054 40.786 40.800 0.066 0.000 1.035 311 D HN 0.400 nan 8.370 nan 0.000 0.502 312 A N 1.590 124.397 122.820 -0.022 0.000 2.001 312 A HA -0.312 4.005 4.320 -0.005 0.000 0.224 312 A C 2.267 179.825 177.584 -0.043 0.000 1.203 312 A CA 2.084 54.100 52.037 -0.035 0.000 0.667 312 A CB -0.481 18.513 19.000 -0.010 0.000 0.823 312 A HN 0.176 nan 8.150 nan 0.000 0.473 313 K N -1.131 119.254 120.400 -0.026 0.000 2.242 313 K HA 0.033 4.350 4.320 -0.005 0.000 0.200 313 K C 1.587 178.175 176.600 -0.021 0.000 1.050 313 K CA 0.942 57.221 56.287 -0.014 0.000 0.981 313 K CB -0.570 31.933 32.500 0.004 0.000 0.795 313 K HN 0.764 nan 8.250 nan 0.000 0.477 314 D N 1.172 121.554 120.400 -0.030 0.000 2.077 314 D HA -0.040 4.597 4.640 -0.005 0.000 0.196 314 D C 1.880 178.122 176.300 -0.098 0.000 0.986 314 D CA 1.075 55.063 54.000 -0.020 0.000 0.829 314 D CB -0.502 40.333 40.800 0.058 0.000 0.983 314 D HN 0.131 nan 8.370 nan 0.000 0.453 315 I N 0.745 121.158 120.570 -0.261 0.000 2.181 315 I HA -0.298 3.868 4.170 -0.005 0.000 0.247 315 I C 2.325 178.373 176.117 -0.114 0.000 1.081 315 I CA 0.952 62.077 61.300 -0.293 0.000 1.340 315 I CB -0.113 37.706 38.000 -0.301 0.000 1.036 315 I HN -0.104 nan 8.210 nan 0.000 0.417 316 V N 0.555 120.426 119.914 -0.071 0.000 2.469 316 V HA -0.347 3.769 4.120 -0.005 0.000 0.251 316 V C 2.882 178.974 176.094 -0.003 0.000 1.064 316 V CA 2.544 64.829 62.300 -0.025 0.000 1.066 316 V CB -1.278 30.540 31.823 -0.007 0.000 0.667 316 V HN 0.610 nan 8.190 nan 0.000 0.461 317 R N -0.506 119.994 120.500 -0.001 0.000 2.189 317 R HA 0.231 4.568 4.340 -0.005 0.000 0.203 317 R C 2.053 178.370 176.300 0.029 0.000 1.012 317 R CA 1.095 57.207 56.100 0.020 0.000 1.015 317 R CB -0.868 29.447 30.300 0.024 0.000 0.938 317 R HN 0.548 nan 8.270 nan 0.000 0.472 318 L N 0.257 121.497 121.223 0.027 0.000 2.046 318 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 318 L C 2.348 179.244 176.870 0.043 0.000 1.077 318 L CA 1.626 56.496 54.840 0.050 0.000 0.747 318 L CB -0.178 41.929 42.059 0.080 0.000 0.896 318 L HN 0.377 nan 8.230 nan 0.000 0.432 319 L N -0.546 120.694 121.223 0.028 0.000 2.056 319 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 319 L C 2.640 179.540 176.870 0.050 0.000 1.078 319 L CA 1.296 56.159 54.840 0.038 0.000 0.749 319 L CB -0.647 41.427 42.059 0.024 0.000 0.901 319 L HN 0.317 nan 8.230 nan 0.000 0.433 320 E N 0.064 120.291 120.200 0.045 0.000 2.208 320 E HA -0.196 4.150 4.350 -0.005 0.000 0.193 320 E C 1.831 178.458 176.600 0.046 0.000 0.988 320 E CA 0.836 57.266 56.400 0.049 0.000 0.828 320 E CB -0.037 29.690 29.700 0.045 0.000 0.763 320 E HN 0.594 nan 8.360 nan 0.000 0.478 321 E N 0.555 120.781 120.200 0.043 0.000 2.347 321 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 321 E C 1.816 178.441 176.600 0.042 0.000 1.008 321 E CA 0.415 56.839 56.400 0.040 0.000 0.852 321 E CB 0.129 29.853 29.700 0.041 0.000 0.783 321 E HN 0.044 nan 8.360 nan 0.000 0.505 322 Q N -0.662 119.166 119.800 0.048 0.000 2.269 322 Q HA 0.038 4.375 4.340 -0.005 0.000 0.201 322 Q C 1.163 177.193 176.000 0.051 0.000 0.946 322 Q CA 1.122 56.955 55.803 0.050 0.000 0.877 322 Q CB 0.740 29.513 28.738 0.058 0.000 0.963 322 Q HN 0.359 nan 8.270 nan 0.000 0.472 323 G N -0.788 108.045 108.800 0.055 0.000 2.151 323 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.140 323 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.140 323 G C -0.284 174.659 174.900 0.072 0.000 1.020 323 G CA -0.313 44.820 45.100 0.055 0.000 0.688 323 G HN 0.109 nan 8.290 nan 0.000 0.500 324 E N 0.250 120.501 120.200 0.086 0.000 2.243 324 E HA 0.660 5.007 4.350 -0.005 0.000 0.260 324 E C -0.456 176.206 176.600 0.103 0.000 0.985 324 E CA -0.347 56.123 56.400 0.117 0.000 0.858 324 E CB 1.348 31.135 29.700 0.144 0.000 1.210 324 E HN 0.043 nan 8.360 nan 0.000 0.411 325 T N 0.891 115.519 114.554 0.124 0.000 2.788 325 T HA 0.598 4.945 4.350 -0.005 0.000 0.296 325 T C -0.700 174.062 174.700 0.103 0.000 1.009 325 T CA -0.498 61.668 62.100 0.111 0.000 0.949 325 T CB 0.688 69.632 68.868 0.126 0.000 0.946 325 T HN 0.448 nan 8.240 nan 0.000 0.453 326 A N 4.434 127.301 122.820 0.077 0.000 2.356 326 A HA 0.850 5.167 4.320 -0.005 0.000 0.310 326 A C -0.487 177.129 177.584 0.053 0.000 1.075 326 A CA -0.976 51.091 52.037 0.051 0.000 0.746 326 A CB 1.216 20.232 19.000 0.026 0.000 1.221 326 A HN 0.620 nan 8.150 nan 0.000 0.443 327 R N 2.115 122.645 120.500 0.051 0.000 2.575 327 R HA 0.395 4.732 4.340 -0.005 0.000 0.293 327 R C -1.306 175.017 176.300 0.039 0.000 0.983 327 R CA -0.686 55.458 56.100 0.073 0.000 0.887 327 R CB 1.832 32.222 30.300 0.152 0.000 1.184 327 R HN 0.708 nan 8.270 nan 0.000 0.445 328 I N 3.021 123.616 120.570 0.040 0.000 2.581 328 I HA -0.098 4.069 4.170 -0.005 0.000 0.285 328 I C 1.296 177.437 176.117 0.039 0.000 1.129 328 I CA 0.423 61.734 61.300 0.017 0.000 1.397 328 I CB 0.402 38.413 38.000 0.017 0.000 1.399 328 I HN 0.532 nan 8.210 nan 0.000 0.537 329 I N 5.039 125.599 120.570 -0.017 0.000 3.968 329 I HA 0.356 4.523 4.170 -0.005 0.000 0.328 329 I C 0.924 177.019 176.117 -0.037 0.000 1.290 329 I CA 0.429 61.717 61.300 -0.020 0.000 1.163 329 I CB -0.115 37.768 38.000 -0.194 0.000 1.024 329 I HN 0.734 nan 8.210 nan 0.000 0.413 330 G N -1.073 107.694 108.800 -0.056 0.000 2.398 330 G HA2 0.445 4.402 3.960 -0.005 0.000 0.251 330 G HA3 0.445 4.402 3.960 -0.005 0.000 0.251 330 G C -1.063 173.784 174.900 -0.089 0.000 1.277 330 G CA -0.598 44.456 45.100 -0.077 0.000 0.927 330 G HN -0.033 nan 8.290 nan 0.000 0.477 331 R N -1.684 118.748 120.500 -0.113 0.000 2.741 331 R HA 0.789 5.126 4.340 -0.005 0.000 0.276 331 R C -0.603 175.636 176.300 -0.101 0.000 1.028 331 R CA -0.067 55.980 56.100 -0.089 0.000 0.865 331 R CB 0.988 31.252 30.300 -0.060 0.000 1.268 331 R HN 1.694 nan 8.270 nan 0.000 0.475 332 T N -0.714 113.795 114.554 -0.074 0.000 2.799 332 T HA 0.722 5.069 4.350 -0.005 0.000 0.286 332 T C 0.423 175.081 174.700 -0.069 0.000 0.973 332 T CA -0.390 61.667 62.100 -0.071 0.000 1.035 332 T CB 0.970 69.816 68.868 -0.036 0.000 0.932 332 T HN 0.887 nan 8.240 nan 0.000 0.469 333 V N 0.770 120.641 119.914 -0.071 0.000 3.158 333 V HA 0.669 4.786 4.120 -0.005 0.000 0.311 333 V C -0.560 175.500 176.094 -0.056 0.000 1.181 333 V CA -1.752 60.510 62.300 -0.063 0.000 1.054 333 V CB 1.608 33.396 31.823 -0.059 0.000 1.085 333 V HN 1.036 nan 8.190 nan 0.000 0.446 334 Q N 1.322 121.093 119.800 -0.049 0.000 2.313 334 Q HA 0.709 5.046 4.340 -0.005 0.000 0.266 334 Q C 0.315 176.292 176.000 -0.038 0.000 0.989 334 Q CA 0.344 56.122 55.803 -0.042 0.000 0.890 334 Q CB 0.892 29.608 28.738 -0.037 0.000 1.200 334 Q HN 1.806 nan 8.270 nan 0.000 0.396 335 G N 0.782 109.561 108.800 -0.035 0.000 2.366 335 G HA2 0.418 4.375 3.960 -0.005 0.000 0.190 335 G HA3 0.418 4.375 3.960 -0.005 0.000 0.190 335 G C -1.782 173.099 174.900 -0.032 0.000 1.299 335 G CA -0.405 44.675 45.100 -0.032 0.000 1.056 335 G HN 1.193 nan 8.290 nan 0.000 0.468 336 A N -1.409 121.392 122.820 -0.033 0.000 2.566 336 A HA 1.075 5.392 4.320 -0.005 0.000 0.297 336 A C 0.883 178.445 177.584 -0.036 0.000 1.059 336 A CA 1.386 53.404 52.037 -0.031 0.000 0.691 336 A CB 0.973 19.962 19.000 -0.019 0.000 1.282 336 A HN 2.917 nan 8.150 nan 0.000 0.401 337 G N -0.409 108.366 108.800 -0.042 0.000 2.509 337 G HA2 0.179 4.135 3.960 -0.005 0.000 0.259 337 G HA3 0.179 4.135 3.960 -0.005 0.000 0.259 337 G C -0.284 174.564 174.900 -0.087 0.000 1.169 337 G CA 0.075 45.148 45.100 -0.045 0.000 0.953 337 G HN 1.984 nan 8.290 nan 0.000 0.563 338 V N 1.206 121.066 119.914 -0.090 0.000 2.709 338 V HA 0.792 4.909 4.120 -0.005 0.000 0.308 338 V C 0.141 176.129 176.094 -0.178 0.000 1.062 338 V CA 0.227 62.407 62.300 -0.199 0.000 0.901 338 V CB 1.933 33.611 31.823 -0.243 0.000 1.003 338 V HN 1.611 nan 8.190 nan 0.000 0.425 339 T N 1.084 115.461 114.554 -0.294 0.000 2.912 339 T HA 0.811 5.158 4.350 -0.005 0.000 0.299 339 T C -0.963 173.534 174.700 -0.339 0.000 1.052 339 T CA -0.499 61.504 62.100 -0.161 0.000 0.996 339 T CB 1.667 70.499 68.868 -0.059 0.000 1.070 339 T HN 0.163 nan 8.240 nan 0.000 0.465 340 F N 0.609 120.532 119.950 -0.045 0.000 2.518 340 F HA 0.855 5.381 4.527 -0.002 0.000 0.338 340 F C 1.037 176.835 175.800 -0.004 0.000 1.065 340 F CA -0.415 57.565 58.000 -0.033 0.000 1.012 340 F CB 0.928 39.884 39.000 -0.073 0.000 1.297 340 F HN 1.047 nan 8.300 nan 0.000 0.489 341 N N 0.000 118.833 118.700 0.221 0.000 1.763 341 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 341 N CA 0.000 53.127 53.050 0.128 0.000 0.885 341 N CB 0.000 nan 38.487 nan 0.000 1.341 341 N HN 0.000 nan 8.380 nan 0.000 0.667