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 3gba_1_B DATA FIRST_RESID 1 DATA SEQUENCE GANRTLIVTT ILEEPYVMYR KSDKPLYGND RFEGYCLDLL KELSNILGFL DATA SEQUENCE YDVKLVPDGK YGAQNDKGEW NGMVKELIDH RADLAVAPLT ITYVREKVID DATA SEQUENCE FSKPFMTLGI SILYRKGTPI DSADDLAKQT KIEYGAVRDG STMTFFKKSK DATA SEQUENCE ISTYEKMWAF MSSRQQSALV KNSDEGIQRV LTTDYALLME STSIEYVTQR DATA SEQUENCE NcNLTQIGGL IDSKGYGVGT PIGSPYRDKI TIAILQLQEE GKLHMMKEKW DATA SEQUENCE WRGNGcP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 A N -0.546 122.293 122.820 0.032 0.000 2.019 2 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 2 A C 1.429 179.049 177.584 0.060 0.000 1.164 2 A CA 1.708 53.770 52.037 0.041 0.000 0.644 2 A CB -0.270 18.749 19.000 0.032 0.000 0.805 2 A HN 0.468 nan 8.150 nan 0.000 0.449 3 N N 0.078 118.810 118.700 0.055 0.000 2.275 3 N HA 0.062 4.802 4.740 -0.000 0.000 0.236 3 N C -0.234 175.314 175.510 0.063 0.000 1.154 3 N CA -0.153 52.937 53.050 0.067 0.000 0.866 3 N CB 0.328 38.847 38.487 0.052 0.000 1.093 3 N HN 0.689 nan 8.380 nan 0.000 0.515 4 R N 0.316 120.849 120.500 0.056 0.000 2.679 4 R HA 0.140 4.479 4.340 -0.000 0.000 0.268 4 R C -0.286 176.044 176.300 0.051 0.000 1.044 4 R CA 0.146 56.272 56.100 0.042 0.000 1.105 4 R CB -0.204 30.114 30.300 0.030 0.000 0.989 4 R HN -0.232 nan 8.270 nan 0.000 0.447 5 T N 4.092 118.669 114.554 0.039 0.000 2.888 5 T HA 0.139 4.488 4.350 -0.000 0.000 0.301 5 T C 0.510 175.220 174.700 0.016 0.000 1.001 5 T CA -0.303 61.825 62.100 0.048 0.000 1.147 5 T CB 0.304 69.189 68.868 0.030 0.000 0.931 5 T HN 0.317 nan 8.240 nan 0.000 0.541 6 L N 4.018 125.242 121.223 0.002 0.000 2.380 6 L HA 0.311 4.651 4.340 -0.000 0.000 0.273 6 L C 0.332 177.168 176.870 -0.057 0.000 1.138 6 L CA -0.819 53.946 54.840 -0.125 0.000 0.832 6 L CB 0.371 42.195 42.059 -0.390 0.000 1.124 6 L HN 0.400 nan 8.230 nan 0.000 0.454 7 I N 3.829 124.345 120.570 -0.089 0.000 2.342 7 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 7 I C 0.088 176.147 176.117 -0.096 0.000 1.010 7 I CA -0.253 61.013 61.300 -0.056 0.000 1.308 7 I CB 1.386 39.356 38.000 -0.049 0.000 1.400 7 I HN 0.181 nan 8.210 nan 0.000 0.488 8 V N 5.652 125.530 119.914 -0.060 0.000 2.378 8 V HA 0.251 4.371 4.120 -0.000 0.000 0.288 8 V C 0.467 176.495 176.094 -0.109 0.000 1.016 8 V CA -0.605 61.633 62.300 -0.104 0.000 0.840 8 V CB 1.673 33.443 31.823 -0.088 0.000 0.994 8 V HN 0.818 nan 8.190 nan 0.000 0.431 9 T N 3.865 118.342 114.554 -0.129 0.000 2.897 9 T HA 0.553 4.903 4.350 -0.000 0.000 0.294 9 T C -0.076 174.517 174.700 -0.178 0.000 1.004 9 T CA 0.359 62.376 62.100 -0.138 0.000 1.106 9 T CB 1.085 69.881 68.868 -0.120 0.000 0.949 9 T HN 0.927 nan 8.240 nan 0.000 0.520 10 T N 3.362 117.783 114.554 -0.221 0.000 2.645 10 T HA 0.692 5.041 4.350 -0.000 0.000 0.300 10 T C -1.842 172.668 174.700 -0.316 0.000 1.210 10 T CA -0.644 61.291 62.100 -0.274 0.000 1.034 10 T CB 1.035 69.721 68.868 -0.304 0.000 1.537 10 T HN 0.679 nan 8.240 nan 0.000 0.492 11 I N 1.282 121.639 120.570 -0.355 0.000 2.752 11 I HA 0.502 4.672 4.170 -0.000 0.000 0.295 11 I C -1.275 174.665 176.117 -0.295 0.000 1.219 11 I CA -1.147 59.940 61.300 -0.355 0.000 1.030 11 I CB 1.708 39.382 38.000 -0.543 0.000 1.259 11 I HN 0.608 nan 8.210 nan 0.000 0.423 12 L N 5.702 126.782 121.223 -0.238 0.000 2.462 12 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 12 L C -0.521 176.290 176.870 -0.099 0.000 1.166 12 L CA 0.604 55.328 54.840 -0.193 0.000 0.880 12 L CB 0.218 42.169 42.059 -0.181 0.000 1.142 12 L HN 0.501 nan 8.230 nan 0.000 0.473 13 E N 2.873 123.032 120.200 -0.069 0.000 2.531 13 E HA 0.171 4.521 4.350 -0.000 0.000 0.323 13 E C -1.348 175.243 176.600 -0.016 0.000 0.908 13 E CA -0.430 55.982 56.400 0.021 0.000 0.792 13 E CB 1.031 30.785 29.700 0.089 0.000 1.360 13 E HN 0.477 nan 8.360 nan 0.000 0.394 14 E N 5.301 125.456 120.200 -0.075 0.000 2.338 14 E HA 0.186 4.536 4.350 -0.000 0.000 0.272 14 E C -1.761 174.423 176.600 -0.694 0.000 1.029 14 E CA -1.631 54.587 56.400 -0.303 0.000 0.872 14 E CB 0.993 30.610 29.700 -0.138 0.000 1.015 14 E HN 0.335 nan 8.360 nan 0.000 0.417 15 P HA 0.051 nan 4.420 nan 0.000 0.254 15 P C -0.170 176.626 177.300 -0.840 0.000 1.620 15 P CA 0.162 62.679 63.100 -0.971 0.000 1.050 15 P CB 0.073 31.071 31.700 -1.169 0.000 1.539 16 Y N -0.011 120.016 120.300 -0.455 0.000 2.206 16 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 16 Y C 1.347 177.039 175.900 -0.347 0.000 1.123 16 Y CA 0.990 58.908 58.100 -0.302 0.000 1.142 16 Y CB 0.094 38.457 38.460 -0.162 0.000 1.006 16 Y HN -0.252 nan 8.280 nan 0.000 0.518 17 V N 1.393 121.215 119.914 -0.153 0.000 2.567 17 V HA 0.364 4.484 4.120 -0.000 0.000 0.298 17 V C -0.653 175.332 176.094 -0.182 0.000 1.047 17 V CA -0.873 61.305 62.300 -0.203 0.000 0.880 17 V CB 1.638 33.313 31.823 -0.247 0.000 1.009 17 V HN 0.085 nan 8.190 nan 0.000 0.429 18 M N 3.365 122.889 119.600 -0.127 0.000 2.575 18 M HA 0.586 5.066 4.480 -0.000 0.000 0.284 18 M C -1.552 174.772 176.300 0.040 0.000 1.253 18 M CA -0.771 54.487 55.300 -0.070 0.000 0.861 18 M CB 2.887 35.465 32.600 -0.036 0.000 1.733 18 M HN 0.461 nan 8.290 nan 0.000 0.462 19 Y N 1.496 121.866 120.300 0.117 0.000 2.465 19 Y HA 0.224 4.774 4.550 -0.000 0.000 0.331 19 Y C 0.656 176.568 175.900 0.021 0.000 1.102 19 Y CA 0.053 58.180 58.100 0.045 0.000 1.358 19 Y CB 0.154 38.617 38.460 0.004 0.000 1.213 19 Y HN 0.494 nan 8.280 nan 0.000 0.525 20 R N 4.066 124.666 120.500 0.166 0.000 2.537 20 R HA 0.106 4.446 4.340 -0.000 0.000 0.280 20 R C -0.548 175.789 176.300 0.061 0.000 1.058 20 R CA -0.400 55.762 56.100 0.103 0.000 1.057 20 R CB 0.388 30.727 30.300 0.065 0.000 0.973 20 R HN 0.588 nan 8.270 nan 0.000 0.438 21 K N 2.180 122.614 120.400 0.057 0.000 2.205 21 K HA 0.221 4.540 4.320 -0.000 0.000 0.279 21 K C -0.593 176.005 176.600 -0.002 0.000 1.027 21 K CA -0.316 55.986 56.287 0.024 0.000 0.932 21 K CB 1.718 34.240 32.500 0.036 0.000 1.032 21 K HN 0.511 nan 8.250 nan 0.000 0.466 22 S N 0.877 116.559 115.700 -0.030 0.000 2.537 22 S HA 0.087 4.557 4.470 -0.000 0.000 0.271 22 S C -0.589 173.983 174.600 -0.047 0.000 1.148 22 S CA -0.752 57.423 58.200 -0.040 0.000 0.868 22 S CB 1.107 64.268 63.200 -0.065 0.000 1.115 22 S HN 0.729 nan 8.310 nan 0.000 0.461 23 D N 2.257 122.635 120.400 -0.037 0.000 2.349 23 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 23 D C 0.364 176.637 176.300 -0.044 0.000 1.029 23 D CA 0.389 54.368 54.000 -0.035 0.000 0.879 23 D CB -0.155 40.632 40.800 -0.022 0.000 0.906 23 D HN 0.654 nan 8.370 nan 0.000 0.528 24 K N -1.232 119.132 120.400 -0.060 0.000 2.509 24 K HA 0.633 4.953 4.320 -0.000 0.000 0.266 24 K C -3.231 173.289 176.600 -0.133 0.000 0.987 24 K CA -2.109 54.136 56.287 -0.071 0.000 0.868 24 K CB 1.059 33.534 32.500 -0.042 0.000 1.421 24 K HN -0.329 nan 8.250 nan 0.000 0.444 25 P HA 0.117 nan 4.420 nan 0.000 0.268 25 P C -0.965 175.994 177.300 -0.568 0.000 1.205 25 P CA -0.124 62.764 63.100 -0.354 0.000 0.771 25 P CB 0.410 31.907 31.700 -0.337 0.000 0.858 26 L N 2.768 123.607 121.223 -0.641 0.000 2.319 26 L HA 0.561 4.900 4.340 -0.000 0.000 0.267 26 L C -0.560 175.847 176.870 -0.771 0.000 1.011 26 L CA -0.893 53.590 54.840 -0.594 0.000 0.818 26 L CB 1.154 43.034 42.059 -0.299 0.000 1.316 26 L HN 0.345 nan 8.230 nan 0.000 0.432 27 Y N -0.461 119.794 120.300 -0.075 0.000 2.545 27 Y HA 0.678 5.227 4.550 -0.000 0.000 0.348 27 Y C 0.804 176.671 175.900 -0.055 0.000 1.002 27 Y CA -0.162 57.900 58.100 -0.063 0.000 1.039 27 Y CB 1.737 40.173 38.460 -0.040 0.000 1.271 27 Y HN 0.800 nan 8.280 nan 0.000 0.467 28 G N 1.836 110.712 108.800 0.127 0.000 2.582 28 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.288 28 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.288 28 G C 0.749 175.708 174.900 0.098 0.000 1.247 28 G CA 0.595 45.757 45.100 0.103 0.000 0.972 28 G HN 0.685 nan 8.290 nan 0.000 0.557 29 N N 0.793 119.575 118.700 0.136 0.000 2.364 29 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 29 N C 1.646 177.257 175.510 0.169 0.000 1.022 29 N CA 1.462 54.656 53.050 0.239 0.000 0.883 29 N CB -0.404 38.189 38.487 0.178 0.000 0.965 29 N HN 0.605 nan 8.380 nan 0.000 0.438 30 D N 0.774 121.211 120.400 0.062 0.000 2.350 30 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 30 D C 1.613 177.869 176.300 -0.072 0.000 0.968 30 D CA 0.441 54.455 54.000 0.023 0.000 0.894 30 D CB 0.133 40.947 40.800 0.023 0.000 0.909 30 D HN 0.163 nan 8.370 nan 0.000 0.520 31 R N -1.088 119.269 120.500 -0.238 0.000 2.193 31 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 31 R C -0.017 176.030 176.300 -0.422 0.000 1.110 31 R CA 0.525 56.351 56.100 -0.457 0.000 0.988 31 R CB 0.022 29.826 30.300 -0.828 0.000 0.871 31 R HN 0.157 nan 8.270 nan 0.000 0.458 32 F N 0.173 120.176 119.950 0.088 0.000 2.538 32 F HA 0.318 4.845 4.527 -0.000 0.000 0.325 32 F C 0.135 175.947 175.800 0.019 0.000 1.066 32 F CA -1.298 56.719 58.000 0.028 0.000 0.946 32 F CB 1.529 40.518 39.000 -0.019 0.000 1.199 32 F HN -0.061 nan 8.300 nan 0.000 0.473 33 E N 0.213 120.514 120.200 0.169 0.000 2.433 33 E HA 0.855 5.205 4.350 -0.000 0.000 0.278 33 E C -0.673 175.776 176.600 -0.252 0.000 0.976 33 E CA -1.327 55.110 56.400 0.060 0.000 0.793 33 E CB 2.523 32.338 29.700 0.192 0.000 1.311 33 E HN 0.946 nan 8.360 nan 0.000 0.460 34 G N -0.184 108.222 108.800 -0.657 0.000 2.361 34 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.331 34 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.331 34 G C -0.540 173.577 174.900 -1.305 0.000 1.324 34 G CA -0.325 43.824 45.100 -1.585 0.000 0.984 34 G HN 0.662 nan 8.290 nan 0.000 0.586 35 Y N -0.150 119.233 120.300 -1.527 0.000 2.114 35 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 35 Y C 3.022 178.773 175.900 -0.248 0.000 1.165 35 Y CA 3.210 60.919 58.100 -0.653 0.000 1.148 35 Y CB -0.297 38.002 38.460 -0.268 0.000 0.972 35 Y HN 0.554 nan 8.280 nan 0.000 0.504 36 C N -0.234 119.073 119.300 0.012 0.000 2.446 36 C HA -0.102 4.358 4.460 -0.000 0.000 0.279 36 C C 2.622 177.510 174.990 -0.170 0.000 1.366 36 C CA 0.331 59.329 59.018 -0.033 0.000 1.763 36 C CB -1.298 26.452 27.740 0.016 0.000 1.929 36 C HN 0.577 nan 8.230 nan 0.000 0.509 37 L N 0.907 122.026 121.223 -0.173 0.000 2.093 37 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 37 L C 2.130 178.946 176.870 -0.090 0.000 1.085 37 L CA 1.994 56.772 54.840 -0.103 0.000 0.755 37 L CB -1.504 40.541 42.059 -0.023 0.000 0.904 37 L HN 0.328 nan 8.230 nan 0.000 0.435 38 D N -0.309 120.031 120.400 -0.101 0.000 2.117 38 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 38 D C 2.178 178.372 176.300 -0.176 0.000 0.982 38 D CA 0.736 54.697 54.000 -0.065 0.000 0.828 38 D CB -0.122 40.702 40.800 0.039 0.000 0.967 38 D HN 0.113 nan 8.370 nan 0.000 0.464 39 L N 0.554 121.591 121.223 -0.310 0.000 2.017 39 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 39 L C 2.053 178.773 176.870 -0.251 0.000 1.073 39 L CA 1.351 55.993 54.840 -0.329 0.000 0.745 39 L CB -0.742 41.041 42.059 -0.460 0.000 0.894 39 L HN 0.022 nan 8.230 nan 0.000 0.432 40 L N -0.025 121.036 121.223 -0.270 0.000 2.046 40 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 40 L C 2.584 179.219 176.870 -0.392 0.000 1.077 40 L CA 2.205 56.835 54.840 -0.351 0.000 0.747 40 L CB -0.935 40.842 42.059 -0.470 0.000 0.896 40 L HN 0.438 nan 8.230 nan 0.000 0.432 41 K N -0.828 119.433 120.400 -0.231 0.000 2.032 41 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 41 K C 1.939 178.467 176.600 -0.120 0.000 1.048 41 K CA 1.662 57.901 56.287 -0.081 0.000 0.927 41 K CB -0.081 32.435 32.500 0.027 0.000 0.712 41 K HN 0.381 nan 8.250 nan 0.000 0.441 42 E N 0.834 120.961 120.200 -0.121 0.000 2.077 42 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 42 E C 2.198 178.725 176.600 -0.123 0.000 0.989 42 E CA 1.068 57.408 56.400 -0.101 0.000 0.800 42 E CB -0.214 29.436 29.700 -0.083 0.000 0.746 42 E HN 0.384 nan 8.360 nan 0.000 0.452 43 L N 0.887 122.027 121.223 -0.139 0.000 2.046 43 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 43 L C 2.757 179.437 176.870 -0.318 0.000 1.077 43 L CA 1.236 56.020 54.840 -0.094 0.000 0.747 43 L CB -0.533 41.546 42.059 0.033 0.000 0.896 43 L HN 0.107 nan 8.230 nan 0.000 0.432 44 S N 0.067 115.378 115.700 -0.648 0.000 2.383 44 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 44 S C 1.850 176.121 174.600 -0.548 0.000 1.030 44 S CA 1.607 59.094 58.200 -1.189 0.000 1.002 44 S CB -0.196 62.631 63.200 -0.622 0.000 0.829 44 S HN 0.434 nan 8.310 nan 0.000 0.467 45 N N 1.316 119.853 118.700 -0.272 0.000 2.135 45 N HA 0.079 4.819 4.740 -0.000 0.000 0.186 45 N C 1.786 177.236 175.510 -0.100 0.000 1.027 45 N CA 1.457 54.424 53.050 -0.139 0.000 0.849 45 N CB -0.550 37.888 38.487 -0.081 0.000 1.002 45 N HN 0.462 nan 8.380 nan 0.000 0.425 46 I N 0.680 121.199 120.570 -0.085 0.000 2.226 46 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 46 I C 1.597 177.717 176.117 0.005 0.000 1.100 46 I CA 1.029 62.314 61.300 -0.025 0.000 1.374 46 I CB -0.059 37.940 38.000 -0.002 0.000 1.057 46 I HN 0.040 nan 8.210 nan 0.000 0.413 47 L N -0.089 121.139 121.223 0.008 0.000 2.585 47 L HA 0.291 4.630 4.340 -0.000 0.000 0.226 47 L C 1.175 178.140 176.870 0.157 0.000 1.113 47 L CA 0.295 55.222 54.840 0.146 0.000 0.876 47 L CB -0.066 42.214 42.059 0.368 0.000 1.072 47 L HN 0.423 nan 8.230 nan 0.000 0.468 48 G N 1.498 110.299 108.800 0.001 0.000 2.289 48 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 48 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 48 G C -0.184 174.801 174.900 0.142 0.000 1.089 48 G CA 0.267 45.387 45.100 0.034 0.000 0.939 48 G HN 0.336 nan 8.290 nan 0.000 0.499 49 F N -1.748 118.262 119.950 0.100 0.000 2.579 49 F HA 0.889 5.416 4.527 -0.000 0.000 0.324 49 F C -0.169 175.705 175.800 0.123 0.000 1.058 49 F CA -2.368 55.693 58.000 0.101 0.000 0.944 49 F CB 1.218 40.266 39.000 0.079 0.000 1.245 49 F HN 0.045 nan 8.300 nan 0.000 0.477 50 L N 2.272 123.712 121.223 0.361 0.000 2.344 50 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 50 L C -1.001 176.099 176.870 0.384 0.000 1.035 50 L CA -1.160 53.807 54.840 0.212 0.000 0.807 50 L CB 1.595 43.693 42.059 0.064 0.000 1.237 50 L HN 0.867 nan 8.230 nan 0.000 0.442 51 Y N -1.254 119.148 120.300 0.169 0.000 2.571 51 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 51 Y C -1.468 174.475 175.900 0.071 0.000 1.076 51 Y CA -1.444 56.736 58.100 0.133 0.000 1.029 51 Y CB 1.526 40.116 38.460 0.217 0.000 1.308 51 Y HN 0.384 nan 8.280 nan 0.000 0.461 52 D N 1.778 122.289 120.400 0.186 0.000 2.549 52 D HA 0.394 5.034 4.640 -0.000 0.000 0.251 52 D C -1.430 174.958 176.300 0.147 0.000 1.153 52 D CA -0.382 53.688 54.000 0.116 0.000 0.861 52 D CB 2.141 42.976 40.800 0.059 0.000 1.207 52 D HN 0.561 nan 8.370 nan 0.000 0.543 53 V N 5.122 125.144 119.914 0.180 0.000 2.455 53 V HA 0.301 4.421 4.120 -0.000 0.000 0.273 53 V C 0.309 176.423 176.094 0.034 0.000 1.045 53 V CA -0.142 62.201 62.300 0.072 0.000 0.976 53 V CB 0.876 32.719 31.823 0.035 0.000 0.993 53 V HN 0.340 nan 8.190 nan 0.000 0.475 54 K N 5.607 125.977 120.400 -0.050 0.000 2.463 54 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 54 K C -0.766 175.770 176.600 -0.107 0.000 0.942 54 K CA -0.583 55.688 56.287 -0.027 0.000 0.814 54 K CB 2.296 34.791 32.500 -0.009 0.000 1.122 54 K HN 0.502 nan 8.250 nan 0.000 0.425 55 L N 2.119 123.286 121.223 -0.094 0.000 2.455 55 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 55 L C 0.920 177.740 176.870 -0.084 0.000 1.174 55 L CA -0.498 54.263 54.840 -0.131 0.000 0.869 55 L CB 0.670 42.688 42.059 -0.067 0.000 1.130 55 L HN 0.252 nan 8.230 nan 0.000 0.474 56 V N 6.954 126.797 119.914 -0.118 0.000 2.617 56 V HA -0.016 4.104 4.120 -0.000 0.000 0.304 56 V C -1.120 174.947 176.094 -0.045 0.000 1.040 56 V CA -0.749 61.499 62.300 -0.087 0.000 1.149 56 V CB 1.171 32.921 31.823 -0.121 0.000 0.914 56 V HN 0.677 nan 8.190 nan 0.000 0.487 57 P HA -0.120 nan 4.420 nan 0.000 0.215 57 P C 0.811 178.114 177.300 0.006 0.000 1.153 57 P CA 1.552 64.653 63.100 0.001 0.000 0.853 57 P CB 0.044 31.749 31.700 0.007 0.000 0.788 58 D N -2.078 118.325 120.400 0.005 0.000 2.339 58 D HA 0.119 4.758 4.640 -0.000 0.000 0.217 58 D C 1.244 177.551 176.300 0.013 0.000 1.050 58 D CA 0.358 54.367 54.000 0.016 0.000 0.856 58 D CB -1.086 39.731 40.800 0.028 0.000 0.922 58 D HN 0.183 nan 8.370 nan 0.000 0.518 59 G N 0.349 109.142 108.800 -0.012 0.000 2.225 59 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 59 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 59 G C -0.055 174.835 174.900 -0.016 0.000 1.024 59 G CA 0.454 45.539 45.100 -0.025 0.000 0.784 59 G HN 0.497 nan 8.290 nan 0.000 0.507 60 K N -1.577 118.816 120.400 -0.011 0.000 2.259 60 K HA 0.585 4.905 4.320 -0.000 0.000 0.249 60 K C 0.576 177.188 176.600 0.019 0.000 0.942 60 K CA -1.124 55.199 56.287 0.060 0.000 0.816 60 K CB 1.313 33.873 32.500 0.101 0.000 1.155 60 K HN -0.008 nan 8.250 nan 0.000 0.428 61 Y N 0.813 121.144 120.300 0.053 0.000 2.153 61 Y HA 0.022 4.572 4.550 -0.000 0.000 0.289 61 Y C 1.196 177.161 175.900 0.108 0.000 1.127 61 Y CA 1.338 59.471 58.100 0.056 0.000 1.131 61 Y CB 0.392 38.886 38.460 0.057 0.000 0.995 61 Y HN 0.799 nan 8.280 nan 0.000 0.505 62 G N -0.982 108.020 108.800 0.337 0.000 2.196 62 G HA2 0.491 4.451 3.960 -0.000 0.000 0.215 62 G HA3 0.491 4.451 3.960 -0.000 0.000 0.215 62 G C -1.720 173.462 174.900 0.470 0.000 1.640 62 G CA -0.497 44.833 45.100 0.384 0.000 0.946 62 G HN 0.442 nan 8.290 nan 0.000 0.710 63 A N 2.092 125.095 122.820 0.306 0.000 2.566 63 A HA 0.899 5.219 4.320 -0.000 0.000 0.292 63 A C -0.318 176.979 177.584 -0.480 0.000 1.112 63 A CA -0.723 51.294 52.037 -0.035 0.000 0.707 63 A CB 1.467 20.462 19.000 -0.009 0.000 1.302 63 A HN 0.758 nan 8.150 nan 0.000 0.409 64 Q N 1.363 120.600 119.800 -0.939 0.000 2.295 64 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 64 Q C -0.101 175.673 176.000 -0.376 0.000 0.976 64 Q CA -0.544 54.737 55.803 -0.871 0.000 0.923 64 Q CB 0.882 29.070 28.738 -0.917 0.000 1.185 64 Q HN 0.777 nan 8.270 nan 0.000 0.410 65 N N 1.373 119.926 118.700 -0.244 0.000 2.374 65 N HA -0.044 4.696 4.740 -0.000 0.000 0.284 65 N C 0.337 175.789 175.510 -0.097 0.000 1.280 65 N CA -0.298 52.681 53.050 -0.117 0.000 0.963 65 N CB 0.322 38.773 38.487 -0.060 0.000 1.141 65 N HN 0.465 nan 8.380 nan 0.000 0.565 66 D N -1.304 119.067 120.400 -0.048 0.000 2.310 66 D HA -0.156 4.484 4.640 -0.000 0.000 0.212 66 D C 0.511 176.790 176.300 -0.034 0.000 0.965 66 D CA 1.311 55.292 54.000 -0.032 0.000 0.879 66 D CB -0.257 40.538 40.800 -0.009 0.000 0.921 66 D HN 0.634 nan 8.370 nan 0.000 0.510 67 K N -0.696 119.682 120.400 -0.038 0.000 2.404 67 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 67 K C 1.205 177.781 176.600 -0.041 0.000 1.023 67 K CA 0.404 56.674 56.287 -0.029 0.000 1.094 67 K CB 0.452 32.942 32.500 -0.016 0.000 0.841 67 K HN 0.255 nan 8.250 nan 0.000 0.523 68 G N 1.756 110.509 108.800 -0.079 0.000 2.179 68 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 68 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 68 G C -0.314 174.508 174.900 -0.130 0.000 0.977 68 G CA 0.035 45.071 45.100 -0.106 0.000 0.641 68 G HN 0.381 nan 8.290 nan 0.000 0.533 69 E N -0.951 119.186 120.200 -0.106 0.000 2.242 69 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 69 E C -0.162 176.374 176.600 -0.107 0.000 1.002 69 E CA -0.938 55.441 56.400 -0.034 0.000 0.841 69 E CB 0.900 30.613 29.700 0.022 0.000 1.109 69 E HN 0.318 nan 8.360 nan 0.000 0.394 70 W N 1.963 123.272 121.300 0.015 0.000 2.215 70 W HA 0.132 4.792 4.660 -0.000 0.000 0.342 70 W C 0.649 177.180 176.519 0.020 0.000 1.237 70 W CA -0.029 57.328 57.345 0.021 0.000 1.283 70 W CB 0.539 30.009 29.460 0.017 0.000 1.131 70 W HN 0.578 nan 8.180 nan 0.000 0.606 71 N N 0.080 118.958 118.700 0.298 0.000 3.167 71 N HA 0.774 5.514 4.740 -0.000 0.000 0.323 71 N C 0.289 175.913 175.510 0.190 0.000 1.478 71 N CA -0.130 53.029 53.050 0.182 0.000 0.753 71 N CB 0.200 38.754 38.487 0.110 0.000 1.721 71 N HN 0.747 nan 8.380 nan 0.000 0.618 72 G N -0.504 108.364 108.800 0.114 0.000 2.601 72 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 72 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 72 G C 0.615 175.537 174.900 0.037 0.000 1.294 72 G CA 0.479 45.625 45.100 0.077 0.000 0.912 72 G HN 0.674 nan 8.290 nan 0.000 0.574 73 M N -0.423 119.175 119.600 -0.004 0.000 2.213 73 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 73 M C 2.783 179.054 176.300 -0.048 0.000 1.062 73 M CA 1.913 57.183 55.300 -0.050 0.000 1.105 73 M CB -0.517 32.028 32.600 -0.091 0.000 1.385 73 M HN 0.385 nan 8.290 nan 0.000 0.417 74 V N 0.467 120.372 119.914 -0.016 0.000 2.287 74 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 74 V C 2.377 178.418 176.094 -0.089 0.000 1.053 74 V CA 1.930 64.159 62.300 -0.119 0.000 1.027 74 V CB -0.710 31.000 31.823 -0.188 0.000 0.646 74 V HN 0.371 nan 8.190 nan 0.000 0.447 75 K N 0.177 120.600 120.400 0.039 0.000 2.097 75 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 75 K C 2.070 178.679 176.600 0.015 0.000 1.050 75 K CA 1.237 57.561 56.287 0.061 0.000 0.938 75 K CB -0.350 32.225 32.500 0.125 0.000 0.718 75 K HN 0.399 nan 8.250 nan 0.000 0.442 76 E N 0.465 120.663 120.200 -0.004 0.000 2.085 76 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 76 E C 2.033 178.617 176.600 -0.026 0.000 0.994 76 E CA 1.188 57.578 56.400 -0.017 0.000 0.801 76 E CB -0.232 29.444 29.700 -0.039 0.000 0.743 76 E HN 0.351 nan 8.360 nan 0.000 0.453 77 L N 0.219 121.404 121.223 -0.063 0.000 2.027 77 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 77 L C 2.602 179.473 176.870 0.002 0.000 1.074 77 L CA 0.749 55.543 54.840 -0.078 0.000 0.745 77 L CB -0.409 41.553 42.059 -0.162 0.000 0.898 77 L HN 0.066 nan 8.230 nan 0.000 0.433 78 I N 0.158 120.710 120.570 -0.030 0.000 2.208 78 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 78 I C 1.416 177.561 176.117 0.046 0.000 1.097 78 I CA 1.342 62.640 61.300 -0.004 0.000 1.363 78 I CB -0.301 37.676 38.000 -0.039 0.000 1.051 78 I HN 0.267 nan 8.210 nan 0.000 0.413 79 D N -0.720 119.706 120.400 0.043 0.000 2.340 79 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 79 D C 0.352 176.709 176.300 0.095 0.000 1.039 79 D CA 0.337 54.348 54.000 0.018 0.000 0.866 79 D CB -0.245 40.565 40.800 0.016 0.000 0.913 79 D HN 0.381 nan 8.370 nan 0.000 0.523 80 H N -1.200 117.844 119.070 -0.044 0.000 2.899 80 H HA -0.186 4.370 4.556 -0.000 0.000 0.282 80 H C 1.241 176.545 175.328 -0.040 0.000 1.198 80 H CA 0.231 56.252 56.048 -0.044 0.000 1.140 80 H CB -0.696 29.047 29.762 -0.033 0.000 1.317 80 H HN 0.203 nan 8.280 nan 0.000 0.375 81 R N 0.239 120.776 120.500 0.061 0.000 2.200 81 R HA 0.288 4.628 4.340 -0.000 0.000 0.208 81 R C 0.918 177.206 176.300 -0.020 0.000 1.033 81 R CA 0.860 56.970 56.100 0.017 0.000 1.000 81 R CB 0.638 30.945 30.300 0.011 0.000 0.906 81 R HN 0.211 nan 8.270 nan 0.000 0.462 82 A N 0.212 123.003 122.820 -0.048 0.000 2.401 82 A HA 0.286 4.605 4.320 -0.000 0.000 0.310 82 A C -0.394 177.104 177.584 -0.144 0.000 1.075 82 A CA -0.820 51.161 52.037 -0.093 0.000 0.746 82 A CB 1.532 20.472 19.000 -0.100 0.000 1.277 82 A HN -0.035 nan 8.150 nan 0.000 0.425 83 D N 0.444 120.732 120.400 -0.186 0.000 2.183 83 D HA 0.131 4.770 4.640 -0.000 0.000 0.205 83 D C 0.114 176.246 176.300 -0.281 0.000 0.962 83 D CA 1.353 55.200 54.000 -0.256 0.000 0.849 83 D CB 0.248 40.851 40.800 -0.328 0.000 0.978 83 D HN 0.456 nan 8.370 nan 0.000 0.488 84 L N -0.237 120.828 121.223 -0.264 0.000 2.424 84 L HA 0.577 4.917 4.340 -0.000 0.000 0.258 84 L C -1.016 175.744 176.870 -0.183 0.000 0.995 84 L CA -1.076 53.619 54.840 -0.242 0.000 0.821 84 L CB 2.480 44.358 42.059 -0.303 0.000 1.383 84 L HN -0.264 nan 8.230 nan 0.000 0.410 85 A N 1.979 124.708 122.820 -0.152 0.000 2.273 85 A HA 0.734 5.054 4.320 -0.000 0.000 0.315 85 A C -0.810 176.727 177.584 -0.080 0.000 1.256 85 A CA -0.447 51.517 52.037 -0.122 0.000 0.851 85 A CB 1.059 19.993 19.000 -0.111 0.000 1.172 85 A HN 0.364 nan 8.150 nan 0.000 0.508 86 V N 2.322 122.173 119.914 -0.105 0.000 2.304 86 V HA 0.742 4.862 4.120 -0.000 0.000 0.278 86 V C 0.314 176.353 176.094 -0.091 0.000 1.018 86 V CA 0.483 62.730 62.300 -0.089 0.000 0.814 86 V CB 0.229 31.961 31.823 -0.152 0.000 1.021 86 V HN 1.381 nan 8.190 nan 0.000 0.440 87 A N 6.442 129.251 122.820 -0.019 0.000 2.566 87 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 87 A C -3.084 174.441 177.584 -0.100 0.000 1.071 87 A CA -1.069 50.916 52.037 -0.087 0.000 0.658 87 A CB 1.676 20.586 19.000 -0.151 0.000 1.285 87 A HN 0.410 nan 8.150 nan 0.000 0.427 88 P HA 0.304 nan 4.420 nan 0.000 0.237 88 P C -0.903 175.977 177.300 -0.700 0.000 1.788 88 P CA 0.211 62.576 63.100 -1.226 0.000 1.061 88 P CB -0.273 30.272 31.700 -1.925 0.000 1.967 89 L N 2.970 124.083 121.223 -0.183 0.000 2.262 89 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 89 L C 0.042 177.048 176.870 0.227 0.000 1.035 89 L CA 0.045 54.976 54.840 0.152 0.000 0.820 89 L CB 0.895 43.103 42.059 0.250 0.000 1.204 89 L HN 0.001 nan 8.230 nan 0.000 0.424 90 T N 6.354 121.026 114.554 0.196 0.000 2.834 90 T HA 0.347 4.697 4.350 -0.000 0.000 0.298 90 T C 0.494 175.090 174.700 -0.173 0.000 0.966 90 T CA 0.050 62.199 62.100 0.081 0.000 1.141 90 T CB 0.036 68.930 68.868 0.043 0.000 0.905 90 T HN 0.394 nan 8.240 nan 0.000 0.535 91 I N 4.572 124.859 120.570 -0.471 0.000 2.436 91 I HA 0.220 4.389 4.170 -0.000 0.000 0.289 91 I C 1.083 176.924 176.117 -0.461 0.000 1.083 91 I CA -0.119 60.587 61.300 -0.991 0.000 1.372 91 I CB 0.111 37.594 38.000 -0.862 0.000 1.408 91 I HN 0.687 nan 8.210 nan 0.000 0.516 92 T N 1.776 116.145 114.554 -0.308 0.000 2.906 92 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 92 T C 0.587 175.330 174.700 0.070 0.000 1.061 92 T CA -0.672 61.407 62.100 -0.036 0.000 1.000 92 T CB 1.407 70.319 68.868 0.074 0.000 1.103 92 T HN 0.485 nan 8.240 nan 0.000 0.486 93 Y N 2.675 122.979 120.300 0.006 0.000 2.165 93 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 93 Y C 2.376 178.330 175.900 0.090 0.000 1.155 93 Y CA 2.594 60.716 58.100 0.037 0.000 1.164 93 Y CB -0.563 37.911 38.460 0.024 0.000 0.978 93 Y HN 0.560 nan 8.280 nan 0.000 0.513 94 V N -1.179 118.867 119.914 0.220 0.000 2.515 94 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 94 V C 2.184 178.380 176.094 0.170 0.000 1.058 94 V CA 2.011 64.442 62.300 0.218 0.000 1.064 94 V CB -0.790 31.248 31.823 0.359 0.000 0.675 94 V HN 0.305 nan 8.190 nan 0.000 0.461 95 R N 0.378 120.952 120.500 0.124 0.000 2.115 95 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 95 R C 2.373 178.661 176.300 -0.020 0.000 1.100 95 R CA 1.556 57.608 56.100 -0.081 0.000 0.980 95 R CB -0.342 30.041 30.300 0.137 0.000 0.875 95 R HN 0.628 nan 8.270 nan 0.000 0.445 96 E N 0.703 120.963 120.200 0.099 0.000 2.265 96 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 96 E C 1.488 178.026 176.600 -0.104 0.000 0.996 96 E CA 0.977 57.409 56.400 0.054 0.000 0.832 96 E CB 0.111 29.823 29.700 0.020 0.000 0.756 96 E HN 0.289 nan 8.360 nan 0.000 0.491 97 K N 0.134 120.436 120.400 -0.162 0.000 2.288 97 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 97 K C 1.959 178.491 176.600 -0.114 0.000 1.048 97 K CA 1.312 57.513 56.287 -0.143 0.000 0.956 97 K CB 0.354 32.791 32.500 -0.105 0.000 0.746 97 K HN 0.144 nan 8.250 nan 0.000 0.461 98 V N -2.045 117.758 119.914 -0.184 0.000 3.539 98 V HA 0.279 4.399 4.120 -0.000 0.000 0.262 98 V C 0.569 176.502 176.094 -0.268 0.000 1.381 98 V CA -0.461 61.700 62.300 -0.231 0.000 1.060 98 V CB -0.270 31.332 31.823 -0.369 0.000 0.842 98 V HN 0.163 nan 8.190 nan 0.000 0.445 99 I N -2.517 117.863 120.570 -0.317 0.000 3.145 99 I HA 0.788 4.958 4.170 -0.000 0.000 0.313 99 I C -1.441 174.482 176.117 -0.324 0.000 1.122 99 I CA -0.800 60.290 61.300 -0.349 0.000 0.987 99 I CB 2.149 39.844 38.000 -0.507 0.000 1.236 99 I HN -0.194 nan 8.210 nan 0.000 0.453 100 D N 1.550 121.758 120.400 -0.320 0.000 2.217 100 D HA 0.596 5.236 4.640 -0.000 0.000 0.248 100 D C -1.308 174.778 176.300 -0.357 0.000 1.008 100 D CA 0.196 54.074 54.000 -0.204 0.000 0.914 100 D CB 1.893 42.636 40.800 -0.096 0.000 1.182 100 D HN 0.336 nan 8.370 nan 0.000 0.451 101 F N 0.123 120.058 119.950 -0.024 0.000 2.563 101 F HA 0.261 4.788 4.527 -0.000 0.000 0.316 101 F C 1.056 176.871 175.800 0.024 0.000 1.076 101 F CA -0.941 57.060 58.000 0.002 0.000 0.921 101 F CB 1.519 40.519 39.000 0.000 0.000 1.209 101 F HN 0.150 nan 8.300 nan 0.000 0.462 102 S N 1.968 117.818 115.700 0.250 0.000 2.598 102 S HA 0.249 4.719 4.470 -0.000 0.000 0.256 102 S C 0.083 174.793 174.600 0.183 0.000 1.350 102 S CA -0.935 57.381 58.200 0.194 0.000 0.984 102 S CB 0.463 63.785 63.200 0.204 0.000 0.930 102 S HN 0.438 nan 8.310 nan 0.000 0.577 103 K N 1.605 122.085 120.400 0.133 0.000 2.336 103 K HA 0.237 4.557 4.320 -0.000 0.000 0.262 103 K C -2.342 174.320 176.600 0.104 0.000 0.992 103 K CA -1.489 54.853 56.287 0.092 0.000 0.927 103 K CB -0.472 32.073 32.500 0.076 0.000 0.956 103 K HN 0.538 nan 8.250 nan 0.000 0.495 104 P HA 0.031 nan 4.420 nan 0.000 0.271 104 P C 0.115 177.445 177.300 0.051 0.000 1.216 104 P CA 0.005 63.073 63.100 -0.054 0.000 0.776 104 P CB 0.129 31.740 31.700 -0.148 0.000 0.881 105 F N 0.178 120.203 119.950 0.124 0.000 2.721 105 F HA 0.530 5.057 4.527 -0.000 0.000 0.301 105 F C 0.535 176.427 175.800 0.153 0.000 1.096 105 F CA -0.341 57.754 58.000 0.158 0.000 1.308 105 F CB 0.219 39.354 39.000 0.224 0.000 1.086 105 F HN 0.111 nan 8.300 nan 0.000 0.587 106 M N 1.259 120.753 119.600 -0.178 0.000 2.490 106 M HA 0.370 4.850 4.480 -0.000 0.000 0.286 106 M C -1.208 174.895 176.300 -0.328 0.000 1.185 106 M CA -0.457 54.761 55.300 -0.138 0.000 0.912 106 M CB 2.156 34.752 32.600 -0.008 0.000 1.744 106 M HN 0.154 nan 8.290 nan 0.000 0.494 107 T N 2.577 116.964 114.554 -0.278 0.000 2.952 107 T HA 0.899 5.249 4.350 -0.000 0.000 0.286 107 T C -0.693 173.777 174.700 -0.383 0.000 1.024 107 T CA -0.721 61.182 62.100 -0.329 0.000 1.029 107 T CB 1.568 70.311 68.868 -0.209 0.000 1.094 107 T HN 0.811 nan 8.240 nan 0.000 0.515 108 L N -2.058 118.929 121.223 -0.393 0.000 2.892 108 L HA 0.968 5.308 4.340 -0.000 0.000 0.269 108 L C -0.703 176.005 176.870 -0.269 0.000 1.058 108 L CA -0.809 53.825 54.840 -0.343 0.000 0.923 108 L CB 1.164 42.928 42.059 -0.492 0.000 1.518 108 L HN 1.177 nan 8.230 nan 0.000 0.402 109 G N 0.140 108.814 108.800 -0.210 0.000 2.704 109 G HA2 0.623 4.583 3.960 -0.000 0.000 0.293 109 G HA3 0.623 4.583 3.960 -0.000 0.000 0.293 109 G C -1.260 173.524 174.900 -0.194 0.000 1.421 109 G CA -0.827 44.146 45.100 -0.212 0.000 0.870 109 G HN 0.660 nan 8.290 nan 0.000 0.492 110 I N 1.219 121.626 120.570 -0.271 0.000 2.648 110 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 110 I C 0.861 176.878 176.117 -0.166 0.000 1.153 110 I CA 0.561 61.715 61.300 -0.244 0.000 1.426 110 I CB 1.397 39.133 38.000 -0.441 0.000 1.381 110 I HN 0.464 nan 8.210 nan 0.000 0.571 111 S N 5.643 121.296 115.700 -0.078 0.000 2.973 111 S HA 0.674 5.143 4.470 -0.000 0.000 0.317 111 S C -1.021 173.575 174.600 -0.005 0.000 1.196 111 S CA -0.654 57.522 58.200 -0.040 0.000 0.894 111 S CB 1.080 64.266 63.200 -0.023 0.000 1.292 111 S HN 0.387 nan 8.310 nan 0.000 0.614 112 I N 2.206 122.779 120.570 0.003 0.000 2.406 112 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 112 I C -1.151 174.995 176.117 0.048 0.000 0.999 112 I CA -0.677 60.624 61.300 0.002 0.000 1.124 112 I CB 1.802 39.777 38.000 -0.042 0.000 1.289 112 I HN 0.416 nan 8.210 nan 0.000 0.441 113 L N 8.115 129.382 121.223 0.074 0.000 2.282 113 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 113 L C -1.331 175.661 176.870 0.203 0.000 1.033 113 L CA 0.104 55.019 54.840 0.124 0.000 0.807 113 L CB 0.699 42.835 42.059 0.129 0.000 1.209 113 L HN 0.495 nan 8.230 nan 0.000 0.423 114 Y N 3.934 124.250 120.300 0.026 0.000 2.705 114 Y HA 0.533 5.083 4.550 -0.000 0.000 0.332 114 Y C -0.846 175.075 175.900 0.035 0.000 1.221 114 Y CA -1.391 56.725 58.100 0.027 0.000 1.059 114 Y CB 1.261 39.723 38.460 0.002 0.000 1.298 114 Y HN 0.760 nan 8.280 nan 0.000 0.459 115 R N 2.407 122.580 120.500 -0.545 0.000 2.615 115 R HA 0.426 4.766 4.340 -0.000 0.000 0.270 115 R C -0.879 175.262 176.300 -0.264 0.000 1.081 115 R CA -0.728 55.141 56.100 -0.384 0.000 1.154 115 R CB 0.734 30.776 30.300 -0.431 0.000 1.063 115 R HN 0.536 nan 8.270 nan 0.000 0.519 116 K N 0.065 120.388 120.400 -0.128 0.000 2.180 116 K HA 0.202 4.521 4.320 -0.000 0.000 0.251 116 K C 0.649 177.210 176.600 -0.064 0.000 1.014 116 K CA 0.606 56.856 56.287 -0.061 0.000 0.913 116 K CB 0.675 33.156 32.500 -0.032 0.000 1.008 116 K HN 0.920 nan 8.250 nan 0.000 0.490 117 G N 0.611 109.399 108.800 -0.020 0.000 2.143 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 117 G C 0.170 175.074 174.900 0.005 0.000 0.981 117 G CA 0.580 45.674 45.100 -0.009 0.000 0.665 117 G HN 0.736 nan 8.290 nan 0.000 0.528 118 T N -2.399 112.172 114.554 0.028 0.000 2.948 118 T HA 0.734 5.084 4.350 -0.000 0.000 0.285 118 T C -0.927 173.821 174.700 0.080 0.000 1.019 118 T CA -0.743 61.400 62.100 0.073 0.000 1.013 118 T CB 2.221 71.188 68.868 0.165 0.000 1.117 118 T HN -0.054 nan 8.240 nan 0.000 0.533 119 P HA 0.307 nan 4.420 nan 0.000 0.249 119 P C -0.147 177.184 177.300 0.051 0.000 1.229 119 P CA -0.176 62.956 63.100 0.053 0.000 0.788 119 P CB -0.045 31.678 31.700 0.038 0.000 1.072 120 I N 1.323 121.944 120.570 0.086 0.000 2.436 120 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 120 I C 0.826 176.965 176.117 0.037 0.000 1.083 120 I CA 0.536 61.857 61.300 0.034 0.000 1.372 120 I CB 0.566 38.563 38.000 -0.005 0.000 1.408 120 I HN -0.105 nan 8.210 nan 0.000 0.516 121 D N 3.381 123.783 120.400 0.003 0.000 2.500 121 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 121 D C 0.120 176.417 176.300 -0.005 0.000 1.159 121 D CA 0.269 54.275 54.000 0.009 0.000 0.828 121 D CB 0.783 41.589 40.800 0.010 0.000 1.039 121 D HN 0.610 nan 8.370 nan 0.000 0.512 122 S N -1.976 113.707 115.700 -0.029 0.000 2.615 122 S HA 0.596 5.066 4.470 -0.000 0.000 0.268 122 S C 0.956 175.520 174.600 -0.060 0.000 1.146 122 S CA -0.265 57.920 58.200 -0.025 0.000 0.818 122 S CB 0.871 64.065 63.200 -0.011 0.000 1.111 122 S HN -0.092 nan 8.310 nan 0.000 0.465 123 A N 1.029 123.838 122.820 -0.018 0.000 1.908 123 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 123 A C 1.634 179.185 177.584 -0.057 0.000 1.181 123 A CA 2.251 54.275 52.037 -0.022 0.000 0.627 123 A CB -1.330 17.782 19.000 0.187 0.000 0.818 123 A HN 0.851 nan 8.150 nan 0.000 0.445 124 D N 0.296 120.684 120.400 -0.020 0.000 2.133 124 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 124 D C 1.319 177.571 176.300 -0.081 0.000 0.997 124 D CA 1.520 55.493 54.000 -0.044 0.000 0.840 124 D CB -0.413 40.367 40.800 -0.033 0.000 0.947 124 D HN 0.417 nan 8.370 nan 0.000 0.452 125 D N -0.038 120.308 120.400 -0.090 0.000 2.178 125 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 125 D C 2.334 178.538 176.300 -0.161 0.000 0.974 125 D CA 0.305 54.245 54.000 -0.101 0.000 0.841 125 D CB -0.184 40.568 40.800 -0.079 0.000 0.953 125 D HN 0.255 nan 8.370 nan 0.000 0.478 126 L N 0.486 121.555 121.223 -0.257 0.000 2.072 126 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 126 L C 2.492 179.150 176.870 -0.353 0.000 1.079 126 L CA 0.926 55.522 54.840 -0.407 0.000 0.752 126 L CB -0.365 41.230 42.059 -0.773 0.000 0.906 126 L HN -0.034 nan 8.230 nan 0.000 0.436 127 A N 1.106 123.758 122.820 -0.280 0.000 1.972 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 127 A C 2.148 179.664 177.584 -0.113 0.000 1.169 127 A CA 1.855 53.808 52.037 -0.139 0.000 0.635 127 A CB -0.446 18.529 19.000 -0.041 0.000 0.810 127 A HN 0.543 nan 8.150 nan 0.000 0.446 128 K N -0.441 119.894 120.400 -0.108 0.000 2.487 128 K HA 0.058 4.378 4.320 -0.000 0.000 0.192 128 K C 0.230 176.777 176.600 -0.090 0.000 1.027 128 K CA 0.430 56.669 56.287 -0.080 0.000 1.054 128 K CB -0.085 32.381 32.500 -0.058 0.000 0.824 128 K HN 0.636 nan 8.250 nan 0.000 0.510 129 Q N -0.569 119.150 119.800 -0.134 0.000 2.587 129 Q HA 0.327 4.667 4.340 -0.000 0.000 0.293 129 Q C 0.135 176.002 176.000 -0.222 0.000 1.083 129 Q CA -0.743 54.988 55.803 -0.120 0.000 0.792 129 Q CB 1.547 30.239 28.738 -0.076 0.000 1.484 129 Q HN 0.052 nan 8.270 nan 0.000 0.446 130 T N -4.282 110.204 114.554 -0.114 0.000 3.041 130 T HA 0.236 4.586 4.350 -0.000 0.000 0.276 130 T C 1.078 175.866 174.700 0.148 0.000 0.948 130 T CA 0.108 62.182 62.100 -0.044 0.000 0.885 130 T CB 0.048 68.994 68.868 0.131 0.000 1.175 130 T HN 0.584 nan 8.240 nan 0.000 0.529 131 K N 1.309 121.761 120.400 0.087 0.000 2.062 131 K HA 0.175 4.494 4.320 -0.000 0.000 0.205 131 K C 0.319 177.007 176.600 0.147 0.000 1.051 131 K CA 0.678 57.031 56.287 0.110 0.000 0.941 131 K CB -0.192 32.354 32.500 0.077 0.000 0.719 131 K HN 0.439 nan 8.250 nan 0.000 0.440 132 I N 2.836 123.485 120.570 0.133 0.000 2.379 132 I HA 0.042 4.211 4.170 -0.000 0.000 0.290 132 I C -0.035 176.229 176.117 0.245 0.000 1.063 132 I CA -0.177 61.220 61.300 0.163 0.000 1.351 132 I CB 1.146 39.184 38.000 0.063 0.000 1.410 132 I HN 0.160 nan 8.210 nan 0.000 0.505 133 E N 6.224 126.590 120.200 0.276 0.000 2.318 133 E HA 0.450 4.800 4.350 -0.000 0.000 0.265 133 E C -1.370 175.310 176.600 0.132 0.000 1.069 133 E CA -0.453 56.118 56.400 0.286 0.000 0.893 133 E CB 1.536 31.375 29.700 0.233 0.000 1.076 133 E HN 0.512 nan 8.360 nan 0.000 0.414 134 Y N -1.919 118.390 120.300 0.015 0.000 2.609 134 Y HA 0.728 5.278 4.550 -0.000 0.000 0.336 134 Y C -0.220 175.561 175.900 -0.197 0.000 1.129 134 Y CA -0.854 56.998 58.100 -0.413 0.000 1.040 134 Y CB 1.330 39.605 38.460 -0.309 0.000 1.310 134 Y HN 0.623 nan 8.280 nan 0.000 0.460 135 G N 0.052 108.787 108.800 -0.110 0.000 2.500 135 G HA2 0.801 4.761 3.960 -0.000 0.000 0.299 135 G HA3 0.801 4.761 3.960 -0.000 0.000 0.299 135 G C -1.931 173.026 174.900 0.095 0.000 1.242 135 G CA -0.343 44.795 45.100 0.065 0.000 0.859 135 G HN 1.531 nan 8.290 nan 0.000 0.481 136 A N -1.574 121.346 122.820 0.167 0.000 2.602 136 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 136 A C -1.005 176.686 177.584 0.179 0.000 1.114 136 A CA -0.392 51.743 52.037 0.165 0.000 0.683 136 A CB 1.116 20.221 19.000 0.175 0.000 1.281 136 A HN 1.540 nan 8.150 nan 0.000 0.416 137 V N 1.851 121.857 119.914 0.154 0.000 2.614 137 V HA 0.190 4.309 4.120 -0.000 0.000 0.291 137 V C 0.869 177.053 176.094 0.150 0.000 1.049 137 V CA -0.069 62.316 62.300 0.141 0.000 1.038 137 V CB 0.652 32.548 31.823 0.121 0.000 0.980 137 V HN 0.832 nan 8.190 nan 0.000 0.481 138 R N 3.475 124.062 120.500 0.146 0.000 2.679 138 R HA 0.094 4.433 4.340 -0.000 0.000 0.268 138 R C 0.355 176.748 176.300 0.155 0.000 1.044 138 R CA 0.099 56.289 56.100 0.150 0.000 1.105 138 R CB 0.011 30.384 30.300 0.122 0.000 0.989 138 R HN 0.826 nan 8.270 nan 0.000 0.447 139 D N -0.344 120.146 120.400 0.150 0.000 2.907 139 D HA -0.135 4.505 4.640 -0.000 0.000 0.226 139 D C 0.076 176.488 176.300 0.186 0.000 1.141 139 D CA 1.572 55.661 54.000 0.148 0.000 0.779 139 D CB -0.937 39.947 40.800 0.140 0.000 1.095 139 D HN 0.815 nan 8.370 nan 0.000 0.430 140 G N -0.790 108.100 108.800 0.151 0.000 3.042 140 G HA2 0.489 4.449 3.960 -0.000 0.000 0.278 140 G HA3 0.489 4.449 3.960 -0.000 0.000 0.278 140 G C 0.946 175.903 174.900 0.094 0.000 1.371 140 G CA 0.228 45.394 45.100 0.110 0.000 1.009 140 G HN 0.085 nan 8.290 nan 0.000 0.523 141 S N -1.303 114.428 115.700 0.053 0.000 2.402 141 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 141 S C 2.014 176.664 174.600 0.084 0.000 1.021 141 S CA 2.073 60.319 58.200 0.076 0.000 0.974 141 S CB -0.461 62.766 63.200 0.046 0.000 0.800 141 S HN 0.439 nan 8.310 nan 0.000 0.484 142 T N 2.869 117.464 114.554 0.068 0.000 2.737 142 T HA 0.026 4.375 4.350 -0.000 0.000 0.265 142 T C 1.830 176.712 174.700 0.304 0.000 1.038 142 T CA 1.426 63.612 62.100 0.143 0.000 1.144 142 T CB -0.413 68.523 68.868 0.114 0.000 0.866 142 T HN 0.309 nan 8.240 nan 0.000 0.434 143 M N 1.516 121.255 119.600 0.232 0.000 2.082 143 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 143 M C 2.104 178.436 176.300 0.052 0.000 1.069 143 M CA 1.933 57.374 55.300 0.234 0.000 1.102 143 M CB -1.285 31.436 32.600 0.202 0.000 1.336 143 M HN 0.204 nan 8.290 nan 0.000 0.404 144 T N 0.553 115.124 114.554 0.029 0.000 2.788 144 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 144 T C 1.476 176.121 174.700 -0.092 0.000 1.044 144 T CA 1.596 63.652 62.100 -0.073 0.000 1.139 144 T CB -0.655 68.218 68.868 0.009 0.000 0.867 144 T HN 0.498 nan 8.240 nan 0.000 0.454 145 F N 1.165 121.028 119.950 -0.145 0.000 2.091 145 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 145 F C 1.713 177.299 175.800 -0.358 0.000 1.103 145 F CA 1.402 59.248 58.000 -0.257 0.000 1.228 145 F CB -0.452 38.351 39.000 -0.328 0.000 0.984 145 F HN 0.099 nan 8.300 nan 0.000 0.477 146 F N 0.757 120.696 119.950 -0.020 0.000 2.146 146 F HA -0.098 4.428 4.527 -0.000 0.000 0.298 146 F C 2.521 178.016 175.800 -0.509 0.000 1.096 146 F CA 1.803 59.750 58.000 -0.089 0.000 1.275 146 F CB -0.829 38.323 39.000 0.252 0.000 1.008 146 F HN -0.107 nan 8.300 nan 0.000 0.480 147 K N 0.687 120.547 120.400 -0.900 0.000 2.147 147 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 147 K C 1.460 177.653 176.600 -0.680 0.000 1.049 147 K CA 1.462 56.829 56.287 -1.533 0.000 0.936 147 K CB -0.026 31.675 32.500 -1.332 0.000 0.722 147 K HN 0.196 nan 8.250 nan 0.000 0.446 148 K N 0.128 120.255 120.400 -0.454 0.000 2.353 148 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 148 K C 0.374 176.799 176.600 -0.292 0.000 1.031 148 K CA -0.222 55.884 56.287 -0.300 0.000 1.079 148 K CB 0.845 33.204 32.500 -0.235 0.000 0.857 148 K HN -0.042 nan 8.250 nan 0.000 0.535 149 S N 1.284 116.760 115.700 -0.374 0.000 2.560 149 S HA 0.035 4.505 4.470 -0.000 0.000 0.284 149 S C 0.785 175.290 174.600 -0.158 0.000 1.327 149 S CA -0.072 57.915 58.200 -0.355 0.000 1.055 149 S CB 0.478 63.438 63.200 -0.400 0.000 0.868 149 S HN 0.061 nan 8.310 nan 0.000 0.506 150 K N 3.129 123.447 120.400 -0.136 0.000 2.373 150 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 150 K C -0.193 176.364 176.600 -0.072 0.000 1.025 150 K CA -0.107 56.133 56.287 -0.079 0.000 1.115 150 K CB 0.128 32.582 32.500 -0.076 0.000 0.858 150 K HN 0.516 nan 8.250 nan 0.000 0.525 151 I N 1.570 122.087 120.570 -0.089 0.000 2.416 151 I HA -0.001 4.169 4.170 -0.000 0.000 0.288 151 I C 2.036 178.072 176.117 -0.134 0.000 1.051 151 I CA 0.199 61.406 61.300 -0.154 0.000 1.375 151 I CB 1.303 39.123 38.000 -0.300 0.000 1.407 151 I HN 0.054 nan 8.210 nan 0.000 0.516 152 S N 4.729 120.357 115.700 -0.121 0.000 2.368 152 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 152 S C 1.812 176.390 174.600 -0.038 0.000 1.044 152 S CA 2.626 60.791 58.200 -0.059 0.000 1.062 152 S CB -0.005 63.159 63.200 -0.060 0.000 0.931 152 S HN 0.796 nan 8.310 nan 0.000 0.440 153 T N 0.727 115.201 114.554 -0.134 0.000 2.720 153 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 153 T C 1.504 176.306 174.700 0.170 0.000 1.037 153 T CA 1.781 63.846 62.100 -0.059 0.000 1.144 153 T CB -0.507 68.253 68.868 -0.181 0.000 0.864 153 T HN 0.559 nan 8.240 nan 0.000 0.444 154 Y N 1.527 121.932 120.300 0.175 0.000 2.337 154 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 154 Y C 2.350 178.461 175.900 0.352 0.000 1.123 154 Y CA -0.309 57.986 58.100 0.325 0.000 1.201 154 Y CB -0.841 37.686 38.460 0.112 0.000 1.011 154 Y HN 0.380 nan 8.280 nan 0.000 0.545 155 E N 0.501 120.895 120.200 0.323 0.000 2.077 155 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 155 E C 2.123 178.914 176.600 0.319 0.000 0.989 155 E CA 1.380 57.957 56.400 0.294 0.000 0.800 155 E CB -0.118 29.678 29.700 0.160 0.000 0.746 155 E HN 0.356 nan 8.360 nan 0.000 0.452 156 K N 0.645 121.193 120.400 0.247 0.000 2.057 156 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 156 K C 2.133 178.910 176.600 0.295 0.000 1.049 156 K CA 1.270 57.684 56.287 0.213 0.000 0.931 156 K CB 0.013 32.593 32.500 0.135 0.000 0.714 156 K HN 0.066 nan 8.250 nan 0.000 0.440 157 M N -0.366 119.467 119.600 0.389 0.000 2.117 157 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 157 M C 2.087 178.658 176.300 0.453 0.000 1.065 157 M CA 1.585 57.178 55.300 0.487 0.000 1.114 157 M CB -0.478 32.387 32.600 0.443 0.000 1.361 157 M HN 0.425 nan 8.290 nan 0.000 0.408 158 W N 1.309 122.791 121.300 0.304 0.000 2.355 158 W HA -0.231 4.429 4.660 -0.000 0.000 0.309 158 W C 2.242 178.850 176.519 0.148 0.000 1.206 158 W CA 1.627 59.106 57.345 0.222 0.000 1.284 158 W CB -0.182 29.429 29.460 0.252 0.000 1.145 158 W HN 0.240 nan 8.180 nan 0.000 0.502 159 A N 0.353 123.200 122.820 0.045 0.000 1.908 159 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 159 A C 1.859 179.358 177.584 -0.142 0.000 1.181 159 A CA 1.842 53.814 52.037 -0.109 0.000 0.627 159 A CB -1.536 17.500 19.000 0.060 0.000 0.818 159 A HN 0.469 nan 8.150 nan 0.000 0.445 160 F N 0.904 120.752 119.950 -0.170 0.000 2.098 160 F HA -0.115 4.412 4.527 -0.000 0.000 0.294 160 F C 2.443 178.021 175.800 -0.370 0.000 1.107 160 F CA 1.978 59.836 58.000 -0.237 0.000 1.234 160 F CB -0.300 38.581 39.000 -0.198 0.000 1.002 160 F HN 0.335 nan 8.300 nan 0.000 0.472 161 M N -0.328 119.105 119.600 -0.279 0.000 2.374 161 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 161 M C 1.381 177.405 176.300 -0.460 0.000 1.067 161 M CA 1.894 56.963 55.300 -0.385 0.000 1.103 161 M CB -0.725 31.779 32.600 -0.159 0.000 1.402 161 M HN 0.206 nan 8.290 nan 0.000 0.444 162 S N -0.357 114.943 115.700 -0.668 0.000 2.597 162 S HA 0.190 4.659 4.470 -0.000 0.000 0.224 162 S C 0.934 175.254 174.600 -0.467 0.000 0.955 162 S CA -0.040 57.729 58.200 -0.718 0.000 0.933 162 S CB -0.300 62.080 63.200 -1.367 0.000 0.788 162 S HN 0.631 nan 8.310 nan 0.000 0.488 163 S N -0.064 115.378 115.700 -0.430 0.000 3.082 163 S HA 0.426 4.896 4.470 -0.000 0.000 0.253 163 S C 0.011 174.406 174.600 -0.342 0.000 0.961 163 S CA -0.813 57.191 58.200 -0.328 0.000 1.129 163 S CB 0.332 63.366 63.200 -0.276 0.000 1.083 163 S HN 0.164 nan 8.310 nan 0.000 0.605 164 R N 1.624 121.892 120.500 -0.387 0.000 2.560 164 R HA 0.348 4.688 4.340 -0.000 0.000 0.270 164 R C 1.371 177.541 176.300 -0.217 0.000 1.074 164 R CA -0.441 55.443 56.100 -0.360 0.000 1.140 164 R CB 0.387 30.447 30.300 -0.401 0.000 1.073 164 R HN 0.532 nan 8.270 nan 0.000 0.527 165 Q N 1.149 120.847 119.800 -0.171 0.000 2.020 165 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 165 Q C 0.088 176.029 176.000 -0.098 0.000 0.982 165 Q CA 1.478 57.213 55.803 -0.114 0.000 0.838 165 Q CB 0.206 28.893 28.738 -0.086 0.000 0.899 165 Q HN 0.477 nan 8.270 nan 0.000 0.423 166 Q N 1.344 121.086 119.800 -0.097 0.000 2.314 166 Q HA 0.132 4.472 4.340 -0.000 0.000 0.257 166 Q C -1.077 174.860 176.000 -0.105 0.000 0.975 166 Q CA -0.266 55.485 55.803 -0.087 0.000 0.933 166 Q CB 1.084 29.775 28.738 -0.078 0.000 1.195 166 Q HN 0.193 nan 8.270 nan 0.000 0.426 167 S N 3.025 118.668 115.700 -0.094 0.000 2.626 167 S HA 0.023 4.492 4.470 -0.000 0.000 0.303 167 S C 0.862 175.413 174.600 -0.082 0.000 1.256 167 S CA 0.493 58.634 58.200 -0.098 0.000 1.069 167 S CB 0.523 63.683 63.200 -0.067 0.000 0.807 167 S HN 0.743 nan 8.310 nan 0.000 0.500 168 A N 5.616 128.386 122.820 -0.083 0.000 2.238 168 A HA 0.304 4.624 4.320 -0.000 0.000 0.208 168 A C 0.656 178.298 177.584 0.097 0.000 1.177 168 A CA 0.127 52.188 52.037 0.038 0.000 0.804 168 A CB -0.200 18.797 19.000 -0.005 0.000 0.823 168 A HN 0.791 nan 8.150 nan 0.000 0.482 169 L N 2.018 123.260 121.223 0.031 0.000 2.282 169 L HA 0.320 4.659 4.340 -0.000 0.000 0.287 169 L C 0.114 177.024 176.870 0.067 0.000 1.075 169 L CA -0.762 54.127 54.840 0.081 0.000 0.839 169 L CB 0.889 42.997 42.059 0.082 0.000 1.219 169 L HN 0.222 nan 8.230 nan 0.000 0.434 170 V N 0.660 120.628 119.914 0.090 0.000 3.036 170 V HA 0.280 4.400 4.120 -0.000 0.000 0.308 170 V C 1.173 177.310 176.094 0.073 0.000 1.070 170 V CA -0.615 61.718 62.300 0.055 0.000 1.056 170 V CB 1.671 33.522 31.823 0.048 0.000 1.084 170 V HN 0.773 nan 8.190 nan 0.000 0.471 171 K N 1.703 122.137 120.400 0.056 0.000 2.097 171 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 171 K C 0.418 177.073 176.600 0.091 0.000 1.050 171 K CA 1.680 58.007 56.287 0.067 0.000 0.938 171 K CB 0.019 32.547 32.500 0.048 0.000 0.718 171 K HN 1.084 nan 8.250 nan 0.000 0.442 172 N N -3.314 115.441 118.700 0.093 0.000 3.116 172 N HA 0.101 4.840 4.740 -0.000 0.000 0.244 172 N C -0.106 175.472 175.510 0.114 0.000 1.485 172 N CA -0.538 52.580 53.050 0.114 0.000 0.884 172 N CB 1.032 39.576 38.487 0.095 0.000 1.415 172 N HN -0.279 nan 8.380 nan 0.000 0.524 173 S N -0.484 115.293 115.700 0.129 0.000 2.359 173 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 173 S C 0.685 175.355 174.600 0.117 0.000 1.035 173 S CA 1.583 59.861 58.200 0.130 0.000 1.018 173 S CB -0.558 62.725 63.200 0.138 0.000 0.876 173 S HN 0.640 nan 8.310 nan 0.000 0.448 174 D N 0.961 121.422 120.400 0.101 0.000 2.123 174 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 174 D C 1.961 178.304 176.300 0.071 0.000 0.992 174 D CA 1.049 55.102 54.000 0.089 0.000 0.833 174 D CB -0.408 40.440 40.800 0.079 0.000 0.954 174 D HN 0.558 nan 8.370 nan 0.000 0.455 175 E N 0.211 120.447 120.200 0.059 0.000 2.077 175 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 175 E C 2.151 178.762 176.600 0.018 0.000 0.989 175 E CA 1.325 57.742 56.400 0.028 0.000 0.800 175 E CB -0.258 29.453 29.700 0.020 0.000 0.746 175 E HN 0.262 nan 8.360 nan 0.000 0.452 176 G N 1.025 109.865 108.800 0.067 0.000 2.418 176 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 176 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 176 G C 1.576 176.573 174.900 0.161 0.000 1.158 176 G CA 0.930 46.107 45.100 0.127 0.000 0.771 176 G HN 0.253 nan 8.290 nan 0.000 0.545 177 I N 0.228 120.880 120.570 0.138 0.000 2.226 177 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 177 I C 2.950 179.127 176.117 0.100 0.000 1.100 177 I CA 0.857 62.238 61.300 0.134 0.000 1.374 177 I CB -0.129 37.943 38.000 0.120 0.000 1.057 177 I HN 0.089 nan 8.210 nan 0.000 0.413 178 Q N 0.371 120.210 119.800 0.065 0.000 2.124 178 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 178 Q C 2.258 178.271 176.000 0.023 0.000 0.977 178 Q CA 1.426 57.252 55.803 0.038 0.000 0.850 178 Q CB -0.458 28.292 28.738 0.020 0.000 0.901 178 Q HN 0.458 nan 8.270 nan 0.000 0.429 179 R N -0.056 120.437 120.500 -0.012 0.000 2.092 179 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 179 R C 2.213 178.577 176.300 0.106 0.000 1.119 179 R CA 0.924 56.975 56.100 -0.083 0.000 0.970 179 R CB 0.037 30.068 30.300 -0.448 0.000 0.864 179 R HN 0.058 nan 8.270 nan 0.000 0.440 180 V N 0.976 121.038 119.914 0.246 0.000 2.343 180 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 180 V C 2.197 178.379 176.094 0.146 0.000 1.051 180 V CA 1.574 64.049 62.300 0.293 0.000 1.036 180 V CB -0.337 31.651 31.823 0.277 0.000 0.654 180 V HN 0.341 nan 8.190 nan 0.000 0.451 181 L N 0.428 121.708 121.223 0.095 0.000 2.156 181 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 181 L C 2.382 179.275 176.870 0.037 0.000 1.095 181 L CA 1.935 56.805 54.840 0.049 0.000 0.770 181 L CB -0.532 41.550 42.059 0.039 0.000 0.914 181 L HN 0.606 nan 8.230 nan 0.000 0.439 182 T N -5.853 108.727 114.554 0.043 0.000 3.010 182 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 182 T C 0.629 175.352 174.700 0.038 0.000 1.020 182 T CA 0.316 62.433 62.100 0.029 0.000 0.938 182 T CB 0.133 69.009 68.868 0.015 0.000 1.049 182 T HN 0.281 nan 8.240 nan 0.000 0.522 183 T N -1.372 113.222 114.554 0.068 0.000 2.812 183 T HA 0.501 4.851 4.350 -0.000 0.000 0.294 183 T C -1.637 173.163 174.700 0.166 0.000 1.159 183 T CA -0.678 61.477 62.100 0.092 0.000 1.008 183 T CB 1.674 70.583 68.868 0.068 0.000 1.289 183 T HN -0.147 nan 8.240 nan 0.000 0.514 184 D N 0.923 121.437 120.400 0.190 0.000 2.508 184 D HA 0.313 4.953 4.640 -0.000 0.000 0.224 184 D C -1.409 175.122 176.300 0.385 0.000 1.171 184 D CA 0.089 54.249 54.000 0.267 0.000 1.006 184 D CB -0.856 40.069 40.800 0.209 0.000 1.073 184 D HN 0.524 nan 8.370 nan 0.000 0.513 185 Y N 1.164 121.641 120.300 0.294 0.000 2.513 185 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 185 Y C -1.564 174.538 175.900 0.338 0.000 1.055 185 Y CA -1.030 57.219 58.100 0.249 0.000 1.020 185 Y CB 1.512 40.064 38.460 0.154 0.000 1.301 185 Y HN 0.219 nan 8.280 nan 0.000 0.453 186 A N 5.237 127.873 122.820 -0.306 0.000 2.350 186 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 186 A C -2.252 175.038 177.584 -0.489 0.000 1.118 186 A CA -0.686 51.221 52.037 -0.217 0.000 0.783 186 A CB 1.337 20.125 19.000 -0.352 0.000 1.236 186 A HN 0.722 nan 8.150 nan 0.000 0.457 187 L N 2.978 124.126 121.223 -0.124 0.000 2.313 187 L HA 0.474 4.813 4.340 -0.000 0.000 0.283 187 L C -0.930 175.944 176.870 0.006 0.000 1.013 187 L CA -0.510 54.320 54.840 -0.016 0.000 0.816 187 L CB 1.245 43.423 42.059 0.199 0.000 1.236 187 L HN 0.571 nan 8.230 nan 0.000 0.419 188 L N 6.463 127.685 121.223 -0.003 0.000 2.361 188 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 188 L C -0.131 176.781 176.870 0.070 0.000 1.113 188 L CA 0.429 55.285 54.840 0.025 0.000 0.849 188 L CB 0.664 42.727 42.059 0.006 0.000 1.155 188 L HN 0.833 nan 8.230 nan 0.000 0.452 189 M N 2.855 122.490 119.600 0.058 0.000 2.413 189 M HA 0.335 4.815 4.480 -0.000 0.000 0.287 189 M C -0.920 175.405 176.300 0.041 0.000 1.186 189 M CA -0.611 54.728 55.300 0.066 0.000 0.927 189 M CB 2.697 35.356 32.600 0.098 0.000 1.715 189 M HN 0.515 nan 8.290 nan 0.000 0.478 190 E N 1.232 121.459 120.200 0.045 0.000 2.392 190 E HA 0.085 4.435 4.350 -0.000 0.000 0.264 190 E C 0.836 177.480 176.600 0.074 0.000 1.024 190 E CA 0.330 56.747 56.400 0.028 0.000 0.903 190 E CB 0.909 30.644 29.700 0.059 0.000 0.963 190 E HN 0.768 nan 8.360 nan 0.000 0.432 191 S N 1.522 117.235 115.700 0.022 0.000 2.382 191 S HA -0.239 4.231 4.470 -0.000 0.000 0.228 191 S C 1.968 176.642 174.600 0.123 0.000 1.027 191 S CA 1.662 59.889 58.200 0.046 0.000 0.991 191 S CB -0.808 62.381 63.200 -0.019 0.000 0.823 191 S HN 0.725 nan 8.310 nan 0.000 0.469 192 T N 0.851 115.493 114.554 0.145 0.000 2.665 192 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 192 T C 2.017 177.047 174.700 0.550 0.000 1.035 192 T CA 1.876 64.157 62.100 0.302 0.000 1.151 192 T CB -1.172 67.932 68.868 0.393 0.000 0.862 192 T HN 0.432 nan 8.240 nan 0.000 0.438 193 S N 1.362 117.327 115.700 0.442 0.000 2.387 193 S HA 0.148 4.618 4.470 -0.000 0.000 0.226 193 S C 2.059 176.864 174.600 0.342 0.000 1.026 193 S CA 0.919 59.361 58.200 0.403 0.000 0.972 193 S CB -0.496 62.884 63.200 0.299 0.000 0.814 193 S HN 0.475 nan 8.310 nan 0.000 0.477 194 I N 1.675 122.398 120.570 0.254 0.000 2.208 194 I HA -0.224 3.945 4.170 -0.000 0.000 0.245 194 I C 2.462 178.710 176.117 0.219 0.000 1.097 194 I CA 1.332 62.750 61.300 0.197 0.000 1.363 194 I CB -0.439 37.641 38.000 0.135 0.000 1.051 194 I HN 0.334 nan 8.210 nan 0.000 0.413 195 E N -0.002 120.364 120.200 0.277 0.000 2.077 195 E HA -0.280 4.069 4.350 -0.000 0.000 0.193 195 E C 2.073 178.890 176.600 0.360 0.000 0.989 195 E CA 1.537 58.115 56.400 0.296 0.000 0.800 195 E CB -0.266 29.614 29.700 0.301 0.000 0.746 195 E HN 0.490 nan 8.360 nan 0.000 0.452 196 Y N 1.035 121.519 120.300 0.307 0.000 2.145 196 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 196 Y C 2.114 178.032 175.900 0.029 0.000 1.145 196 Y CA 1.286 59.407 58.100 0.035 0.000 1.148 196 Y CB -0.283 38.036 38.460 -0.234 0.000 0.981 196 Y HN -0.174 nan 8.280 nan 0.000 0.507 197 V N 0.063 120.035 119.914 0.096 0.000 2.358 197 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 197 V C 2.545 178.618 176.094 -0.035 0.000 1.047 197 V CA 2.414 64.712 62.300 -0.004 0.000 1.035 197 V CB -1.326 30.573 31.823 0.127 0.000 0.658 197 V HN 0.698 nan 8.190 nan 0.000 0.452 198 T N -1.692 112.879 114.554 0.029 0.000 2.867 198 T HA -0.305 4.045 4.350 -0.000 0.000 0.268 198 T C 1.819 176.512 174.700 -0.011 0.000 1.057 198 T CA 1.758 63.871 62.100 0.022 0.000 1.136 198 T CB -0.369 68.531 68.868 0.052 0.000 0.874 198 T HN 0.515 nan 8.240 nan 0.000 0.466 199 Q N 0.876 120.661 119.800 -0.025 0.000 2.170 199 Q HA -0.037 4.303 4.340 -0.000 0.000 0.203 199 Q C 2.304 178.248 176.000 -0.094 0.000 0.976 199 Q CA 1.054 56.832 55.803 -0.042 0.000 0.858 199 Q CB -0.037 28.688 28.738 -0.022 0.000 0.907 199 Q HN 0.537 nan 8.270 nan 0.000 0.433 200 R N -0.145 120.253 120.500 -0.169 0.000 2.297 200 R HA 0.145 4.485 4.340 -0.000 0.000 0.197 200 R C -0.191 176.053 176.300 -0.093 0.000 0.943 200 R CA 0.226 56.224 56.100 -0.171 0.000 1.038 200 R CB 0.474 30.593 30.300 -0.302 0.000 0.957 200 R HN 0.130 nan 8.270 nan 0.000 0.484 201 N N -0.267 118.395 118.700 -0.063 0.000 2.710 201 N HA 0.074 4.813 4.740 -0.000 0.000 0.244 201 N C -0.563 174.935 175.510 -0.019 0.000 1.321 201 N CA -0.226 52.806 53.050 -0.032 0.000 0.758 201 N CB 1.438 39.915 38.487 -0.017 0.000 1.284 201 N HN 0.030 nan 8.380 nan 0.000 0.530 202 c N 0.397 118.986 118.600 -0.019 0.000 2.491 202 c HA -0.039 4.531 4.570 -0.000 0.000 0.277 202 c C 2.123 176.206 174.090 -0.011 0.000 1.455 202 c CA 0.085 56.407 56.329 -0.012 0.000 1.758 202 c CB -1.174 41.329 42.510 -0.011 0.000 1.745 202 c HN 0.659 nan 8.230 nan 0.000 0.558 203 N N 0.879 119.569 118.700 -0.016 0.000 2.467 203 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 203 N C 0.276 175.767 175.510 -0.032 0.000 1.106 203 N CA 0.558 53.593 53.050 -0.025 0.000 0.892 203 N CB -0.067 38.402 38.487 -0.029 0.000 0.969 203 N HN 0.443 nan 8.380 nan 0.000 0.454 204 L N -0.648 120.567 121.223 -0.014 0.000 2.334 204 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 204 L C 0.131 177.012 176.870 0.018 0.000 1.018 204 L CA -0.634 54.205 54.840 -0.001 0.000 0.811 204 L CB 1.939 44.012 42.059 0.023 0.000 1.271 204 L HN -0.061 nan 8.230 nan 0.000 0.443 205 T N -0.225 114.353 114.554 0.039 0.000 2.821 205 T HA 0.169 4.518 4.350 -0.000 0.000 0.306 205 T C -1.336 173.409 174.700 0.074 0.000 1.313 205 T CA -0.523 61.607 62.100 0.051 0.000 1.012 205 T CB 1.953 70.845 68.868 0.040 0.000 1.298 205 T HN 0.627 nan 8.240 nan 0.000 0.502 206 Q N 2.467 122.307 119.800 0.066 0.000 2.314 206 Q HA 0.399 4.738 4.340 -0.000 0.000 0.258 206 Q C -0.642 175.394 176.000 0.060 0.000 0.954 206 Q CA -0.430 55.410 55.803 0.063 0.000 0.890 206 Q CB 0.411 29.179 28.738 0.050 0.000 1.210 206 Q HN 0.479 nan 8.270 nan 0.000 0.410 207 I N 4.374 124.979 120.570 0.058 0.000 2.321 207 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 207 I C 0.948 177.076 176.117 0.019 0.000 0.998 207 I CA 0.633 61.960 61.300 0.045 0.000 1.227 207 I CB -0.010 38.016 38.000 0.042 0.000 1.368 207 I HN 0.966 nan 8.210 nan 0.000 0.466 208 G N 5.147 113.957 108.800 0.018 0.000 2.698 208 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.233 208 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.233 208 G C 0.084 174.989 174.900 0.009 0.000 1.352 208 G CA -0.292 44.815 45.100 0.012 0.000 0.879 208 G HN 0.979 nan 8.290 nan 0.000 0.567 209 G N -1.748 107.056 108.800 0.005 0.000 2.671 209 G HA2 0.693 4.653 3.960 -0.000 0.000 0.275 209 G HA3 0.693 4.653 3.960 -0.000 0.000 0.275 209 G C -0.446 174.442 174.900 -0.020 0.000 1.368 209 G CA -0.664 44.433 45.100 -0.005 0.000 1.044 209 G HN 0.897 nan 8.290 nan 0.000 0.543 210 L N 0.273 121.474 121.223 -0.037 0.000 2.380 210 L HA 0.277 4.617 4.340 -0.000 0.000 0.273 210 L C 1.555 178.380 176.870 -0.075 0.000 1.138 210 L CA 0.061 54.858 54.840 -0.072 0.000 0.832 210 L CB 1.388 43.395 42.059 -0.086 0.000 1.124 210 L HN 0.580 nan 8.230 nan 0.000 0.454 211 I N -1.391 119.099 120.570 -0.132 0.000 3.968 211 I HA 0.308 4.478 4.170 -0.000 0.000 0.328 211 I C -0.220 175.791 176.117 -0.177 0.000 1.290 211 I CA 0.004 61.234 61.300 -0.117 0.000 1.163 211 I CB 0.126 38.028 38.000 -0.163 0.000 1.024 211 I HN 0.600 nan 8.210 nan 0.000 0.413 212 D N 1.005 121.255 120.400 -0.250 0.000 2.759 212 D HA 0.447 5.087 4.640 -0.000 0.000 0.321 212 D C -0.965 175.230 176.300 -0.174 0.000 1.267 212 D CA -0.331 53.548 54.000 -0.200 0.000 0.933 212 D CB 1.397 42.024 40.800 -0.288 0.000 1.431 212 D HN 0.105 nan 8.370 nan 0.000 0.504 213 S N -0.924 114.688 115.700 -0.146 0.000 2.668 213 S HA 0.749 5.219 4.470 -0.000 0.000 0.277 213 S C -0.835 173.671 174.600 -0.157 0.000 1.170 213 S CA -0.950 57.162 58.200 -0.147 0.000 0.994 213 S CB 1.872 65.007 63.200 -0.109 0.000 1.051 213 S HN 0.562 nan 8.310 nan 0.000 0.484 214 K N 1.174 121.450 120.400 -0.208 0.000 2.466 214 K HA 0.827 5.146 4.320 -0.000 0.000 0.277 214 K C -0.215 176.200 176.600 -0.308 0.000 1.039 214 K CA -0.689 55.458 56.287 -0.234 0.000 0.904 214 K CB 1.636 33.990 32.500 -0.243 0.000 1.506 214 K HN 0.874 nan 8.250 nan 0.000 0.441 215 G N 0.031 108.631 108.800 -0.332 0.000 2.605 215 G HA2 0.605 4.565 3.960 -0.000 0.000 0.296 215 G HA3 0.605 4.565 3.960 -0.000 0.000 0.296 215 G C -1.653 172.994 174.900 -0.421 0.000 1.304 215 G CA -0.343 44.514 45.100 -0.405 0.000 0.941 215 G HN 0.182 nan 8.290 nan 0.000 0.475 216 Y N -0.249 119.773 120.300 -0.462 0.000 2.323 216 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 216 Y C 0.893 176.404 175.900 -0.648 0.000 1.092 216 Y CA -0.865 56.893 58.100 -0.569 0.000 1.150 216 Y CB 2.014 39.988 38.460 -0.810 0.000 1.200 216 Y HN 0.706 nan 8.280 nan 0.000 0.472 217 G N 0.846 109.634 108.800 -0.020 0.000 2.605 217 G HA2 0.534 4.494 3.960 -0.000 0.000 0.296 217 G HA3 0.534 4.494 3.960 -0.000 0.000 0.296 217 G C -1.638 173.580 174.900 0.529 0.000 1.304 217 G CA -0.902 44.356 45.100 0.263 0.000 0.941 217 G HN 0.418 nan 8.290 nan 0.000 0.475 218 V N 0.587 120.795 119.914 0.491 0.000 2.572 218 V HA 0.478 4.597 4.120 -0.000 0.000 0.291 218 V C 1.251 177.434 176.094 0.148 0.000 1.039 218 V CA 0.311 62.778 62.300 0.278 0.000 1.055 218 V CB 0.963 32.882 31.823 0.161 0.000 0.969 218 V HN 0.900 nan 8.190 nan 0.000 0.482 219 G N 3.441 112.237 108.800 -0.008 0.000 2.377 219 G HA2 0.625 4.585 3.960 -0.000 0.000 0.299 219 G HA3 0.625 4.585 3.960 -0.000 0.000 0.299 219 G C -0.087 174.676 174.900 -0.227 0.000 1.150 219 G CA 0.085 45.021 45.100 -0.275 0.000 0.847 219 G HN 0.887 nan 8.290 nan 0.000 0.501 220 T N -0.198 114.194 114.554 -0.269 0.000 2.883 220 T HA 0.728 5.077 4.350 -0.000 0.000 0.296 220 T C -3.134 171.436 174.700 -0.216 0.000 1.117 220 T CA -1.916 60.064 62.100 -0.200 0.000 1.006 220 T CB 2.445 71.244 68.868 -0.116 0.000 1.191 220 T HN 0.248 nan 8.240 nan 0.000 0.508 221 P HA 0.283 nan 4.420 nan 0.000 0.269 221 P C 0.029 177.269 177.300 -0.101 0.000 1.215 221 P CA -0.514 62.503 63.100 -0.138 0.000 0.780 221 P CB 0.185 31.767 31.700 -0.198 0.000 0.898 222 I N 1.479 122.009 120.570 -0.066 0.000 2.826 222 I HA -0.042 4.128 4.170 -0.000 0.000 0.295 222 I C 1.669 177.776 176.117 -0.016 0.000 1.213 222 I CA 1.514 62.785 61.300 -0.048 0.000 1.436 222 I CB -0.688 37.288 38.000 -0.039 0.000 1.348 222 I HN 0.758 nan 8.210 nan 0.000 0.570 223 G N 3.901 112.686 108.800 -0.025 0.000 2.179 223 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 223 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 223 G C 0.464 175.346 174.900 -0.030 0.000 0.977 223 G CA 0.309 45.399 45.100 -0.017 0.000 0.641 223 G HN 0.720 nan 8.290 nan 0.000 0.533 224 S N 1.408 117.083 115.700 -0.041 0.000 2.533 224 S HA 0.452 4.922 4.470 -0.000 0.000 0.282 224 S C 0.194 174.767 174.600 -0.045 0.000 1.304 224 S CA -0.204 57.974 58.200 -0.037 0.000 1.063 224 S CB 1.183 64.373 63.200 -0.017 0.000 0.881 224 S HN 0.219 nan 8.310 nan 0.000 0.493 225 P HA -0.042 nan 4.420 nan 0.000 0.226 225 P C 0.530 177.701 177.300 -0.216 0.000 1.153 225 P CA 0.927 63.918 63.100 -0.182 0.000 0.777 225 P CB -0.088 31.448 31.700 -0.273 0.000 0.794 226 Y N 0.240 120.498 120.300 -0.070 0.000 2.352 226 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 226 Y C 2.895 178.771 175.900 -0.041 0.000 1.136 226 Y CA 0.787 58.845 58.100 -0.069 0.000 1.227 226 Y CB -0.703 37.673 38.460 -0.140 0.000 0.991 226 Y HN -0.143 nan 8.280 nan 0.000 0.545 227 R N 0.945 121.495 120.500 0.083 0.000 2.080 227 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 227 R C 1.228 177.566 176.300 0.064 0.000 1.137 227 R CA 2.182 58.319 56.100 0.062 0.000 0.943 227 R CB -0.555 29.762 30.300 0.029 0.000 0.846 227 R HN 0.287 nan 8.270 nan 0.000 0.431 228 D N 0.431 120.853 120.400 0.037 0.000 2.178 228 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 228 D C 1.913 178.241 176.300 0.046 0.000 0.974 228 D CA 1.118 55.139 54.000 0.035 0.000 0.841 228 D CB -0.018 40.789 40.800 0.012 0.000 0.953 228 D HN 0.319 nan 8.370 nan 0.000 0.478 229 K N 0.181 120.609 120.400 0.047 0.000 2.057 229 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 229 K C 2.242 178.907 176.600 0.107 0.000 1.050 229 K CA 0.581 56.909 56.287 0.069 0.000 0.935 229 K CB 0.066 32.607 32.500 0.069 0.000 0.715 229 K HN 0.157 nan 8.250 nan 0.000 0.439 230 I N 0.816 121.464 120.570 0.129 0.000 2.315 230 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 230 I C 2.143 178.330 176.117 0.116 0.000 1.117 230 I CA 1.102 62.482 61.300 0.133 0.000 1.404 230 I CB -0.371 37.708 38.000 0.131 0.000 1.071 230 I HN 0.162 nan 8.210 nan 0.000 0.419 231 T N 1.370 115.988 114.554 0.106 0.000 2.684 231 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 231 T C 1.953 176.703 174.700 0.084 0.000 1.036 231 T CA 1.282 63.442 62.100 0.100 0.000 1.148 231 T CB -0.093 68.825 68.868 0.083 0.000 0.863 231 T HN 0.121 nan 8.240 nan 0.000 0.436 232 I N 1.508 122.120 120.570 0.071 0.000 2.226 232 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 232 I C 2.885 179.040 176.117 0.063 0.000 1.100 232 I CA 1.093 62.429 61.300 0.059 0.000 1.374 232 I CB -1.624 36.405 38.000 0.049 0.000 1.057 232 I HN 0.187 nan 8.210 nan 0.000 0.413 233 A N 0.940 123.803 122.820 0.073 0.000 1.933 233 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 233 A C 2.383 180.007 177.584 0.066 0.000 1.175 233 A CA 1.277 53.354 52.037 0.066 0.000 0.628 233 A CB -0.721 18.324 19.000 0.076 0.000 0.814 233 A HN 0.368 nan 8.150 nan 0.000 0.444 234 I N -0.876 119.747 120.570 0.087 0.000 2.226 234 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 234 I C 2.418 178.593 176.117 0.097 0.000 1.100 234 I CA 1.162 62.527 61.300 0.107 0.000 1.374 234 I CB -0.247 37.849 38.000 0.161 0.000 1.057 234 I HN 0.386 nan 8.210 nan 0.000 0.413 235 L N 0.660 121.932 121.223 0.082 0.000 2.046 235 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 235 L C 2.496 179.399 176.870 0.055 0.000 1.077 235 L CA 1.869 56.748 54.840 0.066 0.000 0.747 235 L CB -0.696 41.396 42.059 0.054 0.000 0.896 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 Q N -0.764 119.066 119.800 0.050 0.000 2.061 236 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 236 Q C 2.295 178.320 176.000 0.042 0.000 0.984 236 Q CA 2.120 57.947 55.803 0.040 0.000 0.846 236 Q CB -0.364 28.395 28.738 0.035 0.000 0.902 236 Q HN 0.528 nan 8.270 nan 0.000 0.421 237 L N 0.328 121.579 121.223 0.048 0.000 2.083 237 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 237 L C 2.632 179.542 176.870 0.067 0.000 1.083 237 L CA 1.069 55.938 54.840 0.048 0.000 0.752 237 L CB -0.387 41.697 42.059 0.042 0.000 0.899 237 L HN 0.269 nan 8.230 nan 0.000 0.433 238 Q N 0.766 120.613 119.800 0.078 0.000 2.020 238 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 238 Q C 2.040 178.075 176.000 0.060 0.000 0.982 238 Q CA 2.091 57.944 55.803 0.082 0.000 0.838 238 Q CB -0.226 28.561 28.738 0.082 0.000 0.899 238 Q HN 0.453 nan 8.270 nan 0.000 0.423 239 E N -0.271 119.957 120.200 0.047 0.000 2.110 239 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 239 E C 1.519 178.138 176.600 0.032 0.000 0.988 239 E CA 1.146 57.566 56.400 0.033 0.000 0.804 239 E CB -0.021 29.696 29.700 0.029 0.000 0.745 239 E HN 0.543 nan 8.360 nan 0.000 0.458 240 E N -1.115 119.108 120.200 0.037 0.000 2.347 240 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 240 E C 1.058 177.687 176.600 0.047 0.000 1.008 240 E CA 0.431 56.852 56.400 0.036 0.000 0.852 240 E CB 0.184 29.904 29.700 0.033 0.000 0.783 240 E HN 0.498 nan 8.360 nan 0.000 0.505 241 G N 1.432 110.269 108.800 0.062 0.000 2.157 241 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.248 241 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.248 241 G C 0.862 175.837 174.900 0.125 0.000 0.979 241 G CA 0.528 45.685 45.100 0.096 0.000 0.650 241 G HN 0.206 nan 8.290 nan 0.000 0.529 242 K N -0.295 120.159 120.400 0.089 0.000 2.155 242 K HA 0.247 4.567 4.320 -0.000 0.000 0.203 242 K C 2.497 179.151 176.600 0.091 0.000 1.052 242 K CA 1.035 57.366 56.287 0.072 0.000 0.948 242 K CB -0.129 32.392 32.500 0.036 0.000 0.728 242 K HN 0.462 nan 8.250 nan 0.000 0.448 243 L N -0.011 121.288 121.223 0.127 0.000 2.093 243 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 243 L C 2.545 179.556 176.870 0.235 0.000 1.085 243 L CA 1.265 56.217 54.840 0.188 0.000 0.755 243 L CB -0.561 41.631 42.059 0.221 0.000 0.904 243 L HN 0.276 nan 8.230 nan 0.000 0.435 244 H N -0.043 119.092 119.070 0.109 0.000 2.357 244 H HA -0.211 4.345 4.556 -0.000 0.000 0.301 244 H C 2.227 177.618 175.328 0.105 0.000 1.082 244 H CA 1.747 57.851 56.048 0.093 0.000 1.342 244 H CB 0.018 29.815 29.762 0.058 0.000 1.389 244 H HN 0.073 nan 8.280 nan 0.000 0.511 245 M N -0.055 119.566 119.600 0.035 0.000 2.080 245 M HA -0.189 4.290 4.480 -0.000 0.000 0.260 245 M C 1.913 178.221 176.300 0.013 0.000 1.068 245 M CA 1.837 57.118 55.300 -0.031 0.000 1.109 245 M CB -0.447 32.169 32.600 0.027 0.000 1.342 245 M HN 0.508 nan 8.290 nan 0.000 0.405 246 M N -0.396 119.267 119.600 0.105 0.000 2.175 246 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 246 M C 2.080 178.686 176.300 0.510 0.000 1.063 246 M CA 1.533 56.973 55.300 0.234 0.000 1.119 246 M CB -0.456 32.150 32.600 0.009 0.000 1.377 246 M HN 0.124 nan 8.290 nan 0.000 0.415 247 K N 0.764 121.416 120.400 0.420 0.000 2.026 247 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 247 K C 1.804 178.582 176.600 0.297 0.000 1.048 247 K CA 1.379 57.872 56.287 0.343 0.000 0.929 247 K CB -0.076 32.444 32.500 0.034 0.000 0.713 247 K HN 0.170 nan 8.250 nan 0.000 0.439 248 E N 0.551 120.775 120.200 0.041 0.000 2.110 248 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 248 E C 1.917 178.544 176.600 0.045 0.000 0.988 248 E CA 1.072 57.468 56.400 -0.008 0.000 0.804 248 E CB -0.095 29.485 29.700 -0.201 0.000 0.745 248 E HN 0.390 nan 8.360 nan 0.000 0.458 249 K N -0.140 120.255 120.400 -0.009 0.000 2.026 249 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 249 K C 1.747 178.167 176.600 -0.300 0.000 1.048 249 K CA 1.472 57.611 56.287 -0.248 0.000 0.929 249 K CB -0.136 32.098 32.500 -0.443 0.000 0.713 249 K HN 0.092 nan 8.250 nan 0.000 0.439 250 W N -1.047 120.403 121.300 0.250 0.000 2.942 250 W HA 0.098 4.758 4.660 -0.000 0.000 0.263 250 W C 1.142 177.691 176.519 0.050 0.000 1.296 250 W CA -0.618 56.798 57.345 0.118 0.000 1.504 250 W CB 0.245 29.740 29.460 0.058 0.000 1.096 250 W HN 0.138 nan 8.180 nan 0.000 0.639 251 W N 1.063 122.504 121.300 0.234 0.000 3.239 251 W HA 0.245 4.905 4.660 -0.000 0.000 0.368 251 W C 0.738 177.325 176.519 0.112 0.000 1.154 251 W CA -0.661 56.814 57.345 0.216 0.000 1.860 251 W CB -0.299 29.258 29.460 0.161 0.000 1.094 251 W HN -0.382 nan 8.180 nan 0.000 0.643 252 R N 1.220 121.841 120.500 0.201 0.000 2.570 252 R HA 0.330 4.670 4.340 -0.000 0.000 0.277 252 R C 0.294 176.628 176.300 0.056 0.000 1.039 252 R CA 1.295 57.446 56.100 0.085 0.000 1.065 252 R CB 0.243 30.541 30.300 -0.004 0.000 0.964 252 R HN 0.087 nan 8.270 nan 0.000 0.428 253 G N 1.573 110.397 108.800 0.040 0.000 2.428 253 G HA2 0.051 4.010 3.960 -0.000 0.000 0.304 253 G HA3 0.051 4.010 3.960 -0.000 0.000 0.304 253 G C -0.807 174.100 174.900 0.011 0.000 1.303 253 G CA -0.710 44.396 45.100 0.011 0.000 0.825 253 G HN 0.539 nan 8.290 nan 0.000 0.484 254 N N 0.161 118.861 118.700 -0.000 0.000 2.336 254 N HA 0.292 5.032 4.740 -0.000 0.000 0.189 254 N C 1.244 176.758 175.510 0.006 0.000 1.113 254 N CA 1.124 54.175 53.050 0.002 0.000 0.858 254 N CB 0.702 39.186 38.487 -0.005 0.000 0.970 254 N HN 1.546 nan 8.380 nan 0.000 0.471 255 G N 0.494 109.300 108.800 0.010 0.000 2.796 255 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 255 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 255 G C -0.808 174.095 174.900 0.006 0.000 1.381 255 G CA -0.406 44.703 45.100 0.015 0.000 0.867 255 G HN 0.319 nan 8.290 nan 0.000 0.552 256 c N 2.075 120.680 118.600 0.009 0.000 2.431 256 c HA 0.775 5.345 4.570 -0.000 0.000 0.321 256 c C -0.588 173.506 174.090 0.007 0.000 1.202 256 c CA -0.422 55.910 56.329 0.005 0.000 1.398 256 c CB 0.761 43.273 42.510 0.005 0.000 2.047 256 c HN 1.015 nan 8.230 nan 0.000 0.465 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 63.103 63.100 0.005 0.000 0.800 257 P CB 0.000 31.702 31.700 0.003 0.000 0.726